[
  {
    "path": ".flake8",
    "content": "[flake8]\nextend-ignore = E203,E501\nmax-complexity = 99\nmax-line-length = 88\n"
  },
  {
    "path": ".github/CODEOWNERS",
    "content": "* \t@michal-g @zhonge\n"
  },
  {
    "path": ".github/ISSUE_TEMPLATE/bug_report.md",
    "content": "---\nname: Bug report\nabout: Create a report to help us improve\ntitle: ''\nlabels: ''\nassignees: ''\n\n---\n\n**Describe the bug**\nA clear and concise description of what the bug is.\n\n**To Reproduce**\nWhat is the command you used?\n\n**Expected behavior**\nA clear and concise description of what you expected to happen.\n\n**Additional context**\nAdd any other context about the problem here.\n"
  },
  {
    "path": ".github/workflows/beta_release.yml",
    "content": "name: Beta Release\n\non:\n  push:\n    tags:\n      - '[0-9]+\\.[0-9]+\\.[0-9]+-*'\n\njobs:\n  beta-release:\n\n    runs-on: ubuntu-latest\n\n    steps:\n      - uses: actions/checkout@v4\n\n      - name: Upgrade setuptools/build\n        run: |\n          python3 -m venv myenv/\n          myenv/bin/pip install setuptools --upgrade\n\n      - name: Setup Python\n        uses: actions/setup-python@v5\n        with:\n          python-version: '3.9'\n\n      - name: Release to TestPyPI\n        env:\n          TWINE_USERNAME: __token__\n          TWINE_PASSWORD: ${{ secrets.PYPI_API_TOKEN }}\n\n        run: |\n          myenv/bin/python -m pip install --upgrade build\n          myenv/bin/python -m build .\n          myenv/bin/python -m pip install --upgrade twine\n          myenv/bin/python -m pip install importlib_metadata==7.2.1\n          myenv/bin/twine upload --repository testpypi dist/*\n"
  },
  {
    "path": ".github/workflows/release.yml",
    "content": "name: Release\n\non:\n  push:\n    tags:\n      - '[0-9]+.[0-9]+.[0-9]+'\n      - '!*-[a-z]+[0-9]+'\n\njobs:\n  release:\n\n    runs-on: ubuntu-latest\n\n    steps:\n      - uses: actions/checkout@v4\n\n      - name: Upgrade setuptools/build\n        run: |\n          python3 -m venv myenv/\n          myenv/bin/pip install setuptools --upgrade\n\n      - name: Setup Python\n        uses: actions/setup-python@v5\n        with:\n          python-version: '3.9'\n\n      - name: Release to pypi\n        env:\n          TWINE_USERNAME: __token__\n          TWINE_PASSWORD: ${{ secrets.PYPI_MAIN_TOKEN }}\n\n        run: |\n          myenv/bin/python -m pip install --upgrade build\n          myenv/bin/python -m build .\n          myenv/bin/python -m pip install --upgrade twine\n          myenv/bin/python -m pip install importlib_metadata==7.2.1\n          myenv/bin/twine upload dist/*\n"
  },
  {
    "path": ".github/workflows/style.yml",
    "content": "name: Code Linting\n\non:\n  push:\n    branches: [ main, develop ]\n    tags:\n      - '[0-9]+\\.[0-9]+\\.[0-9]+'\n      - '[0-9]+\\.[0-9]+\\.[0-9]+-*'\n  pull_request:\n    branches: [ main, develop ]\n\njobs:\n  run_tests:\n\n    runs-on: ubuntu-latest\n\n    steps:\n      - uses: actions/checkout@v4\n\n      - name: Setup Python\n        uses: actions/setup-python@v5\n        with:\n          python-version: '3.10'\n          check-latest: true\n\n      - name: Install cryoDRGN with dev dependencies\n        run: |\n          python3 -m pip install .[dev]\n\n      - name: Run pre-commit checks\n        run: |\n          pre-commit run --all-files --show-diff-on-failure\n\n      - name: Run Pyright\n        run: |\n          pyright --version\n          #pyright\n"
  },
  {
    "path": ".github/workflows/tests.yml",
    "content": "name: CI Testing\n\non:\n  push:\n    branches: [ develop ]\n    tags:\n      - '[0-9]+\\.[0-9]+\\.[0-9]+'\n      - '[0-9]+\\.[0-9]+\\.[0-9]+-*'\n  pull_request:\n    branches: [ main ]\n\njobs:\n  run_tests:\n\n    runs-on: ${{ matrix.os }}\n    strategy:\n      matrix:\n        python: [ '3.10', '3.11' , '3.12' , '3.13' ]\n        os: [ macos-latest, ubuntu-latest ]\n        include:\n          - python: '3.10'\n            torch: '2.0'\n          - python: '3.11'\n            torch: '2.3'\n          - python: '3.12'\n            torch: '2.6'\n          - python: '3.13'\n            torch: '2.9'\n      fail-fast: false\n\n    steps:\n      - uses: actions/checkout@v4\n\n      - name: Setup Python\n        uses: actions/setup-python@v5\n        with:\n          python-version: ${{ matrix.python }}\n\n      - name: Install cryoDRGN with pytest dependencies\n        run: |\n          python3 -m pip install --upgrade pip\n          python3 -m pip install pytest-xdist\n          python3 -m pip install .\n          python3 -m pip uninstall -y torch\n          python3 -m pip cache purge\n          python3 -m pip install torch==${{ matrix.torch }}\n\n      - name: Pytest\n        run: |\n          pytest -v -n2 --dist=loadscope --show-capture=stderr\n"
  },
  {
    "path": ".gitignore",
    "content": "# Byte-compiled / optimized / DLL files\n__pycache__/\n*.py[cod]\n*$py.class\n\n# C extensions\n*.so\n\n# Distribution / packaging\n.Python\n.DS_Store\nenv/\nbuild/\ndevelop-eggs/\ndocs/generated/\ndist/\ndownloads/\neggs/\n.eggs/\n.idea/\nlib/\nlib64/\nparts/\nsdist/\nvar/\nwheels/\n*.egg-info/\n.installed.cfg\n*.egg\n\n# PyInstaller\n#  Usually these files are written by a python script from a template\n#  before PyInstaller builds the exe, so as to inject date/other infos into it.\n*.manifest\n*.spec\n\n# Installer logs\npip-log.txt\npip-delete-this-directory.txt\n\n# Unit test / coverage reports\nhtmlcov/\n.tox/\n.coverage\n.coverage.*\n.cache\nnosetests.xml\ncoverage.xml\n*.cover\n.hypothesis/\n\n# Translations\n*.mo\n*.pot\n\n# Django stuff:\n*.log\nlocal_settings.py\n\n# Flask stuff:\ninstance/\n.webassets-cache\n\n# Scrapy stuff:\n.scrapy\n\n# Sphinx documentation\ndocs/_build/\n\n# PyBuilder\ntarget/\n\n# Jupyter Notebook\n.ipynb_checkpoints\n\n# pyenv\n.python-version\ncryodrgn/_version.py\n\n# celery beat schedule file\ncelerybeat-schedule\n\n# SageMath parsed files\n*.sage.py\n\n# dotenv\n.env\n\n# virtualenv\n.venv\nvenv/\nENV/\n\n# Spyder project settings\n.spyderproject\n.spyproject\n\n# Rope project settings\n.ropeproject\n\n# mkdocs documentation\n/site\n\n# mypy\n.mypy_cache/\n"
  },
  {
    "path": ".pre-commit-config.yaml",
    "content": "# See https://pre-commit.com for more information\n# See https://pre-commit.com/hooks.html for more hooks\n\nexclude: '.cs$|.star$'\n\nrepos:\n-   repo: https://github.com/pre-commit/pre-commit-hooks\n    rev: v3.2.0\n    hooks:\n    -   id: trailing-whitespace\n    -   id: end-of-file-fixer\n\n-   repo: https://github.com/pycqa/flake8\n    rev: '6.1.0'\n    hooks:\n    -   id: flake8\n\n-   repo: https://github.com/psf/black\n    rev: 22.10.0\n    hooks:\n      - id: black\n        language_version: python3\n\n-   repo: https://github.com/MarcoGorelli/absolufy-imports\n    rev: v0.3.1\n    hooks:\n    -   id: absolufy-imports\n"
  },
  {
    "path": "LICENSE.txt",
    "content": "                    GNU GENERAL PUBLIC LICENSE\n                       Version 3, 29 June 2007\n\n Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/>\n Everyone is permitted to copy and distribute verbatim copies\n of this license document, but changing it is not allowed.\n\n                            Preamble\n\n  The GNU General Public License is a free, copyleft license for\nsoftware and other kinds of works.\n\n  The licenses for most software and other practical works are designed\nto take away your freedom to share and change the works.  By contrast,\nthe GNU General Public License is intended to guarantee your freedom to\nshare and change all versions of a program--to make sure it remains free\nsoftware for all its users.  We, the Free Software Foundation, use the\nGNU General Public License for most of our software; it applies also to\nany other work released this way by its authors.  You can apply it to\nyour programs, too.\n\n  When we speak of free software, we are referring to freedom, not\nprice.  Our General Public Licenses are designed to make sure that you\nhave the freedom to distribute copies of free software (and charge for\nthem if you wish), that you receive source code or can get it if you\nwant it, that you can change the software or use pieces of it in new\nfree programs, and that you know you can do these things.\n\n  To protect your rights, we need to prevent others from denying you\nthese rights or asking you to surrender the rights.  Therefore, you have\ncertain responsibilities if you distribute copies of the software, or if\nyou modify it: responsibilities to respect the freedom of others.\n\n  For example, if you distribute copies of such a program, whether\ngratis or for a fee, you must pass on to the recipients the same\nfreedoms that you received.  You must make sure that they, too, receive\nor can get the source code.  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Therefore, we\nhave designed this version of the GPL to prohibit the practice for those\nproducts.  If such problems arise substantially in other domains, we\nstand ready to extend this provision to those domains in future versions\nof the GPL, as needed to protect the freedom of users.\n\n  Finally, every program is threatened constantly by software patents.\nStates should not allow patents to restrict development and use of\nsoftware on general-purpose computers, but in those that do, we wish to\navoid the special danger that patents applied to a free program could\nmake it effectively proprietary.  To prevent this, the GPL assures that\npatents cannot be used to render the program non-free.\n\n  The precise terms and conditions for copying, distribution and\nmodification follow.\n\n                       TERMS AND CONDITIONS\n\n  0. 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For example, Corresponding Source\nincludes interface definition files associated with source files for\nthe work, and the source code for shared libraries and dynamically\nlinked subprograms that the work is specifically designed to require,\nsuch as by intimate data communication or control flow between those\nsubprograms and other parts of the work.\n\n  The Corresponding Source need not include anything that users\ncan regenerate automatically from other parts of the Corresponding\nSource.\n\n  The Corresponding Source for a work in source code form is that\nsame work.\n\n  2. Basic Permissions.\n\n  All rights granted under this License are granted for the term of\ncopyright on the Program, and are irrevocable provided the stated\nconditions are met.  This License explicitly affirms your unlimited\npermission to run the unmodified Program.  The output from running a\ncovered work is covered by this License only if the output, given its\ncontent, constitutes a covered work.  This License acknowledges your\nrights of fair use or other equivalent, as provided by copyright law.\n\n  You may make, run and propagate covered works that you do not\nconvey, without conditions so long as your license otherwise remains\nin force.  You may convey covered works to others for the sole purpose\nof having them make modifications exclusively for you, or provide you\nwith facilities for running those works, provided that you comply with\nthe terms of this License in conveying all material for which you do\nnot control copyright.  Those thus making or running the covered works\nfor you must do so exclusively on your behalf, under your direction\nand control, on terms that prohibit them from making any copies of\nyour copyrighted material outside their relationship with you.\n\n  Conveying under any other circumstances is permitted solely under\nthe conditions stated below.  Sublicensing is not allowed; section 10\nmakes it unnecessary.\n\n  3. Protecting Users' Legal Rights From Anti-Circumvention Law.\n\n  No covered work shall be deemed part of an effective technological\nmeasure under any applicable law fulfilling obligations under article\n11 of the WIPO copyright treaty adopted on 20 December 1996, or\nsimilar laws prohibiting or restricting circumvention of such\nmeasures.\n\n  When you convey a covered work, you waive any legal power to forbid\ncircumvention of technological measures to the extent such circumvention\nis effected by exercising rights under this License with respect to\nthe covered work, and you disclaim any intention to limit operation or\nmodification of the work as a means of enforcing, against the work's\nusers, your or third parties' legal rights to forbid circumvention of\ntechnological measures.\n\n  4. 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But this requirement does not apply\nif neither you nor any third party retains the ability to install\nmodified object code on the User Product (for example, the work has\nbeen installed in ROM).\n\n  The requirement to provide Installation Information does not include a\nrequirement to continue to provide support service, warranty, or updates\nfor a work that has been modified or installed by the recipient, or for\nthe User Product in which it has been modified or installed.  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Termination.\n\n  You may not propagate or modify a covered work except as expressly\nprovided under this License.  Any attempt otherwise to propagate or\nmodify it is void, and will automatically terminate your rights under\nthis License (including any patent licenses granted under the third\nparagraph of section 11).\n\n  However, if you cease all violation of this License, then your\nlicense from a particular copyright holder is reinstated (a)\nprovisionally, unless and until the copyright holder explicitly and\nfinally terminates your license, and (b) permanently, if the copyright\nholder fails to notify you of the violation by some reasonable means\nprior to 60 days after the cessation.\n\n  Moreover, your license from a particular copyright holder is\nreinstated permanently if the copyright holder notifies you of the\nviolation by some reasonable means, this is the first time you have\nreceived notice of violation of this License (for any work) from that\ncopyright holder, and you cure the violation prior to 30 days after\nyour receipt of the notice.\n\n  Termination of your rights under this section does not terminate the\nlicenses of parties who have received copies or rights from you under\nthis License.  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  },
  {
    "path": "MANIFEST.in",
    "content": "include cryodrgn/templates/*ipynb\n"
  },
  {
    "path": "README.md",
    "content": "![pypi-downloads](https://img.shields.io/pypi/dm/cryodrgn?style=flat&label=PyPI%20Downloads&logo=pypi&logoColor=%233775A9&labelColor=%23FFF8EC)\n![stable-release](https://img.shields.io/pypi/v/cryodrgn?style=flat&logo=pypi&logoColor=%233775A9&logoSize=auto&label=stable%20release&labelColor=%23FFF8EC)\n![beta-release](https://img.shields.io/pypi/v/cryodrgn?pypiBaseUrl=https%3A%2F%2Ftest.pypi.org&style=flat&logo=pypi&logoColor=%233775A9&logoSize=auto&label=beta%20release&labelColor=%23FFF8EC)\n![grading](https://img.shields.io/codefactor/grade/github/michal-g/cryodrgn-internal/main?style=flat&logo=codefactor&logoColor=%23F44A6A&logoSize=auto&label=CodeFactor%20Grade&labelColor=%23FFF8EC)\n![ci-test](https://github.com/ml-struct-bio/cryodrgn/actions/workflows/tests.yml/badge.svg)\n\n\n# :snowflake::dragon: cryoDRGN: Deep Reconstructing Generative Networks for cryo-EM and cryo-ET heterogeneous reconstruction\n\nCryoDRGN is a neural network based algorithm for heterogeneous cryo-EM reconstruction. In particular, the method models\na *continuous* distribution over 3D structures by using a neural network based representation for the volume.\n\n\n## Documentation\n\nThe latest documentation for cryoDRGN is available in our [user guide](https://ez-lab.gitbook.io/cryodrgn/), including\nan overview and walkthrough of cryoDRGN installation, training and analysis. A brief quick start is provided below.\n\nFor any feedback, questions, or bugs, please file a Github issue or start a Github discussion.\n\n\n### Updates in Version 4.2.x\n* [NEW] interactive dashboard for visualizing cryoDRGN results in a series of web apps\n* [NEW] cryoDRGN-AI *ab initio* reconstruction method integrated into cryoDRGN as `cryodrgn abinit`\n\t* former ab-initio reconstruction methods are deprecated as `cryodrgn abinit_het_old` and `cryodrgn abinit_homo_old`\n\t* `cryodrgn analyze`, `landscape`, etc. now support cryoDRGN-AI models as well as the previous cryoDRGN models\n* more memory-efficient *ab initio* reconstruction\n* support for Python 3.13 and PyTorch 2.9; PyTorch <2.0 is no longer supported\n\nA full list of cryoDRGN version updates can be found at our\n[release notes](https://github.com/ml-struct-bio/cryodrgn/releases).\n\n\n## Installation\n\n`cryodrgn` may be installed via `pip`, and we recommend installing `cryodrgn` in a clean conda environment.\nOur package is compatible with Python versions 3.10 through 3.13;\nwe recommend using the latest available Python version:\n\n    # Create and activate conda environment\n    (base) $ conda create --name cryodrgn python=3.13\n    (cryodrgn) $ conda activate cryodrgn\n\n    # install cryodrgn\n    (cryodrgn) $ pip install cryodrgn\n\nYou can alternatively install a newer, less stable, development version of `cryodrgn` using our beta release channel:\n\n    (cryodrgn) $ pip install -i https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple/ cryodrgn --pre\n\nMore installation instructions are found in the [documentation](https://ez-lab.gitbook.io/cryodrgn/installation).\n\n\n## Quickstart: heterogeneous reconstruction with consensus poses\n\n### 1. Preprocess image stack\n\nFirst resize your particle images using the `cryodrgn downsample` command:\n\n<details><summary><code>$ cryodrgn downsample -h</code></summary>\n\n    usage: cryodrgn downsample [-h] -D D -o MRCS [--is-vol] [--chunk CHUNK]\n                               [--datadir DATADIR]\n                               mrcs\n\n    Downsample an image stack or volume by clipping fourier frequencies\n\n    positional arguments:\n      mrcs               Input images or volume (.mrc, .mrcs, .star, .cs, or .txt)\n\n    optional arguments:\n      -h, --help         show this help message and exit\n      -D D               New box size in pixels, must be even\n      -o MRCS            Output image stack (.mrcs) or volume (.mrc)\n      --is-vol           Flag if input .mrc is a volume\n      --chunk CHUNK      Chunksize (in # of images) to split particle stack when\n                         saving\n      --relion31         Flag for relion3.1 star format\n      --datadir DATADIR  Optionally provide path to input .mrcs if loading from a\n                         .star or .cs file\n      --max-threads MAX_THREADS\n                         Maximum number of CPU cores for parallelization (default: 16)\n      --ind PKL          Filter image stack by these indices\n\n</details>\n\nWe recommend first downsampling images to 128x128 since larger images can take much longer to train:\n\n    $ cryodrgn downsample [input particle stack] -D 128 -o particles.128.mrcs\n\nThe maximum recommended image size is D=256, so we also recommend downsampling your images to D=256 if your images\nare larger than 256x256:\n\n    $ cryodrgn downsample [input particle stack] -D 256 -o particles.256.mrcs\n\nThe input file format can be a single `.mrcs` file, a `.txt` file containing paths to multiple `.mrcs` files, a RELION\n`.star` file, or a cryoSPARC `.cs` file. For the latter two options, if the relative paths to the `.mrcs` are broken,\nthe argument `--datadir` can be used to supply the path to where the `.mrcs` files are located.\n\nIf there are memory issues with downsampling large particle stacks, add the `--chunk 10000` argument to\nsave images as separate `.mrcs` files of 10k images.\n\n### 2. Parse image poses from a consensus homogeneous reconstruction\n\nCryoDRGN expects image poses to be stored in a binary pickle format (`.pkl`). Use the `parse_pose_star` or\n`parse_pose_csparc` command to extract the poses from a `.star` file or a `.cs` file, respectively.\n\nExample usage to parse image poses from a RELION 3.1 starfile:\n\n    $ cryodrgn parse_pose_star particles.star -o pose.pkl\n\nExample usage to parse image poses from a cryoSPARC homogeneous refinement particles.cs file:\n\n    $ cryodrgn parse_pose_csparc cryosparc_P27_J3_005_particles.cs -o pose.pkl -D 300\n\n**Note:** The `-D` argument should be the box size of the consensus refinement (and not the downsampled\nimages from step 1) so that the units for translation shifts are parsed correctly.\n\n### 3. Parse CTF parameters from a .star/.cs file\n\nCryoDRGN expects CTF parameters to be stored in a binary pickle format (`.pkl`).\nUse the `parse_ctf_star` or `parse_ctf_csparc` command to extract the relevant CTF parameters from a `.star` file\nor a `.cs` file, respectively.\n\nExample usage for a .star file:\n\n    $ cryodrgn parse_ctf_star particles.star -o ctf.pkl\n\nIf the box size and Angstrom/pixel values are not included in the .star file under fields `_rlnImageSize` and\n`_rlnImagePixelSize` respectively, the `-D` and `--Apix` arguments to `parse_ctf_star` should be used instead to\nprovide the original parameters of the input file (before any downsampling):\n\n    $ cryodrgn parse_ctf_star particles.star -D 300 --Apix 1.03 -o ctf.pkl\n\nExample usage for a .cs file:\n\n    $ cryodrgn parse_ctf_csparc cryosparc_P27_J3_005_particles.cs -o ctf.pkl\n\n\n### 4. (Optional) Test pose/CTF parameters parsing\n\nNext, test that pose and CTF parameters were parsed correctly using the voxel-based backprojection script.\nThe goal is to quickly verify that there are no major problems with the extracted values and that the output structure\nresembles the structure from the consensus reconstruction before training.\n\nExample usage:\n\n    $ cryodrgn backproject_voxel projections.128.mrcs \\\n            --poses pose.pkl \\\n            --ctf ctf.pkl \\\n            -o backproject.128 \\\n            --first 10000\n\nThe output structure `backproject.128/backproject.mrc` will not be identical to the consensus reconstruction because we\nonly used the first 10k particles images for quicker results.\nIf the structure is too noisy to interpret, you can use more images with `--first 25000` or use the\nentire particle stack (by leaving off the `--first` flag).\n\n**Note:** If the volume does not resemble your structure, you may need to use the flag `--uninvert-data`.\nThis flips the data sign (e.g. light-on-dark or dark-on-light), which may be needed depending on the\nconvention used in upstream processing tools.\n\n\n### 5. Running cryoDRGN heterogeneous reconstruction\n\nWhen the input images (.mrcs), poses (.pkl), and CTF parameters (.pkl) have been prepared, a cryoDRGN model\ncan be trained with following command:\n\n<details><summary><code>$ cryodrgn train_vae -h</code></summary>\n\n\tusage: cryodrgn train_vae [-h] -o OUTDIR --zdim ZDIM --poses POSES [--ctf pkl]\n\t                          [--load WEIGHTS.PKL] [--checkpoint CHECKPOINT]\n\t                          [--log-interval LOG_INTERVAL] [-v] [--seed SEED]\n\t                          [--ind PKL] [--uninvert-data] [--no-window]\n\t                          [--window-r WINDOW_R] [--datadir DATADIR] [--lazy]\n\t                          [--max-threads MAX_THREADS]\n\t                          [--tilt TILT] [--tilt-deg TILT_DEG] [-n NUM_EPOCHS]\n\t                          [-b BATCH_SIZE] [--wd WD] [--lr LR] [--beta BETA]\n\t                          [--beta-control BETA_CONTROL] [--norm NORM NORM]\n\t                          [--no-amp] [--multigpu] [--do-pose-sgd]\n\t                          [--pretrain PRETRAIN] [--emb-type {s2s2,quat}]\n\t                          [--pose-lr POSE_LR] [--enc-layers QLAYERS]\n\t                          [--enc-dim QDIM]\n\t                          [--encode-mode {conv,resid,mlp,tilt}]\n\t                          [--enc-mask ENC_MASK] [--use-real]\n\t                          [--dec-layers PLAYERS] [--dec-dim PDIM]\n\t                          [--pe-type {geom_ft,geom_full,geom_lowf,geom_nohighf,linear_lowf,gaussian,none}]\n\t                          [--feat-sigma FEAT_SIGMA] [--pe-dim PE_DIM]\n\t                          [--domain {hartley,fourier}]\n\t                          [--activation {relu,leaky_relu}]\n\t                          particles\n\n\tTrain a VAE for heterogeneous reconstruction with known pose\n\n\tpositional arguments:\n\t  particles             Input particles (.mrcs, .star, .cs, or .txt)\n\n\toptional arguments:\n\t  -h, --help            show this help message and exit\n\t  -o OUTDIR, --outdir OUTDIR\n\t                        Output directory to save model\n\t  --zdim ZDIM           Dimension of latent variable\n\t  --poses POSES         Image poses (.pkl)\n\t  --ctf pkl             CTF parameters (.pkl)\n\t  --load WEIGHTS.PKL    Initialize training from a checkpoint\n\t  --checkpoint CHECKPOINT\n\t                        Checkpointing interval in N_EPOCHS (default: 1)\n\t  --log-interval LOG_INTERVAL\n\t                        Logging interval in N_IMGS (default: 1000)\n\t  -v, --verbose         Increaes verbosity\n\t  --seed SEED           Random seed\n\n\tDataset loading:\n\t  --ind PKL             Filter particle stack by these indices\n\t  --uninvert-data       Do not invert data sign\n\t  --no-window           Turn off real space windowing of dataset\n\t  --window-r WINDOW_R   Windowing radius (default: 0.85)\n\t  --datadir DATADIR     Path prefix to particle stack if loading relative\n\t                        paths from a .star or .cs file\n\t  --lazy                Lazy loading if full dataset is too large to fit in\n\t                        memory (Should copy dataset to SSD)\n\t  --max-threads MAX_THREADS\n\t                        Maximum number of CPU cores for FFT parallelization\n\t                        (default: 16)\n\n\tTilt series:\n\t  --tilt TILT           Particles (.mrcs)\n\t  --tilt-deg TILT_DEG   X-axis tilt offset in degrees (default: 45)\n\n\tTraining parameters:\n\t  -n NUM_EPOCHS, --num-epochs NUM_EPOCHS\n\t                        Number of training epochs (default: 20)\n\t  -b BATCH_SIZE, --batch-size BATCH_SIZE\n\t                        Minibatch size (default: 8)\n\t  --wd WD               Weight decay in Adam optimizer (default: 0)\n\t  --lr LR               Learning rate in Adam optimizer (default: 0.0001)\n\t  --beta BETA           Choice of beta schedule or a constant for KLD weight\n\t                        (default: 1/zdim)\n\t  --beta-control BETA_CONTROL\n\t                        KL-Controlled VAE gamma. Beta is KL target. (default:\n\t                        None)\n\t  --norm NORM NORM      Data normalization as shift, 1/scale (default: 0, std\n\t                        of dataset)\n\t  --no-amp              Do not use mixed-precision training\n\t  --multigpu            Parallelize training across all detected GPUs\n\n\tPose SGD:\n\t  --do-pose-sgd         Refine poses with gradient descent\n\t  --pretrain PRETRAIN   Number of epochs with fixed poses before pose SGD\n\t                        (default: 1)\n\t  --emb-type {s2s2,quat}\n\t                        SO(3) embedding type for pose SGD (default: quat)\n\t  --pose-lr POSE_LR     Learning rate for pose optimizer (default: 0.0003)\n\n\tEncoder Network:\n\t  --enc-layers QLAYERS  Number of hidden layers (default: 3)\n\t  --enc-dim QDIM        Number of nodes in hidden layers (default: 1024)\n\t  --encode-mode {conv,resid,mlp,tilt}\n\t                        Type of encoder network (default: resid)\n\t  --enc-mask ENC_MASK   Circular mask of image for encoder (default: D/2; -1\n\t                        for no mask)\n\t  --use-real            Use real space image for encoder (for convolutional\n\t                        encoder)\n\n\tDecoder Network:\n\t  --dec-layers PLAYERS  Number of hidden layers (default: 3)\n\t  --dec-dim PDIM        Number of nodes in hidden layers (default: 1024)\n\t  --pe-type {geom_ft,geom_full,geom_lowf,geom_nohighf,linear_lowf,gaussian,none}\n\t                        Type of positional encoding (default: gaussian)\n\t  --feat-sigma FEAT_SIGMA\n\t                        Scale for random Gaussian features\n\t  --pe-dim PE_DIM       Num features in positional encoding (default: image D)\n\t  --domain {hartley,fourier}\n\t                        Decoder representation domain (default: fourier)\n\t  --activation {relu,leaky_relu}\n\t                        Activation (default: relu)\n\n</details>\n\nMany of the parameters of this script have sensible defaults. The required arguments are:\n\n* an input image stack (`.mrcs` or other listed file types)\n* `--poses`, image poses (`.pkl`) that correspond to the input images\n* `--ctf`, ctf parameters (`.pkl`), unless phase-flipped images are used\n* `--zdim`, the dimension of the latent variable\n* `-o`, a clean output directory for saving results\n\nAdditional parameters that may be adjusted include:\n\n* `-n`, Number of epochs to train\n* `--uninvert-data`, Used if particles are dark on light (negative stain format)\n* Architecture parameters with `--enc-layers`, `--enc-dim`, `--dec-layers`, `--dec-dim`\n* `--multigpu` to enable parallelized training across multiple GPUs\n* `-b`, Minibatch size (affects training speed/dynamics)\n\n### Recommended usage:\n\n1) We highly recommend first training on downsampled images (e.g. D=128) to sanity check results and perform any particle filtering (e.g. of junk particles). If your dataset is very large (>300k particles), we also recommend training on a subset of your dataset.\n\nExample command to train a cryoDRGN model for 25 epochs on an image dataset `particles.128.mrcs`\nwith poses `pose.pkl` and ctf parameters `ctf.pkl`:\n\n    # 8-D latent variable model, small images\n    $ cryodrgn train_vae particles.128.mrcs \\\n            --poses pose.pkl \\\n            --ctf ctf.pkl \\\n            --zdim 8 -n 25 \\\n            -o 00_cryodrgn128\n\n2) After validating that the initial cryodrgn results are sensible (e.g. after any particle filtering or pose optimization),\nthen train on the full resolution images (up to D=256):\n\nExample command to train a cryoDRGN model for 25 epochs on an image dataset `particles.256.mrcs`\nwith poses `pose.pkl` and ctf parameters `ctf.pkl`:\n\n    # 8-D latent variable model, larger images\n    $ cryodrgn train_vae particles.256.mrcs \\\n            --poses pose.pkl \\\n            --ctf ctf.pkl \\\n            --zdim 8 -n 25 \\\n            -o 01_cryodrgn256\n\nThe number of epochs `-n` refers to the number of full passes through the dataset for training, and should be modified\ndepending on the number of particles in the dataset. For a 100k particle dataset on 1 V100 GPU,\nthe above settings required ~12 min/epoch for D=128 images and ~47 min/epoch for D=256 images.\n\nIf you would like to train longer, a training job can be extended with the `--load` argument.\nFor example to extend the training of the previous example to 50 epochs:\n\n    $ cryodrgn train_vae particles.256.mrcs \\\n            --poses pose.pkl \\\n            --ctf ctf.pkl \\\n            --zdim 8 -n 50 \\\n            -o 01_cryodrgn256 \\\n            --load 01_cryodrgn256/weights.25.pkl # 1-based indexing\n\n### Accelerated training with GPU parallelization\n\nUse cryoDRGN's `--multigpu` flag to parallelize training across all detected GPUs on the machine.\nTo select specific GPUs for cryoDRGN, use the environmental variable `CUDA_VISIBLE_DEVICES`, e.g.:\n\n    $ cryodrgn train_vae ... # Run on GPU 0\n    $ cryodrgn train_vae ... --multigpu # Run on all GPUs on the machine\n    $ CUDA_VISIBLE_DEVICES=0,3 cryodrgn train_vae ... --multigpu # Run on GPU 0,3\n\nWe recommend using `--multigpu` for large images, e.g. D=256.\nNote that GPU computation may not be the training bottleneck for smaller images (D=128).\nIn this case, `--multigpu` may not speed up training (while taking up additional compute resources).\n\nWith `--multigpu`, the batch size is multiplied by the number of available GPUs to better utilize GPU resources.\nWe note that GPU utilization may be further improved by increasing the batch size (e.g. `-b 16`), however,\nfaster wall-clock time per epoch does not necessarily lead to faster *convergence* since the training dynamics\nare affected (fewer model updates per epoch with larger `-b`).\nThus, using `--multigpu` may require increasing the total number of epochs. As a best practice, we recommend\nfirst training for 25 epochs (or however many is practical for your dataset size), and then doubling to 50 epochs\nto check for model convergence by inspecting if the final results have changed.\n\n### Local pose refinement -- *beta*\n\nDepending on the quality of the consensus reconstruction, image poses may contain errors.\nImage poses may be *locally* refined using the `--do-pose-sgd` flag, however, we recommend reaching out to the\ndevelopers for recommended training settings.\n\nFor global pose optimization or *ab initio* reconstruction, please see our [cryoDRGN-AI](https://cryodrgnai.cs.princeton.edu/) method.\n\n## 6. Analysis of results\n\nOnce the model has finished training, the output directory will contain a configuration file `config.yaml`,\nneural network weights `weights.pkl`, image poses (if performing pose sgd) `pose.pkl`,\nand the latent embeddings for each image `z.pkl`.\nThe latent embeddings are provided in the same order as the input particles.\nTo analyze these results, use the `cryodrgn analyze` command to visualize the latent space and generate structures.\n`cryodrgn analyze` will also provide a template jupyter notebook for further interactive visualization and analysis.\n\n\n### cryodrgn analyze\n\n<details><summary><code>$ cryodrgn analyze -h</code></summary>\n\n\tusage: cryodrgn analyze [-h] [--device DEVICE] [-o OUTDIR] [--skip-vol]\n\t                        [--skip-umap] [--Apix APIX] [--flip] [--invert]\n\t                        [-d DOWNSAMPLE] [--pc PC] [--ksample KSAMPLE]\n\t                        workdir epoch\n\n\tVisualize latent space and generate volumes\n\n\tpositional arguments:\n\t  workdir               Directory with cryoDRGN results\n\t  epoch                 Epoch number N to analyze (1-based indexing,\n\t                        corresponding to z.N.pkl, weights.N.pkl)\n\n\toptional arguments:\n\t  -h, --help            show this help message and exit\n\t  --device DEVICE       Optionally specify CUDA device\n\t  -o OUTDIR, --outdir OUTDIR\n\t                        Output directory for analysis results (default:\n\t                        [workdir]/analyze.[epoch])\n\t  --skip-vol            Skip generation of volumes\n\t  --skip-umap           Skip running UMAP\n\n\tExtra arguments for volume generation:\n\t  --Apix APIX           Pixel size to add to .mrc header (default: 1 A/pix)\n\t  --flip                Flip handedness of output volumes\n\t  --invert              Invert contrast of output volumes\n\t  -d DOWNSAMPLE, --downsample DOWNSAMPLE\n\t                        Downsample volumes to this box size (pixels)\n\t  --pc PC               Number of principal component traversals to generate\n\t                        (default: 2)\n\t  --ksample KSAMPLE     Number of kmeans samples to generate (default: 20)\n\n</details>\n\nThis script runs a series of standard analyses:\n\n* PCA visualization of the latent embeddings\n* UMAP visualization of the latent embeddings\n* Generation of volumes. See note [1].\n* Generation of trajectories along the first and second principal components of the latent embeddings\n* Generation of template jupyter notebooks that may be used for further interactive analyses, visualization, and volume generation\n\nExample usage to analyze results from the direction `01_cryodrgn256` containing results after 25 epochs of training:\n\n    $ cryodrgn analyze 01_cryodrgn256 25 --Apix 1.31  # 25 for 1-based indexing of epoch numbers\n\nNotes:\n\n[1] Volumes are generated after k-means clustering of the latent embeddings with k=20 by default.\nNote that we use k-means clustering here not to identify clusters, but to segment the latent space and\ngenerate structures from different regions of the latent space.\nThe number of structures that are generated may be increased with the option `--ksample`.\n\n[2] The `cryodrgn analyze` command chains together a series of calls to `cryodrgn eval_vol` and other scripts\nthat can be run separately for more flexibility.\nThese scripts are located in the `analysis_scripts` directory within the source code.\n\n[3] In particular, you may find it useful to perform filtering of particles separately from other analyses. This can\ndone using our interactive interface available from the command line: `cryodrgn filter 01_cryodrgn256`.\n\n[4] `--Apix` only needs to be given if it is not present in the CTF file that was used in training.\n\n\n### Generating additional volumes\n\nA simple way of generating additional volumes is to increase the number of k-means samples in `cryodrgn analyze`\nby using the flag `--ksample 100` (for 100 structures).\nFor additional flexibility, `cryodrgn eval_vol` may be called directly:\n\n<details><summary><code>$ cryodrgn eval_vol -h</code></summary>\n\n\tusage: cryodrgn eval_vol [-h] -c PKL -o O [--prefix PREFIX] [-v]\n\t                         [-z [Z [Z ...]]] [--z-start [Z_START [Z_START ...]]]\n\t                         [--z-end [Z_END [Z_END ...]]] [-n N] [--zfile ZFILE]\n\t                         [--Apix APIX] [--flip] [-d DOWNSAMPLE]\n\t                         [--norm NORM NORM] [-D D] [--enc-layers QLAYERS]\n\t                         [--enc-dim QDIM] [--zdim ZDIM]\n\t                         [--encode-mode {conv,resid,mlp,tilt}]\n\t                         [--dec-layers PLAYERS] [--dec-dim PDIM]\n\t                         [--enc-mask ENC_MASK]\n\t                         [--pe-type {geom_ft,geom_full,geom_lowf,geom_nohighf,linear_lowf,none}]\n\t                         [--pe-dim PE_DIM] [--domain {hartley,fourier}]\n\t                         [--l-extent L_EXTENT]\n\t                         [--activation {relu,leaky_relu}]\n\t                         weights\n\n\tEvaluate the decoder at specified values of z\n\n\tpositional arguments:\n\t  weights               Model weights\n\n\toptional arguments:\n\t  -h, --help             show this help message and exit\n\t  -c YAML, --config YAML CryoDRGN config.yaml file\n\t  -o O                   Output .mrc or directory\n\t  --prefix PREFIX        Prefix when writing out multiple .mrc files (default: vol_)\n\t  -v, --verbose          Increase verbosity\n\n\tSpecify z values:\n\t  -z [Z [Z ...]]        Specify one z-value\n\t  --z-start [Z_START [Z_START ...]]\n\t                        Specify a starting z-value\n\t  --z-end [Z_END [Z_END ...]]\n\t                        Specify an ending z-value\n\t  -n N                  Number of structures between [z_start, z_end]\n\t  --zfile ZFILE         Text file with z-values to evaluate\n\n\tVolume arguments:\n\t  --Apix APIX           Pixel size to add to .mrc header (default: 1 A/pix)\n\t  --flip                Flip handedness of output volume\n\t  -d DOWNSAMPLE, --downsample DOWNSAMPLE\n\t                        Downsample volumes to this box size (pixels)\n\n\tOverwrite architecture hyperparameters in config.yaml:\n\t  --norm NORM NORM\n\t  -D D                  Box size\n\t  --enc-layers QLAYERS  Number of hidden layers\n\t  --enc-dim QDIM        Number of nodes in hidden layers\n\t  --zdim ZDIM           Dimension of latent variable\n\t  --encode-mode {conv,resid,mlp,tilt}\n\t                        Type of encoder network\n\t  --dec-layers PLAYERS  Number of hidden layers\n\t  --dec-dim PDIM        Number of nodes in hidden layers\n\t  --enc-mask ENC_MASK   Circular mask radius for image encoder\n\t  --pe-type {geom_ft,geom_full,geom_lowf,geom_nohighf,linear_lowf,none}\n\t                        Type of positional encoding\n\t  --pe-dim PE_DIM       Num sinusoid features in positional encoding (default:\n\t                        D/2)\n\t  --domain {hartley,fourier}\n\t  --l-extent L_EXTENT   Coordinate lattice size\n\t  --activation {relu,leaky_relu}\n\t                        Activation (default: relu)\n\n</details>\n\n**Example usage:**\n\nTo generate a volume at a single value of the latent variable:\n\n    $ cryodrgn eval_vol [YOUR_WORKDIR]/weights.pkl --config [YOUR_WORKDIR]/config.yaml -z ZVALUE -o reconstruct.mrc\n\nThe number of inputs for `-z` must match the dimension of your latent variable.\n\nOr to generate a trajectory of structures from a defined start and ending point,\nuse the `--z-start` and `--z-end` arugments:\n\n    $ cryodrgn eval_vol [YOUR_WORKDIR]/weights.pkl --config [YOUR_WORKDIR]/config.yaml -o [WORKDIR]/trajectory \\\n                        --z-start -3 --z-end 3 -n 20\n\nThis example generates 20 structures at evenly spaced values between z=[-3,3],\nassuming a 1-dimensional latent variable model.\n\nFinally, a series of structures can be generated using values of z given in a file specified by the arugment `--zfile`:\n\n    $ cryodrgn eval_vol [WORKDIR]/weights.pkl --config [WORKDIR]/config.yaml --zfile zvalues.txt -o [WORKDIR]/trajectory\n\nThe input to `--zfile` is expected to be an array of dimension (N_volumes x zdim), loaded with np.loadtxt.\n\n### Making trajectories\n\nThree additional commands can be used in conjunction with `cryodrgn eval_vol` to generate trajectories:\n\n    $ cryodrgn pc_traversal -h\n    $ cryodrgn graph_traversal -h\n\t$ cryodrgn direct_traversal -h\n\nThese scripts produce a text file of z values that can be input to `cryodrgn eval_vol` to generate a series of\nstructures that can be visualized as a trajectory in ChimeraX (https://www.cgl.ucsf.edu/chimerax).\n\nDocumentation: https://ez-lab.gitbook.io/cryodrgn/cryodrgn-graph-traversal-for-making-long-trajectories\n\n### cryodrgn analyze_landscape\n\nNEW in version 1.0: There are two additional tools `cryodrgn analyze_landscape` and `cryodrgn analyze_landscape_full`\nfor more comprehensive and automated analyses of cryodrgn results.\n\nDocumentation: https://ez-lab.gitbook.io/cryodrgn/cryodrgn-conformational-landscape-analysis\n\n## *Ab Initio* Reconstruction\n\nCryoDRGN-AI is currently available through the `cryodrgn abinit` command. Please see the\n[corresponding manuscript](https://cryodrgnai.cs.princeton.edu/) for details on our latest version\nof *ab initio* reconstruction.\n\nAn earlier version of *ab initio* reconstruction was developed as cryoDRGN2 and is still available with the\n`cryodrgn abinit_het_old` and `cryodrgn abinit_homo_old` executables.\nCryoDRGN2 documentation: https://ez-lab.gitbook.io/cryodrgn/cryodrgn2-ab-initio-reconstruction\n\nThe arguments for all *ab initio* reconstruction commands are similar to `cryodrgn train_vae`,\nbut the `--poses` argument is not required.\n\n## CryoDRGN-ET for subtomogram analysis\n\nCryoDRGN-ET for heterogeneous subtomogram averaging is available in cryodrgn version 3.0+. Documentation for getting started can be found\nin the [user guide](https://ez-lab.gitbook.io/cryodrgn/cryodrgn-et-subtomogram-analysis).\n\n## References:\n\nFor a complete description of the method, see:\n\n* CryoDRGN: reconstruction of heterogeneous cryo-EM structures using neural networks\nEllen D. Zhong, Tristan Bepler, Bonnie Berger*, Joseph H Davis*\nNature Methods, 2021, https://doi.org/10.1038/s41592-020-01049-4 [pdf](https://ezlab.princeton.edu/assets/pdf/2021_cryodrgn_nature_methods.pdf)\n\nFor a description of our extension to heterogeneous subtomogram averaging, see:\n\n* CryoDRGN-ET: deep reconstructing generative networks for visualizing dynamic biomolecules inside cells\nRamya Rangan*, Ryan Feathers*, Sagar Khavnekar, Adam Lerer, Jake Johnston, Ron Kelley, Martin Obr, Abhay Kotecha, and Ellen D. Zhong\nNature Methods, 2024, https://doi.org/10.1038/s41592-024-02340-4 [pdf](https://ezlab.cs.princeton.edu/assets/pdf/2024_cryodrgnet.pdf)\n\nFor a description of our *ab initio* reconstruction method, see:\n\n* CryoDRGN-AI: neural ab initio reconstruction of challenging cryo-EM and cryo-ET datasets\nAxel Levy, Rishwanth Raghu, Ryan Feathers, Michal Grzadkowski, Frederic Poitevin, Jake D. Johnston, Francesca Vallese, Oliver B. Clarke, Gordon Wetzstein, and Ellen D. Zhong\nNature Methods, 2025, https://doi.org/10.1038/s41592-025-02720-4\n\nA preliminary version of cryoDRGN was presented at ICLR 2020:\n\n* Reconstructing continuous distributions of protein structure from cryo-EM images\nEllen D. Zhong, Tristan Bepler, Joseph H. Davis*, Bonnie Berger*\nICLR 2020, Spotlight, https://arxiv.org/abs/1909.05215\n\nA preliminary version of *ab initio* reconstruction in cryoDRGN2 was presented at ICCV 2021:\n\n* CryoDRGN2: Ab Initio Neural Reconstruction of 3D Protein Structures From Real Cryo-EM Images\nEllen D. Zhong, Adam Lerer, Joseph H Davis, and Bonnie Berger\nInternational Conference on Computer Vision (ICCV) 2021, [paper](https://openaccess.thecvf.com/content/ICCV2021/papers/Zhong_CryoDRGN2_Ab_Initio_Neural_Reconstruction_of_3D_Protein_Structures_From_ICCV_2021_paper.pdf)\n\nA protocols paper that describes the analysis of the EMPIAR-10076 assembling ribosome dataset:\n\n* Uncovering structural ensembles from single particle cryo-EM data using cryoDRGN\nLaurel Kinman, Barrett Powell, Ellen D. Zhong*, Bonnie Berger*, Joseph H Davis*\nNature Protocols 2023, https://doi.org/10.1038/s41596-022-00763-x\n\n\n## Contact\n\nPlease submit any bug reports, feature requests, or general usage feedback as a github issue or discussion! Thank you!\n"
  },
  {
    "path": "analysis_scripts/kmeans.py",
    "content": "\"\"\"K-means clustering\"\"\"\n\nimport argparse\nimport pickle\n\nimport matplotlib.pyplot as plt\nimport numpy as np\nfrom scipy.spatial.distance import cdist\nfrom sklearn.decomposition import PCA\n\nfrom cryodrgn import analysis\n\n\ndef parse_args():\n    parser = argparse.ArgumentParser(description=__doc__)\n    parser.add_argument(\"input\", help=\"Input z.pkl\")\n    parser.add_argument(\"-k\", type=int, required=True, help=\"# clusters\")\n    parser.add_argument(\"--stride\", type=int, help=\"Stride the dataset\")\n    parser.add_argument(\"-o\", help=\"Output labels (.pkl)\")\n    parser.add_argument(\"--out-png\", help=\"Output image (.png)\")\n    parser.add_argument(\"--out-k\", help=\"Output cluster centers z values (.txt)\")\n    parser.add_argument(\n        \"--on-data\",\n        action=\"store_true\",\n        help=\"Use nearest data point instead of cluster center\",\n    )\n    parser.add_argument(\"--out-k-ind\", help=\"Output cluster center indices (.txt)\")\n    parser.add_argument(\n        \"--reorder\", action=\"store_true\", help=\"Reorder cluster centers\"\n    )\n    return parser\n\n\ndef main(args):\n    fig, ax = plt.subplots()\n    print(args)\n    z = pickle.load(open(args.input, \"rb\"))\n    if args.stride:\n        z = z[:: args.stride]\n    print(\"{} points\".format(len(z)))\n\n    # k-means clustering\n    labels, centers = analysis.cluster_kmeans(\n        z, args.k, on_data=args.on_data, reorder=args.reorder\n    )\n\n    # use the nearest data point instead of cluster centroid\n    if args.on_data:\n        centers_zi = cdist(centers, z).argmin(axis=1)\n        print(centers_zi)\n        centers_z = z[centers_zi]\n        centers = centers_z\n        if args.out_k_ind:\n            np.savetxt(args.out_k_ind, centers_zi, fmt=\"%d\")\n\n    if args.o:\n        with open(args.o, \"wb\") as f:\n            pickle.dump(labels, f)\n\n    if args.out_k:\n        np.savetxt(args.out_k, centers)\n\n    # dimensionality reduction for viz\n    pca = PCA(z.shape[1])\n    pca.fit(z)\n    print(\"PCA explained variance ratio:\")\n    print(pca.explained_variance_ratio_)\n    pc = pca.transform(z)\n\n    for i in range(args.k):\n        ii = np.where(labels == i)\n        pc_sub = pc[ii]\n        plt.scatter(\n            pc_sub[:, 0], pc_sub[:, 1], s=2, alpha=0.1, label=\"cluster {}\".format(i)\n        )\n\n    c = pca.transform(centers)\n    plt.scatter(c[:, 0], c[:, 1], c=\"k\")\n    for i in range(args.k):\n        ax.annotate(str(i), c[i, 0:2])\n\n    xx, yy = 0, 1\n    plt.xlabel(\"PC{} ({:3f})\".format(xx + 1, pca.explained_variance_ratio_[xx]))\n    plt.ylabel(\"PC{} ({:3f})\".format(yy + 1, pca.explained_variance_ratio_[yy]))\n\n    if args.out_png:\n        plt.savefig(args.out_png)\n    else:\n        plt.show()\n\n\nif __name__ == \"__main__\":\n    main(parse_args().parse_args())\n"
  },
  {
    "path": "analysis_scripts/plot_loss.py",
    "content": "\"\"\"Plot the learning curve\"\"\"\n\nimport argparse\n\nimport matplotlib\nimport matplotlib.pyplot as plt\nimport numpy as np\n\nfrom cryodrgn import analysis\n\n\ndef parse_args():\n    parser = argparse.ArgumentParser(description=__doc__)\n    parser.add_argument(\"input\", nargs=\"+\", help=\"Input run.log file(s)\")\n    parser.add_argument(\"-o\", help=\"Output PNG\")\n    return parser.parse_args()\n\n\ndef main(args):\n    cmap = matplotlib.cm.get_cmap(\"jet\")\n    i = 0\n    cs = np.arange(len(args.input)) / len(args.input)\n    for f in args.input:\n        loss = analysis.parse_loss(f)\n        c = cmap(cs[i])\n        plt.plot(loss, label=f, c=c)\n        print(f)\n        print(loss)\n        i += 1\n    plt.xlabel(\"epoch\")\n    plt.ylabel(\"loss\")\n    plt.legend(loc=\"best\")\n    if args.o:\n        plt.savefig(args.o)\n    else:\n        plt.show()\n\n\nif __name__ == \"__main__\":\n    main(parse_args())\n"
  },
  {
    "path": "analysis_scripts/plot_z1.py",
    "content": "\"\"\"\n\"\"\"\n\nimport argparse\nimport pickle\n\nimport matplotlib.pyplot as plt\nimport numpy as np\nimport seaborn as sns\n\n\ndef parse_args():\n    parser = argparse.ArgumentParser(description=__doc__)\n    parser.add_argument(\"input\", help=\"Input z.pkl\")\n    parser.add_argument(\"-o\", help=\"Output PNG\")\n    parser.add_argument(\n        \"--ms\",\n        default=2,\n        type=float,\n        help=\"Marker size for plotting (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--alpha\",\n        default=0.1,\n        type=float,\n        help=\"Alpha value for plotting (default: %(default)s)\",\n    )\n    parser.add_argument(\"--ylim\", nargs=2, type=float)\n    parser.add_argument(\n        \"--sample1\", type=int, help=\"Plot z value for N randomly sampled points\"\n    )\n    parser.add_argument(\n        \"--sample2\", type=int, help=\"Plot median z after chunking into N chunks\"\n    )\n    parser.add_argument(\n        \"--seed\", default=0, type=int, help=\"Random seed (default: %(default)s)\"\n    )\n    parser.add_argument(\"--out-s\", help=\"Save sampled z values (.txt)\")\n    return parser\n\n\ndef main(args):\n    np.random.seed(args.seed)\n    f = args.input\n    print(f)\n    fi = open(f, \"rb\")\n    x = pickle.load(fi)\n    N = len(x)\n    plt.scatter(np.arange(N), x, label=f, alpha=args.alpha, s=args.ms)\n    # plt.scatter(np.arange(N), x, c=np.arange(len(x[:,0])), label=f, alpha=.1, s=2, cmap='hsv')\n    plt.xlim((0, N))\n    xd = None\n    if args.sample1:\n        s = np.random.choice(len(x), args.sample1)\n        xd = x[s]\n        print(xd)\n        plt.plot(s, xd, \"o\")\n\n    if args.sample2:\n        t = np.array_split(np.arange(len(x)), args.sample2)\n        t = np.array([np.median(tt, axis=0) for tt in t])\n        xsplit = np.array_split(x, args.sample2)\n        xd = np.array([np.median(xs, axis=0) for xs in xsplit])\n        print(len(xd))\n        print(xd)\n        plt.plot(t, xd, \"o\", color=\"k\")\n    if args.out_s and xd is not None:\n        np.savetxt(args.out_s, xd)\n    if args.ylim:\n        plt.ylim(args.ylim)\n    plt.xlabel(\"image\")\n    plt.ylabel(\"latent encoding\")\n    plt.legend(loc=\"best\")\n    if args.o:\n        plt.savefig(args.o)\n\n    # Plot histogram\n    plt.figure()\n    sns.distplot(x)\n    plt.show()\n\n\nif __name__ == \"__main__\":\n    main(parse_args().parse_args())\n"
  },
  {
    "path": "analysis_scripts/plot_z2.py",
    "content": "\"\"\"\nPlot 2D latent space\n\"\"\"\n\nimport argparse\nimport pickle\n\nimport matplotlib.pyplot as plt\nimport numpy as np\nimport seaborn as sns\n\n\ndef parse_args():\n    parser = argparse.ArgumentParser(description=__doc__)\n    parser.add_argument(\"input\", help=\"Input z pkl\")\n    parser.add_argument(\"-o\", \"--out-png\", help=\"Output PNG\")\n    parser.add_argument(\n        \"--ms\",\n        default=2,\n        type=float,\n        help=\"Marker size for plotting (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--alpha\",\n        default=0.1,\n        type=float,\n        help=\"Alpha value for plotting (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--sample1\",\n        type=int,\n        help=\"Optionally plot z value for N randomly sampled points\",\n    )\n    parser.add_argument(\n        \"--sample2\",\n        type=int,\n        help=\"Optionally plot median z after chunking into N chunks\",\n    )\n    parser.add_argument(\"--out-s\", help=\"Save sampled z values (.txt)\")\n    parser.add_argument(\n        \"--color\", action=\"store_true\", help=\"Color points by image index\"\n    )\n    parser.add_argument(\n        \"--seed\", default=0, type=int, help=\"Random seed (default: %(default)s)\"\n    )\n    parser.add_argument(\n        \"--annotate\", action=\"store_true\", help=\"Annotate sampled points in plot\"\n    )\n    parser.add_argument(\n        \"--kde\", action=\"store_true\", help=\"KDE plot instead of scatter\"\n    )\n    parser.add_argument(\"--stride\", type=int, help=\"Stride dataset\")\n    return parser\n\n\ndef main(args):\n    np.random.seed(args.seed)\n    f = args.input\n    print(f)\n    x = pickle.load(open(f, \"rb\"))\n    if args.stride:\n        x = x[:: args.stride]\n    print(x.shape)\n\n    # seaborn jointpoint\n    if args.kde:\n        g = sns.jointplot(x[:, 0], x[:, 1], kind=\"kde\")\n        ax = g.ax_joint\n\n    # scatter plot\n    else:\n        fig, ax = plt.subplots()\n        if args.color:\n            plt.scatter(\n                x[:, 0],\n                x[:, 1],\n                c=np.arange(len(x[:, 0])),\n                label=f,\n                alpha=args.alpha,\n                s=args.ms,\n                cmap=\"hsv\",\n            )\n        else:\n            plt.scatter(x[:, 0], x[:, 1], label=f, alpha=args.alpha, s=args.ms)\n        plt.xlabel(\"z1\")\n        plt.ylabel(\"z2\")\n        plt.legend(loc=\"best\")\n\n    xd = None\n    if args.sample1:\n        ii = np.random.choice(len(x), args.sample1)\n        print(ii)\n        xd = x[ii]\n        print(xd)\n        plt.scatter(xd[:, 0], xd[:, 1], c=np.arange(len(xd)), cmap=\"hsv\")\n        if args.annotate:\n            for i in range(args.sample1):\n                ax.annotate(str(i), xd[i])\n    if args.sample2:\n        xsplit = np.array_split(x, args.sample2)\n        xd = np.array([np.median(xs, axis=0) for xs in xsplit])\n        print(len(xd))\n        print(xd)\n        plt.scatter(xd[:, 0], xd[:, 1], c=\"k\")  # np.arange(len(xd)),cmap='hsv')\n    if args.out_s and xd is not None:\n        np.savetxt(args.out_s, xd)\n    if args.out_png:\n        plt.savefig(args.out_png)\n    else:\n        plt.show()\n\n\nif __name__ == \"__main__\":\n    main(parse_args().parse_args())\n"
  },
  {
    "path": "analysis_scripts/plot_z_pca.py",
    "content": "\"\"\"\nPlot PCA projection of latent space\n\"\"\"\n\nimport argparse\nimport pickle\n\nimport matplotlib.pyplot as plt\nimport numpy as np\nfrom sklearn.decomposition import PCA\n\n\ndef parse_args():\n    parser = argparse.ArgumentParser(description=__doc__)\n    parser.add_argument(\"input\", help=\"Input z pkl\")\n    parser.add_argument(\"-o\", \"--out-png\", help=\"Output PNG\")\n    parser.add_argument(\n        \"--axis\",\n        type=int,\n        nargs=2,\n        default=[0, 1],\n        help=\"Dimensions to plot (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--ms\",\n        default=2,\n        type=float,\n        help=\"Marker size for plotting (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--alpha\",\n        default=0.1,\n        type=float,\n        help=\"Alpha value for plotting (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--sample1\",\n        type=int,\n        help=\"Optionally plot z value for N randomly sampled points\",\n    )\n    parser.add_argument(\n        \"--sample2\",\n        type=int,\n        help=\"Optionally plot median z after chunking into N chunks\",\n    )\n    parser.add_argument(\"--out-s\", help=\"Save sampled z values (.txt)\")\n    parser.add_argument(\n        \"--color\", action=\"store_true\", help=\"Color points by image index\"\n    )\n    parser.add_argument(\n        \"--seed\", default=0, type=int, help=\"Random seed (default: %(default)s)\"\n    )\n    parser.add_argument(\n        \"--annotate\", action=\"store_true\", help=\"Annotate sampled points in plot\"\n    )\n    return parser\n\n\ndef main(args):\n    np.random.seed(args.seed)\n    fig, ax = plt.subplots()\n    print(args.input)\n    x = pickle.load(open(args.input, \"rb\"))\n\n    # PCA\n    pca = PCA(x.shape[1])\n    pca.fit(x)\n    print(\"Explained variance ratio:\")\n    print(pca.explained_variance_ratio_)\n    pc = pca.transform(x)\n\n    ii, jj = args.axis\n    if args.color:\n        plt.scatter(\n            pc[:, ii],\n            pc[:, jj],\n            c=np.arange(len(x)),\n            label=args.input,\n            alpha=args.alpha,\n            s=args.ms,\n            cmap=\"hsv\",\n        )\n    else:\n        plt.scatter(pc[:, ii], pc[:, jj], label=args.input, alpha=args.alpha, s=args.ms)\n    plt.xlabel(\"PC{} ({:3f})\".format(ii + 1, pca.explained_variance_ratio_[ii]))\n    plt.ylabel(\"PC{} ({:3f})\".format(jj + 1, pca.explained_variance_ratio_[jj]))\n\n    xd = None\n    if args.sample1:\n        s = np.random.choice(len(x), args.sample1)\n        print(s)\n        xd = x[s]\n        xd_pc = pca.transform(xd)\n        plt.scatter(xd_pc[:, ii], xd_pc[:, jj], c=np.arange(len(xd)), cmap=\"hsv\")\n        if args.annotate:\n            for i in range(args.sample1):\n                ax.annotate(str(i), xd_pc[i, args.axis])\n    if args.sample2:\n        xsplit = np.array_split(x, args.sample2)\n        print([len(k) for k in xsplit])\n        xd = np.array([np.median(xs, axis=0) for xs in xsplit])\n        # xd = np.array([np.mean(xs,axis=0) for xs in xsplit])\n        print(len(xd))\n        xd_pc = pca.transform(xd)\n        plt.scatter(xd_pc[:, ii], xd_pc[:, jj], c=\"k\")  # np.arange(len(xd)),cmap='hsv')\n\n    if args.out_s and xd is not None:\n        np.savetxt(args.out_s, xd)\n    plt.legend(loc=\"best\")\n    if args.out_png:\n        plt.savefig(args.out_png)\n    else:\n        plt.show()\n\n\nif __name__ == \"__main__\":\n    main(parse_args().parse_args())\n"
  },
  {
    "path": "analysis_scripts/run_umap.py",
    "content": "\"\"\"\nUMAP dimensionality reduction\n\"\"\"\n\nimport argparse\nimport pickle\nimport warnings\n\nimport matplotlib.pyplot as plt\nimport umap\n\nwarnings.filterwarnings(\"ignore\")  # ignore numba warnings from umap\n\n\ndef parse_args():\n    parser = argparse.ArgumentParser(description=__doc__)\n    parser.add_argument(\"input\", help=\"Input z.pkl\")\n    parser.add_argument(\"--stride\", type=int, help=\"Stride the dataset\")\n    parser.add_argument(\"-o\", help=\"Output UMAP embeddings (.pkl)\")\n    parser.add_argument(\"--show\", action=\"store_true\", help=\"Show UMAP plot\")\n    return parser\n\n\ndef main(args):\n    z = pickle.load(open(args.input, \"rb\"))\n    if args.stride:\n        z = z[:: args.stride]\n    print(z.shape)\n    reducer = umap.UMAP()\n    z_embedded = reducer.fit_transform(z)\n    if args.o:\n        pickle.dump(z_embedded, open(args.o, \"wb\"))\n    if args.show:\n        plt.scatter(z_embedded[:, 0], z_embedded[:, 1], s=2, alpha=0.05)\n        plt.show()\n\n\nif __name__ == \"__main__\":\n    main(parse_args().parse_args())\n"
  },
  {
    "path": "analysis_scripts/tsne.py",
    "content": "\"\"\"tSNE dimensionality reduction\"\"\"\n\nimport argparse\nimport pickle\nimport logging\nfrom sklearn.manifold import TSNE\n\nlogger = logging.getLogger(__name__)\n\n\ndef parse_args():\n    parser = argparse.ArgumentParser(description=__doc__)\n    parser.add_argument(\"input\", help=\"Input z.pkl\")\n    parser.add_argument(\"--stride\", type=int, help=\"Stride the dataset\")\n    parser.add_argument(\n        \"-p\", default=1000.0, type=float, help=\"Perplexity (default: %(default)s)\"\n    )\n    parser.add_argument(\"-o\", help=\"Output pickle\")\n    return parser\n\n\ndef main(args):\n    with open(args.input, \"rb\") as f:\n        z = pickle.load(f)\n\n    if args.stride:\n        z = z[:: args.stride]\n        logger.info(\n            f\"Loaded zdim={z.shape[1]} latent space and used \"\n            f\"striding to reduce to {z.shape[0]} datapoints\"\n        )\n    else:\n        logger.info(\n            f\"Loaded zdim={z.shape[1]} latent space with {z.shape[0]} datapoints\"\n        )\n\n    logger.info(\"Fitting t-SNE...\")\n    z_embedded = TSNE(n_components=2, perplexity=args.p).fit_transform(z)\n    with open(args.o, \"wb\") as f:\n        pickle.dump(z_embedded, f)\n\n\nif __name__ == \"__main__\":\n    main(parse_args().parse_args())\n"
  },
  {
    "path": "cryodrgn/__init__.py",
    "content": "import os\nimport logging.config\n\n# Necessary to avoid deprecation warnings from datetime.strptime when using seaborn\n# with Python 3.13\nimport warnings\n\nwarnings.filterwarnings(\n    \"ignore\",\n    category=DeprecationWarning,\n    message=\"Parsing dates involving a day of month without \"\n    \"a year specified is ambiguious.*\",\n)\n\n\n# The _version.py file is managed by setuptools-scm\n#   and is not in version control.\ntry:\n    from cryodrgn._version import version as __version__  # type: ignore\nexcept ModuleNotFoundError:\n    # We're likely running as a source package without installation\n    __version__ = \"src\"\n\n_ROOT = os.path.abspath(os.path.dirname(__file__))\n\nlogging.config.dictConfig(\n    {\n        \"version\": 1,\n        \"formatters\": {\n            \"standard\": {\n                \"format\": \"(%(levelname)s) (%(filename)s) (%(asctime)s) %(message)s\",\n                \"datefmt\": \"%d-%b-%Y %H:%M:%S\",\n            }\n        },\n        \"handlers\": {\n            \"default\": {\n                \"level\": \"NOTSET\",\n                \"formatter\": \"standard\",\n                \"class\": \"logging.StreamHandler\",\n                \"stream\": \"ext://sys.stdout\",\n            }\n        },\n        \"loggers\": {\"\": {\"handlers\": [\"default\"], \"level\": \"INFO\"}},\n    }\n)\n"
  },
  {
    "path": "cryodrgn/analysis.py",
    "content": "import argparse\nimport re\nimport logging\nimport warnings\nimport matplotlib.pyplot as plt\nfrom matplotlib.figure import Figure, Axes\nimport numpy as np\nimport numpy.typing as npt\nimport pandas as pd\nimport seaborn as sns\nfrom scipy.spatial.distance import cdist\nfrom sklearn.cluster import KMeans\nfrom sklearn.decomposition import PCA\nfrom sklearn.manifold import TSNE\nfrom sklearn.mixture import GaussianMixture\nfrom typing import Optional, Union, Tuple, List\nfrom cryodrgn.commands import eval_vol\n\nlogger = logging.getLogger(__name__)\n\n# Necessary to avoid warnings from UMAP when using newer versions of numpy/scipy\nwarnings.filterwarnings(\n    \"ignore\",\n    category=FutureWarning,\n    message=\".*force_all_finite.*ensure_all_finite.*\",\n)\n\n\ndef parse_loss(f: str) -> np.ndarray:\n    \"\"\"Parse loss from run.log\"\"\"\n    lines = open(f).readlines()\n    lines = [x for x in lines if \"====\" in x]\n    regex = \"total\\sloss\\s=\\s(\\d.\\d+)\"  # type: ignore  # noqa: W605\n    matches = [re.search(regex, x) for x in lines]\n    loss = []\n    for m in matches:\n        # assert m is not None\n        if m:\n            loss.append(m.group(1))\n\n    return np.asarray(loss).astype(np.float32)\n\n\n# Dimensionality reduction\n\n\ndef run_pca(z: np.ndarray) -> Tuple[np.ndarray, PCA]:\n    pca = PCA(z.shape[1])\n    pca.fit(z)\n    logger.info(\"Explained variance ratio:\")\n    logger.info(pca.explained_variance_ratio_)\n    pc = pca.transform(z)\n    return pc, pca\n\n\ndef get_pc_traj(\n    pca: PCA,\n    zdim: int,\n    numpoints: int,\n    dim: int,\n    start: Optional[float],\n    end: Optional[float],\n    percentiles: Optional[np.ndarray] = None,\n) -> npt.NDArray[np.float32]:\n    \"\"\"\n    Create trajectory along specified principal component\n\n    Inputs:\n        pca: sklearn PCA object from run_pca\n        zdim (int)\n        numpoints (int): number of points between @start and @end\n        dim (int): PC dimension for the trajectory (1-based index)\n        start (float): Value of PC{dim} to start trajectory\n        end (float): Value of PC{dim} to stop trajectory\n        percentiles (np.array or None): Define percentile array instead of np.linspace(start,stop,numpoints)\n\n    Returns:\n        np.array (numpoints x zdim) of z values along PC\n    \"\"\"\n    if percentiles is not None:\n        assert len(percentiles) == numpoints\n    traj_pca = np.zeros((numpoints, zdim))\n    if percentiles is not None:\n        traj_pca[:, dim - 1] = percentiles\n    else:\n        assert start is not None\n        assert end is not None\n        traj_pca[:, dim - 1] = np.linspace(start, end, numpoints)\n    ztraj_pca = pca.inverse_transform(traj_pca)\n    return ztraj_pca\n\n\ndef run_tsne(\n    z: np.ndarray, n_components: int = 2, perplexity: float = 1000\n) -> np.ndarray:\n    if len(z) > 10000:\n        logger.warning(\n            \"WARNING: {} datapoints > {}. This may take awhile.\".format(len(z), 10000)\n        )\n    z_embedded = TSNE(n_components=n_components, perplexity=perplexity).fit_transform(z)\n    return z_embedded\n\n\ndef run_umap(z: np.ndarray, **kwargs) -> np.ndarray:\n    import umap  # CAN GET STUCK IN INFINITE IMPORT LOOP\n\n    reducer = umap.UMAP(**kwargs)\n    z_embedded = reducer.fit_transform(z)\n    return z_embedded\n\n\n# Clustering\n\n\ndef cluster_kmeans(\n    z: np.ndarray,\n    K: int,\n    on_data: bool = True,\n    reorder: bool = True,\n) -> Tuple[np.ndarray, np.ndarray]:\n    \"\"\"\n    Cluster z by K means clustering\n    Returns cluster labels, cluster centers\n    If reorder=True, reorders clusters according to agglomerative clustering of cluster centers\n    \"\"\"\n    kmeans = KMeans(n_clusters=K, random_state=0, max_iter=10)\n    kmeans_groups = kmeans.fit_predict(z)\n    centers = kmeans.cluster_centers_\n\n    centers_ind = None\n    if on_data:\n        centers, centers_ind = get_nearest_point(z, centers)\n\n    if reorder:\n        g = sns.clustermap(centers)\n        reordered = g.dendrogram_row.reordered_ind\n        centers = centers[reordered]\n        if centers_ind is not None:\n            centers_ind = centers_ind[reordered]\n\n        tmp = {k: i for i, k in enumerate(reordered)}\n        kmeans_groups = np.array([tmp[k] for k in kmeans_groups])\n\n    return kmeans_groups, centers\n\n\ndef cluster_gmm(\n    z,\n    K: int,\n    on_data: bool = True,\n    random_state: Union[int, np.random.RandomState, None] = None,\n    **kwargs,\n) -> Tuple[np.ndarray, np.ndarray]:\n    \"\"\"\n    Cluster z by a K-component full covariance Gaussian mixture model\n\n    Inputs:\n        z (Ndata x zdim np.array): Latent encodings\n        K (int): Number of clusters\n        on_data (bool): Compute cluster center as nearest point on the data manifold\n        random_state (int or None): Random seed used for GMM clustering\n        **kwargs: Additional keyword arguments passed to sklearn.mixture.GaussianMixture\n\n    Returns:\n        np.array (Ndata,) of cluster labels\n        np.array (K x zdim) of cluster centers\n    \"\"\"\n    clf = GaussianMixture(\n        n_components=K, covariance_type=\"full\", random_state=random_state, **kwargs\n    )\n    labels = clf.fit_predict(z)\n    centers = clf.means_\n    if on_data:\n        centers, centers_ind = get_nearest_point(z, centers)\n\n    return labels, centers\n\n\ndef get_nearest_point(\n    data: np.ndarray, query: np.ndarray\n) -> Tuple[npt.NDArray[np.float32], np.ndarray]:\n    \"\"\"\n    Find closest point in @data to @query\n    Return datapoint, index\n    \"\"\"\n    ind = cdist(query, data).argmin(axis=1)\n    return data[ind], ind\n\n\n# HELPER FUNCTIONS FOR INDEX ARRAY MANIPULATION\n\n\ndef convert_original_indices(\n    ind: np.ndarray, N_orig: int, orig_ind: np.ndarray\n) -> np.ndarray:\n    \"\"\"\n    Convert index array into indices into the original particle stack\n    \"\"\"  # todo -- finish docstring\n    return np.arange(N_orig)[orig_ind][ind]\n\n\ndef combine_ind(\n    N: int, sel1: np.ndarray, sel2: np.ndarray, kind: str = \"intersection\"\n) -> Tuple[np.ndarray, np.ndarray]:\n    # todo -- docstring\n    if kind == \"intersection\":\n        ind_selected = set(sel1) & set(sel2)\n    elif kind == \"union\":\n        ind_selected = set(sel1) | set(sel2)\n    else:\n        raise RuntimeError(\n            f\"Mode {kind} not recognized. Choose either 'intersection' or 'union'\"\n        )\n    ind_selected_not = np.array(sorted(set(np.arange(N)) - ind_selected))\n    ind_selected = np.array(sorted(ind_selected))\n    return ind_selected, ind_selected_not\n\n\ndef get_ind_for_cluster(\n    labels: np.ndarray, selected_clusters: np.ndarray\n) -> np.ndarray:\n    \"\"\"Return index array of the selected clusters\n\n    Inputs:\n        labels: np.array of cluster labels for each particle\n        selected_clusters: list of cluster labels to select\n\n    Return:\n        ind_selected: np.array of particle indices with the desired cluster labels\n\n    Example usage:\n        ind_keep = get_ind_for_cluster(kmeans_labels, [0,4,6,14])\n    \"\"\"\n    ind_selected = np.array(\n        [i for i, label in enumerate(labels) if label in selected_clusters]\n    )\n    return ind_selected\n\n\n# PLOTTING\n\n\ndef _get_chimerax_colors(K: int) -> List:\n    colors = [\n        \"#b2b2b2\",\n        \"#ffffb2\",\n        \"#b2ffff\",\n        \"#b2b2ff\",\n        \"#ffb2ff\",\n        \"#ffb2b2\",\n        \"#b2ffb2\",\n        \"#e5bf99\",\n        \"#99bfe5\",\n        \"#cccc99\",\n    ]\n    colors = [colors[i % len(colors)] for i in range(K)]\n    return colors\n\n\ndef _get_colors(K: int, cmap: Optional[str] = None) -> List:\n    if cmap is not None:\n        cm = plt.get_cmap(cmap)\n        colors = [cm(i / float(K)) for i in range(K)]\n    else:\n        colors = [\"C{}\".format(i) for i in range(10)]\n        colors = [colors[i % len(colors)] for i in range(K)]\n    return colors\n\n\ndef scatter_annotate(\n    x: np.ndarray,\n    y: np.ndarray,\n    centers: Optional[np.ndarray] = None,\n    centers_ind: Optional[np.ndarray] = None,\n    annotate: bool = True,\n    labels: Optional[np.ndarray] = None,\n    alpha: Union[float, np.ndarray, None] = 0.1,\n    s: Union[float, np.ndarray, None] = 1,\n    colors: Union[list, str, None] = None,\n) -> Tuple[Figure, Axes]:\n    fig, ax = plt.subplots(figsize=(4, 4))\n    plt.scatter(x, y, alpha=alpha, s=s, rasterized=True)\n\n    # plot cluster centers\n    if centers_ind is not None:\n        assert centers is None\n        centers = np.array([[x[i], y[i]] for i in centers_ind])\n    if centers is not None:\n        if colors is None:\n            colors = \"k\"\n        plt.scatter(centers[:, 0], centers[:, 1], c=colors, edgecolor=\"black\")\n    if annotate:\n        assert centers is not None\n        if labels is None:\n            labels = np.arange(len(centers)) + 1\n        assert labels is not None\n\n        for i, lbl in enumerate(labels):\n            ax.annotate(str(lbl), centers[i, 0:2] + np.array([0.1, 0.1]))\n\n    return fig, ax\n\n\ndef scatter_annotate_hex(\n    x: np.ndarray,\n    y: np.ndarray,\n    centers: Optional[np.ndarray] = None,\n    centers_ind: Optional[np.ndarray] = None,\n    annotate: bool = True,\n    labels: Optional[np.ndarray] = None,\n    colors: Union[list, str, None] = None,\n) -> sns.JointGrid:\n    g = sns.jointplot(x=x, y=y, kind=\"hex\", height=4)\n\n    # plot cluster centers\n    if centers_ind is not None:\n        assert centers is None\n        centers = np.array([[x[i], y[i]] for i in centers_ind])\n\n    if centers is not None:\n        if colors is None:\n            colors = \"k\"\n        g.ax_joint.scatter(centers[:, 0], centers[:, 1], c=colors, edgecolor=\"black\")\n\n    if annotate:\n        assert centers is not None\n        if labels is None:\n            labels = np.arange(len(centers)) + 1\n        assert labels is not None\n\n        for i, lbl in enumerate(labels):\n            g.ax_joint.annotate(\n                str(lbl),\n                centers[i, 0:2] + np.array([0.1, 0.1]),\n                color=\"black\",\n                bbox=dict(boxstyle=\"square,pad=.1\", ec=\"None\", fc=\"1\", alpha=0.5),\n            )\n\n    return g\n\n\ndef scatter_color(\n    x: np.ndarray,\n    y: np.ndarray,\n    c: np.ndarray,\n    cmap: str = \"viridis\",\n    s=1,\n    alpha: float = 0.1,\n    label: Optional[str] = None,\n    figsize: Optional[Tuple[float, float]] = None,\n) -> Tuple[Figure, Axes]:\n    fig, ax = plt.subplots(figsize=figsize)\n    assert len(x) == len(y) == len(c)\n    sc = plt.scatter(x, y, s=s, alpha=alpha, rasterized=True, cmap=cmap, c=c)\n    cbar = plt.colorbar(sc)\n    cbar.set_alpha(1)\n\n    if hasattr(cbar, \"draw_all\"):\n        cbar.draw_all()\n    else:\n        cbar._draw_all()\n    if label:\n        cbar.set_label(label)\n\n    return fig, ax\n\n\ndef plot_by_cluster(\n    x,\n    y,\n    K,\n    labels,\n    centers=None,\n    centers_ind=None,\n    annotate=False,\n    s=2,\n    alpha=0.1,\n    colors=None,\n    cmap=None,\n    figsize=None,\n):\n    fig, ax = plt.subplots(figsize=figsize)\n    if type(K) is int:\n        K = list(range(1, K + 1))\n\n    if colors is None:\n        colors = _get_colors(len(K), cmap)\n\n    # scatter by cluster\n    for i in K:\n        ii = labels == i\n        x_sub = x[ii]\n        y_sub = y[ii]\n        plt.scatter(\n            x_sub,\n            y_sub,\n            s=s,\n            alpha=alpha,\n            label=\"cluster {}\".format(i),\n            color=colors[i - 1],\n            rasterized=True,\n        )\n\n    # plot cluster centers\n    if centers_ind is not None:\n        assert centers is None\n        centers = np.array([[x[i], y[i]] for i in centers_ind])\n    if centers is not None:\n        plt.scatter(centers[:, 0], centers[:, 1], c=\"k\")\n    if annotate:\n        assert centers is not None\n        for ii, i in enumerate(K):\n            ax.annotate(str(i), centers[ii, 0:2])\n\n    return fig, ax\n\n\ndef plot_by_cluster_subplot(\n    x, y, K, labels, s=2, alpha=0.1, colors=None, cmap=None, figsize=None\n):\n    if type(K) is int:\n        K = list(range(1, K + 1))\n    ncol = int(np.ceil(len(K) ** 0.5))\n    nrow = int(np.ceil(len(K) / ncol))\n    fig, ax = plt.subplots(ncol, nrow, sharex=True, sharey=True, figsize=(10, 10))\n    if colors is None:\n        colors = _get_colors(len(K), cmap)\n    for i, ax in zip(K, ax.ravel()):\n        ii = labels == i\n        x_sub = x[ii]\n        y_sub = y[ii]\n        ax.scatter(x_sub, y_sub, s=s, alpha=alpha, rasterized=True, color=colors[i - 1])\n        ax.set_title(i)\n\n    return fig, ax\n\n\ndef plot_euler(theta, phi, psi, plot_psi=True):\n    sns.jointplot(\n        x=theta, y=phi, kind=\"hex\", xlim=(-180, 180), ylim=(0, 180)\n    ).set_axis_labels(\"theta\", \"phi\")\n    if plot_psi:\n        plt.figure()\n        plt.hist(psi)\n        plt.xlabel(\"psi\")\n\n\ndef ipy_plot_interactive_annotate(df, ind, opacity=0.3):\n    \"\"\"Interactive plotly widget for a cryoDRGN pandas dataframe with annotated points\"\"\"\n    import plotly.graph_objs as go\n    from ipywidgets import interactive\n\n    if \"labels\" in df.columns:\n        text = [\n            f\"Class {k}: index {i}\" for i, k in zip(df.index, df.labels)\n        ]  # hovertext\n    else:\n        text = [f\"index {i}\" for i in df.index]  # hovertext\n    xaxis, yaxis = df.columns[0], df.columns[1]\n    scatter = go.Scattergl(\n        x=df[xaxis],\n        y=df[yaxis],\n        mode=\"markers\",\n        text=text,\n        marker=dict(\n            size=2,\n            opacity=opacity,\n        ),\n    )\n    sub = df.loc[ind]\n    text = [f\"{k}){i}\" for i, k in zip(sub.index, sub.labels)]\n    scatter2 = go.Scatter(\n        x=sub[xaxis],\n        y=sub[yaxis],\n        mode=\"markers+text\",\n        text=text,\n        textposition=\"top center\",\n        textfont=dict(size=9, color=\"black\"),\n        marker=dict(size=5, color=\"black\"),\n    )\n    f = go.FigureWidget([scatter, scatter2])\n    f.update_layout(xaxis_title=xaxis, yaxis_title=yaxis)\n\n    def update_axes(xaxis, yaxis, color_by, colorscale):\n        scatter = f.data[0]\n        scatter.x = df[xaxis]\n        scatter.y = df[yaxis]\n\n        scatter.marker.colorscale = colorscale\n        if colorscale is None:\n            scatter.marker.color = None\n        else:\n            scatter.marker.color = df[color_by] if color_by != \"index\" else df.index\n\n        scatter2 = f.data[1]\n        scatter2.x = sub[xaxis]\n        scatter2.y = sub[yaxis]\n        with f.batch_update():  # what is this for??\n            f.layout.xaxis.title = xaxis\n            f.layout.yaxis.title = yaxis\n\n    widget = interactive(\n        update_axes,\n        yaxis=df.select_dtypes(\"number\").columns,\n        xaxis=df.select_dtypes(\"number\").columns,\n        color_by=df.columns,\n        colorscale=[None, \"hsv\", \"plotly3\", \"deep\", \"portland\", \"picnic\", \"armyrose\"],\n    )\n\n    return widget, f\n\n\ndef ipy_plot_interactive(df, opacity=0.3):\n    \"\"\"Interactive plotly widget for a cryoDRGN pandas dataframe\"\"\"\n    import plotly.graph_objs as go\n    from ipywidgets import interactive\n\n    if \"labels\" in df.columns:\n        text = [\n            f\"Class {k}: index {i}\" for i, k in zip(df.index, df.labels)\n        ]  # hovertext\n    else:\n        text = [f\"index {i}\" for i in df.index]  # hovertext\n\n    xaxis, yaxis = df.columns[0], df.columns[1]\n    plt_size = max(1.7, 53 / df.shape[0] ** 0.31)\n    plt_mrk = dict(\n        size=plt_size, opacity=opacity, color=np.arange(len(df)), colorscale=\"hsv\"\n    )\n    f = go.FigureWidget(\n        [\n            go.Scattergl(\n                x=df[xaxis], y=df[yaxis], mode=\"markers\", text=text, marker=plt_mrk\n            )\n        ]\n    )\n\n    scatter = f.data[0]\n    f.update_layout(xaxis_title=xaxis, yaxis_title=yaxis)\n    f.layout.dragmode = \"lasso\"\n\n    def update_axes(xaxis, yaxis, color_by, colorscale):\n        scatter = f.data[0]\n        scatter.x = df[xaxis]\n        scatter.y = df[yaxis]\n\n        scatter.marker.colorscale = colorscale\n        if colorscale is None:\n            scatter.marker.color = None\n        else:\n            scatter.marker.color = df[color_by] if color_by != \"index\" else df.index\n        with f.batch_update():  # what is this for??\n            f.layout.xaxis.title = xaxis\n            f.layout.yaxis.title = yaxis\n\n    widget = interactive(\n        update_axes,\n        yaxis=df.select_dtypes(\"number\").columns,\n        xaxis=df.select_dtypes(\"number\").columns,\n        color_by=df.columns,\n        colorscale=[None, \"hsv\", \"plotly3\", \"deep\", \"portland\", \"picnic\", \"armyrose\"],\n    )\n\n    t = go.FigureWidget(\n        [\n            go.Table(\n                header=dict(values=[\"index\"]),\n                cells=dict(values=[df.index]),\n            )\n        ]\n    )\n\n    def selection_fn(trace, points, selector):\n        t.data[0].cells.values = [df.loc[points.point_inds].index]\n\n    scatter.on_selection(selection_fn)\n    return widget, f, t\n\n\ndef plot_projections(imgs, labels=None, max_imgs=25):\n    if len(imgs) > max_imgs:\n        imgs = imgs[:max_imgs]\n\n    N = len(imgs)\n    nrows = int(np.floor(N**0.5))\n    ncols = int(np.ceil(N**0.5))\n\n    fig, axes = plt.subplots(\n        nrows=nrows, ncols=ncols, figsize=(1.5 * ncols, 1.5 * nrows)\n    )\n\n    if not isinstance(axes, np.ndarray):\n        axes = np.array([[axes]])\n    if labels is None:\n        labels = [None for _ in axes.ravel()]\n\n    for img, ax, lbl in zip(imgs, axes.ravel(), labels):\n        ax.imshow(img, cmap=\"Greys_r\")\n        if lbl is not None:\n            ax.set_title(lbl)\n        ax.axis(\"off\")\n\n    plt.tight_layout()\n    return fig, axes\n\n\ndef gen_volumes(\n    weights,\n    config,\n    zfile,\n    outdir,\n    device=None,\n    Apix=None,\n    flip=False,\n    downsample=None,\n    invert=None,\n    low_pass=None,\n    crop=None,\n    vol_start_index=1,\n):\n    \"\"\"Call cryodrgn eval_vol to generate volumes at specified z values\n    Input:\n        weights (str): Path to model weights .pkl\n        config (str): Path to config.yaml\n        zfile (str): Path to .txt file of z values\n        outdir (str): Path to output directory for volumes,\n        device (int or None): Specify cuda device\n        Apix (float or None): Apix of output volume\n        flip (bool): Flag to flip chirality of output volumes\n        downsample (int or None): Generate volumes at this box size\n        invert (bool): Invert contrast of output volumes\n        low_pass (float or None): Low-pass filter resolution in Angstroms\n        crop (int or None): Crop volume to this box size after downsampling or low-pass filtering\n        vol_start_index (int): Start index for generated volumes\n    \"\"\"\n    args = [weights, \"--config\", config, \"--zfile\", zfile, \"-o\", outdir]\n    if Apix is not None:\n        args += [\"--Apix\", f\"{Apix}\"]\n    if flip:\n        args += [\"--flip\"]\n    if downsample is not None:\n        args += [\"-d\", f\"{downsample}\"]\n    if invert:\n        args += [\"--invert\"]\n    if low_pass is not None:\n        args += [\"--low-pass\", f\"{low_pass}\"]\n    if crop is not None:\n        args += [\"--crop\", f\"{crop}\"]\n    if device is not None:\n        args += [\"--device\", f\"{device}\"]\n    if vol_start_index is not None:\n        args += [\"--vol-start-index\", f\"{vol_start_index}\"]\n\n    parser = argparse.ArgumentParser()\n    eval_vol.add_args(parser)\n\n    return eval_vol.main(parser.parse_args(args))\n\n\ndef load_dataframe(\n    z=None, pc=None, euler=None, trans=None, labels=None, tsne=None, umap=None, **kwargs\n):\n    \"\"\"Load results into a pandas dataframe for downstream analysis\"\"\"\n    data = {}\n    if umap is not None:\n        data[\"UMAP1\"] = umap[:, 0]\n        data[\"UMAP2\"] = umap[:, 1]\n    if tsne is not None:\n        data[\"TSNE1\"] = tsne[:, 0]\n        data[\"TSNE2\"] = tsne[:, 1]\n    if pc is not None:\n        zD = pc.shape[1]\n        for i in range(zD):\n            data[f\"PC{i+1}\"] = pc[:, i]\n    if labels is not None:\n        data[\"labels\"] = labels\n    if euler is not None:\n        data[\"theta\"] = euler[:, 0]\n        data[\"phi\"] = euler[:, 1]\n        data[\"psi\"] = euler[:, 2]\n    if trans is not None:\n        data[\"tx\"] = trans[:, 0]\n        data[\"ty\"] = trans[:, 1]\n    if z is not None:\n        zD = z.shape[1]\n        for i in range(zD):\n            data[f\"z{i}\"] = z[:, i]\n    for kk, vv in kwargs.items():\n        data[kk] = vv\n    df = pd.DataFrame(data=data)\n    df[\"index\"] = df.index\n\n    return df\n"
  },
  {
    "path": "cryodrgn/analysis_drgnai.py",
    "content": "\"\"\"Visualizing latent space and generating volumes for trained models.\"\"\"\n\nimport os\nimport shutil\nimport logging\nfrom types import SimpleNamespace\nimport matplotlib\nimport matplotlib.pyplot as plt\nimport numpy as np\nimport seaborn as sns\nimport torch\nimport nbformat\n\nfrom cryodrgn import analysis, utils\nfrom cryodrgn import _ROOT as CRYODRGN_ROOT\nfrom cryodrgn import models_ai as models\nfrom cryodrgn.mrcfile import write_mrc\nfrom cryodrgn.lattice import Lattice\n\nmatplotlib.use(\"Agg\")\n\n\nclass VolumeGenerator:\n    \"\"\"Helper class to call analysis.gen_volumes\"\"\"\n\n    def __init__(\n        self,\n        hypervolume,\n        lattice,\n        zdim,\n        invert,\n        radius_mask,\n        data_norm=(0, 1),\n        vol_start_index=1,\n        apix=1.0,\n    ):\n        self.hypervolume = hypervolume\n        self.lattice = lattice\n        self.zdim = zdim\n        self.invert = invert\n        self.radius_mask = radius_mask\n        self.data_norm = data_norm\n        self.vol_start_index = vol_start_index\n        self.apix = apix\n\n    def gen_volumes(self, outdir, z_values, suffix=None):\n        \"\"\"\n        z_values: [nz, zdim]\n        \"\"\"\n        if not os.path.exists(outdir):\n            os.makedirs(outdir)\n        zfile = f\"{outdir}/z_values.txt\"\n        np.savetxt(zfile, z_values)\n\n        for i, z in enumerate(z_values):\n            if suffix is None:\n                out_mrc = \"{}/{}{:03d}.mrc\".format(\n                    outdir, \"vol_\", i + self.vol_start_index\n                )\n            else:\n                out_mrc = \"{}/{}{:03d}.mrc\".format(outdir, \"vol_\", suffix)\n\n            vol = models.eval_volume_method(\n                self.hypervolume,\n                self.lattice,\n                self.zdim,\n                self.data_norm,\n                zval=z,\n                radius=self.radius_mask,\n            )\n            if self.invert:\n                vol *= -1\n\n            write_mrc(out_mrc, vol.cpu().numpy().astype(np.float32), Apix=self.apix)\n\n\nclass ModelAnalyzer:\n    \"\"\"An engine for analyzing the output of a reconstruction model.\n\n    Attributes\n    ----------\n    configs (AnalysisConfigurations):   Values of all parameters that can be\n                                        set by the user.\n    train_configs (TrainingConfigurations): Parameters that were used when\n                                            the model was trained.\n\n    epoch (int): Which epoch will be analyzed.\n\n    skip_umap (bool):   UMAP clustering is relatively computationally intense\n                        so sometimes we choose not to do it\n    n_per_pc (int):     How many samples of the latent reconstruction space\n                        will be taken along each principal component axis.\n    \"\"\"\n\n    @classmethod\n    def get_last_cached_epoch(cls, traindir: str) -> int:\n        chkpnt_files = [fl for fl in os.listdir(traindir) if fl[:8] == \"weights.\"]\n\n        epoch = (\n            -2\n            if not chkpnt_files\n            else max(\n                int(fl.split(\".\")[1])\n                for fl in os.listdir(traindir)\n                if fl[:8] == \"weights.\"\n            )\n        )\n\n        return epoch\n\n    def __init__(\n        self, traindir: str, config_vals: dict, train_config_vals: dict\n    ) -> None:\n        self.logger = logging.getLogger(__name__)\n\n        self.configs = SimpleNamespace(**config_vals)\n        self.train_configs = SimpleNamespace(**train_config_vals[\"training\"])\n        self.traindir = traindir\n\n        # Find how input data was normalized for training\n        self.out_cfgs = {k: v for k, v in train_config_vals.items() if k != \"training\"}\n        if \"data_norm_mean\" not in self.out_cfgs:\n            self.out_cfgs[\"data_norm_mean\"] = 0.0\n        if \"data_norm_std\" not in self.out_cfgs:\n            self.out_cfgs[\"data_norm_std\"] = 1.0\n\n        # Use last completed epoch if no epoch given specified by the user\n        if self.configs.epoch == -1:\n            self.epoch = self.get_last_cached_epoch(traindir)\n        else:\n            self.epoch = self.configs.epoch\n\n        if self.epoch == -2:\n            raise ValueError(\n                f\"Cannot perform any analyses for output directory `{self.traindir}` \"\n                f\"which does not contain any saved drngai training checkpoints!\"\n            )\n\n        self.use_cuda = torch.cuda.is_available()\n        self.device = torch.device(\"cuda:0\" if self.use_cuda else \"cpu\")\n        self.logger.info(f\"Use cuda {self.use_cuda}\")\n\n        # Load reconstruction model from the saved checkpoint file\n        checkpoint_path = os.path.join(self.traindir, f\"weights.{self.epoch}.pkl\")\n        self.logger.info(f\"Loading model from {checkpoint_path}\")\n        checkpoint = torch.load(checkpoint_path, weights_only=False)\n\n        hypervolume_params = checkpoint[\"hypervolume_params\"]\n        hypervolume = models.HyperVolume(**hypervolume_params)\n        hypervolume.load_state_dict(checkpoint[\"hypervolume_state_dict\"])\n        hypervolume.eval()\n        hypervolume.to(self.device)\n\n        lattice = Lattice(\n            checkpoint[\"hypervolume_params\"][\"resolution\"],\n            extent=0.5,\n            device=self.device,\n        )\n\n        self.zdim = checkpoint[\"hypervolume_params\"][\"z_dim\"]\n        radius_mask = (\n            checkpoint[\"output_mask_radius\"]\n            if \"output_mask_radius\" in checkpoint\n            else None\n        )\n        self.vg = VolumeGenerator(\n            hypervolume,\n            lattice,\n            self.zdim,\n            self.configs.invert,\n            radius_mask,\n            data_norm=(self.out_cfgs[\"data_norm_mean\"], self.out_cfgs[\"data_norm_std\"]),\n            apix=self.configs.apix,\n        )\n\n        # Load the conformations if the using a heterogeneous reconstruction model\n        if self.train_configs.zdim > 0:\n            self.z = utils.load_pkl(os.path.join(self.traindir, f\"z.{self.epoch}.pkl\"))\n            self.n_samples = self.z.shape[0]\n        else:\n            self.z = None\n            self.n_samples = None\n\n        # Create an output directory for these analyses\n        self.outdir = os.path.join(self.traindir, f\"analyze.{self.epoch}\")\n        os.makedirs(self.outdir, exist_ok=True)\n\n    @staticmethod\n    def linear_interpolation(z_0, z_1, n, exclude_last=False):\n        delta = 0 if not exclude_last else 1.0 / n\n        t = np.linspace(0, 1 - delta, n)[..., None]\n\n        return z_0[None] * (1.0 - t) + z_1[None] * t\n\n    def analyze(self):\n        if self.zdim == 0:\n            self.logger.info(\"No analyses available for homogeneous reconstruction!\")\n            return\n\n        if self.zdim == 1:\n            self.analyze_z1()\n        else:\n            self.analyze_zN()\n\n        for ipynb in [\"cryoDRGN_figures\", \"cryoDRGN_filtering\"]:\n            out_ipynb = os.path.join(self.outdir, f\"{ipynb}.ipynb\")\n            template_dir = os.path.join(CRYODRGN_ROOT, \"templates\")\n            if not os.path.exists(out_ipynb):\n                self.logger.info(f\"Creating demo Jupyter notebook {out_ipynb}...\")\n                ipynb = os.path.join(template_dir, f\"{ipynb}_template.ipynb\")\n                shutil.copyfile(ipynb, out_ipynb)\n            else:\n                self.logger.info(f\"{out_ipynb} already exists. Skipping\")\n\n            # Edit the notebook with the epoch to analyze\n            with open(out_ipynb, \"r\") as f:\n                filter_ntbook = nbformat.read(f, as_version=nbformat.NO_CONVERT)\n\n            for cell in filter_ntbook[\"cells\"]:\n                cell[\"source\"] = cell[\"source\"].replace(\n                    \"WORKDIR = None\", f\"WORKDIR = '{self.outdir}'\"\n                )\n                cell[\"source\"] = cell[\"source\"].replace(\n                    \"EPOCH = None\", f\"EPOCH = {self.epoch}\"\n                )\n                cell[\"source\"] = cell[\"source\"].replace(\n                    \"KMEANS = None\", f\"KMEANS = {self.configs.ksample}\"\n                )\n\n            with open(out_ipynb, \"w\") as f:\n                nbformat.write(filter_ntbook, f)\n\n        self.logger.info(\"Done\")\n\n    def analyze_z1(self) -> None:\n        \"\"\"Plotting and volume generation for 1D z\"\"\"\n        assert self.z.shape[1] == 1\n        z = self.z.reshape(-1)\n        n = len(z)\n\n        plt.figure(1)\n        plt.scatter(np.arange(n), z, alpha=0.1, s=2)\n        plt.xlabel(\"particle\")\n        plt.ylabel(\"z\")\n        plt.savefig(os.path.join(self.outdir, \"z.png\"))\n        plt.close()\n\n        plt.figure(2)\n        sns.distplot(z)\n        plt.xlabel(\"z\")\n        plt.savefig(os.path.join(self.outdir, \"z_hist.png\"))\n        plt.close()\n\n        ztraj = np.percentile(z, np.linspace(5, 95, 10))\n        self.vg.gen_volumes(self.outdir, ztraj)\n\n        kmeans_labels, centers = analysis.cluster_kmeans(\n            z[..., None], self.configs.ksample, reorder=False\n        )\n        centers, centers_ind = analysis.get_nearest_point(z[:, None], centers)\n\n        volpath = os.path.join(self.outdir, f\"kmeans{self.configs.ksample}\")\n        self.vg.gen_volumes(volpath, centers)\n\n    def analyze_zN(self) -> None:\n        zdim = self.z.shape[1]\n\n        # Principal component analysis\n        self.logger.info(\"Performing principal component analysis...\")\n        pc, pca = analysis.run_pca(self.z)\n        self.logger.info(\"Generating volumes...\")\n\n        for i in range(self.configs.pc):\n            start, end = np.percentile(pc[:, i], (5, 95))\n            z_pc = analysis.get_pc_traj(\n                pca, self.z.shape[1], self.configs.n_per_pc, i + 1, start, end\n            )\n\n            volpath = os.path.join(self.outdir, f\"pc{i + 1}\")\n            self.vg.gen_volumes(volpath, z_pc)\n\n        # Kmeans clustering\n        self.logger.info(\"K-means clustering...\")\n        k = min(self.configs.ksample, self.n_samples)\n        if self.n_samples < self.configs.ksample:\n            self.logger.warning(f\"Changing ksample to # of samples: {self.n_samples}\")\n\n        kmeans_labels, centers = analysis.cluster_kmeans(self.z, k)\n        centers, centers_ind = analysis.get_nearest_point(self.z, centers)\n        kmean_path = os.path.join(self.outdir, f\"kmeans{k}\")\n        os.makedirs(kmean_path, exist_ok=True)\n\n        utils.save_pkl(kmeans_labels, os.path.join(kmean_path, \"labels.pkl\"))\n        np.savetxt(os.path.join(kmean_path, \"centers.txt\"), centers)\n        np.savetxt(os.path.join(kmean_path, \"centers_ind.txt\"), centers_ind, fmt=\"%d\")\n\n        self.logger.info(\"Generating volumes...\")\n        self.vg.gen_volumes(kmean_path, centers)\n\n        # UMAP -- slow step\n        umap_emb = None\n        if zdim > 2 and not self.configs.skip_umap:\n            self.logger.info(\"Running UMAP...\")\n\n            if self.n_samples and self.n_samples < 15:\n                n_neighbours = self.n_samples - 1\n            else:\n                n_neighbours = 15\n\n            umap_emb = analysis.run_umap(self.z, n_neighbors=n_neighbours)\n            utils.save_pkl(umap_emb, os.path.join(self.outdir, \"umap.pkl\"))\n\n        # Make some plots\n        self.logger.info(\"Generating plots...\")\n\n        def plt_pc_labels(pc1=0, pc2=1):\n            plt.xlabel(f\"PC{pc1 + 1} \" f\"({pca.explained_variance_ratio_[pc1]:.2f})\")\n            plt.ylabel(f\"PC{pc2 + 1} \" f\"({pca.explained_variance_ratio_[pc2]:.2f})\")\n\n        def plt_pc_labels_jointplot(g, pc1=0, pc2=1):\n            g.ax_joint.set_xlabel(\n                f\"PC{pc1 + 1} ({pca.explained_variance_ratio_[pc1]:.2f})\"\n            )\n            g.ax_joint.set_ylabel(\n                f\"PC{pc2 + 1} ({pca.explained_variance_ratio_[pc2]:.2f})\"\n            )\n\n        def plt_umap_labels():\n            plt.xticks([])\n            plt.yticks([])\n            plt.xlabel(\"UMAP1\")\n            plt.ylabel(\"UMAP2\")\n\n        def plt_umap_labels_jointplot(g):\n            g.ax_joint.set_xlabel(\"UMAP1\")\n            g.ax_joint.set_ylabel(\"UMAP2\")\n\n        # PCA -- Style 1 -- Scatter\n        plt.figure(figsize=(4, 4))\n        plt.scatter(pc[:, 0], pc[:, 1], alpha=0.1, s=1, rasterized=True)\n        plt_pc_labels()\n        plt.tight_layout()\n        plt.savefig(os.path.join(self.outdir, \"z_pca.png\"))\n        plt.close()\n\n        # PCA -- Style 2 -- Scatter, with marginals\n        g = sns.jointplot(\n            x=pc[:, 0], y=pc[:, 1], alpha=0.1, s=1, rasterized=True, height=4\n        )\n        plt_pc_labels_jointplot(g)\n        plt.tight_layout()\n        plt.savefig(os.path.join(self.outdir, \"z_pca_marginals.png\"))\n        plt.close()\n\n        # PCA -- Style 3 -- Hexbin\n        g = sns.jointplot(x=pc[:, 0], y=pc[:, 1], height=4, kind=\"hex\")\n        plt_pc_labels_jointplot(g)\n        plt.tight_layout()\n        plt.savefig(os.path.join(self.outdir, \"z_pca_hexbin.png\"))\n        plt.close()\n\n        if umap_emb is not None:\n            # Style 1 -- Scatter\n            plt.figure(figsize=(4, 4))\n            plt.scatter(umap_emb[:, 0], umap_emb[:, 1], alpha=0.1, s=1, rasterized=True)\n            plt_umap_labels()\n            plt.tight_layout()\n            plt.savefig(os.path.join(self.outdir, \"umap.png\"))\n            plt.close()\n\n            # Style 2 -- Scatter with marginal distributions\n            g = sns.jointplot(\n                x=umap_emb[:, 0],\n                y=umap_emb[:, 1],\n                alpha=0.1,\n                s=1,\n                rasterized=True,\n                height=4,\n            )\n\n            plt_umap_labels_jointplot(g)\n            plt.tight_layout()\n            plt.savefig(os.path.join(self.outdir, \"umap_marginals.png\"))\n            plt.close()\n\n            # Style 3 -- Hexbin / heatmap\n            g = sns.jointplot(x=umap_emb[:, 0], y=umap_emb[:, 1], kind=\"hex\", height=4)\n            plt_umap_labels_jointplot(g)\n            plt.tight_layout()\n            plt.savefig(os.path.join(self.outdir, \"umap_hexbin.png\"))\n            plt.close()\n\n        # Plot kmeans sample points\n        colors = analysis._get_chimerax_colors(k)\n        analysis.scatter_annotate(\n            pc[:, 0],\n            pc[:, 1],\n            centers_ind=centers_ind,\n            annotate=True,\n            colors=colors,\n        )\n        plt_pc_labels()\n        plt.tight_layout()\n        plt.savefig(os.path.join(kmean_path, \"z_pca.png\"))\n        plt.close()\n\n        g = analysis.scatter_annotate_hex(\n            pc[:, 0],\n            pc[:, 1],\n            centers_ind=centers_ind,\n            annotate=True,\n            colors=colors,\n        )\n        plt_pc_labels_jointplot(g)\n        plt.tight_layout()\n        plt.savefig(os.path.join(kmean_path, \"z_pca_hex.png\"))\n        plt.close()\n\n        if umap_emb is not None:\n            analysis.scatter_annotate(\n                umap_emb[:, 0],\n                umap_emb[:, 1],\n                centers_ind=centers_ind,\n                annotate=True,\n                colors=colors,\n            )\n            plt_umap_labels()\n            plt.tight_layout()\n            plt.savefig(os.path.join(kmean_path, \"umap.png\"))\n            plt.close()\n\n            g = analysis.scatter_annotate_hex(\n                umap_emb[:, 0],\n                umap_emb[:, 1],\n                centers_ind=centers_ind,\n                annotate=True,\n                colors=colors,\n            )\n            plt_umap_labels_jointplot(g)\n            plt.tight_layout()\n            plt.savefig(os.path.join(kmean_path, \"umap_hex.png\"))\n            plt.close()\n\n        # Plot PC trajectories\n        for i in range(self.configs.pc):\n            start, end = np.percentile(pc[:, i], (5, 95))\n            pc_path = os.path.join(self.outdir, f\"pc{i + 1}\")\n            z_pc = analysis.get_pc_traj(pca, self.z.shape[1], 10, i + 1, start, end)\n\n            if umap_emb is not None:\n                # UMAP, colored by PCX\n                analysis.scatter_color(\n                    umap_emb[:, 0],\n                    umap_emb[:, 1],\n                    pc[:, i],\n                    label=f\"PC{i + 1}\",\n                )\n                plt_umap_labels()\n                plt.tight_layout()\n                plt.savefig(os.path.join(pc_path, \"umap.png\"))\n                plt.close()\n\n                # UMAP, with PC traversal\n                z_pc_on_data, pc_ind = analysis.get_nearest_point(self.z, z_pc)\n                dists = ((z_pc_on_data - z_pc) ** 2).sum(axis=1) ** 0.5\n\n                if np.any(dists > 2):\n                    self.logger.warning(\n                        f\"Warning: PC{i + 1} point locations \"\n                        \"in UMAP plot may be inaccurate\"\n                    )\n\n                plt.figure(figsize=(4, 4))\n                plt.scatter(\n                    umap_emb[:, 0], umap_emb[:, 1], alpha=0.05, s=1, rasterized=True\n                )\n                plt.scatter(\n                    umap_emb[pc_ind, 0],\n                    umap_emb[pc_ind, 1],\n                    c=\"cornflowerblue\",\n                    edgecolor=\"black\",\n                )\n                plt_umap_labels()\n                plt.tight_layout()\n                plt.savefig(os.path.join(pc_path, \"umap_traversal.png\"))\n                plt.close()\n\n                # UMAP, with PC traversal, connected\n                plt.figure(figsize=(4, 4))\n                plt.scatter(\n                    umap_emb[:, 0], umap_emb[:, 1], alpha=0.05, s=1, rasterized=True\n                )\n\n                plt.plot(umap_emb[pc_ind, 0], umap_emb[pc_ind, 1], \"--\", c=\"k\")\n                plt.scatter(\n                    umap_emb[pc_ind, 0],\n                    umap_emb[pc_ind, 1],\n                    c=\"cornflowerblue\",\n                    edgecolor=\"black\",\n                )\n\n                plt_umap_labels()\n                plt.tight_layout()\n                plt.savefig(os.path.join(pc_path, \"umap_traversal_connected.png\"))\n                plt.close()\n\n            # 10 points, from 5th to 95th percentile of PC1 values\n            t = np.linspace(start, end, 10, endpoint=True)\n            plt.figure(figsize=(4, 4))\n\n            if i > 0 and i == self.configs.pc - 1:\n                plt.scatter(pc[:, i - 1], pc[:, i], alpha=0.1, s=1, rasterized=True)\n                plt.scatter(np.zeros(10), t, c=\"cornflowerblue\", edgecolor=\"white\")\n                plt_pc_labels(i - 1, i)\n\n            else:\n                plt.scatter(pc[:, i], pc[:, i + 1], alpha=0.1, s=1, rasterized=True)\n                plt.scatter(t, np.zeros(10), c=\"cornflowerblue\", edgecolor=\"white\")\n                plt_pc_labels(i, i + 1)\n\n            plt.tight_layout()\n            plt.savefig(os.path.join(pc_path, \"pca_traversal.png\"))\n            plt.close()\n\n            if i > 0 and i == self.configs.pc - 1:\n                g = sns.jointplot(\n                    x=pc[:, i - 1],\n                    y=pc[:, i],\n                    alpha=0.1,\n                    s=1,\n                    rasterized=True,\n                    height=4,\n                )\n                g.ax_joint.scatter(\n                    np.zeros(10), t, c=\"cornflowerblue\", edgecolor=\"white\"\n                )\n                plt_pc_labels_jointplot(g, i - 1, i)\n\n            else:\n                g = sns.jointplot(\n                    x=pc[:, i],\n                    y=pc[:, i + 1],\n                    alpha=0.1,\n                    s=1,\n                    rasterized=True,\n                    height=4,\n                )\n                g.ax_joint.scatter(\n                    t, np.zeros(10), c=\"cornflowerblue\", edgecolor=\"white\"\n                )\n                plt_pc_labels_jointplot(g)\n\n            plt.tight_layout()\n            plt.savefig(os.path.join(pc_path, \"pca_traversal_hex.png\"))\n            plt.close()\n"
  },
  {
    "path": "cryodrgn/beta_schedule.py",
    "content": "import numpy as np\n\n\ndef get_beta_schedule(schedule):\n    if isinstance(schedule, float):\n        return ConstantSchedule(schedule)\n    elif schedule == \"a\":\n        return LinearSchedule(0.001, 15, 0, 1000000)\n    elif schedule == \"b\":\n        return LinearSchedule(5, 15, 200000, 800000)\n    elif schedule == \"c\":\n        return LinearSchedule(5, 18, 200000, 800000)\n    elif schedule == \"d\":\n        return LinearSchedule(5, 18, 1000000, 5000000)\n    else:\n        raise RuntimeError(\"Wrong beta schedule. Schedule={}\".format(schedule))\n\n\nclass ConstantSchedule:\n    def __init__(self, value):\n        self.value = value\n\n    def __call__(self, x):\n        return self.value\n\n\nclass LinearSchedule:\n    def __init__(self, start_y, end_y, start_x, end_x):\n        self.min_y = min(start_y, end_y)\n        self.max_y = max(start_y, end_y)\n        self.start_x = start_x\n        self.start_y = start_y\n        self.coef = (end_y - start_y) / (end_x - start_x)\n\n    def __call__(self, x):\n        return np.clip(\n            (x - self.start_x) * self.coef + self.start_y, self.min_y, self.max_y\n        ).item(0)\n"
  },
  {
    "path": "cryodrgn/command_line.py",
    "content": "\"\"\"Creating the commands installed with cryoDRGN using the package's modules.\n\nHere we add modules under the `cryodrgn.commands` and `cryodrgn.commands_utils` folders\nto the namespace of commands that are installed as part of the cryoDRGN package.\nEach module in the former folder thus corresponds to a `cryodrgn <module_name>` command,\nwhile those in the latter folder correspond to a `cryodrgn_utils <module_name>` command.\n\nSee the `[project.scripts]` entry in the `pyproject.toml` file for how this module\nis used to create the commands during installation. We list the modules to use\nexplicitly for each folder in case the namespace is inadvertantly polluted, and also\nsince automated scanning for command modules is computationally non-trivial.\n\n\"\"\"\nimport argparse\nimport os\nfrom importlib import import_module\nimport re\nimport cryodrgn\n\n\ndef _get_commands(cmd_dir: str, cmds: list[str], doc_str: str = \"\") -> None:\n    \"\"\"Start up a command line interface using given modules as subcommands.\n\n    Arguments\n    ---------\n    cmd_dir:    path to folder containing cryoDRGN command modules\n    cmds:       list of commands in the above directory we want to use in the package\n    doc_str:    short documentation string describing this list of commands as a whole\n\n    \"\"\"\n    parser = argparse.ArgumentParser(description=doc_str)\n    parser.add_argument(\n        \"--version\", action=\"version\", version=\"cryoDRGN \" + cryodrgn.__version__\n    )\n\n    subparsers = parser.add_subparsers(title=\"Choose a command\")\n    subparsers.required = True\n    dir_lbl = os.path.basename(cmd_dir)\n\n    # look for Python modules that have the `add_args` method defined, which is what we\n    # use to mark a module in these directories as added to the command namespace\n    for cmd in cmds:\n        module_name = \".\".join([\"cryodrgn\", dir_lbl, cmd])\n        module = import_module(module_name)\n\n        if not hasattr(module, \"add_args\"):\n            raise RuntimeError(\n                f\"Module `{cmd}` under `{cmd_dir}` does not have the required \"\n                f\"`add_args()` function defined; see other modules under the \"\n                f\"same directory for examples!\"\n            )\n\n        # Parse the module-level documentation appearing at the top of the file\n        parsed_doc = module.__doc__.split(\"\\n\") if module.__doc__ else list()\n        descr_txt = parsed_doc[0] if parsed_doc else \"\"\n        epilog_txt = \"\" if len(parsed_doc) <= 1 else \"\\n\".join(parsed_doc[1:])\n\n        # We have to manually re-add the backslashes used to break up lines\n        # for multi-line examples as these get parsed into spaces by .__doc__\n        # NOTE: This means command docstrings shouldn't otherwise have\n        # consecutive spaces!\n        epilog_txt = re.sub(\" ([ ]+)\", \" \\\\\\n\\\\1\", epilog_txt)\n\n        # the docstring header becomes the help message \"description\", while\n        # the rest of the docstring becomes the \"epilog\"\n        this_parser = subparsers.add_parser(\n            cmd,\n            description=descr_txt,\n            epilog=epilog_txt,\n            formatter_class=argparse.RawTextHelpFormatter,\n        )\n        module.add_args(this_parser)\n        this_parser.set_defaults(func=module.main)\n\n    args = parser.parse_args()\n    args.func(args)\n\n\ndef main_commands() -> None:\n    \"\"\"Primary commands installed with cryoDRGN as `cryodrgn <cmd_module_name>.\"\"\"\n    _get_commands(\n        cmd_dir=os.path.join(os.path.dirname(__file__), \"commands\"),\n        cmds=[\n            \"abinit\",\n            \"abinit_het_old\",\n            \"abinit_homo_old\",\n            \"analyze\",\n            \"analyze_landscape\",\n            \"analyze_landscape_full\",\n            \"backproject_voxel\",\n            \"dashboard\",\n            \"direct_traversal\",\n            \"downsample\",\n            \"eval_images\",\n            \"eval_vol\",\n            \"filter\",\n            \"graph_traversal\",\n            \"parse_ctf_csparc\",\n            \"parse_ctf_star\",\n            \"parse_pose_csparc\",\n            \"parse_pose_star\",\n            \"parse_star\",\n            \"pc_traversal\",\n            \"train_nn\",\n            \"train_vae\",\n            \"train_dec\",\n        ],\n        doc_str=\"Commands installed with cryoDRGN\",\n    )\n\n\ndef util_commands() -> None:\n    \"\"\"Utility commands installed with cryoDRGN as `cryodrgn_utils <cmd_module_name>.\"\"\"\n    _get_commands(\n        cmd_dir=os.path.join(os.path.dirname(__file__), \"commands_utils\"),\n        cmds=[\n            \"analyze_convergence\",\n            \"add_psize\",\n            \"clean\",\n            \"concat_pkls\",\n            \"filter_cs\",\n            \"filter_mrcs\",\n            \"filter_pkl\",\n            \"filter_star\",\n            \"flip_hand\",\n            \"fsc\",\n            \"gen_mask\",\n            \"invert_contrast\",\n            \"make_movies\",\n            \"parse_relion\",\n            \"phase_flip\",\n            \"plot_classes\",\n            \"plot_fsc\",\n            \"select_clusters\",\n            \"select_random\",\n            \"translate_mrcs\",\n            \"view_cs_header\",\n            \"view_header\",\n            \"view_mrcs\",\n            \"write_cs\",\n            \"write_star\",\n        ],\n        doc_str=\"Utility commands installed with cryoDRGN\",\n    )\n"
  },
  {
    "path": "cryodrgn/commands/README.md",
    "content": "# cryoDRGN commands #\n\nThis folder contains the primary commands that are installed as part of the cryoDRGN package, as well as any associated\nauxiliary files.\n\nSee `cryodrgn.command_line` for how the contents of this folder are parsed as part of creating the cryoDRGN command\nline interface upon installation of the package.\n\nSee also the `cryodrgn/commands_utils/` folder for the utility commands that are the other part of the cryoDRGN command\nline interface.\n"
  },
  {
    "path": "cryodrgn/commands/__init__.py",
    "content": ""
  },
  {
    "path": "cryodrgn/commands/abinit.py",
    "content": "\"\"\"Reconstructing volume(s) from picked cryoEM/ET particles using cryoDRGN-AI.\n\nExample usage\n-------------\n# Run with fifty total training epochs, the first three of which are for pose search\n$ cryodrgn abinit particles.mrcs -o cryodrgn-outs/001_abinit --zdim 8 \\\n                                   --ctf ctf.pkl -n 50\n\n\"\"\"\nimport os\nimport sys\nimport argparse\nimport pickle\nimport logging\nfrom datetime import datetime as dt\nimport time\nfrom types import SimpleNamespace\nfrom typing_extensions import Any\nimport contextlib\n\nimport numpy as np\nimport torch\nimport torch.nn.functional as F\nfrom torch.utils.data import DataLoader\n\nfrom cryodrgn.mrcfile import write_mrc\nfrom cryodrgn.lattice import Lattice\nfrom cryodrgn import utils, dataset, ctf\nfrom cryodrgn.losses import kl_divergence_conf, l1_regularizer, l2_frequency_bias\nfrom cryodrgn.models_ai import DrgnAI, MyDataParallel\nfrom cryodrgn.masking import CircularMask, FrequencyMarchingMask\nfrom cryodrgn.analysis_drgnai import ModelAnalyzer\nfrom cryodrgn.config import save as save_config\n\nimport warnings\n\nwarnings.filterwarnings(\"ignore\", category=FutureWarning)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    \"\"\"The command-line arguments for use with the command `cryodrgn abinit`.\"\"\"\n\n    parser.add_argument(\n        \"particles\",\n        type=os.path.abspath,\n        help=\"Input particles (.mrcs, .star, .cs, or .txt)\",\n    )\n    parser.add_argument(\n        \"-o\",\n        \"--outdir\",\n        type=os.path.abspath,\n        required=True,\n        help=\"Output directory to save model\",\n    )\n\n    parser.add_argument(\n        \"--load\",\n        type=str,\n        help=\"Path to a checkpoint (weights.<epoch>.pkl) to load.\",\n    )\n    parser.add_argument(\n        \"--load-poses\",\n        type=str,\n        help=\"Path to a pose file (pose.<epoch>.pkl) to load.\",\n    )\n    parser.add_argument(\n        \"--seed\",\n        type=int,\n        default=np.random.randint(0, 100000),\n        help=\"Fix the random seed used by numpy and PyTorch operations\",\n    )\n    parser.add_argument(\n        \"-v\", \"--verbose\", action=\"store_true\", help=\"Increase verbosity\"\n    )\n\n    parser.add_argument(\n        \"--ctf\",\n        type=os.path.abspath,\n        help=\"Path to CTF parameters (.pkl). Must be the size of the full dataset.\",\n    )\n    parser.add_argument(\n        \"--datadir\",\n        type=os.path.abspath,\n        help=\"When using a .star or .cs file with relative paths, \"\n        \"path to the directory containing the .mrcs files.\",\n    )\n\n    # Dataset loading\n    group = parser.add_argument_group(\"Dataset loading\")\n    group.add_argument(\n        \"--ind\",\n        type=os.path.abspath,\n        help=\"Path to indices (.pkl) or number of images to keep (first images kept). \"\n        \"Use full dataset if None.\",\n    )\n    group.add_argument(\n        \"--relion31\",\n        action=\"store_true\",\n        help=\"Flag for relion 3.1 data format.\",\n    )\n    group.add_argument(\n        \"--uninvert-data\",\n        dest=\"invert_data\",\n        action=\"store_false\",\n        help=\"Flag for not inverting input data (e.g. for EMPIAR-10076).\",\n    )\n    group.add_argument(\n        \"--lazy\",\n        action=\"store_true\",\n        help=\"Flag for lazy data loading.\",\n    )\n    group.add_argument(\n        \"--max-threads\",\n        type=int,\n        default=16,\n        help=\"Number of threads (default: %(default)s).\",\n    )\n\n    group = parser.add_argument_group(\"Logging\")\n    group.add_argument(\n        \"--log-interval\",\n        type=int,\n        default=10000,\n        help=\"Logging interval in N_IMGS (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--checkpoint\",\n        type=int,\n        default=5,\n        help=\"Checkpointing interval in N_EPOCHS (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--verbose-time\",\n        action=\"store_true\",\n        help=\"Print time taken for each training step\",\n    )\n\n    group = parser.add_argument_group(\"Training parameters\")\n    group.add_argument(\n        \"--num-epochs\",\n        \"-n\",\n        type=int,\n        default=30,\n        help=\"Number of total epochs to train for (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--epochs-pose-search\",\n        type=int,\n        default=None,\n        help=\"Number of epochs to train for pose search (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--n-imgs-pose-search\",\n        type=int,\n        default=None,\n        help=\"Number of images to train for pose search (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--epochs-sgd\",\n        type=int,\n        default=None,\n        help=\"Number of epochs to train for SGD (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--n-imgs-pretrain\",\n        type=int,\n        default=10000,\n        help=\"Number of images to use for pre-training (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--pose-only-phase\",\n        type=int,\n        default=0,\n        help=\"Number of epochs to train for pose only phase (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--no-shuffle\",\n        dest=\"shuffle\",\n        action=\"store_false\",\n        help=\"Disable shuffling of the dataset for training batches.\",\n    )\n    group.add_argument(\n        \"--num-workers\",\n        type=int,\n        default=2,\n        help=\"Number of subprocesses to use for data loading (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--shuffler-size\",\n        type=int,\n        default=32768,\n        help=\"Size of the shuffler when using accelerated data loading \"\n        \"(default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--multigpu\",\n        action=\"store_true\",\n        help=\"Activate multi-GPU mode if more than one GPU is available.\",\n    )\n    group.add_argument(\n        \"--no-amp\",\n        action=\"store_false\",\n        dest=\"amp\",\n        help=\"Disable automatic mixed precision (torch.amp).\",\n    )\n    group.add_argument(\n        \"--batch-size-hps\",\n        type=int,\n        default=16,\n        help=\"Training batch size used for hierarchical pose search \"\n        \"(default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--batch-size-known-poses\",\n        type=int,\n        default=64,\n        help=\"Training batch size used for pose refinement (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--batch-size-sgd\",\n        type=int,\n        default=128,\n        help=\"Training batch size used for stochastic gradient descent \"\n        \"(default: %(default)s)\",\n    )\n\n    group = parser.add_argument_group(\"Optimizers\")\n    group.add_argument(\n        \"--lr\",\n        type=float,\n        default=1e-4,\n        help=\"Learning rate for the optimizer (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--lr-pose-table\",\n        type=float,\n        default=1e-3,\n        help=\"Learning rate for the pose table optimizer (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--lr-conf-table\",\n        type=float,\n        default=1e-2,\n        help=\"Learning rate for the conf table optimizer (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--lr-conf-encoder\",\n        type=float,\n        default=1e-4,\n        help=\"Learning rate for the conf encoder optimizer (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--wd\",\n        type=float,\n        default=0.0,\n        help=\"Weight decay for the optimizer (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--hypervolume-optimizer-type\",\n        choices=(\"adam\",),\n        default=\"adam\",\n        help=\"Optimizer type for the hypervolume (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--pose-table-optimizer-type\",\n        choices=(\"adam\", \"lbfgs\"),\n        default=\"adam\",\n        help=\"Optimizer for the pose table (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--conf-table-optimizer-type\",\n        choices=(\"adam\", \"lbfgs\"),\n        default=\"adam\",\n        help=\"Optimizer for the conformation table (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--conf-encoder-optimizer-type\",\n        choices=(\"adam\",),\n        default=\"adam\",\n        help=\"Optimizer for the conformation encoder (default: %(default)s).\",\n    )\n\n    group = parser.add_argument_group(\"Masking\")\n    group.add_argument(\n        \"--output-mask\",\n        choices=(\"circ\", \"frequency_marching\"),\n        default=\"circ\",\n        help=\"Type of output mask to use (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--add-one-frequency-every\",\n        type=int,\n        default=100000,\n        help=\"Frequency (in images) for adding new frequencies in the output mask \"\n        \"during HPS (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--n-frequencies-per-epoch\",\n        type=int,\n        default=10,\n        help=\"Number of frequencies to add in the output mask at each epoch \"\n        \"during SGD (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--max-freq\",\n        type=int,\n        help=\"Highest frequency to use in the loss. Use all frequencies if not set.\",\n    )\n    group.add_argument(\n        \"--window-radius-gt-real\",\n        type=float,\n        default=0.85,\n        help=\"Radius of the circular mask applied on images in real space; \"\n        \"maximum radius is 1 (default: %(default)s).\",\n    )\n\n    group = parser.add_argument_group(\"Losses\")\n    group.add_argument(\n        \"--beta-conf\",\n        type=float,\n        default=0.0,\n        help=\"Beta term penalizing KL divergence of conformation posterior; \"\n        \"only used in variational mode (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--trans-l1-regularizer\",\n        type=float,\n        default=0.0,\n        help=\"Strength of the L1 regularizer applied on estimated \"\n        \"translations (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--l2-smoothness-regularizer\",\n        type=float,\n        default=0.0,\n        help=\"Strength of the L2 smoothness regularization \"\n        \"(penalization of strong gradients) (default: %(default)s).\",\n    )\n\n    group = parser.add_argument_group(\"Z / heterogeneity\")\n    group.add_argument(\n        \"--variational-het\",\n        action=\"store_true\",\n        help=\"Activate variational mode of conformation estimation.\",\n    )\n    group.add_argument(\n        \"--zdim\",\n        type=int,\n        help=\"Dimension of conformation latent space; required.\",\n        required=True,\n    )\n    group.add_argument(\n        \"--std-z-init\",\n        type=float,\n        default=0.1,\n        help=\"Standard deviation of initial conformations \"\n        \"(i.i.d. centered Gaussian) (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--use-conf-encoder\",\n        action=\"store_true\",\n        help=\"Use an encoder to predict conformations.\",\n    )\n    group.add_argument(\n        \"--depth-cnn\",\n        type=int,\n        default=5,\n        help=\"Depth of the encoder (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--channels-cnn\",\n        type=int,\n        default=32,\n        help=\"Number of channels in the encoder (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--kernel-size-cnn\",\n        type=int,\n        default=3,\n        help=\"Size of the kernels in the encoder (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--resolution-encoder\",\n        type=int,\n        help=\"Resolution of images given to the encoder. \"\n        \"Images are not downsampled if not set.\",\n    )\n\n    group = parser.add_argument_group(\"Hypervolume\")\n    group.add_argument(\n        \"--explicit-volume\",\n        action=\"store_true\",\n        help=\"Use an explicit volume (voxel array).\",\n    )\n    group.add_argument(\n        \"--layers\",\n        type=int,\n        default=3,\n        help=\"Number of hidden layers in the hypervolume (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--dim\",\n        type=int,\n        default=256,\n        help=\"Dimension of hidden layers in the hypervolume (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--pe-type\",\n        choices=(\"gaussian\",),\n        default=\"gaussian\",\n        help=\"Type of positional encoding for Fourier coordinates \"\n        \"(default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--pe-dim\",\n        type=int,\n        default=64,\n        help=\"Number of frequencies used for \"\n        \"positional encoding (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--feat-sigma\",\n        type=float,\n        default=0.5,\n        help=\"Standard deviation of encoding frequencies (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--hypervolume-domain\",\n        choices=(\"hartley\",),\n        default=\"hartley\",\n        help=\"Domain of the hypervolume (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--pe-type-conf\",\n        choices=(None, \"geom\"),\n        default=None,\n        help=\"Type of positional encoding for conformations (default: None).\",\n    )\n    group.add_argument(\n        \"--initial-conf\",\n        type=os.path.abspath,\n        help=\"Path to initial conformations (.pkl). \"\n        \"Conformations are randomly initialized if not set.\",\n    )\n\n    group = parser.add_argument_group(\"Pose search\")\n    group.add_argument(\n        \"--l-start\",\n        type=int,\n        default=12,\n        help=\"Number of frequencies to use during the first \"\n        \"pose search step (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--l-end\",\n        type=int,\n        default=32,\n        help=\"Number of frequencies to use during the last pose search step \"\n        \"(default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--niter\",\n        type=int,\n        default=4,\n        help=\"Number of pose search iterations (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--t-extent\",\n        type=float,\n        default=20.0,\n        help=\"Extent of the translation search grid, in pixels (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--t-ngrid\",\n        type=int,\n        default=7,\n        help=\"Number of points per dimension in the translation search grid \"\n        \"(default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--t-xshift\",\n        type=float,\n        default=0.0,\n        help=\"X-axis shift of the translation search grid (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--t-yshift\",\n        type=float,\n        default=0.0,\n        help=\"Y-axis shift of the translation search grid (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--no-trans-search-at-pose-search\",\n        action=\"store_true\",\n        help=\"Bypass the translation search during pose search.\",\n    )\n    group.add_argument(\n        \"--nkeptposes\",\n        type=int,\n        default=8,\n        help=\"Number of poses kept per image (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--base-healpy\",\n        type=int,\n        default=2,\n        help=\"Base healpy index (default: %(default)s).\",\n    )\n    group.add_argument(\n        \"--no-trans\",\n        action=\"store_true\",\n        help=\"Indicate that the dataset does not contain translations.\",\n    )\n\n    parser.add_argument(\n        \"--norm\",\n        type=float,\n        nargs=2,\n        default=None,\n        help=\"Data normalization as shift, 1/scale (default: mean, std of dataset)\",\n    )\n\n    parser.add_argument(\n        \"--no-analysis\",\n        dest=\"do_analysis\",\n        action=\"store_false\",\n        help=\"Do not run analysis on the final training epoch\",\n    )\n\n\nclass ModelTrainer:\n    \"\"\"An engine for training the DRGN-AI reconstruction model on particle data.\n\n    The two key methods of this engine class are the `__init__()` method, in which\n    model parameters and data structures are initialized, and `train()`, in which the\n    model is trained in batches over the particle input data.\n\n    Attributes\n    ----------\n    configs (TrainingConfigurations)\n        Values of all user-set parameters controlling the behaviour of the model.\n\n    outdir (str):   Folder `out/` within the experiment working directory where\n                    model results will be saved.\n\n    n_particles_dataset (int):  The number of picked particles in the data.\n    pretraining (bool):     Whether we are in the pretraining stage.\n    epoch (int):    Which training epoch the model is presently in.\n\n    logger (logging.Logger):    Utility for printing and writing information\n                                about the model as it is running.\n    \"\"\"\n\n    # options for optimizers to use\n    optim_types = {\"adam\": torch.optim.Adam, \"lbfgs\": torch.optim.LBFGS}\n\n    # placeholders for runtimes\n    run_phases = [\n        \"dataloading\",\n        \"to_gpu\",\n        \"ctf\",\n        \"encoder\",\n        \"decoder\",\n        \"decoder_coords\",\n        \"decoder_query\",\n        \"loss\",\n        \"backward\",\n        \"to_cpu\",\n    ]\n\n    def make_dataloader(self, batch_size: int) -> DataLoader:\n        return dataset.make_dataloader(\n            self.data,\n            batch_size=batch_size,\n            num_workers=self.configs.num_workers,\n            shuffle=self.configs.shuffle,\n            seed=self.configs.seed,\n        )\n\n    def __init__(self, outdir: str, config_vals: dict[str, Any]) -> None:\n        \"\"\"Initialize model parameters and variables.\n\n        Arguments\n        ---------\n        outdir:         Location on file where model results will be saved.\n        config_vals:    Parsed model parameter values provided by the user.\n        \"\"\"\n\n        self.logger = logging.getLogger(__name__)\n        self.outdir = outdir\n        self.configs = SimpleNamespace(**config_vals)\n\n        # Create the output folder for model results and log file for model training\n        os.makedirs(self.outdir, exist_ok=True)\n        self.logger.addHandler(\n            logging.FileHandler(os.path.join(self.outdir, \"run.log\"))\n        )\n        self.logger.info(\" \".join(sys.argv))\n        self.logger.info(self.configs)\n\n        # Parallelize training across GPUs if --multigpu config option is selected\n        gpu_count = torch.cuda.device_count()\n        if self.configs.multigpu and gpu_count > 1:\n            self.n_prcs = int(gpu_count)\n            self.logger.info(f\"Using {gpu_count} GPUs!\")\n            if self.configs.batch_size_known_poses is not None:\n                new_batch_size = self.configs.batch_size_known_poses * self.n_prcs\n                self.logger.info(\n                    f\"Increasing batch size for known poses to {new_batch_size}\"\n                )\n                self.configs.batch_size_known_poses = new_batch_size\n            if self.configs.batch_size_hps is not None:\n                new_batch_size = self.configs.batch_size_hps * self.n_prcs\n                self.logger.info(f\"Increasing batch size for HPS to {new_batch_size}\")\n                self.configs.batch_size_hps = new_batch_size\n            if self.configs.batch_size_sgd is not None:\n                new_batch_size = self.configs.batch_size_sgd * self.n_prcs\n                self.logger.info(f\"Increasing batch size for SGD to {new_batch_size}\")\n                self.configs.batch_size_sgd = new_batch_size\n        elif self.configs.multigpu:\n            self.n_prcs = 1\n            self.logger.warning(\n                f\"--multigpu selected, but only {gpu_count} GPUs detected!\"\n            )\n        elif gpu_count > 1:\n            self.n_prcs = 1\n            self.logger.warning(\n                f\"Using one GPU in spite of {gpu_count} available GPUs \"\n                f\"because --multigpu is not being used!\"\n            )\n        else:\n            self.n_prcs = 1\n\n        np.random.seed(self.configs.seed)\n        torch.manual_seed(self.configs.seed)\n\n        # Set the compute device, using the first available GPU\n        self.use_cuda = torch.cuda.is_available()\n        self.device = torch.device(\"cuda:0\" if self.use_cuda else \"cpu\")\n        self.logger.info(f\"Use cuda {self.use_cuda}\")\n\n        # Load the index used to filter particles, if given\n        if self.configs.ind is not None:\n            if isinstance(self.configs.ind, int):\n                self.logger.info(f\"Keeping {self.configs.ind} particles\")\n                self.index = np.arange(self.configs.ind)\n\n            elif isinstance(self.configs.ind, str):\n                if not os.path.exists(self.configs.ind):\n                    raise ValueError(\n                        \"Given subset index file \"\n                        f\"`{self.configs.ind}` does not exist!\"\n                    )\n\n                self.logger.info(f\"Filtering dataset with {self.configs.ind}\")\n                self.index = utils.load_pkl(self.configs.ind)\n\n        else:\n            self.index = None\n\n        self.logger.info(\"Creating dataset\")\n        if self.configs.norm is None:\n            norm_mean, norm_std = None, None\n\n        # If user provides two values for data norm use them as the mean and standard\n        # deviation; if one number is provided, use it as the mean and set std to 1.0\n        elif isinstance(self.configs.norm, (list, tuple)):\n            norm_mean, norm_std = self.configs.norm\n        else:\n            norm_mean, norm_std = self.configs.norm, 1.0\n\n        if norm_mean is not None and norm_std is not None:\n            data_norm = (norm_mean, norm_std)\n        elif norm_mean is not None:\n            data_norm = (norm_mean, 1.0)\n        elif norm_std is not None:\n            data_norm = (0.0, norm_std)\n        else:\n            data_norm = None\n        if data_norm is not None:\n            self.logger.info(\n                f\"Manually overriding data normalization: (mean, std) = {data_norm}\"\n            )\n\n        self.data = dataset.ImageDataset(\n            self.configs.particles,\n            norm=data_norm,\n            keepreal=True,\n            invert_data=self.configs.invert_data,\n            ind=self.index,\n            window_r=self.configs.window_radius_gt_real,\n            max_threads=self.configs.max_threads,\n            lazy=self.configs.lazy,\n            datadir=self.configs.datadir,\n        )\n        self.n_particles_dataset = self.data.N\n        self.n_tilts_dataset = self.data.N\n        self.resolution = self.data.D\n\n        # Load contrast transfer function parameters, if given\n        if self.configs.ctf is not None:\n            self.logger.info(f\"Loading ctf params from {self.configs.ctf}\")\n            ctf_params = ctf.load_ctf_for_training(\n                self.resolution - 1, self.configs.ctf\n            )\n\n            if self.index is not None:\n                self.logger.info(\"Filtering dataset\")\n                ctf_params = ctf_params[self.index]\n\n            assert ctf_params.shape == (self.n_tilts_dataset, 8)\n            self.ctf_params = torch.tensor(ctf_params)\n            self.ctf_params = self.ctf_params.to(self.device)\n\n        else:\n            self.ctf_params = None\n\n        self.apix = self.ctf_params[0, 0] if self.ctf_params is not None else 1\n        self.logger.info(\"Building lattice\")\n        self.lattice = Lattice(self.resolution, extent=0.5, device=self.device)\n\n        # Set up the output mask\n        if self.configs.output_mask == \"circ\":\n            radius = (\n                self.lattice.D // 2\n                if self.configs.max_freq is None\n                else self.configs.max_freq\n            )\n            self.output_mask = CircularMask(self.lattice, radius)\n\n        elif self.configs.output_mask == \"frequency_marching\":\n            self.output_mask = FrequencyMarchingMask(\n                self.lattice,\n                self.lattice.D // 2,\n                radius=self.configs.l_start_fm,\n                add_one_every=self.configs.add_one_frequency_every,\n            )\n\n        else:\n            raise NotImplementedError\n\n        # Set up pose search epoch scheduling based on user inputs\n        # Default number of pose search epochs is 3 (warmup, training, refinement) and\n        # minimum number of pose search epochs is 2\n        self.num_epochs = self.configs.num_epochs\n        if self.configs.n_imgs_pose_search is not None:\n            self.epochs_pose_search = max(\n                2, self.configs.n_imgs_pose_search // self.n_particles_dataset + 1\n            )\n        elif self.configs.epochs_pose_search is not None:\n            self.epochs_pose_search = self.configs.epochs_pose_search\n        else:\n            self.epochs_pose_search = 3\n\n        if self.configs.epochs_sgd is None:\n            self.configs.epochs_sgd = self.num_epochs - self.epochs_pose_search\n        else:\n            self.num_epochs = self.epochs_pose_search + self.configs.epochs_sgd\n\n        ps_params = {\n            \"l_min\": self.configs.l_start,\n            \"l_max\": self.configs.l_end,\n            \"t_extent\": self.configs.t_extent,\n            \"t_n_grid\": self.configs.t_n_grid,\n            \"niter\": self.configs.n_iter,\n            \"nkeptposes\": self.configs.n_kept_poses,\n            \"base_healpy\": self.configs.base_healpy,\n            \"t_xshift\": self.configs.t_x_shift,\n            \"t_yshift\": self.configs.t_y_shift,\n            \"no_trans_search_at_pose_search\": self.configs.no_trans_search_at_pose_search,\n            \"tilting_func\": None,\n        }\n\n        # CNN\n        cnn_params = {\n            \"conf\": self.configs.use_conf_encoder,\n            \"depth_cnn\": self.configs.depth_cnn,\n            \"channels_cnn\": self.configs.channels_cnn,\n            \"kernel_size_cnn\": self.configs.kernel_size_cnn,\n        }\n\n        # Conformational encoder\n        if self.configs.zdim > 0:\n            self.logger.info(\n                \"Heterogeneous reconstruction with \" f\"zdim = {self.configs.zdim}\"\n            )\n        else:\n            self.logger.info(\"Homogeneous reconstruction\")\n\n        conf_regressor_params = {\n            \"z_dim\": self.configs.zdim,\n            \"std_z_init\": self.configs.std_z_init,\n            \"variational\": self.configs.variational_het,\n        }\n\n        # Hypervolume\n        hyper_volume_params = {\n            \"explicit_volume\": self.configs.explicit_volume,\n            \"n_layers\": self.configs.hypervolume_layers,\n            \"hidden_dim\": self.configs.hypervolume_dim,\n            \"pe_type\": self.configs.pe_type,\n            \"pe_dim\": self.configs.pe_dim,\n            \"feat_sigma\": self.configs.feat_sigma,\n            \"domain\": self.configs.hypervolume_domain,\n            \"extent\": self.lattice.extent,\n            \"pe_type_conf\": self.configs.pe_type_conf,\n        }\n\n        will_use_point_estimates = self.configs.epochs_sgd >= 1\n        self.logger.info(\"Initializing model...\")\n\n        self.model = DrgnAI(\n            self.lattice,\n            self.output_mask,\n            self.n_particles_dataset,\n            self.n_tilts_dataset,\n            cnn_params,\n            conf_regressor_params,\n            hyper_volume_params,\n            resolution_encoder=self.configs.resolution_encoder,\n            no_trans=self.configs.no_trans,\n            use_gt_poses=False,\n            use_gt_trans=False,\n            will_use_point_estimates=will_use_point_estimates,\n            ps_params=ps_params,\n            verbose_time=self.configs.verbose_time,\n            pretrain_with_gt_poses=False,\n        )\n\n        # Initialization from a checkpoint saved to file from a previous training run\n        if self.configs.load:\n            self.logger.info(f\"Loading checkpoint from {self.configs.load}\")\n            checkpoint = torch.load(self.configs.load, weights_only=False)\n            state_dict = checkpoint[\"model_state_dict\"]\n\n            if \"base_shifts\" in state_dict:\n                state_dict.pop(\"base_shifts\")\n\n            self.logger.info(self.model.load_state_dict(state_dict, strict=False))\n            self.start_epoch = checkpoint[\"epoch\"] + 1\n\n            if \"output_mask_radius\" in checkpoint:\n                self.output_mask.update_radius(checkpoint[\"output_mask_radius\"])\n\n        else:\n            self.start_epoch = 0 if self.configs.n_imgs_pretrain > 0 else 1\n\n        # Move to GPU and parallelize the model if necessary\n        self.logger.info(self.model)\n        parameter_count = sum(\n            p.numel() for p in self.model.parameters() if p.requires_grad\n        )\n        self.logger.info(f\"{parameter_count} parameters in model\")\n\n        # TODO: Replace with DistributedDataParallel\n        if self.n_prcs > 1:\n            self.model = MyDataParallel(self.model)\n\n        self.logger.info(\"Model initialized. Moving to GPU...\")\n        self.model.to(self.device)\n        self.model.output_mask.binary_mask = self.model.output_mask.binary_mask.cpu()\n\n        self.optimizers = dict()\n        self.optimizer_types = dict()\n\n        # Hypervolume\n        hyper_volume_params = [{\"params\": list(self.model.hypervolume.parameters())}]\n\n        self.optimizers[\"hypervolume\"] = self.optim_types[\n            self.configs.hypervolume_optimizer_type\n        ](hyper_volume_params, lr=self.configs.lr)\n        self.optimizer_types[\"hypervolume\"] = self.configs.hypervolume_optimizer_type\n\n        # Pose table\n        if self.configs.epochs_sgd > 0:\n            pose_table_params = [{\"params\": list(self.model.pose_table.parameters())}]\n            self.optimizers[\"pose_table\"] = self.optim_types[\n                self.configs.pose_table_optimizer_type\n            ](pose_table_params, lr=self.configs.lr_pose_table)\n            self.optimizer_types[\"pose_table\"] = self.configs.pose_table_optimizer_type\n\n        # Z-latent-space conformations\n        if self.configs.zdim > 0:\n            if self.configs.use_conf_encoder:\n                conf_encoder_params = [\n                    {\n                        \"params\": (\n                            list(self.model.conf_cnn.parameters())\n                            + list(self.model.conf_regressor.parameters())\n                        )\n                    }\n                ]\n\n                self.optimizers[\"conf_encoder\"] = self.optim_types[\n                    self.configs.conf_encoder_optimizer_type\n                ](\n                    conf_encoder_params,\n                    lr=self.configs.lr_conf_encoder,\n                    weight_decay=self.configs.wd,\n                )\n                self.optimizer_types[\n                    \"conf_encoder\"\n                ] = self.configs.conf_encoder_optimizer_type\n\n            else:\n                conf_table_params = [\n                    {\"params\": list(self.model.conf_table.parameters())}\n                ]\n\n                self.optimizers[\"conf_table\"] = self.optim_types[\n                    self.configs.conf_table_optimizer_type\n                ](conf_table_params, lr=self.configs.lr_conf_table)\n\n                self.optimizer_types[\n                    \"conf_table\"\n                ] = self.configs.conf_table_optimizer_type\n\n        self.optimized_modules = []\n\n        # Complete initialization from a previous checkpoint\n        if self.configs.load:\n            checkpoint = torch.load(self.configs.load, weights_only=False)\n\n            for key in self.optimizers:\n                self.optimizers[key].load_state_dict(\n                    checkpoint[\"optimizers_state_dict\"][key]\n                )\n\n        # Data loaders used to iterated over training batches of input images\n        self.data_generator_pose_search = self.make_dataloader(\n            batch_size=self.configs.batch_size_hps\n        )\n        self.data_generator = self.make_dataloader(\n            batch_size=self.configs.batch_size_known_poses\n        )\n        self.data_generator_latent_optimization = self.make_dataloader(\n            batch_size=self.configs.batch_size_sgd\n        )\n\n        # Save configurations within the output directory for future reference\n        cfg_path = os.path.join(self.outdir, \"config.yaml\")\n        data_norm_mean = float(self.data.norm[0])\n        data_norm_std = float(self.data.norm[1])\n        payload = {\n            \"dataset_args\": dict(\n                particles=self.configs.particles,\n                ctf=self.configs.ctf,\n                invert_data=self.configs.invert_data,\n                ind=self.configs.ind,\n                datadir=self.configs.datadir,\n            ),\n            \"lattice_args\": dict(\n                D=self.lattice.D,\n                extent=self.lattice.extent,\n                ignore_DC=self.lattice.ignore_DC,\n            ),\n            \"model_args\": dict(\n                zdim=self.configs.zdim,\n                use_conf_encoder=self.configs.use_conf_encoder,\n                pe_type=self.configs.pe_type,\n                pe_dim=self.configs.pe_dim,\n                feat_sigma=self.configs.feat_sigma,\n                domain=self.configs.hypervolume_domain,\n            ),\n            \"training\": dict(vars(self.configs)),\n            \"data_norm_mean\": data_norm_mean,\n            \"data_norm_std\": data_norm_std,\n        }\n        save_config(payload, cfg_path)\n\n        epsilon = 1e-8\n        # Booleans used to track the current state of the training process\n        self.log_latents = False\n        self.pose_only = True\n        self.pretraining = False\n        self.is_in_pose_search_step = False\n        self.use_point_estimates = False\n        self.first_switch_to_point_estimates = True\n        self.first_switch_to_point_estimates_conf = True\n\n        if self.configs.load is not None:\n            if self.start_epoch > self.epochs_pose_search:\n                self.first_switch_to_point_estimates = False\n            self.first_switch_to_point_estimates_conf = False\n\n        self.use_kl_divergence = (\n            not self.configs.zdim == 0\n            and self.configs.variational_het\n            and self.configs.beta_conf >= epsilon\n        )\n        self.use_trans_l1_regularizer = (\n            self.configs.trans_l1_regularizer >= epsilon\n            and not self.configs.use_gt_trans\n            and not self.configs.no_trans\n        )\n        self.use_l2_smoothness_regularizer = (\n            self.configs.l2_smoothness_regularizer >= epsilon\n        )\n\n        self.n_particles_pretrain = (\n            self.configs.n_imgs_pretrain\n            if self.configs.n_imgs_pretrain >= 0\n            else self.n_particles_dataset\n        )\n\n        # Placeholders for predicted latent variables, last input/output batch, losses\n        self.in_dict_last = None\n        self.y_pred_last = None\n\n        self.predicted_rots = np.empty((self.n_tilts_dataset, 3, 3))\n        self.predicted_trans = (\n            np.empty((self.n_tilts_dataset, 2)) if not self.configs.no_trans else None\n        )\n        self.predicted_conf = (\n            np.empty((self.n_particles_dataset, self.configs.zdim))\n            if self.configs.zdim > 0\n            else None\n        )\n\n        self.predicted_logvar = (\n            np.empty((self.n_particles_dataset, self.configs.zdim))\n            if self.configs.zdim > 0 and self.configs.variational_het\n            else None\n        )\n\n        self.mask_particles_seen_at_last_epoch = np.zeros(self.n_particles_dataset)\n        self.mask_tilts_seen_at_last_epoch = np.zeros(self.n_tilts_dataset)\n\n        # Counters used to track the progress of the training process\n        self.epoch = None\n        self.run_times = {phase: [] for phase in self.run_phases}\n        self.current_epoch_particles_count = 0\n        self.total_batch_count = 0\n        self.total_particles_count = 0\n        self.batch_idx = 0\n        self.cur_loss = None\n        self.norm_mean, self.norm_std = self.data.norm\n\n        # Activating Automatic Mixed Precision (AMP) model training through `torch.amp`\n        if self.configs.amp:\n            self.logger.info(\"Using Automatic Mixed Precision training via torch.amp\")\n\n            if self.configs.pose_table_optimizer_type == \"lbfgs\":\n                raise ValueError(\"AMP is not compatible with the lbfgs optimizer!\")\n            if (self.data.D - 1) % 8 != 0:\n                self.logger.warning(\n                    f\"torch.amp mixed precision training is not optimized; \"\n                    f\"image box size {self.data.D-1} is not a multiple of 8!\"\n                )\n            if self.configs.zdim > 0 and self.configs.zdim % 8 != 0:\n                self.logger.warning(\n                    f\"torch.amp mixed precision training is not optimized; \"\n                    f\"{self.configs.zdim=} is not a multiple of 8!\"\n                )\n            if self.configs.batch_size_hps % 8 != 0:\n                self.logger.warning(\n                    f\"torch.amp mixed precision training is not optimized; \"\n                    f\"{self.configs.batch_size_hps=} is not a multiple of 8!\"\n                )\n            if self.configs.batch_size_sgd % 8 != 0:\n                self.logger.warning(\n                    f\"torch.amp mixed precision training is not optimized; \"\n                    f\"{self.configs.batch_size_sgd=} is not a multiple of 8!\"\n                )\n            if self.configs.batch_size_known_poses % 8 != 0:\n                self.logger.warning(\n                    f\"torch.amp mixed precision training is not optimized; \"\n                    f\"{self.configs.batch_size_known_poses=} is not a multiple of 8!\"\n                )\n            if self.configs.hypervolume_dim % 8 != 0:\n                self.logger.warning(\n                    f\"torch.amp mixed precision training is not optimized; \"\n                    f\"{self.configs.hypervolume_dim=} is not a multiple of 8!\"\n                )\n\n            self.scaler = torch.cuda.amp.GradScaler()\n        else:\n            self.scaler = None\n\n    def train(self):\n        self.logger.info(\"--- Training Starts Now ---\")\n        t_0 = dt.now()\n\n        if self.configs.load_poses is not None:\n            self.logger.info(f\"Loading poses from {self.configs.load_poses}\")\n            self.predicted_rots, self.predicted_trans = utils.load_pkl(\n                self.configs.load_poses\n            )\n        else:\n            self.predicted_rots = (\n                np.eye(3).reshape(1, 3, 3).repeat(self.n_tilts_dataset, axis=0)\n            )\n            self.predicted_trans = (\n                np.zeros((self.n_tilts_dataset, 2))\n                if not self.configs.no_trans\n                else None\n            )\n        self.predicted_conf = (\n            np.zeros((self.n_particles_dataset, self.configs.zdim))\n            if self.configs.zdim > 0\n            else None\n        )\n\n        self.total_batch_count = 0\n        self.total_particles_count = 0\n        for epoch in range(self.start_epoch, self.num_epochs + 1):\n            te = dt.now()\n\n            self.epoch = epoch\n            self.mask_particles_seen_at_last_epoch = np.zeros(self.n_particles_dataset)\n            self.mask_tilts_seen_at_last_epoch = np.zeros(self.n_tilts_dataset)\n            self.current_epoch_particles_count = 0\n            self.optimized_modules = [\"hypervolume\"]\n\n            self.pose_only = (\n                self.total_particles_count < self.configs.pose_only_phase\n                or self.configs.zdim == 0\n                or epoch == 0\n            )\n            self.pretraining = self.epoch == 0\n            self.is_in_pose_search_step = 0 < epoch <= self.epochs_pose_search\n            self.use_point_estimates = epoch > self.epochs_pose_search\n\n            n_max_particles = self.n_particles_dataset\n            data_generator = self.data_generator\n\n            # Pre-training\n            if self.pretraining:\n                n_max_particles = self.n_particles_pretrain\n                self.logger.info(f\"Will pretrain on {n_max_particles} particles\")\n\n            # HPS\n            elif self.is_in_pose_search_step:\n                n_max_particles = self.n_particles_dataset\n                self.logger.info(f\"Will use pose search on {n_max_particles} particles\")\n                data_generator = self.data_generator_pose_search\n\n            # SGD\n            elif self.use_point_estimates:\n                if self.first_switch_to_point_estimates:\n                    self.first_switch_to_point_estimates = False\n                    self.logger.info(\"Switched to autodecoding poses\")\n                    self.logger.info(\n                        \"Initializing pose table from \" \"hierarchical pose search\"\n                    )\n                    self.model.pose_table.initialize(\n                        self.predicted_rots, self.predicted_trans\n                    )\n                    self.model.to(self.device)\n\n                self.logger.info(\n                    \"Will use latent optimization on \"\n                    f\"{self.n_particles_dataset} particles\"\n                )\n                data_generator = self.data_generator_latent_optimization\n                self.optimized_modules.append(\"pose_table\")\n\n            # GT poses\n            else:\n                raise RuntimeError(\"GT poses are not supported in this mode\")\n\n            # Z-latent-space conformations\n            if not self.pose_only:\n                if self.configs.use_conf_encoder:\n                    self.optimized_modules.append(\"conf_encoder\")\n\n                else:\n                    if self.first_switch_to_point_estimates_conf:\n                        self.first_switch_to_point_estimates_conf = False\n\n                        if self.configs.initial_conf is not None:\n                            self.logger.info(\n                                \"Initializing conformation table \" \"from given z's\"\n                            )\n                            self.model.conf_table.initialize(\n                                utils.load_pkl(self.configs.initial_conf)\n                            )\n\n                        self.model.to(self.device)\n\n                    self.optimized_modules.append(\"conf_table\")\n\n            will_make_summary = epoch % self.configs.log_heavy_interval == 0\n            will_make_summary |= self.is_in_pose_search_step\n            will_make_summary |= self.pretraining\n            will_make_summary |= epoch == self.num_epochs\n            self.log_latents = will_make_summary\n\n            if will_make_summary:\n                self.logger.info(\"Will make a full summary at the end of this epoch\")\n\n            for key in self.run_times.keys():\n                self.run_times[key] = []\n\n            end_time = time.time()\n            self.cur_loss = 0\n\n            # Inner loop\n            for batch_idx, in_dict in enumerate(data_generator):\n                self.batch_idx = batch_idx\n\n                # with torch.autograd.detect_anomaly():\n                self.train_step(in_dict, end_time=end_time)\n                if self.configs.verbose_time:\n                    torch.cuda.synchronize()\n\n                end_time = time.time()\n\n                if self.current_epoch_particles_count > n_max_particles:\n                    break\n\n            total_loss = self.cur_loss / self.current_epoch_particles_count\n            self.logger.info(\n                f\"# =====> {self.epoch_type()} Epoch: {self.epoch} \"\n                f\"finished in {dt.now() - te}; \"\n                f\"total loss = {format(total_loss, '.6f')}\"\n            )\n\n            # Image and pose summary at the end of each epoch\n            if will_make_summary:\n                self.save_latents()\n                self.save_volume()\n                self.save_model()\n\n            # Update output mask -- epoch-based scaling\n            if hasattr(self.output_mask, \"update_epoch\") and self.use_point_estimates:\n                self.output_mask.update_epoch(self.configs.n_frequencies_per_epoch)\n\n        t_total = dt.now() - t_0\n        self.logger.info(\n            f\"Finished in {t_total} ({t_total / self.num_epochs} per epoch)\"\n        )\n\n    def get_ctfs_at(self, index):\n        batch_size = len(index)\n        ctf_params_local = (\n            self.ctf_params[index] if self.ctf_params is not None else None\n        )\n\n        if ctf_params_local is not None:\n            freqs = self.lattice.freqs2d.unsqueeze(0).expand(\n                batch_size, *self.lattice.freqs2d.shape\n            ) / ctf_params_local[:, 0].view(batch_size, 1, 1)\n\n            ctf_local = ctf.compute_ctf(\n                freqs, *torch.split(ctf_params_local[:, 1:], 1, 1)\n            ).view(batch_size, self.resolution, self.resolution)\n        else:\n            ctf_local = None\n\n        return ctf_local\n\n    def train_step(self, in_dict, end_time):\n        if self.configs.verbose_time:\n            torch.cuda.synchronize()\n            self.run_times[\"dataloading\"].append(time.time() - end_time)\n\n        # Update output mask -- image-based scaling\n        if hasattr(self.output_mask, \"update\") and self.is_in_pose_search_step:\n            self.output_mask.update(self.total_particles_count)\n\n        if self.is_in_pose_search_step:\n            self.model.ps_params[\"l_min\"] = self.configs.l_start\n\n            if self.configs.output_mask == \"circ\":\n                self.model.ps_params[\"l_max\"] = self.configs.l_end\n            else:\n                self.model.ps_params[\"l_max\"] = min(\n                    self.output_mask.current_radius, self.configs.l_end\n                )\n\n        y_gt = in_dict[\"y\"]\n        ind = in_dict[\"index\"]\n        in_dict[\"tilt_index\"] = in_dict[\"index\"]\n        ind_tilt = in_dict[\"tilt_index\"]\n        self.total_batch_count += 1\n        batch_size = len(y_gt)\n        self.total_particles_count += batch_size\n        self.current_epoch_particles_count += batch_size\n\n        # Move to GPU\n        if self.configs.verbose_time:\n            torch.cuda.synchronize()\n        start_time_gpu = time.time()\n\n        for key in in_dict.keys():\n            if in_dict[key] is not None:\n                in_dict[key] = in_dict[key].to(self.device)\n\n        if self.configs.verbose_time:\n            torch.cuda.synchronize()\n            self.run_times[\"to_gpu\"].append(time.time() - start_time_gpu)\n\n        # Zero grad\n        for key in self.optimized_modules:\n            self.optimizers[key].zero_grad()\n\n        # Forward pass\n        if self.scaler is not None and not self.is_in_pose_search_step:\n            amp_mode = torch.cuda.amp.autocast()\n        else:\n            amp_mode = contextlib.nullcontext()\n\n        with amp_mode:\n            latent_variables_dict, y_pred, y_gt_processed = self.forward_pass(in_dict)\n\n            if self.n_prcs > 1:\n                self.model.module.is_in_pose_search_step = False\n            else:\n                self.model.is_in_pose_search_step = False\n\n            # Loss\n            if self.configs.verbose_time:\n                torch.cuda.synchronize()\n            start_time_loss = time.time()\n            total_loss, all_losses = self.loss(\n                y_pred, y_gt_processed, latent_variables_dict\n            )\n            if self.configs.verbose_time:\n                torch.cuda.synchronize()\n                self.run_times[\"loss\"].append(time.time() - start_time_loss)\n\n        # Backward pass\n        if self.configs.verbose_time:\n            torch.cuda.synchronize()\n        start_time_backward = time.time()\n        if self.scaler is not None:\n            self.scaler.scale(total_loss).backward()\n        else:\n            total_loss.backward()\n        self.cur_loss += total_loss.item() * len(ind)\n\n        for key in self.optimized_modules:\n            if self.optimizer_types[key] == \"adam\":\n                if self.scaler is not None:\n                    self.scaler.step(self.optimizers[key])\n                else:\n                    self.optimizers[key].step()\n\n            elif self.optimizer_types[key] == \"lbfgs\":\n\n                def closure():\n                    self.optimizers[key].zero_grad()\n                    (\n                        _latent_variables_dict,\n                        _y_pred,\n                        _y_gt_processed,\n                    ) = self.forward_pass(in_dict)\n                    _loss, _ = self.loss(\n                        _y_pred, _y_gt_processed, _latent_variables_dict\n                    )\n                    _loss.backward()\n                    return _loss.item()\n\n                self.optimizers[key].step(closure)\n\n            else:\n                raise NotImplementedError\n\n        if self.scaler is not None:\n            self.scaler.update()\n\n        if self.configs.verbose_time:\n            torch.cuda.synchronize()\n\n            self.run_times[\"backward\"].append(time.time() - start_time_backward)\n\n        # Detach from GPU\n        if self.log_latents:\n            self.in_dict_last = in_dict\n            self.y_pred_last = y_pred\n\n            if self.configs.verbose_time:\n                torch.cuda.synchronize()\n\n            start_time_cpu = time.time()\n            rot_pred, trans_pred, conf_pred, logvar_pred = self.detach_latent_variables(\n                latent_variables_dict\n            )\n\n            if self.configs.verbose_time:\n                torch.cuda.synchronize()\n                self.run_times[\"to_cpu\"].append(time.time() - start_time_cpu)\n\n            # Log\n            if self.use_cuda:\n                ind = ind.cpu()\n                ind_tilt = ind_tilt.cpu()\n\n            self.mask_particles_seen_at_last_epoch[ind] = 1\n            self.mask_tilts_seen_at_last_epoch[ind_tilt] = 1\n            self.predicted_rots[ind_tilt] = rot_pred.reshape(-1, 3, 3)\n\n            if not self.configs.no_trans:\n                self.predicted_trans[ind_tilt] = trans_pred.reshape(-1, 2)\n\n            if self.configs.zdim > 0:\n                self.predicted_conf[ind] = conf_pred\n\n                if self.configs.variational_het:\n                    self.predicted_logvar[ind] = logvar_pred\n\n        else:\n            self.run_times[\"to_cpu\"].append(0.0)\n\n        # Scalar summary\n        if self.total_particles_count % self.configs.log_interval < batch_size:\n            self.make_light_summary(all_losses)\n\n    def detach_latent_variables(self, latent_variables_dict):\n        rot_pred = latent_variables_dict[\"R\"].detach().cpu().numpy()\n        trans_pred = (\n            latent_variables_dict[\"t\"].detach().cpu().numpy()\n            if not self.configs.no_trans\n            else None\n        )\n\n        conf_pred = (\n            latent_variables_dict[\"z\"].detach().cpu().numpy()\n            if self.configs.zdim > 0 and \"z\" in latent_variables_dict\n            else None\n        )\n\n        logvar_pred = (\n            latent_variables_dict[\"z_logvar\"].detach().cpu().numpy()\n            if self.configs.zdim > 0 and \"z_logvar\" in latent_variables_dict\n            else None\n        )\n\n        return rot_pred, trans_pred, conf_pred, logvar_pred\n\n    def forward_pass(self, in_dict):\n        if self.configs.verbose_time:\n            torch.cuda.synchronize()\n\n        start_time_ctf = time.time()\n        ctf_local = self.get_ctfs_at(in_dict[\"tilt_index\"])\n\n        if self.configs.verbose_time:\n            torch.cuda.synchronize()\n            self.run_times[\"ctf\"].append(time.time() - start_time_ctf)\n\n        # Forward pass\n        if \"hypervolume\" in self.optimized_modules:\n            self.model.hypervolume.train()\n        else:\n            self.model.hypervolume.eval()\n\n        if hasattr(self.model, \"conf_cnn\"):\n            if hasattr(self.model, \"conf_regressor\"):\n                if \"conf_encoder\" in self.optimized_modules:\n                    self.model.conf_cnn.train()\n                    self.model.conf_regressor.train()\n                else:\n                    self.model.conf_cnn.eval()\n                    self.model.conf_regressor.eval()\n\n        if hasattr(self.model, \"pose_table\"):\n            if \"pose_table\" in self.optimized_modules:\n                self.model.pose_table.train()\n            else:\n                self.model.pose_table.eval()\n\n        if hasattr(self.model, \"conf_table\"):\n            if \"conf_table\" in self.optimized_modules:\n                self.model.conf_table.train()\n            else:\n                self.model.conf_table.eval()\n\n        in_dict[\"ctf\"] = ctf_local\n        if self.n_prcs > 1:\n            self.model.module.pose_only = self.pose_only\n            self.model.module.use_point_estimates = self.use_point_estimates\n            self.model.module.pretrain = self.pretraining\n            self.model.module.is_in_pose_search_step = self.is_in_pose_search_step\n            self.model.module.use_point_estimates_conf = (\n                not self.configs.use_conf_encoder\n            )\n\n        else:\n            self.model.pose_only = self.pose_only\n            self.model.use_point_estimates = self.use_point_estimates\n            self.model.pretrain = self.pretraining\n            self.model.is_in_pose_search_step = self.is_in_pose_search_step\n            self.model.use_point_estimates_conf = not self.configs.use_conf_encoder\n\n        out_dict = self.model(in_dict)\n\n        self.run_times[\"encoder\"].append(\n            torch.mean(out_dict[\"time_encoder\"].cpu())\n            if self.configs.verbose_time\n            else 0.0\n        )\n        self.run_times[\"decoder\"].append(\n            torch.mean(out_dict[\"time_decoder\"].cpu())\n            if self.configs.verbose_time\n            else 0.0\n        )\n        self.run_times[\"decoder_coords\"].append(\n            torch.mean(out_dict[\"time_decoder_coords\"].cpu())\n            if self.configs.verbose_time\n            else 0.0\n        )\n        self.run_times[\"decoder_query\"].append(\n            torch.mean(out_dict[\"time_decoder_query\"].cpu())\n            if self.configs.verbose_time\n            else 0.0\n        )\n\n        latent_variables_dict = out_dict\n        y_pred = out_dict[\"y_pred\"]\n        y_gt_processed = out_dict[\"y_gt_processed\"]\n\n        return latent_variables_dict, y_pred, y_gt_processed\n\n    def loss(self, y_pred, y_gt, latent_variables_dict):\n        \"\"\"\n        y_pred: [batch_size(, n_tilts), n_pts]\n        y_gt: [batch_size(, n_tilts), n_pts]\n        \"\"\"\n        all_losses = {}\n\n        # Data loss\n        data_loss = F.mse_loss(y_pred, y_gt)\n        all_losses[\"Data Loss\"] = data_loss.item()\n        total_loss = data_loss\n\n        # KL divergence\n        if self.use_kl_divergence:\n            kld_conf = kl_divergence_conf(latent_variables_dict)\n            total_loss += self.configs.beta_conf * kld_conf / self.resolution**2\n            all_losses[\"KL Div. Conf.\"] = kld_conf.item()\n\n        # L1 regularization for translations\n        if self.use_trans_l1_regularizer and self.use_point_estimates:\n            trans_l1_loss = l1_regularizer(latent_variables_dict[\"t\"])\n            total_loss += self.configs.trans_l1_regularizer * trans_l1_loss\n            all_losses[\"L1 Reg. Trans.\"] = trans_l1_loss.item()\n\n        # L2 smoothness prior\n        if self.use_l2_smoothness_regularizer:\n            smoothness_loss = l2_frequency_bias(\n                y_pred,\n                self.lattice.freqs2d,\n                self.output_mask.binary_mask,\n                self.resolution,\n            )\n            total_loss += self.configs.l2_smoothness_regularizer * smoothness_loss\n            all_losses[\"L2 Smoothness Loss\"] = smoothness_loss.item()\n\n        return total_loss, all_losses\n\n    def make_light_summary(self, all_losses: dict[str, float]) -> None:\n        \"\"\"Creates a log describing progress within batches of a training epoch.\"\"\"\n        self.logger.info(\n            f\"# [Train Epoch: {self.epoch}/{self.num_epochs}] \"\n            f\"[{self.current_epoch_particles_count}\"\n            f\"/{self.n_particles_dataset} particles]\"\n        )\n\n        if hasattr(self.output_mask, \"current_radius\"):\n            all_losses[\"Mask Radius\"] = self.output_mask.current_radius\n\n        if self.model.trans_search_factor is not None:\n            all_losses[\"Trans. Search Factor\"] = self.model.trans_search_factor\n\n        if self.configs.verbose_time:\n            for key in self.run_times.keys():\n                self.logger.info(\n                    f\"{key} time: {np.mean(np.array(self.run_times[key]))}\"\n                )\n\n    def save_latents(self) -> None:\n        \"\"\"Write model's latent variables to file.\"\"\"\n        out_pose = os.path.join(self.outdir, f\"pose.{self.epoch}.pkl\")\n\n        if self.configs.no_trans:\n            with open(out_pose, \"wb\") as f:\n                pickle.dump(self.predicted_rots, f)\n        else:\n            with open(out_pose, \"wb\") as f:\n                pickle.dump((self.predicted_rots, self.predicted_trans), f)\n\n        if self.configs.zdim > 0:\n            out_conf = os.path.join(self.outdir, f\"z.{self.epoch}.pkl\")\n            with open(out_conf, \"wb\") as f:\n                pickle.dump(self.predicted_conf, f)\n\n    def save_volume(self) -> None:\n        \"\"\"Write reconstructed volume to file.\"\"\"\n        out_mrc = os.path.join(self.outdir, f\"reconstruct.{self.epoch}.mrc\")\n\n        self.model.hypervolume.eval()\n        if hasattr(self.model, \"conf_cnn\"):\n            if hasattr(self.model, \"conf_regressor\"):\n                self.model.conf_cnn.eval()\n                self.model.conf_regressor.eval()\n\n        if hasattr(self.model, \"pose_table\"):\n            self.model.pose_table.eval()\n        if hasattr(self.model, \"conf_table\"):\n            self.model.conf_table.eval()\n\n        # For heterogeneous models reconstruct the volume at the latent coordinates\n        # of the image whose embedding is closest to the mean of all embeddings\n        if self.configs.zdim > 0:\n            mean_z = np.mean(self.predicted_conf, axis=0)\n            distances = np.linalg.norm(self.predicted_conf - mean_z, axis=1)\n            closest_idx = np.argmin(distances)\n            zval = self.predicted_conf[closest_idx].reshape(-1)\n        else:\n            zval = None\n\n        vol = self.model.eval_volume(self.data.norm, zval=zval)\n        write_mrc(out_mrc, vol.cpu().numpy().astype(np.float32), Apix=self.apix)\n\n    def save_model(self) -> None:\n        \"\"\"Write current PyTorch model state to file.\"\"\"\n        out_weights = os.path.join(self.outdir, f\"weights.{self.epoch}.pkl\")\n\n        optimizers_state_dict = {}\n        for key in self.optimizers.keys():\n            optimizers_state_dict[key] = self.optimizers[key].state_dict()\n\n        saved_objects = {\n            \"epoch\": self.epoch,\n            \"model_state_dict\": (\n                self.model.module.state_dict()\n                if self.n_prcs > 1\n                else self.model.state_dict()\n            ),\n            \"hypervolume_state_dict\": (\n                self.model.module.hypervolume.state_dict()\n                if self.n_prcs > 1\n                else self.model.hypervolume.state_dict()\n            ),\n            \"hypervolume_params\": self.model.hypervolume.get_building_params(),\n            \"optimizers_state_dict\": optimizers_state_dict,\n        }\n\n        if hasattr(self.output_mask, \"current_radius\"):\n            saved_objects[\"output_mask_radius\"] = self.output_mask.current_radius\n\n        torch.save(saved_objects, out_weights)\n\n    def epoch_type(self) -> str:\n        \"\"\"Returns a label for the type of epoch currently being run.\"\"\"\n        if self.pretraining:\n            return \"Pretrain\"\n        elif self.is_in_pose_search_step:\n            return \"HPS\"\n        else:\n            return \"SGD\"\n\n\ndef main(args: argparse.Namespace) -> None:\n    # Build configs dict from args similar to TrainingConfigurations\n    cfg = dict(\n        particles=args.particles,\n        ctf=args.ctf,\n        datadir=args.datadir,\n        ind=args.ind,\n        relion31=args.relion31,\n        invert_data=args.invert_data,\n        load=args.load,\n        load_poses=args.load_poses,\n        lazy=args.lazy,\n        max_threads=args.max_threads,\n        log_interval=args.log_interval,\n        log_heavy_interval=args.checkpoint,\n        verbose_time=args.verbose_time,\n        shuffle=args.shuffle,\n        num_workers=args.num_workers,\n        shuffler_size=args.shuffler_size,\n        multigpu=args.multigpu,\n        amp=args.amp,\n        batch_size_known_poses=args.batch_size_known_poses,\n        batch_size_hps=args.batch_size_hps,\n        batch_size_sgd=args.batch_size_sgd,\n        hypervolume_optimizer_type=args.hypervolume_optimizer_type,\n        pose_table_optimizer_type=args.pose_table_optimizer_type,\n        conf_table_optimizer_type=args.conf_table_optimizer_type,\n        conf_encoder_optimizer_type=args.conf_encoder_optimizer_type,\n        lr=args.lr,\n        lr_pose_table=args.lr_pose_table,\n        lr_conf_table=args.lr_conf_table,\n        lr_conf_encoder=args.lr_conf_encoder,\n        wd=args.wd,\n        n_imgs_pose_search=args.n_imgs_pose_search,\n        num_epochs=args.num_epochs,\n        epochs_sgd=args.epochs_sgd,\n        epochs_pose_search=args.epochs_pose_search,\n        pose_only_phase=args.pose_only_phase,\n        output_mask=args.output_mask,\n        add_one_frequency_every=args.add_one_frequency_every,\n        n_frequencies_per_epoch=args.n_frequencies_per_epoch,\n        max_freq=args.max_freq,\n        window_radius_gt_real=args.window_radius_gt_real,\n        beta_conf=args.beta_conf,\n        trans_l1_regularizer=args.trans_l1_regularizer,\n        l2_smoothness_regularizer=args.l2_smoothness_regularizer,\n        variational_het=args.variational_het,\n        zdim=args.zdim,\n        std_z_init=args.std_z_init,\n        use_conf_encoder=args.use_conf_encoder,\n        depth_cnn=args.depth_cnn,\n        channels_cnn=args.channels_cnn,\n        kernel_size_cnn=args.kernel_size_cnn,\n        resolution_encoder=args.resolution_encoder,\n        explicit_volume=args.explicit_volume,\n        hypervolume_layers=args.layers,\n        hypervolume_dim=args.dim,\n        pe_type=args.pe_type,\n        pe_dim=args.pe_dim,\n        feat_sigma=args.feat_sigma,\n        hypervolume_domain=args.hypervolume_domain,\n        pe_type_conf=args.pe_type_conf,\n        n_imgs_pretrain=args.n_imgs_pretrain,\n        l_start=args.l_start,\n        l_end=args.l_end,\n        n_iter=args.niter,\n        t_extent=args.t_extent,\n        t_n_grid=args.t_ngrid,\n        t_x_shift=args.t_xshift,\n        t_y_shift=args.t_yshift,\n        no_trans_search_at_pose_search=args.no_trans_search_at_pose_search,\n        n_kept_poses=args.nkeptposes,\n        base_healpy=args.base_healpy,\n        no_trans=args.no_trans,\n        seed=args.seed,\n        norm=args.norm,\n        initial_conf=args.initial_conf,\n    )\n\n    if cfg[\"load\"] is not None:\n        if cfg[\"load\"].strip().lower() == \"latest\":\n            weights_pkl, pose_pkl = utils.get_latest_checkpoint(args.outdir)\n            cfg[\"load\"] = weights_pkl\n        elif not os.path.exists(cfg[\"load\"]):\n            raise ValueError(\n                f\"Invalid load argument which must be a path to \"\n                f\"a .pkl file or `latest`: {cfg['load']}\"\n            )\n        if cfg[\"load_poses\"] is not None:\n            if not os.path.exists(cfg[\"load_poses\"]):\n                raise ValueError(\n                    f\"Invalid load_poses argument which must be a path to \"\n                    f\"a .pkl file or `latest`: {cfg['load_poses']}\"\n                )\n\n    trainer = ModelTrainer(args.outdir, cfg)\n    trainer.train()\n\n    if args.do_analysis:\n        anlz_cfgs = {\n            \"workdir\": args.outdir,\n            \"epoch\": trainer.epoch,\n            \"invert\": False,\n            \"device\": trainer.device,\n            \"skip_vol\": False,\n            \"skip_umap\": False,\n            \"pc\": 2,\n            \"n_per_pc\": 10,\n            \"ksample\": 20,\n            \"apix\": trainer.apix or 1.0,\n            \"flip\": False,\n            \"downsample\": None,\n            \"vol_start_index\": 1,\n        }\n        cfg_file = os.path.join(args.outdir, \"config.yaml\")\n        analyzer = ModelAnalyzer(args.outdir, anlz_cfgs, utils.load_yaml(cfg_file))\n        analyzer.analyze()\n"
  },
  {
    "path": "cryodrgn/commands/abinit_het_old.py",
    "content": "\"\"\"Train a heterogeneous NN reconstruction model with hierarchical pose optimization.\n\nExample usage\n-------------\n# The default is to train for thirty epochs; here we train for fifty instead\n$ cryodrgn abinit_het particles.mrcs -o cryodrgn-outs/003_abinit_het --zdim 4 \\\n                                     --ctf ctf.pkl -n 50\n\n# Using .star particle input requires datadir argument pointing to image stacks\n$ cryodrgn abinit_het particles.star --datadir path_to_images/ \\\n                                     -o cryodrgn-outs/004_abinit_het.10 --zdim 10 \\\n                                     --ctf ctf.pkl -n 50\n\n\"\"\"\nimport argparse\nimport os\nimport pickle\nimport sys\nimport contextlib\nimport logging\nfrom datetime import datetime as dt\nimport numpy as np\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F\nfrom torch.nn.parallel import DataParallel\nfrom typing import Union\n\nfrom cryodrgn.commands.analyze import main as analyze_main, add_args as add_analyze_args\nfrom cryodrgn import ctf, dataset, lie_tools, utils\nfrom cryodrgn.beta_schedule import LinearSchedule, get_beta_schedule\nimport cryodrgn.config\nfrom cryodrgn.lattice import Lattice\nfrom cryodrgn.losses import EquivarianceLoss\nfrom cryodrgn.models import HetOnlyVAE, unparallelize\nfrom cryodrgn.pose_search import PoseSearch\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\n        \"particles\",\n        type=os.path.abspath,\n        help=\"Input particles (.mrcs, .star, .cs, or .txt)\",\n    )\n    parser.add_argument(\n        \"-o\",\n        \"--outdir\",\n        type=os.path.abspath,\n        required=True,\n        help=\"Output directory to save model\",\n    )\n    parser.add_argument(\n        \"--zdim\", type=int, required=True, help=\"Dimension of latent variable\"\n    )\n    parser.add_argument(\n        \"--ctf\", metavar=\"pkl\", type=os.path.abspath, help=\"CTF parameters (.pkl)\"\n    )\n    parser.add_argument(\"--load\", help=\"Initialize training from a checkpoint\")\n    parser.add_argument(\"--load-poses\", help=\"Initialize training from a checkpoint\")\n    parser.add_argument(\n        \"--no-analysis\",\n        dest=\"do_analysis\",\n        action=\"store_false\",\n        help=\"Do not automatically run cryodrgn analyze on the final training epoch\",\n    )\n    parser.add_argument(\n        \"--checkpoint\",\n        type=int,\n        default=1,\n        help=\"Checkpointing interval in N_EPOCHS (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--log-interval\",\n        type=int,\n        default=1000,\n        help=\"Logging interval in N_IMGS (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"-v\", \"--verbose\", action=\"store_true\", help=\"Increase verbosity\"\n    )\n    parser.add_argument(\n        \"--seed\", type=int, default=np.random.randint(0, 100000), help=\"Random seed\"\n    )\n    parser.add_argument(\n        \"--shuffle-seed\",\n        type=int,\n        default=None,\n        help=\"Random seed for data shuffling\",\n    )\n\n    group = parser.add_argument_group(\"Dataset loading\")\n    group.add_argument(\n        \"--ind\",\n        type=os.path.abspath,\n        metavar=\"PKL\",\n        help=\"Filter particle stack by these indices\",\n    )\n    group.add_argument(\n        \"--uninvert-data\",\n        dest=\"invert_data\",\n        action=\"store_false\",\n        help=\"Do not invert data sign\",\n    )\n    group.add_argument(\n        \"--no-window\",\n        dest=\"window\",\n        action=\"store_false\",\n        help=\"Turn off real space windowing of dataset\",\n    )\n    group.add_argument(\n        \"--window-r\",\n        type=float,\n        default=0.85,\n        help=\"Windowing radius (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--datadir\",\n        type=os.path.abspath,\n        help=\"Path prefix to particle stack if loading relative paths from a .star or .cs file\",\n    )\n    group.add_argument(\n        \"--lazy\",\n        action=\"store_true\",\n        help=\"Lazy loading if full dataset is too large to fit in memory\",\n    )\n    group.add_argument(\n        \"--shuffler-size\",\n        type=int,\n        default=0,\n        help=\"If non-zero, will use a data shuffler for faster lazy data loading.\",\n    )\n    group.add_argument(\n        \"--max-threads\",\n        type=int,\n        default=16,\n        help=\"Maximum number of CPU cores for data loading (default: %(default)s)\",\n    )\n\n    group = parser.add_argument_group(\"Tilt series\")\n    group.add_argument(\"--tilt\", help=\"Particle stack file (.mrcs)\")\n    group.add_argument(\n        \"--tilt-deg\",\n        type=float,\n        default=45,\n        help=\"X-axis tilt offset in degrees (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--enc-only\",\n        action=\"store_true\",\n        help=\"Use the tilt pair only in VAE and not in BNB search\",\n    )\n\n    group = parser.add_argument_group(\"Training parameters\")\n    group.add_argument(\n        \"-n\",\n        \"--num-epochs\",\n        type=int,\n        default=30,\n        help=\"Number of training epochs (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"-b\",\n        \"--batch-size\",\n        type=int,\n        default=16,\n        help=\"Minibatch size (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--wd\",\n        type=float,\n        default=0,\n        help=\"Weight decay in Adam optimizer (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--lr\",\n        type=float,\n        default=1e-4,\n        help=\"Learning rate in Adam optimizer (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--beta\",\n        default=None,\n        help=\"Choice of beta schedule or a constant for KLD weight (default: 1/zdim)\",\n    )\n    group.add_argument(\n        \"--beta-control\",\n        type=float,\n        help=\"KL-Controlled VAE gamma. Beta is KL target\",\n    )\n    group.add_argument(\n        \"--equivariance\",\n        type=float,\n        help=\"Strength of equivariance loss\",\n    )\n    group.add_argument(\n        \"--eq-start-it\",\n        type=int,\n        default=100000,\n        help=\"It at which equivariance turned on (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--eq-end-it\",\n        type=int,\n        default=200000,\n        help=\"It at which equivariance max (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--norm\",\n        type=float,\n        nargs=2,\n        default=None,\n        help=\"Data normalization as shift, 1/scale (default: mean, std of dataset)\",\n    )\n    group.add_argument(\n        \"--l-ramp-epochs\",\n        type=int,\n        default=0,\n        help=\"Number of epochs to ramp up to --l-end (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--l-ramp-model\",\n        type=int,\n        default=0,\n        help=\"If 1, then during ramp only train the model up to l-max (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--reset-model-every\", type=int, help=\"If set, reset the model every N epochs\"\n    )\n    group.add_argument(\n        \"--reset-optim-every\",\n        type=int,\n        help=\"If set, reset the optimizer every N epochs\",\n    )\n    group.add_argument(\n        \"--reset-optim-after-pretrain\",\n        type=int,\n        help=\"If set, reset the optimizer every N epochs\",\n    )\n    group.add_argument(\n        \"--no-amp\",\n        action=\"store_false\",\n        dest=\"amp\",\n        help=\"Do not use mixed-precision training for accelerating training\",\n    )\n    group.add_argument(\n        \"--multigpu\",\n        action=\"store_true\",\n        help=\"Parallelize training across all detected GPUs\",\n    )\n\n    group = parser.add_argument_group(\"Pose Search parameters\")\n    group.add_argument(\n        \"--l-start\",\n        type=int,\n        default=12,\n        help=\"Starting L radius (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--l-end\", type=int, default=32, help=\"End L radius (default: %(default)s)\"\n    )\n    group.add_argument(\n        \"--niter\",\n        type=int,\n        default=4,\n        help=\"Number of iterations of grid subdivision (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--t-extent\",\n        type=float,\n        default=10,\n        help=\"+/- pixels to search over translations (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--t-ngrid\",\n        type=float,\n        default=7,\n        help=\"Initial grid size for translations (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--t-xshift\",\n        type=float,\n        default=0,\n        help=\"X-axis translation shift (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--t-yshift\",\n        type=float,\n        default=0,\n        help=\"Y-axis translation shift (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pretrain\",\n        type=int,\n        default=10000,\n        help=\"Number of initial iterations with random poses (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--ps-freq\",\n        type=int,\n        default=5,\n        help=\"Frequency of pose inference (default: every %(default)s epochs)\",\n    )\n    group.add_argument(\n        \"--nkeptposes\",\n        type=int,\n        default=8,\n        help=\"Number of poses to keep at each refinement interation during branch and bound (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--base-healpy\",\n        type=int,\n        default=2,\n        help=\"Base healpy grid for pose search. Higher means exponentially higher resolution (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pose-model-update-freq\",\n        type=int,\n        help=\"If set, only update the model used for pose search every N examples\",\n    )\n\n    group = parser.add_argument_group(\"Encoder Network\")\n    group.add_argument(\n        \"--enc-layers\",\n        dest=\"qlayers\",\n        type=int,\n        default=3,\n        help=\"Number of hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--enc-dim\",\n        dest=\"qdim\",\n        type=int,\n        default=256,\n        help=\"Number of nodes in hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--encode-mode\",\n        default=\"resid\",\n        choices=(\"conv\", \"resid\", \"mlp\", \"tilt\"),\n        help=\"Type of encoder network (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--enc-mask\",\n        type=int,\n        help=\"Circular mask of image for encoder (default: D/2; -1 for no mask)\",\n    )\n    group.add_argument(\n        \"--use-real\",\n        action=\"store_true\",\n        help=\"Use real space image for encoder (for convolutional encoder)\",\n    )\n\n    group = parser.add_argument_group(\"Decoder Network\")\n    group.add_argument(\n        \"--dec-layers\",\n        dest=\"players\",\n        type=int,\n        default=3,\n        help=\"Number of hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--dec-dim\",\n        dest=\"pdim\",\n        type=int,\n        default=256,\n        help=\"Number of nodes in hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pe-type\",\n        choices=(\n            \"geom_ft\",\n            \"geom_full\",\n            \"geom_lowf\",\n            \"geom_nohighf\",\n            \"linear_lowf\",\n            \"gaussian\",\n            \"none\",\n        ),\n        default=\"gaussian\",\n        help=\"Type of positional encoding (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--feat-sigma\",\n        type=float,\n        default=0.5,\n        help=\"Scale for random Gaussian features (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pe-dim\",\n        type=int,\n        help=\"Num frequencies in positional encoding (default: image D/2)\",\n    )\n    group.add_argument(\n        \"--domain\",\n        choices=(\"hartley\", \"fourier\"),\n        default=\"hartley\",\n        help=\"Volume decoder representation (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--activation\",\n        choices=(\"relu\", \"leaky_relu\"),\n        default=\"relu\",\n        help=\"Activation (default: %(default)s)\",\n    )\n\n\ndef make_model(args, lattice, enc_mask, in_dim) -> HetOnlyVAE:\n    return HetOnlyVAE(\n        lattice,\n        args.qlayers,\n        args.qdim,\n        args.players,\n        args.pdim,\n        in_dim,\n        args.zdim,\n        encode_mode=args.encode_mode,\n        enc_mask=enc_mask,\n        enc_type=args.pe_type,\n        enc_dim=args.pe_dim,\n        domain=args.domain,\n        activation={\"relu\": nn.ReLU, \"leaky_relu\": nn.LeakyReLU}[args.activation],\n        feat_sigma=args.feat_sigma,\n    )\n\n\ndef pretrain(model, lattice, optim, minibatch, tilt, zdim):\n    y, yt = minibatch\n    use_tilt = yt is not None\n    B = y.size(0)\n\n    model.train()\n    optim.zero_grad()\n\n    rot = lie_tools.random_rotmat(B, device=y.device)\n    z = torch.randn((B, zdim), device=y.device)\n\n    # reconstruct circle of pixels instead of whole image\n    mask = lattice.get_circular_mask(lattice.D // 2)\n\n    def gen_slice(R):\n        _model = unparallelize(model)\n        assert isinstance(_model, HetOnlyVAE)\n        return _model.decode(lattice.coords[mask] @ R, z).view(B, -1)\n\n    y = y.view(B, -1)[:, mask]\n    if use_tilt:\n        yt = yt.view(B, -1)[:, mask]\n        gen_loss = 0.5 * F.mse_loss(gen_slice(rot), y) + 0.5 * F.mse_loss(\n            gen_slice(tilt @ rot), yt\n        )\n    else:\n        gen_loss = F.mse_loss(gen_slice(rot), y)\n\n    gen_loss.backward()\n    optim.step()\n    return gen_loss.item()\n\n\ndef train(\n    model: Union[DataParallel, HetOnlyVAE],\n    lattice,\n    ps,\n    optim,\n    L,\n    minibatch,\n    beta,\n    beta_control=None,\n    equivariance=None,\n    enc_only=False,\n    poses=None,\n    ctf_params=None,\n    use_amp=False,\n    scaler=None,\n):\n    y, yt = minibatch\n    use_tilt = yt is not None\n    use_ctf = ctf_params is not None\n    B = y.size(0)\n    D = lattice.D\n\n    ctf_i = None\n    if use_ctf:\n        freqs = lattice.freqs2d.unsqueeze(0).expand(\n            B, *lattice.freqs2d.shape\n        ) / ctf_params[:, 0].view(B, 1, 1)\n        ctf_i = ctf.compute_ctf(freqs, *torch.split(ctf_params[:, 1:], 1, 1)).view(\n            B, D, D\n        )\n\n    # TODO: Center image?\n    # We do this in pose-supervised train_vae\n\n    if scaler is not None:\n        amp_mode = torch.cuda.amp.autocast()\n    else:\n        amp_mode = contextlib.nullcontext()\n\n    with amp_mode:\n        # VAE inference of z\n        model.train()\n        optim.zero_grad()\n        input_ = (y, yt) if use_tilt else (y,)\n        if ctf_i is not None:\n            input_ = (x * ctf_i.sign() for x in input_)  # phase flip by the ctf\n\n        _model = unparallelize(model)\n        assert isinstance(_model, HetOnlyVAE)\n        z_mu, z_logvar = _model.encode(*input_)\n        z = _model.reparameterize(z_mu, z_logvar)\n\n        lamb = eq_loss = None\n        if equivariance is not None:\n            lamb, equivariance_loss = equivariance\n            eq_loss = equivariance_loss(y, z_mu)\n\n        # pose inference\n        if poses is not None:  # use provided poses\n            rot = poses[0]\n            trans = poses[1]\n        else:  # pose search\n            model.eval()\n            with torch.no_grad():\n                rot, trans, _base_pose = ps.opt_theta_trans(\n                    y,\n                    z=z,\n                    images_tilt=None if enc_only else yt,\n                    ctf_i=ctf_i,\n                )\n            model.train()\n\n        # reconstruct circle of pixels instead of whole image\n        mask = lattice.get_circular_mask(L)\n\n        def gen_slice(R):\n            slice_ = model(lattice.coords[mask] @ R, z).view(B, -1)\n            if ctf_i is not None:\n                slice_ *= ctf_i.view(B, -1)[:, mask]\n            return slice_\n\n        def translate(img):\n            img = lattice.translate_ht(img, trans.unsqueeze(1), mask)\n            return img.view(B, -1)\n\n        y = y.view(B, -1)[:, mask]\n        if use_tilt:\n            yt = yt.view(B, -1)[:, mask]\n        y = translate(y)\n        if use_tilt:\n            yt = translate(yt)\n\n        if use_tilt:\n            gen_loss = 0.5 * F.mse_loss(gen_slice(rot), y) + 0.5 * F.mse_loss(\n                gen_slice(bnb.tilt @ rot), yt  # type: ignore  # noqa: F821\n            )\n        else:\n            gen_loss = F.mse_loss(gen_slice(rot), y)\n\n        # latent loss\n        kld = torch.mean(\n            -0.5 * torch.sum(1 + z_logvar - z_mu.pow(2) - z_logvar.exp(), dim=1), dim=0\n        )\n        if torch.isnan(kld):\n            logger.info(z_mu[0])\n            logger.info(z_logvar[0])\n            raise RuntimeError(\"KLD is nan\")\n\n        if beta_control is None:\n            loss = gen_loss + beta * kld / mask.sum().float()\n        else:\n            loss = gen_loss + beta_control * (beta - kld) ** 2 / mask.sum().float()\n\n        if loss is not None and eq_loss is not None:\n            loss += lamb * eq_loss\n\n    if use_amp and scaler is not None:\n        scaler.scale(loss).backward()\n        scaler.step(optim)\n        scaler.update()\n    else:\n        loss.backward()\n        optim.step()\n\n    save_pose = [rot.detach().cpu().numpy()]\n    save_pose.append(trans.detach().cpu().numpy())\n\n    return (\n        gen_loss.item(),\n        kld.item(),\n        loss.item(),\n        eq_loss.item() if eq_loss else None,\n        save_pose,\n    )\n\n\ndef eval_z(\n    model,\n    lattice,\n    data,\n    batch_size,\n    device,\n    use_tilt=False,\n    ctf_params=None,\n    shuffler_size=0,\n    seed=None,\n):\n    assert not model.training\n\n    z_mu_all, z_logvar_all = list(), list()\n    data_generator = dataset.make_dataloader(\n        data,\n        batch_size=batch_size,\n        shuffler_size=shuffler_size,\n        shuffle=False,\n        seed=seed,\n    )\n\n    for minibatch in data_generator:\n        ind = minibatch[\"index\"]\n        y = minibatch[\"y\"].to(device)\n        yt = None\n        if use_tilt:\n            yt = minibatch[\"tilt\"].to(device)\n        B = len(ind)\n        D = lattice.D\n        c = None\n        if ctf_params is not None:\n            freqs = lattice.freqs2d.unsqueeze(0).expand(\n                B, *lattice.freqs2d.shape\n            ) / ctf_params[ind, 0].view(B, 1, 1)\n            c = ctf.compute_ctf(freqs, *torch.split(ctf_params[ind, 1:], 1, 1)).view(\n                B, D, D\n            )\n        # if trans is not None:\n        #    y = lattice.translate_ht(y.view(B,-1), trans[ind].unsqueeze(1)).view(B,D,D)\n        #    if yt is not None: yt = lattice.translate_ht(yt.view(B,-1), trans[ind].unsqueeze(1)).view(B,D,D)\n        input_ = (y, yt) if yt is not None else (y,)\n        if c is not None:\n            input_ = (x * c.sign() for x in input_)  # phase flip by the ctf\n        _model = unparallelize(model)\n        assert isinstance(_model, HetOnlyVAE)\n        z_mu, z_logvar = _model.encode(*input_)\n        z_mu_all.append(z_mu.detach().cpu().numpy())\n        z_logvar_all.append(z_logvar.detach().cpu().numpy())\n\n    return np.vstack(z_mu_all), np.vstack(z_logvar_all)\n\n\ndef save_checkpoint(\n    model,\n    lattice,\n    optim,\n    epoch,\n    norm,\n    search_pose,\n    z_mu,\n    z_logvar,\n    out_mrc_dir,\n    out_weights,\n    out_z,\n    out_poses,\n    configs,\n):\n    \"\"\"Save model weights, latent encoding z, and decoder volumes\"\"\"\n    # save model weights\n    torch.save(\n        {\n            \"epoch\": epoch,\n            \"model_state_dict\": unparallelize(model).state_dict(),\n            \"optimizer_state_dict\": optim.state_dict(),\n            \"search_pose\": search_pose,\n            \"configs\": configs,\n        },\n        out_weights,\n    )\n    # save z\n    with open(out_z, \"wb\") as f:\n        pickle.dump(z_mu, f)\n        pickle.dump(z_logvar, f)\n    with open(out_poses, \"wb\") as f:\n        rot, trans = search_pose\n        # When saving translations, save in box units (fractional)\n        if isinstance(model, DataParallel):\n            _model = model.module\n            assert isinstance(_model, HetOnlyVAE)\n            D = _model.lattice.D\n        else:\n            D = model.lattice.D\n        pickle.dump((rot, trans / D), f)\n\n\ndef save_config(args, dataset, lattice, model, out_config):\n    dataset_args = dict(\n        particles=args.particles,\n        norm=dataset.norm,\n        invert_data=args.invert_data,\n        ind=args.ind,\n        keepreal=args.use_real,\n        window=args.window,\n        window_r=args.window_r,\n        datadir=args.datadir,\n        ctf=args.ctf,\n    )\n    if args.tilt is not None:\n        dataset_args[\"particles_tilt\"] = args.tilt\n    lattice_args = dict(D=lattice.D, extent=lattice.extent, ignore_DC=lattice.ignore_DC)\n    model_args = dict(\n        qlayers=args.qlayers,\n        qdim=args.qdim,\n        players=args.players,\n        pdim=args.pdim,\n        zdim=args.zdim,\n        encode_mode=args.encode_mode,\n        enc_mask=args.enc_mask,\n        pe_type=args.pe_type,\n        feat_sigma=args.feat_sigma,\n        pe_dim=args.pe_dim,\n        domain=args.domain,\n        activation=args.activation,\n    )\n    config = dict(\n        dataset_args=dataset_args, lattice_args=lattice_args, model_args=model_args\n    )\n\n    cryodrgn.config.save(config, out_config)\n\n    return config\n\n\ndef sort_poses(poses):\n    ind = [x[0] for x in poses]\n    ind = np.concatenate(ind)\n    rot = [x[1][0] for x in poses]\n    rot = np.concatenate(rot)\n    rot = rot[np.argsort(ind)]\n    if len(poses[0][1]) == 2:\n        trans = [x[1][1] for x in poses]\n        trans = np.concatenate(trans)\n        trans = trans[np.argsort(ind)]\n        return (rot, trans)\n    return (rot,)\n\n\ndef main(args):\n    if args.verbose:\n        logger.setLevel(logging.DEBUG)\n\n    t1 = dt.now()\n    if args.outdir is not None and not os.path.exists(args.outdir):\n        os.makedirs(args.outdir)\n\n    logger.addHandler(logging.FileHandler(f\"{args.outdir}/run.log\"))\n\n    if args.load == \"latest\":\n        args.load, load_poses = utils.get_latest_checkpoint(args.outdir)\n        if args.load_poses is None:\n            args.load_poses = load_poses\n\n    logger.info(\" \".join(sys.argv))\n    logger.info(args)\n\n    # set the random seed\n    np.random.seed(args.seed)\n    torch.manual_seed(args.seed)\n\n    # set the device\n    use_cuda = torch.cuda.is_available()\n    device = torch.device(\"cuda\" if use_cuda else \"cpu\")\n    logger.info(\"Use cuda {}\".format(use_cuda))\n    if not use_cuda:\n        logger.warning(\"WARNING: No GPUs detected\")\n\n    # set beta schedule\n    if args.beta is None:\n        args.beta = 1.0 / args.zdim\n    try:\n        args.beta = float(args.beta)\n    except ValueError:\n        assert (\n            args.beta_control\n        ), \"Need to set beta control weight for schedule {}\".format(args.beta)\n    beta_schedule = get_beta_schedule(args.beta)\n\n    # load index filter\n    if args.ind is not None:\n        logger.info(\"Filtering image dataset with {}\".format(args.ind))\n        ind = pickle.load(open(args.ind, \"rb\"))\n    else:\n        ind = None\n\n    # load dataset\n    logger.info(f\"Loading dataset from {args.particles}\")\n    if args.tilt is None:\n        tilt = None\n        args.use_real = args.encode_mode == \"conv\"\n    else:\n        assert args.encode_mode == \"tilt\"\n        tilt = torch.tensor(utils.xrot(args.tilt_deg).astype(np.float32), device=device)\n\n    data = dataset.ImageDataset(\n        mrcfile=args.particles,\n        norm=args.norm,\n        invert_data=args.invert_data,\n        ind=ind,\n        window=args.window,\n        keepreal=args.use_real,\n        datadir=args.datadir,\n        window_r=args.window_r,\n    )\n    Nimg, D = data.N, data.D\n\n    if args.encode_mode == \"conv\":\n        assert D - 1 == 64, \"Image size must be 64x64 for convolutional encoder\"\n\n    # load ctf\n    if args.ctf is not None:\n        logger.info(\"Loading ctf params from {}\".format(args.ctf))\n        ctf_params = ctf.load_ctf_for_training(D - 1, args.ctf)\n        if args.ind is not None:\n            ctf_params = ctf_params[ind]\n        assert ctf_params.shape == (Nimg, 8), ctf_params.shape\n        ctf_params = torch.tensor(ctf_params, device=device)\n    else:\n        ctf_params = None\n\n    lattice = Lattice(D, extent=0.5, device=device)\n    if args.enc_mask is None:\n        args.enc_mask = D // 2\n    if args.enc_mask > 0:\n        assert args.enc_mask <= D // 2\n        enc_mask = lattice.get_circular_mask(args.enc_mask)\n        in_dim = enc_mask.sum()\n    elif args.enc_mask == -1:\n        enc_mask = None\n        in_dim = D**2\n    else:\n        raise RuntimeError(\n            \"Invalid argument for encoder mask radius {}\".format(args.enc_mask)\n        )\n\n    model = make_model(args, lattice, enc_mask, in_dim)\n    model.to(device)\n    logger.info(model)\n    logger.info(\n        \"{} parameters in model\".format(\n            sum(p.numel() for p in model.parameters() if p.requires_grad)\n        )\n    )\n\n    equivariance_lambda = equivariance_loss = None\n\n    if args.equivariance:\n        assert args.equivariance > 0, \"Regularization weight must be positive\"\n        equivariance_lambda = LinearSchedule(\n            0, args.equivariance, args.eq_start_it, args.eq_end_it\n        )\n        equivariance_loss = EquivarianceLoss(model, D)\n\n    optim = torch.optim.Adam(model.parameters(), lr=args.lr, weight_decay=args.wd)\n\n    # Mixed precision training\n    if args.amp:\n        if args.batch_size % 8 != 0:\n            logger.warning(\n                f\"Batch size {args.batch_size} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n        if (D - 1) % 8 != 0:\n            logger.warning(\n                f\"Image size {D - 1} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n\n        if args.pdim % 8 != 0:\n            logger.warning(\n                f\"Decoder hidden layer dimension {args.pdim} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n\n        # also check e.g. enc_mask dim?\n        if args.qdim % 8 != 0:\n            logger.warning(\n                f\"Decoder hidden layer dimension {args.qdim} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n\n        if args.zdim % 8 != 0:\n            logger.warning(\n                f\"Z dimension {args.zdim} is not a multiple of 8 \"\n                \"-- AMP training speedup is not optimized!\"\n            )\n        if in_dim % 8 != 0:\n            logger.warning(\n                f\"Masked input image dimension {in_dim} is not a multiple of 8 \"\n                \"-- AMP training speedup is not optimized!\"\n            )\n\n        scaler = torch.cuda.amp.GradScaler()\n    else:\n        scaler = None\n\n    sorted_poses = []\n    if args.load:\n        args.pretrain = 0\n        logger.info(\"Loading checkpoint from {}\".format(args.load))\n        checkpoint = torch.load(args.load, weights_only=False)\n        model.load_state_dict(checkpoint[\"model_state_dict\"])\n        optim.load_state_dict(checkpoint[\"optimizer_state_dict\"])\n        start_epoch = checkpoint[\"epoch\"] + 1\n        if start_epoch > args.num_epochs:\n            raise ValueError(\n                f\"If starting from a saved checkpoint at epoch {checkpoint['epoch']}, \"\n                f\"the number of epochs to train must be greater than {args.num_epochs}!\"\n            )\n        model.train()\n        if args.load_poses:\n            rot, trans = utils.load_pkl(args.load_poses)\n            assert np.all(\n                trans <= 1\n            ), \"ERROR: Old pose format detected. Translations must be in units of fraction of box.\"\n            # Convert translations to pixel units to feed back to the model\n            if isinstance(model, DataParallel):\n                _model = model.module\n                assert isinstance(_model, HetOnlyVAE)\n                D = _model.lattice.D\n            else:\n                D = model.lattice.D\n            sorted_poses = (rot, trans * D)\n    else:\n        start_epoch = 1\n\n    # parallelize\n    if args.multigpu and torch.cuda.device_count() > 1:\n        logger.info(f\"Using {torch.cuda.device_count()} GPUs!\")\n        args.batch_size *= torch.cuda.device_count()\n        logger.info(f\"Increasing batch size to {args.batch_size}\")\n        model = DataParallel(model)\n    elif args.multigpu:\n        logger.warning(\n            f\"WARNING: --multigpu selected, but {torch.cuda.device_count()} GPUs detected\"\n        )\n\n    if args.pose_model_update_freq:\n        if args.multigpu:\n            raise NotImplementedError(\n                \"TODO: Implement pose model update with multiple GPUs\"\n            )\n        pose_model = make_model(args, lattice, enc_mask, in_dim)\n        pose_model.to(device)\n        pose_model.eval()\n    else:\n        pose_model = model\n\n    # save configuration\n    out_config = \"{}/config.yaml\".format(args.outdir)\n    configs = save_config(args, data, lattice, model, out_config)\n\n    ps = PoseSearch(\n        pose_model,\n        lattice,\n        args.l_start,\n        args.l_end,\n        tilt,\n        t_extent=args.t_extent,\n        t_ngrid=args.t_ngrid,\n        niter=args.niter,\n        nkeptposes=args.nkeptposes,\n        base_healpy=args.base_healpy,\n        t_xshift=args.t_xshift,\n        t_yshift=args.t_yshift,\n        device=device,\n    )\n\n    data_iterator = dataset.make_dataloader(\n        data,\n        batch_size=args.batch_size,\n        shuffler_size=args.shuffler_size,\n        seed=args.shuffle_seed,\n    )\n\n    # pretrain decoder with random poses\n    global_it = 0\n    logger.info(\"Using random poses for {} iterations\".format(args.pretrain))\n    for batch in data_iterator:\n        global_it += len(batch[\"index\"])\n        batch = (\n            (batch[\"y\"].to(device), None)\n            if tilt is None\n            else (batch[\"y\"].to(device), batch[\"tilt\"].to(device))\n        )\n        loss = pretrain(model, lattice, optim, batch, tilt=ps.tilt, zdim=args.zdim)\n        if global_it % args.log_interval == 0:\n            logger.info(f\"[Pretrain Iteration {global_it}] loss={loss:4f}\")\n\n        if global_it >= args.pretrain:\n            break\n\n    # reset model after pretraining\n    if args.reset_optim_after_pretrain:\n        logger.info(\">> Resetting optim after pretrain\")\n        optim = torch.optim.Adam(model.parameters(), lr=args.lr, weight_decay=args.wd)\n\n    # training loop\n    cc = 0\n    if args.pose_model_update_freq:\n        pose_model.load_state_dict(model.state_dict())\n\n    for epoch in range(start_epoch, args.num_epochs + 1):\n        t2 = dt.now()\n        kld_accum = 0\n        gen_loss_accum = 0\n        loss_accum = 0\n        eq_loss_accum = 0\n        batch_it = 0\n        poses = []\n\n        L_model = lattice.D // 2\n        if args.l_ramp_epochs > 0:\n            Lramp = args.l_start + int(\n                (epoch - 1) / args.l_ramp_epochs * (args.l_end - args.l_start)\n            )\n            ps.Lmin = min(Lramp, args.l_start)\n            ps.Lmax = min(Lramp, args.l_end)\n            if epoch < args.l_ramp_epochs and args.l_ramp_model:\n                L_model = ps.Lmax\n\n        if args.reset_model_every and (epoch - 2) % args.reset_model_every == 0:\n            logger.info(\">> Resetting model\")\n            model = make_model(args, lattice, enc_mask, in_dim)\n\n        if args.reset_optim_every and (epoch - 2) % args.reset_optim_every == 0:\n            logger.info(\">> Resetting optim\")\n            optim = torch.optim.Adam(\n                model.parameters(), lr=args.lr, weight_decay=args.wd\n            )\n\n        if epoch % args.ps_freq != 1:\n            logger.info(\"Using previous iteration poses\")\n        for batch in data_iterator:\n            ind = batch[\"index\"]\n            ind_np = ind.cpu().numpy()\n            batch = (\n                (batch[\"y\"].to(device), None)\n                if tilt is None\n                else (batch[\"y\"].to(device), batch[\"tilt\"].to(device))\n            )\n            batch_it += len(batch[0])\n            global_it = Nimg * (epoch - 1) + batch_it\n\n            lamb = None\n            beta = beta_schedule(global_it)\n            if equivariance_lambda is not None and equivariance_loss is not None:\n                lamb = equivariance_lambda(global_it)\n                equivariance_tuple = (lamb, equivariance_loss)\n            else:\n                equivariance_tuple = None\n\n            # train the model\n            p = None\n            if epoch % args.ps_freq != 1:\n                p = [torch.tensor(x[ind_np], device=device) for x in sorted_poses]  # type: ignore\n\n            cc += len(batch[0])\n            if args.pose_model_update_freq and cc > args.pose_model_update_freq:\n                pose_model.load_state_dict(model.state_dict())\n                cc = 0\n\n            ctf_i = ctf_params[ind] if ctf_params is not None else None\n            gen_loss, kld, loss, eq_loss, pose = train(\n                model,\n                lattice,\n                ps,\n                optim,\n                L_model,\n                batch,\n                beta,\n                args.beta_control,\n                equivariance_tuple,\n                enc_only=args.enc_only,\n                poses=p,\n                ctf_params=ctf_i,\n                use_amp=args.amp,\n                scaler=scaler,\n            )\n            # logging\n            poses.append((ind.cpu().numpy(), pose))\n            kld_accum += kld * len(ind)\n            gen_loss_accum += gen_loss * len(ind)\n            if args.equivariance:\n                assert eq_loss is not None\n                eq_loss_accum += eq_loss * len(ind)\n\n            loss_accum += loss * len(ind)\n            if batch_it % args.log_interval == 0:\n                eq_log = (\n                    f\"equivariance={eq_loss:.4f}, lambda={lamb:.4f}, \"\n                    if eq_loss is not None and lamb is not None\n                    else \"\"\n                )\n                logger.info(\n                    f\"# [Train Epoch: {epoch}/{args.num_epochs}] [{batch_it}/{Nimg} images] gen loss={gen_loss:.4f}, \"\n                    f\"kld={kld:.4f}, beta={beta:.4f}, {eq_log}loss={loss:.4f}\"\n                )\n\n        eq_log = (\n            \"equivariance = {:.4f}, \".format(eq_loss_accum / Nimg)\n            if args.equivariance\n            else \"\"\n        )\n        logger.info(\n            \"# =====> Epoch: {} Average gen loss = {:.4}, KLD = {:.4f}, {}total loss = {:.4f}; Finished in {}\".format(\n                epoch,\n                gen_loss_accum / Nimg,\n                kld_accum / Nimg,\n                eq_log,\n                loss_accum / Nimg,\n                dt.now() - t2,\n            )\n        )\n\n        sorted_poses = sort_poses(poses) if poses else None\n\n        # save checkpoint\n        if args.checkpoint and epoch % args.checkpoint == 0:\n            out_mrc = \"{}/reconstruct.{}.mrc\".format(args.outdir, epoch)\n            out_weights = \"{}/weights.{}.pkl\".format(args.outdir, epoch)\n            out_poses = \"{}/pose.{}.pkl\".format(args.outdir, epoch)\n            out_z = \"{}/z.{}.pkl\".format(args.outdir, epoch)\n            model.eval()\n            with torch.no_grad():\n                z_mu, z_logvar = eval_z(\n                    model,\n                    lattice,\n                    data,\n                    args.batch_size,\n                    device,\n                    use_tilt=tilt is not None,\n                    ctf_params=ctf_params,\n                    shuffler_size=args.shuffler_size,\n                    seed=args.shuffle_seed,\n                )\n                save_checkpoint(\n                    model,\n                    lattice,\n                    optim,\n                    epoch,\n                    data.norm,\n                    sorted_poses,\n                    z_mu,\n                    z_logvar,\n                    out_mrc,\n                    out_weights,\n                    out_z,\n                    out_poses,\n                    configs,\n                )\n\n    # save model weights and evaluate the model on 3D lattice\n    model.eval()\n\n    out_mrc = \"{}/reconstruct\".format(args.outdir)\n    out_weights = \"{}/weights.pkl\".format(args.outdir)\n    out_poses = \"{}/pose.pkl\".format(args.outdir)\n    out_z = \"{}/z.pkl\".format(args.outdir)\n    with torch.no_grad():\n        z_mu, z_logvar = eval_z(\n            model,\n            lattice,\n            data,\n            args.batch_size,\n            device,\n            use_tilt=tilt is not None,\n            ctf_params=ctf_params,\n            shuffler_size=args.shuffler_size,\n            seed=args.shuffle_seed,\n        )\n        save_checkpoint(\n            model,\n            lattice,\n            optim,\n            epoch,\n            data.norm,\n            sorted_poses,\n            z_mu,\n            z_logvar,\n            out_mrc,\n            out_weights,\n            out_z,\n            out_poses,\n            configs,\n        )\n\n    td = dt.now() - t1\n    epoch_avg = td / (args.num_epochs - start_epoch + 1)\n    logger.info(f\"Finished in {td} ({epoch_avg} per epoch)\")\n\n    if args.do_analysis:\n        anlz_parser = argparse.ArgumentParser()\n        add_analyze_args(anlz_parser)\n        analyze_main(anlz_parser.parse_args([str(args.outdir), str(args.num_epochs)]))\n"
  },
  {
    "path": "cryodrgn/commands/abinit_homo_old.py",
    "content": "\"\"\"Homogeneous neural net ab initio reconstruction with hierarchical pose optimization.\n\nExample usage\n-------------\n$ cryodrgn abinit_homo particles.256.txt --ctf ctf.pkl --ind chosen-particles.pkl \\\n                                         -o cryodrgn-out/256_abinit-homo\n\n\"\"\"\nimport argparse\nimport os\nimport pickle\nimport sys\nimport contextlib\nfrom datetime import datetime as dt\nimport logging\nimport numpy as np\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F\n\nfrom cryodrgn import ctf, dataset, lie_tools, models, utils\nfrom cryodrgn.lattice import Lattice\nfrom cryodrgn.pose_search import PoseSearch\nfrom cryodrgn.source import write_mrc\nimport cryodrgn.config\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\n        \"particles\",\n        type=os.path.abspath,\n        help=\"Input particles (.mrcs, .star, .cs, or .txt)\",\n    )\n    parser.add_argument(\n        \"-o\",\n        \"--outdir\",\n        type=os.path.abspath,\n        required=True,\n        help=\"Output directory to save model\",\n    )\n    parser.add_argument(\n        \"--ctf\", metavar=\"pkl\", type=os.path.abspath, help=\"CTF parameters (.pkl)\"\n    )\n    parser.add_argument(\n        \"--norm\",\n        type=float,\n        nargs=2,\n        default=None,\n        help=\"Data normalization as shift, 1/scale (default: mean, std of dataset)\",\n    )\n    parser.add_argument(\"--load\", help=\"Initialize training from a checkpoint\")\n    parser.add_argument(\n        \"--load-poses\",\n        type=os.path.abspath,\n        help=\"Initialize training from a checkpoint\",\n    )\n    parser.add_argument(\n        \"--checkpoint\",\n        type=int,\n        default=1,\n        help=\"Checkpointing interval in N_EPOCHS (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--log-interval\",\n        type=int,\n        default=1000,\n        help=\"Logging interval in N_IMGS (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"-v\", \"--verbose\", action=\"store_true\", help=\"Increase verbosity\"\n    )\n    parser.add_argument(\n        \"--seed\", type=int, default=np.random.randint(0, 100000), help=\"Random seed\"\n    )\n    parser.add_argument(\n        \"--shuffle-seed\",\n        type=int,\n        default=None,\n        help=\"Random seed for data shuffling\",\n    )\n\n    parser.add_argument(\n        \"--uninvert-data\",\n        dest=\"invert_data\",\n        action=\"store_false\",\n        help=\"Do not invert data sign\",\n    )\n    parser.add_argument(\n        \"--no-window\",\n        dest=\"window\",\n        action=\"store_false\",\n        help=\"Turn off real space windowing of dataset\",\n    )\n    parser.add_argument(\n        \"--window-r\",\n        type=float,\n        default=0.85,\n        help=\"Windowing radius (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--ind\", type=os.path.abspath, help=\"Filter particle stack by these indices\"\n    )\n    parser.add_argument(\n        \"--datadir\",\n        type=os.path.abspath,\n        help=\"Path prefix to particle stack if loading relative paths from a .star or .cs file\",\n    )\n    parser.add_argument(\n        \"--lazy\",\n        action=\"store_true\",\n        help=\"Lazy loading if full dataset is too large to fit in memory\",\n    )\n    parser.add_argument(\n        \"--shuffler-size\",\n        type=int,\n        default=0,\n        help=\"If non-zero, will use a data shuffler for faster lazy data loading.\",\n    )\n\n    group = parser.add_argument_group(\"Tilt series\")\n    group.add_argument(\"--tilt\", help=\"Particle stack file (.mrcs)\")\n    group.add_argument(\n        \"--tilt-deg\",\n        type=float,\n        default=45,\n        help=\"X-axis tilt offset in degrees (default: %(default)s)\",\n    )\n\n    group = parser.add_argument_group(\"Training parameters\")\n    group.add_argument(\n        \"--t-extent\",\n        type=float,\n        default=10,\n        help=\"+/- pixels to search over translations (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--t-ngrid\",\n        type=float,\n        default=7,\n        help=\"Initial grid size for translations (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--t-xshift\",\n        type=float,\n        default=0,\n        help=\"X-axis translation shift (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--t-yshift\",\n        type=float,\n        default=0,\n        help=\"Y-axis translation shift (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--no-trans\", action=\"store_true\", help=\"Don't search over translations\"\n    )\n    group.add_argument(\n        \"--pretrain\",\n        type=int,\n        default=10000,\n        help=\"Number of initial iterations with random poses (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--ps-freq\",\n        type=int,\n        default=5,\n        help=\"Frequency of pose inference (default: every %(default)s epochs)\",\n    )\n    group.add_argument(\n        \"-n\",\n        \"--num-epochs\",\n        type=int,\n        default=30,\n        help=\"Number of training epochs (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"-b\",\n        \"--batch-size\",\n        type=int,\n        default=16,\n        help=\"Minibatch size (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--wd\",\n        type=float,\n        default=0,\n        help=\"Weight decay in Adam optimizer (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--lr\",\n        type=float,\n        default=1e-4,\n        help=\"Learning rate in Adam optimizer (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--reset-model-every\", type=int, help=\"If set, reset the model every N epochs\"\n    )\n    group.add_argument(\n        \"--reset-optim-every\",\n        type=int,\n        help=\"If set, reset the optimizer every N epochs\",\n    )\n    group.add_argument(\n        \"--reset-optim-after-pretrain\",\n        type=int,\n        help=\"If set, reset the optimizer every N epochs\",\n    )\n    group.add_argument(\n        \"--no-amp\",\n        action=\"store_false\",\n        dest=\"amp\",\n        help=\"Do not use mixed-precision training for accelerating training\",\n    )\n\n    group = parser.add_argument_group(\"Pose search parameters\")\n    group.add_argument(\n        \"--l-start\",\n        type=int,\n        default=12,\n        help=\"Starting L radius (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--l-end\", type=int, default=32, help=\"End L radius (default: %(default)s)\"\n    )\n    group.add_argument(\n        \"--niter\",\n        type=int,\n        default=4,\n        help=\"Number of iterations of grid subdivision (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--l-ramp-epochs\",\n        type=int,\n        default=25,\n        help=\"Number of epochs to ramp up to --l-end (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--probabilistic\", action=\"store_true\", help=\"Use probabilistic bound\"\n    )\n    group.add_argument(\n        \"--nkeptposes\",\n        type=int,\n        default=8,\n        help=\"Number of poses to keep at each refinement interation \"\n        \"during branch and bound (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--base-healpy\",\n        type=int,\n        default=2,\n        help=\"Base healpy grid for pose search. Higher means exponentially higher \"\n        \"resolution (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pose-model-update-freq\",\n        type=int,\n        help=\"If set, only update the model used for pose search every N examples\",\n    )\n\n    group = parser.add_argument_group(\"Network Architecture\")\n    group.add_argument(\n        \"--layers\",\n        type=int,\n        default=3,\n        help=\"Number of hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--dim\",\n        type=int,\n        default=256,\n        help=\"Number of nodes in hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--l-extent\",\n        type=float,\n        default=0.5,\n        help=\"Coordinate lattice size (if not using positional encoding) \"\n        \"(default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pe-type\",\n        choices=(\n            \"geom_ft\",\n            \"geom_full\",\n            \"geom_lowf\",\n            \"geom_nohighf\",\n            \"linear_lowf\",\n            \"gaussian\",\n            \"none\",\n        ),\n        default=\"gaussian\",\n        help=\"Type of positional encoding (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pe-dim\",\n        type=int,\n        help=\"Num frequencies in positional encoding (default: D/2)\",\n    )\n    group.add_argument(\n        \"--domain\",\n        choices=(\"hartley\", \"fourier\"),\n        default=\"hartley\",\n        help=\"Volume decoder representation (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--activation\",\n        choices=(\"relu\", \"leaky_relu\"),\n        default=\"relu\",\n        help=\"Activation (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--feat-sigma\",\n        type=float,\n        default=0.5,\n        help=\"Scale for random Gaussian features (default: %(default)s)\",\n    )\n\n\ndef save_checkpoint(\n    model, lattice, pose, optim, epoch, norm, Apix, out_mrc, out_weights, out_poses\n):\n    model.eval()\n    vol = model.eval_volume(lattice.coords, lattice.D, lattice.extent, norm)\n    write_mrc(out_mrc, vol, Apix=Apix)\n    torch.save(\n        {\n            \"norm\": norm,\n            \"epoch\": epoch,\n            \"model_state_dict\": model.state_dict(),\n            \"optimizer_state_dict\": optim.state_dict(),\n        },\n        out_weights,\n    )\n    with open(out_poses, \"wb\") as f:\n        rot, trans = pose\n        # When saving translations, save in box units (fractional)\n        pickle.dump((rot, trans / model.D), f)\n\n\ndef pretrain(model, lattice, optim, batch, tilt=None):\n    y, yt = batch\n    B = y.size(0)\n    model.train()\n    optim.zero_grad()\n\n    mask = lattice.get_circular_mask(lattice.D // 2)\n\n    def gen_slice(R):\n        slice_ = model(lattice.coords[mask] @ R)\n        return slice_.view(B, -1)\n\n    rot = lie_tools.random_rotmat(B, device=y.device)\n\n    y = y.view(B, -1)[:, mask]\n    if tilt is not None:\n        yt = yt.view(B, -1)[:, mask]\n        loss = 0.5 * F.mse_loss(gen_slice(rot), y) + 0.5 * F.mse_loss(\n            gen_slice(tilt @ rot), yt\n        )\n    else:\n        loss = F.mse_loss(gen_slice(rot), y)\n    loss.backward()\n    optim.step()\n    return loss.item()\n\n\ndef sort_poses(pose):\n    ind = [x[0] for x in pose]\n    ind = np.concatenate(ind)\n    rot = [x[1][0] for x in pose]\n    rot = np.concatenate(rot)\n\n    rot = rot[np.argsort(ind)]\n    if len(pose[0][1]) == 2:\n        trans = [x[1][1] for x in pose]\n        trans = np.concatenate(trans)\n        trans = trans[np.argsort(ind)]\n        return (rot, trans)\n    return (rot,)\n\n\ndef sort_base_poses(pose):\n    ind, data = zip(*pose)\n    ind = np.concatenate(ind)\n    data = np.concatenate(data)\n    return data[np.argsort(ind)]\n\n\ndef train(\n    model,\n    lattice,\n    ps,\n    optim,\n    batch,\n    tilt_rot=None,\n    no_trans=False,\n    poses=None,\n    base_pose=None,\n    ctf_params=None,\n    use_amp=False,\n    scaler=None,\n):\n    y, yt = batch\n    B = y.size(0)\n    D = lattice.D\n\n    ctf_i = None\n    if ctf_params is not None:\n        freqs = lattice.freqs2d.unsqueeze(0).expand(\n            B, *lattice.freqs2d.shape\n        ) / ctf_params[:, 0].view(B, 1, 1)\n        ctf_i = ctf.compute_ctf(freqs, *torch.split(ctf_params[:, 1:], 1, 1)).view(\n            B, D, D\n        )\n\n    if scaler is not None:\n        amp_mode = torch.cuda.amp.autocast()\n    else:\n        amp_mode = contextlib.nullcontext()\n\n    with amp_mode:\n        # pose inference\n        if poses is not None:\n            rot = poses[0]\n            if not no_trans:\n                trans = poses[1]\n        else:  # BNB\n            model.eval()\n            with torch.no_grad():\n                rot, trans, base_pose = ps.opt_theta_trans(\n                    y, images_tilt=yt, init_poses=base_pose, ctf_i=ctf_i\n                )\n                base_pose = base_pose.detach().cpu().numpy()\n\n        # reconstruct circle of pixels instead of whole image\n        mask = lattice.get_circular_mask(lattice.D // 2)\n\n        # mask = lattice.get_circular_mask(ps.Lmax)\n\n        def gen_slice(R):\n            slice_ = model(lattice.coords[mask] @ R).view(B, -1)\n            if ctf_i is not None:\n                slice_ *= ctf_i.view(B, -1)[:, mask]\n            return slice_\n\n        def translate(img):\n            img = lattice.translate_ht(img, trans.unsqueeze(1), mask)\n            return img.view(B, -1)\n\n        # Train model\n        model.train()\n        optim.zero_grad()\n\n        y = y.view(B, -1)[:, mask]\n        if tilt_rot is not None:\n            yt = yt.view(B, -1)[:, mask]\n        if not no_trans:\n            y = translate(y)\n            if tilt_rot is not None:\n                yt = translate(yt)\n\n        if tilt_rot is not None:\n            loss = 0.5 * F.mse_loss(gen_slice(rot), y) + 0.5 * F.mse_loss(\n                gen_slice(tilt_rot @ rot), yt\n            )\n        else:\n            loss = F.mse_loss(gen_slice(rot), y)\n\n    if use_amp and scaler is not None:\n        scaler.scale(loss).backward()\n        scaler.step(optim)\n        scaler.update()\n    else:\n        loss.backward()\n        optim.step()\n\n    save_pose = [rot.detach().cpu().numpy()]\n    if not no_trans:\n        save_pose.append(trans.detach().cpu().numpy())\n\n    return loss.item(), save_pose, base_pose\n\n\ndef make_model(args, D: int):\n    activation = {\"relu\": nn.ReLU, \"leaky_relu\": nn.LeakyReLU}[args.activation]\n    return models.get_decoder(\n        3,\n        D,\n        args.layers,\n        args.dim,\n        args.domain,\n        args.pe_type,\n        enc_dim=args.pe_dim,\n        activation=activation,\n        feat_sigma=args.feat_sigma,\n    )\n\n\ndef save_config(args, dataset, lattice, out_config):\n    dataset_args = dict(\n        particles=args.particles,\n        norm=dataset.norm,\n        invert_data=args.invert_data,\n        ind=args.ind,\n        window=args.window,\n        window_r=args.window_r,\n        datadir=args.datadir,\n        ctf=args.ctf,\n    )\n    if args.tilt is not None:\n        dataset_args[\"particles_tilt\"] = args.tilt\n    lattice_args = dict(D=lattice.D, extent=lattice.extent, ignore_DC=lattice.ignore_DC)\n    model_args = dict(\n        qlayers=args.layers,\n        qdim=args.dim,\n        pe_type=args.pe_type,\n        feat_sigma=args.feat_sigma,\n        pe_dim=args.pe_dim,\n        domain=args.domain,\n        activation=args.activation,\n    )\n    config = dict(\n        dataset_args=dataset_args, lattice_args=lattice_args, model_args=model_args\n    )\n\n    cryodrgn.config.save(config, out_config)\n\n\ndef main(args: argparse.Namespace) -> None:\n    if args.verbose:\n        logger.setLevel(logging.DEBUG)\n\n    t1 = dt.now()\n    if not os.path.exists(args.outdir):\n        os.makedirs(args.outdir)\n\n    logger.addHandler(logging.FileHandler(f\"{args.outdir}/run.log\"))\n\n    if args.load == \"latest\":\n        args.load, load_poses = utils.get_latest_checkpoint(args.outdir)\n        if args.load_poses is None:\n            args.load_poses = load_poses\n\n    logger.info(\" \".join(sys.argv))\n    logger.info(args)\n\n    # set the random seed\n    np.random.seed(args.seed)\n    torch.manual_seed(args.seed)\n\n    # set the device\n    use_cuda = torch.cuda.is_available()\n    device = torch.device(\"cuda\" if use_cuda else \"cpu\")\n    logger.info(\"Use cuda {}\".format(use_cuda))\n    if not use_cuda:\n        logger.warning(\"WARNING: No GPUs detected\")\n\n    # load the particles\n    if args.ind is not None:\n        logger.info(\"Filtering image dataset with {}\".format(args.ind))\n        ind = utils.load_pkl(args.ind)\n    else:\n        ind = None\n\n    if args.tilt is None:\n        tilt = None\n    else:\n        tilt = torch.tensor(utils.xrot(args.tilt_deg).astype(np.float32), device=device)\n\n    data = dataset.ImageDataset(\n        mrcfile=args.particles,\n        lazy=args.lazy,\n        norm=args.norm,\n        invert_data=args.invert_data,\n        ind=ind,\n        window=args.window,\n        datadir=args.datadir,\n        window_r=args.window_r,\n    )\n    D, Nimg = data.D, data.N\n\n    # load ctf\n    if args.ctf is not None:\n        logger.info(\"Loading ctf params from {}\".format(args.ctf))\n        ctf_params = ctf.load_ctf_for_training(D - 1, args.ctf)\n        if ind is not None:\n            ctf_params = ctf_params[ind]\n        assert ctf_params.shape == (Nimg, 8)\n        ctf_params = torch.tensor(ctf_params, device=device)\n    else:\n        ctf_params = None\n    Apix = ctf_params[0, 0] if ctf_params is not None else 1\n\n    # instantiate model\n    lattice = Lattice(D, extent=0.5, device=device)\n    model = make_model(args, D)\n    model.to(device)\n\n    if args.pose_model_update_freq:\n        pose_model = make_model(args, D)\n        pose_model.to(device)\n        pose_model.eval()\n    else:\n        pose_model = model\n\n    # save configuration\n    save_config(args, data, lattice, os.path.join(args.outdir, \"config.yaml\"))\n\n    if args.no_trans:\n        raise NotImplementedError()\n    else:\n        ps = PoseSearch(\n            pose_model,\n            lattice,\n            args.l_start,\n            args.l_end,\n            tilt,\n            t_extent=args.t_extent,\n            t_ngrid=args.t_ngrid,\n            niter=args.niter,\n            nkeptposes=args.nkeptposes,\n            base_healpy=args.base_healpy,\n            t_xshift=args.t_xshift,\n            t_yshift=args.t_yshift,\n            device=device,\n        )\n    logger.info(model)\n    logger.info(\n        \"{} parameters in model\".format(\n            sum(p.numel() for p in model.parameters() if p.requires_grad)\n        )\n    )\n    optim = torch.optim.Adam(model.parameters(), lr=args.lr, weight_decay=args.wd)\n\n    # Mixed precision training\n    if args.amp:\n        if args.batch_size % 8 != 0:\n            logger.warning(\n                f\"Batch size {args.batch_size} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n        if (D - 1) % 8 != 0:\n            logger.warning(\n                f\"Image size {D - 1} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n        if args.dim % 8 != 0:\n            logger.warning(\n                f\"Hidden layer dimension {args.dim} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n\n        scaler = torch.cuda.amp.GradScaler()\n    else:\n        scaler = None\n\n    sorted_poses = []\n    if args.load:\n        args.pretrain = 0\n        logger.info(\"Loading checkpoint from {}\".format(args.load))\n        checkpoint = torch.load(args.load, weights_only=False)\n        model.load_state_dict(checkpoint[\"model_state_dict\"])\n        optim.load_state_dict(checkpoint[\"optimizer_state_dict\"])\n        start_epoch = checkpoint[\"epoch\"] + 1\n        if start_epoch > args.num_epochs:\n            raise ValueError(\n                f\"If starting from a saved checkpoint at epoch {checkpoint['epoch']}, \"\n                f\"the number of epochs to train must be greater than {args.num_epochs}!\"\n            )\n        model.train()\n        if args.load_poses:\n            rot, trans = utils.load_pkl(args.load_poses)\n            assert np.all(\n                trans <= 1\n            ), \"ERROR: Old pose format detected. Translations must be in units of fraction of box.\"\n            # Convert translations to pixel units to feed back to the model\n            sorted_poses = (rot, trans * model.D)\n\n            # sorted_base_poses = None   # TODO: need to save base_poses if we are going to use it\n    else:\n        start_epoch = 1\n\n    data_iterator = dataset.make_dataloader(\n        data,\n        batch_size=args.batch_size,\n        shuffler_size=args.shuffler_size,\n        seed=args.shuffle_seed,\n    )\n\n    # pretrain decoder with random poses\n    global_it = 0\n    logger.info(\"Using random poses for {} iterations\".format(args.pretrain))\n    for batch in data_iterator:\n        global_it += len(batch[\"index\"])\n        batch = (\n            (batch[\"y\"].to(device), None)\n            if tilt is None\n            else (batch[\"y\"].to(device), batch[\"tilt\"].to(device))\n        )\n        loss = pretrain(model, lattice, optim, batch, tilt=ps.tilt)\n        if global_it % args.log_interval < args.batch_size:\n            logger.info(f\"[Pretrain Iteration {global_it}] loss={loss:4f}\")\n        if global_it >= args.pretrain:\n            break\n\n    out_mrc = \"{}/pretrain.reconstruct.mrc\".format(args.outdir)\n    model.eval()\n    vol = model.eval_volume(lattice.coords, lattice.D, lattice.extent, tuple(data.norm))\n    write_mrc(out_mrc, vol)\n\n    # reset model after pretraining\n    if args.reset_optim_after_pretrain:\n        logger.info(\">> Resetting optim after pretrain\")\n        optim = torch.optim.Adam(model.parameters(), lr=args.lr, weight_decay=args.wd)\n\n    # training loop\n    cc = 0\n    if args.pose_model_update_freq:\n        pose_model.load_state_dict(model.state_dict())\n\n    for epoch in range(start_epoch, args.num_epochs + 1):\n        t2 = dt.now()\n        batch_it = 0\n        loss_accum = 0\n        poses, base_poses = [], []\n\n        if args.l_ramp_epochs > 0:\n            Lramp = args.l_start + int(\n                (epoch - 1) / args.l_ramp_epochs * (args.l_end - args.l_start)\n            )\n            ps.Lmin = min(Lramp, args.l_start)\n            ps.Lmax = min(Lramp, args.l_end)\n\n        if args.reset_model_every and (epoch - 2) % args.reset_model_every == 0:\n            logger.info(\">> Resetting model\")\n            model = make_model(args, D)\n\n        if args.reset_optim_every and (epoch - 2) % args.reset_optim_every == 0:\n            logger.info(\">> Resetting optim\")\n            optim = torch.optim.Adam(\n                model.parameters(), lr=args.lr, weight_decay=args.wd\n            )\n\n        if epoch % args.ps_freq != 1:\n            logger.info(\"Using previous iteration poses\")\n        for batch in data_iterator:\n            ind = batch[\"index\"]\n            ind_np = ind.cpu().numpy()\n            batch = (\n                (batch[\"y\"].to(device), None)\n                if tilt is None\n                else (batch[\"y\"].to(device), batch[\"tilt\"].to(device))\n            )\n            batch_it += len(batch[0])\n\n            # train the model\n            if epoch % args.ps_freq != 1:\n                p = [torch.tensor(x[ind_np], device=device) for x in sorted_poses]  # type: ignore\n                # bp = sorted_base_poses[ind_np]\n                bp = None\n            else:\n                p, bp = None, None\n\n            cc += len(batch[0])\n            if args.pose_model_update_freq and cc > args.pose_model_update_freq:\n                pose_model.load_state_dict(model.state_dict())\n                cc = 0\n\n            c = ctf_params[ind] if ctf_params is not None else None\n            loss_item, pose, base_pose = train(\n                model,\n                lattice,\n                ps,\n                optim,\n                batch,\n                tilt,\n                args.no_trans,\n                poses=p,\n                base_pose=bp,\n                ctf_params=c,\n                use_amp=args.amp,\n                scaler=scaler,\n            )\n            poses.append((ind.cpu().numpy(), pose))\n            base_poses.append((ind_np, base_pose))\n            # logging\n            loss_accum += loss_item * len(batch[0])\n            if batch_it % args.log_interval < args.batch_size:\n                logger.info(\n                    \"# [Train Epoch: {}/{}] [{}/{} images] loss={:.4f}\".format(\n                        epoch, args.num_epochs, batch_it, Nimg, loss_item\n                    )\n                )\n\n        logger.info(\n            \"# =====> Epoch: {} Average loss = {:.4}; Finished in {}\".format(\n                epoch, loss_accum / Nimg, dt.now() - t2\n            )\n        )\n\n        # sort pose\n        sorted_poses = sort_poses(poses) if poses else None\n        # sorted_base_poses = sort_base_poses(base_poses)\n\n        if args.checkpoint and epoch % args.checkpoint == 0:\n            out_mrc = \"{}/reconstruct.{}.mrc\".format(args.outdir, epoch)\n            out_weights = \"{}/weights.{}.pkl\".format(args.outdir, epoch)\n            out_poses = \"{}/pose.{}.pkl\".format(args.outdir, epoch)\n            save_checkpoint(\n                model,\n                lattice,\n                sorted_poses,\n                optim,\n                epoch,\n                data.norm,\n                Apix,\n                out_mrc,\n                out_weights,\n                out_poses,\n            )\n\n    # save model weights and evaluate the model on 3D lattice\n    out_mrc = \"{}/reconstruct.mrc\".format(args.outdir)\n    out_weights = \"{}/weights.pkl\".format(args.outdir)\n    out_poses = \"{}/pose.pkl\".format(args.outdir)\n    save_checkpoint(\n        model,\n        lattice,\n        sorted_poses,\n        optim,\n        epoch,\n        data.norm,\n        Apix,\n        out_mrc,\n        out_weights,\n        out_poses,\n    )\n\n    td = dt.now() - t1\n    epoch_avg = td / (args.num_epochs - start_epoch + 1)\n    logger.info(f\"Finished in {td} ({epoch_avg} per epoch)\")\n"
  },
  {
    "path": "cryodrgn/commands/analyze.py",
    "content": "\"\"\"Visualize latent space and generate volumes from a trained cryoDRGN model.\n\nExample usage\n-------------\n$ cryodrgn analyze my_workdir 50\n\n# Generate more samples\n$ cryodrgn analyze my_workdir 50 --ksample 50\n\n# Low pass filter and crop output volumes\n$ cryodrgn analyze my_workdir 50 --low-pass 4 --crop 96\n\nSee also\n--------\n`cryodrgn graph_traversal` and `cryodrgn direct_traversal` for making longer movies\n`cryodrgn_utils select_clusters` for selecting (kmeans) cluster indices\n\n\"\"\"\nimport argparse\nimport os\nimport os.path\nimport shutil\nfrom datetime import datetime as dt\nimport logging\nimport nbformat\nimport matplotlib\nimport matplotlib.pyplot as plt\nimport numpy as np\nimport seaborn as sns\nfrom cryodrgn import analysis, utils, config\nfrom cryodrgn.analysis_drgnai import ModelAnalyzer\nfrom cryodrgn import _ROOT as CRYODRGN_ROOT\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\n        \"workdir\", type=os.path.abspath, help=\"Directory with cryoDRGN results\"\n    )\n    parser.add_argument(\n        \"epoch\",\n        type=int,\n        help=\"Epoch number N to analyze (1-based indexing, corresponding to z.N.pkl, weights.N.pkl)\",\n    )\n    parser.add_argument(\"--device\", type=int, help=\"Optionally specify CUDA device\")\n    parser.add_argument(\n        \"-o\",\n        \"--outdir\",\n        help=\"Output directory for analysis results (default: [workdir]/analyze.[epoch])\",\n    )\n    parser.add_argument(\n        \"--skip-vol\", action=\"store_true\", help=\"Skip generation of volumes\"\n    )\n    parser.add_argument(\"--skip-umap\", action=\"store_true\", help=\"Skip running UMAP\")\n\n    group = parser.add_argument_group(\"Modify number of volumes to generate\")\n    group.add_argument(\n        \"--pc\",\n        type=int,\n        default=2,\n        help=\"Number of principal component traversals to generate (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--n-per-pc\",\n        type=int,\n        default=10,\n        help=\"Number of samples of the latent reconstruction space to take along each principal component axis (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--ksample\",\n        type=int,\n        default=20,\n        help=\"Number of kmeans samples to generate (default: %(default)s)\",\n    )\n\n    group = parser.add_argument_group(\"Volume post-processing\")\n    group.add_argument(\n        \"--Apix\",\n        type=float,\n        help=\"Pixel size to add to .mrc header (default is to infer from ctf.pkl file else 1)\",\n    )\n    group.add_argument(\n        \"--flip\", action=\"store_true\", help=\"Flip handedness of output volumes\"\n    )\n    group.add_argument(\n        \"--invert\", action=\"store_true\", help=\"Invert contrast of output volumes\"\n    )\n    group.add_argument(\n        \"-d\",\n        \"--downsample\",\n        type=int,\n        help=\"Downsample volumes to this box size (pixels)\",\n    )\n    group.add_argument(\n        \"--low-pass\", type=float, help=\"Low-pass filter resolution in Angstroms\"\n    )\n    group.add_argument(\n        \"--crop\",\n        type=int,\n        help=\"crop volume to this box size after downsampling or low-pass filtering (pixels)\",\n    )\n    group.add_argument(\n        \"--vol-start-index\",\n        type=int,\n        default=1,\n        help=\"Default value of start index for volume generation (default: %(default)s)\",\n    )\n\n\ndef analyze_z1(z, outdir, vg, n_per_pc=10):\n    \"\"\"Plotting and volume generation for 1D z\"\"\"\n    assert z.shape[1] == 1\n    z = z.reshape(-1)\n    N = len(z)\n\n    plt.figure(1)\n    plt.scatter(np.arange(N), z, alpha=0.1, s=2)\n    plt.xlabel(\"particle\")\n    plt.ylabel(\"z\")\n    plt.savefig(f\"{outdir}/z.png\")\n\n    plt.figure(2)\n    sns.distplot(z)\n    plt.xlabel(\"z\")\n    plt.savefig(f\"{outdir}/z_hist.png\")\n\n    ztraj = np.percentile(z, np.linspace(5, 95, n_per_pc))\n    vg.gen_volumes(outdir, ztraj)\n\n\ndef analyze_zN(\n    z,\n    outdir,\n    vg,\n    workdir,\n    epoch,\n    skip_umap=False,\n    num_pcs=2,\n    num_ksamples=20,\n    vol_start_index=1,\n    n_per_pc=10,\n):\n    zdim = z.shape[1]\n\n    # Principal component analysis\n    logger.info(\"Performing principal component analysis...\")\n    pc, pca = analysis.run_pca(z)\n    logger.info(\"Generating volumes...\")\n    for i in range(num_pcs):\n        start, end = np.percentile(pc[:, i], (5, 95))\n        z_pc = analysis.get_pc_traj(pca, z.shape[1], n_per_pc, i + 1, start, end)\n        vg.gen_volumes(f\"{outdir}/pc{i+1}\", z_pc)\n\n    # kmeans clustering\n    logger.info(\"K-means clustering...\")\n    K = num_ksamples\n    kmeans_labels, centers = analysis.cluster_kmeans(z, K)\n    centers, centers_ind = analysis.get_nearest_point(z, centers)\n    if not os.path.exists(f\"{outdir}/kmeans{K}\"):\n        os.mkdir(f\"{outdir}/kmeans{K}\")\n    utils.save_pkl(kmeans_labels, f\"{outdir}/kmeans{K}/labels.pkl\")\n    np.savetxt(f\"{outdir}/kmeans{K}/centers.txt\", centers)\n    np.savetxt(f\"{outdir}/kmeans{K}/centers_ind.txt\", centers_ind, fmt=\"%d\")\n    logger.info(\"Generating volumes...\")\n    vg.gen_volumes(f\"{outdir}/kmeans{K}\", centers)\n\n    # UMAP -- slow step, but we can load from file if we've already ran it\n    umap_emb = None\n    if zdim > 2 and not skip_umap:\n        umap_fl = os.path.join(outdir, \"umap.pkl\")\n        if not os.path.exists(umap_fl):\n            logger.info(\"Running UMAP...\")\n            umap_emb = analysis.run_umap(z)\n            utils.save_pkl(umap_emb, umap_fl)\n        else:\n            logger.info(f\"Loading existing UMAP embeddings from {umap_fl}...\")\n            umap_emb = utils.load_pkl(umap_fl)\n\n    # Make some plots\n    logger.info(\"Generating plots...\")\n\n    # Plot learning curve\n    loss = analysis.parse_loss(f\"{workdir}/run.log\")\n    plt.figure(figsize=(4, 4))\n    plt.plot(loss)\n    plt.xlabel(\"Epoch\")\n    plt.ylabel(\"Loss\")\n    plt.axvline(x=epoch, linestyle=\"--\", color=\"black\", label=f\"Epoch {epoch}\")\n    plt.legend()\n    plt.tight_layout()\n    plt.savefig(f\"{outdir}/learning_curve_epoch{epoch}.png\")\n    plt.close()\n\n    def plt_pc_labels(x=0, y=1):\n        plt.xlabel(f\"PC{x+1} ({pca.explained_variance_ratio_[x]:.2f})\")\n        plt.ylabel(f\"PC{y+1} ({pca.explained_variance_ratio_[y]:.2f})\")\n\n    def plt_pc_labels_jointplot(g, x=0, y=1):\n        g.ax_joint.set_xlabel(f\"PC{x+1} ({pca.explained_variance_ratio_[x]:.2f})\")\n        g.ax_joint.set_ylabel(f\"PC{y+1} ({pca.explained_variance_ratio_[y]:.2f})\")\n\n    def plt_umap_labels():\n        plt.xticks([])\n        plt.yticks([])\n        plt.xlabel(\"UMAP1\")\n        plt.ylabel(\"UMAP2\")\n\n    def plt_umap_labels_jointplot(g):\n        g.ax_joint.set_xlabel(\"UMAP1\")\n        g.ax_joint.set_ylabel(\"UMAP2\")\n\n    # PCA -- Style 1 -- Scatter\n    plt.figure(figsize=(4, 4))\n    plt.scatter(pc[:, 0], pc[:, 1], alpha=0.1, s=1, rasterized=True)\n    plt_pc_labels()\n    plt.tight_layout()\n    plt.savefig(f\"{outdir}/z_pca.png\")\n    plt.close()\n\n    # PCA -- Style 2 -- Scatter, with marginals\n    g = sns.jointplot(x=pc[:, 0], y=pc[:, 1], alpha=0.1, s=1, rasterized=True, height=4)\n    plt_pc_labels_jointplot(g)\n    plt.tight_layout()\n    plt.savefig(f\"{outdir}/z_pca_marginals.png\")\n    plt.close()\n\n    # PCA -- Style 3 -- Hexbin\n    try:\n        g = sns.jointplot(x=pc[:, 0], y=pc[:, 1], height=4, kind=\"hex\")\n        plt_pc_labels_jointplot(g)\n        plt.tight_layout()\n        plt.savefig(f\"{outdir}/z_pca_hexbin.png\")\n        plt.close()\n    except ZeroDivisionError:\n        print(\"Data too small to produce hexbins!\")\n\n    if umap_emb is not None:\n        # Style 1 -- Scatter\n        plt.figure(figsize=(4, 4))\n        plt.scatter(umap_emb[:, 0], umap_emb[:, 1], alpha=0.1, s=1, rasterized=True)\n        plt_umap_labels()\n        plt.tight_layout()\n        plt.savefig(f\"{outdir}/umap.png\")\n        plt.close()\n\n        # Style 2 -- Scatter with marginal distributions\n        try:\n            g = sns.jointplot(\n                x=umap_emb[:, 0],\n                y=umap_emb[:, 1],\n                alpha=0.1,\n                s=1,\n                rasterized=True,\n                height=4,\n            )\n            plt_umap_labels_jointplot(g)\n            plt.tight_layout()\n            plt.savefig(f\"{outdir}/umap_marginals.png\")\n            plt.close()\n        except ZeroDivisionError:\n            logger.warning(\"Data too small for marginal distribution scatterplots!\")\n\n        # Style 3 -- Hexbin / heatmap\n        try:\n            g = sns.jointplot(x=umap_emb[:, 0], y=umap_emb[:, 1], kind=\"hex\", height=4)\n            plt_umap_labels_jointplot(g)\n            plt.tight_layout()\n            plt.savefig(f\"{outdir}/umap_hexbin.png\")\n            plt.close()\n        except ZeroDivisionError:\n            logger.warning(\"Data too small to generate UMAP hexbins!\")\n\n    # Plot kmeans sample points\n    colors = analysis._get_chimerax_colors(K)\n    analysis.scatter_annotate(\n        pc[:, 0],\n        pc[:, 1],\n        centers_ind=centers_ind,\n        annotate=True,\n        labels=np.arange(len(centers)) + vol_start_index,\n        colors=colors,\n    )\n    plt_pc_labels()\n    plt.tight_layout()\n    plt.savefig(f\"{outdir}/kmeans{K}/z_pca.png\")\n    plt.close()\n\n    try:\n        g = analysis.scatter_annotate_hex(\n            pc[:, 0],\n            pc[:, 1],\n            centers_ind=centers_ind,\n            annotate=True,\n            labels=np.arange(len(centers)) + vol_start_index,\n            colors=colors,\n        )\n    except ZeroDivisionError:\n        logger.warning(\"Data too small to generate PCA annotated hexes!\")\n\n    plt_pc_labels_jointplot(g)\n    plt.tight_layout()\n    plt.savefig(f\"{outdir}/kmeans{K}/z_pca_hex.png\")\n    plt.close()\n\n    if umap_emb is not None:\n        analysis.scatter_annotate(\n            umap_emb[:, 0],\n            umap_emb[:, 1],\n            centers_ind=centers_ind,\n            annotate=True,\n            colors=colors,\n        )\n        plt_umap_labels()\n        plt.tight_layout()\n        plt.savefig(f\"{outdir}/kmeans{K}/umap.png\")\n        plt.close()\n\n        try:\n            g = analysis.scatter_annotate_hex(\n                umap_emb[:, 0],\n                umap_emb[:, 1],\n                centers_ind=centers_ind,\n                annotate=True,\n                labels=np.arange(len(centers)) + vol_start_index,\n                colors=colors,\n            )\n            plt_umap_labels_jointplot(g)\n            plt.tight_layout()\n            plt.savefig(f\"{outdir}/kmeans{K}/umap_hex.png\")\n            plt.close()\n        except ZeroDivisionError:\n            logger.warning(\"Data too small to generate UMAP annotated hexes!\")\n\n    # Plot PC trajectories\n    for i in range(num_pcs):\n        start, end = np.percentile(pc[:, i], (5, 95))\n        z_pc = analysis.get_pc_traj(pca, z.shape[1], n_per_pc, i + 1, start, end)\n        if umap_emb is not None:\n            # UMAP, colored by PCX\n            analysis.scatter_color(\n                umap_emb[:, 0],\n                umap_emb[:, 1],\n                pc[:, i],\n                label=f\"PC{i+1}\",\n            )\n            plt_umap_labels()\n            plt.tight_layout()\n            plt.savefig(f\"{outdir}/pc{i+1}/umap.png\")\n            plt.close()\n\n            # UMAP, with PC traversal\n            z_pc_on_data, pc_ind = analysis.get_nearest_point(z, z_pc)\n            dists = ((z_pc_on_data - z_pc) ** 2).sum(axis=1) ** 0.5\n            if np.any(dists > 2):\n                logger.warning(\n                    f\"Warning: PC{i+1} point locations in UMAP plot may be inaccurate\"\n                )\n            plt.figure(figsize=(4, 4))\n            plt.scatter(\n                umap_emb[:, 0], umap_emb[:, 1], alpha=0.05, s=1, rasterized=True\n            )\n            plt.scatter(\n                umap_emb[pc_ind, 0],\n                umap_emb[pc_ind, 1],\n                c=\"cornflowerblue\",\n                edgecolor=\"black\",\n            )\n            plt_umap_labels()\n            plt.tight_layout()\n            plt.savefig(f\"{outdir}/pc{i+1}/umap_traversal.png\")\n            plt.close()\n\n            # UMAP, with PC traversal, connected\n            plt.figure(figsize=(4, 4))\n            plt.scatter(\n                umap_emb[:, 0], umap_emb[:, 1], alpha=0.05, s=1, rasterized=True\n            )\n            plt.plot(umap_emb[pc_ind, 0], umap_emb[pc_ind, 1], \"--\", c=\"k\")\n            plt.scatter(\n                umap_emb[pc_ind, 0],\n                umap_emb[pc_ind, 1],\n                c=\"cornflowerblue\",\n                edgecolor=\"black\",\n            )\n            plt_umap_labels()\n            plt.tight_layout()\n            plt.savefig(f\"{outdir}/pc{i+1}/umap_traversal_connected.png\")\n            plt.close()\n\n        # `n_per_pc` points, from 5th to 95th percentile of PC1 values\n        t = np.linspace(start, end, n_per_pc, endpoint=True)\n        plt.figure(figsize=(4, 4))\n        if i > 0 and i == num_pcs - 1:\n            plt.scatter(pc[:, i - 1], pc[:, i], alpha=0.1, s=1, rasterized=True)\n            plt.scatter(np.zeros(n_per_pc), t, c=\"cornflowerblue\", edgecolor=\"white\")\n            plt_pc_labels(i - 1, i)\n        else:\n            plt.scatter(pc[:, i], pc[:, i + 1], alpha=0.1, s=1, rasterized=True)\n            plt.scatter(t, np.zeros(n_per_pc), c=\"cornflowerblue\", edgecolor=\"white\")\n            plt_pc_labels(i, i + 1)\n        plt.tight_layout()\n        plt.savefig(f\"{outdir}/pc{i+1}/pca_traversal.png\")\n        plt.close()\n\n        if i > 0 and i == num_pcs - 1:\n            g = sns.jointplot(\n                x=pc[:, i - 1], y=pc[:, i], alpha=0.1, s=1, rasterized=True, height=4\n            )\n            g.ax_joint.scatter(\n                np.zeros(n_per_pc), t, c=\"cornflowerblue\", edgecolor=\"white\"\n            )\n            plt_pc_labels_jointplot(g, i - 1, i)\n        else:\n            g = sns.jointplot(\n                x=pc[:, i], y=pc[:, i + 1], alpha=0.1, s=1, rasterized=True, height=4\n            )\n            g.ax_joint.scatter(\n                t, np.zeros(n_per_pc), c=\"cornflowerblue\", edgecolor=\"white\"\n            )\n            plt_pc_labels_jointplot(g)\n        plt.tight_layout()\n        plt.savefig(f\"{outdir}/pc{i+1}/pca_traversal_hex.png\")\n        plt.close()\n\n\nclass VolumeGenerator:\n    \"\"\"Helper class to call analysis.gen_volumes\"\"\"\n\n    def __init__(self, weights, config, vol_args={}, skip_vol=False):\n        self.weights = weights\n        self.config = config\n        self.vol_args = vol_args\n        self.skip_vol = skip_vol\n\n    def gen_volumes(self, outdir, z_values):\n        if self.skip_vol:\n            return\n\n        os.makedirs(outdir, exist_ok=True)\n        zfile = f\"{outdir}/z_values.txt\"\n        np.savetxt(zfile, z_values)\n        analysis.gen_volumes(self.weights, self.config, zfile, outdir, **self.vol_args)\n\n\ndef main(args: argparse.Namespace) -> None:\n    workdir = args.workdir\n    if not os.path.exists(workdir):\n        raise FileNotFoundError(f\"cryoDRGN output directory {workdir} not found!\")\n\n    cfg = (\n        f\"{workdir}/config.yaml\"\n        if os.path.exists(f\"{workdir}/config.yaml\")\n        else f\"{workdir}/config.pkl\"\n    )\n    configs = config.load(cfg)\n\n    if args.Apix:\n        use_apix = args.Apix\n\n    # find A/px from CTF if not given\n    else:\n        if configs[\"dataset_args\"][\"ctf\"]:\n            ctf_params = utils.load_pkl(configs[\"dataset_args\"][\"ctf\"])\n            orig_apixs = set(ctf_params[:, 1])\n\n            # TODO: add support for multiple optics groups\n            if len(orig_apixs) > 1:\n                use_apix = 1.0\n                logger.info(\n                    \"cannot find unique A/px in CTF parameters, \"\n                    \"defaulting to A/px=1.0\"\n                )\n\n            else:\n                orig_apix = tuple(orig_apixs)[0]\n                orig_sizes = set(ctf_params[:, 0])\n                orig_size = tuple(orig_sizes)[0]\n\n                if len(orig_sizes) > 1:\n                    logger.info(\n                        \"cannot find unique original box size in CTF \"\n                        f\"parameters, defaulting to first found: {orig_size}\"\n                    )\n\n                cur_size = configs[\"lattice_args\"][\"D\"] - 1\n                use_apix = round(orig_apix * orig_size / cur_size, 6)\n                logger.info(f\"using A/px={use_apix} as per CTF parameters\")\n\n        else:\n            use_apix = 1.0\n            logger.info(\"Cannot find A/px in CTF parameters, defaulting to A/px=1.0\")\n\n    # If the output folder ran a cryoDRGN-AI model use this method's analysis instead\n    workdir = args.workdir\n    if \"data_norm_mean\" in configs:\n        anlz_cfg = dict(\n            epoch=args.epoch,\n            device=args.device,\n            outdir=args.outdir,\n            skip_vol=args.skip_vol,\n            skip_umap=args.skip_umap,\n            pc=args.pc,\n            n_per_pc=args.n_per_pc,\n            ksample=args.ksample,\n            apix=use_apix,\n            flip=args.flip,\n            invert=args.invert,\n            downsample=args.downsample,\n        )\n        ModelAnalyzer(args.workdir, anlz_cfg, configs).analyze()\n        return\n\n    matplotlib.use(\"Agg\")  # non-interactive backend\n    t1 = dt.now()\n    E = args.epoch\n    epoch = args.epoch\n\n    zfile = f\"{workdir}/z.{E}.pkl\"\n    weights = f\"{workdir}/weights.{E}.pkl\"\n    outdir = f\"{workdir}/analyze.{E}\"\n\n    if E == -1:\n        zfile = f\"{workdir}/z.pkl\"\n        weights = f\"{workdir}/weights.pkl\"\n        outdir = f\"{workdir}/analyze\"\n\n    if args.outdir:\n        outdir = args.outdir\n    logger.info(f\"Saving results to {outdir}\")\n    if not os.path.exists(outdir):\n        os.mkdir(outdir)\n\n    z = utils.load_pkl(zfile)\n    zdim = z.shape[1]\n\n    vol_args = dict(\n        Apix=use_apix,\n        downsample=args.downsample,\n        flip=args.flip,\n        invert=args.invert,\n        low_pass=args.low_pass,\n        crop=args.crop,\n        device=args.device,\n        vol_start_index=args.vol_start_index,\n    )\n    vg = VolumeGenerator(weights, cfg, vol_args, skip_vol=args.skip_vol)\n\n    if zdim == 1:\n        analyze_z1(z, outdir, vg, n_per_pc=args.n_per_pc)\n    else:\n        analyze_zN(\n            z,\n            outdir,\n            vg,\n            workdir,\n            epoch,\n            skip_umap=args.skip_umap,\n            num_pcs=args.pc,\n            num_ksamples=args.ksample,\n            vol_start_index=args.vol_start_index,\n            n_per_pc=args.n_per_pc,\n        )\n\n    # Create demonstration Jupyter notebooks from templates if they don't already exist\n    cfg = config.load(cfg)\n    ipynbs = [\"cryoDRGN_figures\"]\n    if (\n        \"encode_mode\" in cfg[\"model_args\"]\n        and cfg[\"model_args\"][\"encode_mode\"] == \"tilt\"\n    ):  # autodecoder won't have encode_mode\n        ipynbs += [\"cryoDRGN_ET_viz\"]\n    else:\n        ipynbs += [\"cryoDRGN_viz\", \"cryoDRGN_filtering\"]\n\n    for ipynb in ipynbs:\n        nb_outfile = os.path.join(outdir, f\"{ipynb}.ipynb\")\n\n        if not os.path.exists(nb_outfile):\n            logger.info(f\"Creating demo Jupyter notebook {nb_outfile}...\")\n            template_dir = os.path.join(CRYODRGN_ROOT, \"templates\")\n            nb_infile = os.path.join(template_dir, f\"{ipynb}_template.ipynb\")\n            shutil.copyfile(nb_infile, nb_outfile)\n        else:\n            logger.info(f\"{nb_outfile} already exists. Skipping\")\n\n        # Lazily look at the beginning of the notebook for the epoch number to update\n        with open(nb_outfile, \"r\") as f:\n            filter_ntbook = nbformat.read(f, as_version=nbformat.NO_CONVERT)\n\n        for cell in filter_ntbook[\"cells\"]:\n            cell[\"source\"] = cell[\"source\"].replace(\"EPOCH = None\", f\"EPOCH = {epoch}\")\n            cell[\"source\"] = cell[\"source\"].replace(\n                \"KMEANS = None\", f\"KMEANS = {args.ksample}\"\n            )\n\n        with open(nb_outfile, \"w\") as f:\n            nbformat.write(filter_ntbook, f)\n\n    logger.info(f\"Finished in {dt.now() - t1}\")\n"
  },
  {
    "path": "cryodrgn/commands/analyze_landscape.py",
    "content": "\"\"\"Describe the latent space produced by a cryoDRGN model by directly comparing volumes.\n\nExample usage\n-------------\n# Analyze the landscape after the 50th epoch of training\n$ cryodrgn analyze_landscape 003_abinit-het/ 50\n\n# Sample more volumes from k-means centroids generated from the latent space; use a\n# larger box size for the sampled volumes instead of downsampling to 128x128; use the\n# 40th epoch instead\n$ cryodrgn analyze_landscape 005_train-vae/ 40 -N 5000 -d 256\n\n\"\"\"\nimport argparse\nimport os\nimport shutil\nfrom collections import Counter\nfrom datetime import datetime as dt\nimport logging\nimport joblib\nfrom tempfile import TemporaryDirectory\nfrom typing import Optional, Union\n\nimport matplotlib.pyplot as plt\nimport numpy as np\nimport torch\nimport seaborn as sns\nfrom matplotlib.colors import ListedColormap\nfrom sklearn.cluster import AgglomerativeClustering\nfrom sklearn.decomposition import PCA\n\nfrom cryodrgn import analysis, utils\nfrom cryodrgn.commands.analyze import VolumeGenerator\nfrom cryodrgn.analysis_drgnai import VolumeGenerator as VolumeGeneratorDrgnai\nfrom cryodrgn.mrcfile import parse_mrc, write_mrc\nfrom cryodrgn.masking import cosine_dilation_mask\nfrom cryodrgn import models_ai\nfrom cryodrgn.lattice import Lattice\nimport cryodrgn.config\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    \"\"\"The command-line arguments for use with `cryodrgn analyze_landscape`.\"\"\"\n\n    parser.add_argument(\n        \"workdir\", type=os.path.abspath, help=\"Directory with cryoDRGN results\"\n    )\n    parser.add_argument(\n        \"epoch\",\n        type=str,\n        help=\"Epoch number N to analyze \"\n        \"(1-based indexing, corresponding to z.N.pkl, weights.N.pkl)\",\n    )\n\n    parser.add_argument(\"--device\", type=int, help=\"Optionally specify CUDA device\")\n    parser.add_argument(\n        \"--multigpu\",\n        action=\"store_true\",\n        help=\"Use multiple GPUs for volume generation if available\",\n    )\n\n    parser.add_argument(\n        \"-o\",\n        \"--outdir\",\n        type=os.path.abspath,\n        help=\"Output directory for landscape analysis results (default: \"\n        \"[workdir]/landscape.[epoch])\",\n    )\n    parser.add_argument(\"--skip-umap\", action=\"store_true\", help=\"Skip running UMAP\")\n    parser.add_argument(\n        \"--vol-ind\", type=os.path.abspath, help=\"Index .pkl for filtering volumes\"\n    )\n\n    group = parser.add_argument_group(\"Extra arguments for volume generation\")\n    group.add_argument(\n        \"-N\",\n        \"--sketch-size\",\n        type=int,\n        default=1000,\n        help=\"Number of volumes to generate for analysis (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--Apix\",\n        type=float,\n        default=1,\n        help=\"Pixel size to add to .mrc header (default: %(default)s A/pix)\",\n    )\n    group.add_argument(\n        \"--flip\", action=\"store_true\", help=\"Flip handedness of output volume\"\n    )\n    group.add_argument(\n        \"-d\",\n        \"--downsample\",\n        type=int,\n        default=128,\n        help=\"Downsample volumes to this box size (pixels) (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--skip-vol\", action=\"store_true\", help=\"Skip generation of volumes\"\n    )\n    group.add_argument(\n        \"--vol-start-index\",\n        type=int,\n        default=1,\n        help=\"Default value of start index for volume generation \"\n        \"(default: %(default)s)\",\n    )\n\n    group = parser.add_argument_group(\"Extra arguments for mask generation\")\n    group.add_argument(\n        \"--thresh\",\n        type=float,\n        help=\"Density value to threshold for masking (default: \"\n        \"half of max density value)\",\n    )\n    group.add_argument(\n        \"--dilate\",\n        type=int,\n        default=5,\n        help=\"Dilate initial mask by this amount (default: %(default)s Angstroms)\",\n    )\n    group.add_argument(\n        \"--cosine-edge\",\n        type=int,\n        default=0,\n        help=\"Apply a cosine edge to the mask (default: %(default)s Angstroms)\",\n    )\n    group.add_argument(\n        \"--mask\",\n        metavar=\"MRC\",\n        type=os.path.abspath,\n        help=\"Path to a custom mask. Must be same box size as generated volumes.\",\n    )\n\n    group = parser.add_argument_group(\"Extra arguments for clustering\")\n    group.add_argument(\n        \"--linkage\",\n        default=\"average\",\n        help=\"Linkage for agglomerative clustering (e.g. average, \"\n        \"ward) (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"-M\", type=int, default=10, help=\"Number of clusters (default: %(default)s)\"\n    )\n\n    group = parser.add_argument_group(\"Extra arguments for landscape visualization\")\n    group.add_argument(\n        \"--pc-dim\",\n        type=int,\n        default=20,\n        help=\"PCA dimensionality reduction (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--plot-dim\",\n        type=int,\n        default=5,\n        help=\"Number of dimensions to plot (default: %(default)s)\",\n    )\n\n\ndef generate_volumes(z, outdir, vg_list, K, vol_start_index):\n    # kmeans clustering\n    logger.info(\"Sketching distribution...\")\n    kmeans_labels, centers = analysis.cluster_kmeans(z, K, on_data=True, reorder=True)\n    centers, centers_ind = analysis.get_nearest_point(z, centers)\n    if not os.path.exists(os.path.join(outdir, f\"kmeans{K}\")):\n        os.mkdir(os.path.join(outdir, f\"kmeans{K}\"))\n\n    utils.save_pkl(\n        kmeans_labels + vol_start_index,\n        os.path.join(outdir, f\"kmeans{K}\", \"labels.pkl\"),\n    )\n    np.savetxt(os.path.join(outdir, f\"kmeans{K}\", \"centers.txt\"), centers)\n    np.savetxt(\n        os.path.join(outdir, f\"kmeans{K}\", \"centers_ind.txt\"), centers_ind, fmt=\"%d\"\n    )\n    logger.info(\"Generating volumes...\")\n    if len(vg_list) == 1:\n        vg_list[0].gen_volumes(os.path.join(outdir, f\"kmeans{K}\"), centers)\n    else:\n        with TemporaryDirectory() as tmpdir:\n            joblib.Parallel(n_jobs=len(vg_list), verbose=0)(\n                joblib.delayed(vg.gen_volumes)(\n                    os.path.join(tmpdir, f\"kmeans_{i + vol_start_index}\"),\n                    centers[\n                        i * (K // len(vg_list)) : min((i + 1) * (K // len(vg_list)), K)\n                    ],\n                )\n                for i, vg in enumerate(vg_list)\n            )\n            for i in range(len(vg_list)):\n                for f in os.listdir(\n                    os.path.join(tmpdir, f\"kmeans_{i + vol_start_index}\")\n                ):\n                    shutil.move(\n                        os.path.join(tmpdir, f\"kmeans_{i + vol_start_index}\", f),\n                        os.path.join(outdir, f\"kmeans{K}\", f),\n                    )\n\n\ndef make_mask(\n    outdir: str,\n    K: int,\n    dilate: int,\n    cosine_edge: int,\n    thresh: float,\n    in_mrc: Optional[str] = None,\n    Apix: float = 1.0,\n    vol_start_index: int = 1,\n) -> None:\n    \"\"\"Create a masking filter for use across all volumes produced by k-means.\"\"\"\n    kmean_dir = os.path.join(outdir, f\"kmeans{K}\")\n\n    if in_mrc is None:\n        if thresh is None:\n            thresh = np.mean(\n                [\n                    np.percentile(\n                        parse_mrc(\n                            os.path.join(kmean_dir, f\"vol_{vol_start_index+i:03d}.mrc\")\n                        )[0],\n                        99.99,\n                    )\n                    / 2.0\n                    for i in range(K)\n                ]\n            )\n\n        def mask_fx(vol):\n            return cosine_dilation_mask(\n                vol, thresh, dilate, edge_dist=cosine_edge, apix=Apix, verbose=False\n            )\n\n        # Combine all masks by taking their union (without loading all into memory)\n        vol, _ = parse_mrc(os.path.join(kmean_dir, f\"vol_{vol_start_index:03d}.mrc\"))\n        mask = 1.0 - mask_fx(vol)\n        for i in range(1, K):\n            vol, _ = parse_mrc(\n                os.path.join(kmean_dir, f\"vol_{vol_start_index+i:03d}.mrc\")\n            )\n            mask *= 1.0 - mask_fx(vol)\n        mask = 1.0 - mask\n    else:\n        mask = np.array(parse_mrc(in_mrc)[0])\n\n    # Save mask, and then view its slices from three axes as saved plots\n    out_mrc = os.path.join(outdir, \"mask.mrc\")\n    logger.info(f\"Saving {out_mrc}\")\n    write_mrc(out_mrc, mask.astype(np.float32), Apix=Apix)\n    view_slices(mask > 0.0, out_png=os.path.join(outdir, \"mask_slices.png\"))\n\n\ndef view_slices(y: np.array, out_png: str, D: Optional[int] = None) -> None:\n    if D is None:\n        D = y.shape[0]\n\n    fig, ax = plt.subplots(1, 3, figsize=(10, 8))\n    ax[0].imshow(y[D // 2, :, :])\n    ax[1].imshow(y[:, D // 2, :])\n    ax[2].imshow(y[:, :, D // 2])\n\n    plt.savefig(out_png)\n\n\ndef choose_cmap(M):\n    if M <= 10:\n        cmap = \"tab10\"\n    elif M <= 20:\n        cmap = \"tab20\"\n    else:\n        cmap = ListedColormap(sns.color_palette(\"husl\").as_hex())\n    return cmap\n\n\ndef get_colors_for_cmap(cmap, M):\n    if M <= 20:\n        colors = plt.cm.get_cmap(cmap)(np.arange(M) / (np.ceil(M / 10) * 10))\n    else:\n        colors = plt.cm.get_cmap(cmap)(np.linspace(0, 1, M))\n    return colors\n\n\ndef analyze_volumes(\n    outdir,\n    K,\n    dim,\n    M,\n    linkage,\n    vol_ind=None,\n    plot_dim=5,\n    particle_ind_orig=None,\n    Apix=1,\n    vol_start_index: int = 1,\n):\n    kmean_dir = os.path.join(outdir, f\"kmeans{K}\")\n    cmap = choose_cmap(M)\n\n    # Load mean volume; compute it instead if it does not exist\n    vol_mean_fl = os.path.join(kmean_dir, \"vol_mean.mrc\")\n    if not os.path.exists(vol_mean_fl):\n        volm = torch.stack(\n            [\n                torch.tensor(\n                    parse_mrc(\n                        os.path.join(kmean_dir, f\"vol_{vol_start_index+i:03d}.mrc\")\n                    )[0]\n                )\n                for i in range(K)\n            ]\n        ).mean(dim=0)\n        write_mrc(vol_mean_fl, np.array(volm).astype(np.float32), Apix=Apix)\n    else:\n        volm = torch.tensor(parse_mrc(vol_mean_fl)[0])\n\n    assert isinstance(volm, torch.Tensor)\n\n    # Load the mask; we will only use the non-zero co-ordinates for analyses\n    mask = torch.tensor(parse_mrc(os.path.join(outdir, \"mask.mrc\"))[0])\n    mask_inds = mask > 0.0\n    logger.info(f\"{mask_inds.sum()} voxels in mask\")\n\n    # load volumes\n    vols = torch.stack(\n        [\n            (\n                mask[mask_inds]\n                * torch.tensor(\n                    parse_mrc(\n                        os.path.join(kmean_dir, f\"vol_{vol_start_index+i:03d}.mrc\")\n                    )[0]\n                )[mask_inds]\n            ).flatten()\n            for i in range(K)\n        ]\n    )\n    vols[vols < 0] = 0\n\n    # load umap\n    umap = utils.load_pkl(os.path.join(outdir, \"umap.pkl\"))\n    ind = np.loadtxt(os.path.join(outdir, f\"kmeans{K}\", \"centers_ind.txt\")).astype(int)\n\n    if vol_ind is not None:\n        logger.info(f\"Filtering to {len(vol_ind)} volumes\")\n        vols = vols[vol_ind]\n        ind = ind[vol_ind]\n\n    # compute PCA\n    pca = PCA(dim)\n    pca.fit(vols)\n    pc = pca.transform(vols)\n    utils.save_pkl(pc, os.path.join(outdir, f\"vol_pca_{K}.pkl\"))\n    utils.save_pkl(pca, os.path.join(outdir, \"vol_pca_obj.pkl\"))\n    logger.info(\"Explained variance ratio:\")\n    logger.info(pca.explained_variance_ratio_)\n\n    # save rxn coordinates\n    for i in range(plot_dim):\n        subdir = os.path.join(outdir, \"vol_pcs\", f\"pc{i+1}\")\n        if not os.path.exists(subdir):\n            os.makedirs(subdir)\n        min_, max_ = pc[:, i].min(), pc[:, i].max()\n        logger.info((min_, max_))\n        for j, val in enumerate(\n            np.linspace(min_, max_, 10, endpoint=True), start=vol_start_index\n        ):\n            v = volm.clone()\n            v[mask_inds] += torch.Tensor(pca.components_[i]) * val\n\n            write_mrc(\n                os.path.join(subdir, f\"{j:03d}.mrc\"),\n                np.array(v).astype(np.float32),\n                Apix=Apix,\n            )\n\n    # which plots to show???\n    def plot(i, j):\n        plt.figure()\n        plt.scatter(pc[:, i], pc[:, j])\n        plt.xlabel(f\"Volume PC{i+1} (EV: {pca.explained_variance_ratio_[i]:03f})\")\n        plt.ylabel(f\"Volume PC{j+1} (EV: {pca.explained_variance_ratio_[j]:03f})\")\n        plt.savefig(os.path.join(outdir, f\"vol_pca_{K}_{i+1}_{j+1}.png\"))\n\n    for i in range(plot_dim - 1):\n        plot(i, i + 1)\n\n    # clustering\n    subdir = os.path.join(outdir, f\"sketch_clustering_{linkage}_{M}\")\n    os.makedirs(subdir, exist_ok=True)\n    cluster = AgglomerativeClustering(n_clusters=M, linkage=linkage)\n    state_labels = cluster.fit_predict(vols)\n    utils.save_pkl(state_labels + 1, os.path.join(subdir, \"state_labels.pkl\"))\n    kmeans_labels = utils.load_pkl(os.path.join(outdir, f\"kmeans{K}\", \"labels.pkl\"))\n    kmeans_counts = Counter[int](kmeans_labels)\n\n    for state_i in range(M):\n        vol_indices = np.where(state_labels == state_i)[0]\n        logger.info(f\"State {state_i + 1}: {len(vol_indices)} volumes\")\n        if vol_ind is not None:\n            vol_indices = np.arange(K)[vol_ind][vol_indices]\n\n        vol_indices += vol_start_index\n        vol_fls = [\n            os.path.join(kmean_dir, f\"vol_{vol_i:03d}.mrc\") for vol_i in vol_indices\n        ]\n        vol_i_all = torch.stack(\n            [torch.tensor(parse_mrc(vol_fl)[0]) for vol_fl in vol_fls]\n        )\n\n        nparticles = np.array([kmeans_counts[vol_i] for vol_i in vol_indices])\n        vol_i_mean = np.average(vol_i_all, axis=0, weights=nparticles)\n        vol_i_std = (\n            np.average((vol_i_all - vol_i_mean) ** 2, axis=0, weights=nparticles) ** 0.5\n        )\n\n        state_txt = f\"state_{state_i + 1:03d}\"\n        write_mrc(\n            os.path.join(subdir, f\"{state_txt}_mean.mrc\"),\n            vol_i_mean.astype(np.float32),\n            Apix=Apix,\n        )\n        write_mrc(\n            os.path.join(subdir, f\"{state_txt}_std.mrc\"),\n            vol_i_std.astype(np.float32),\n            Apix=Apix,\n        )\n\n        statedir = os.path.join(subdir, f\"{state_txt}\")\n        os.makedirs(statedir, exist_ok=True)\n        for vol_i in vol_indices:\n            kmean_fl = os.path.join(kmean_dir, f\"vol_{vol_i:03d}.mrc\")\n            sub_fl = os.path.join(statedir, f\"vol_{vol_i:03d}.mrc\")\n            os.symlink(kmean_fl, sub_fl)\n\n        particle_ind = analysis.get_ind_for_cluster(kmeans_labels, vol_indices)\n        logger.info(f\"State {state_i + 1}: {len(particle_ind)} particles\")\n        if particle_ind_orig is not None:\n            utils.save_pkl(\n                particle_ind_orig[particle_ind],\n                os.path.join(subdir, f\"{state_txt}_particle_ind.pkl\"),\n            )\n        else:\n            utils.save_pkl(\n                particle_ind,\n                os.path.join(subdir, f\"{state_txt}_particle_ind.pkl\"),\n            )\n\n    # plot clustering results\n    def hack_barplot(counts_):\n        xlbls = [f\"#{x + 1}\" for x in np.arange(M)]\n        if M <= 20:  # HACK TO GET COLORS\n            with sns.color_palette(cmap):\n                g = sns.barplot(x=xlbls, y=counts_)\n        else:  # default is husl\n            g = sns.barplot(x=xlbls, y=counts_)\n        return g\n\n    plt.figure()\n    state_counts = Counter(state_labels)\n    g = hack_barplot([state_counts[state_i] for state_i in range(M)])  # type: ignore  (bug in Counter type-checking?)\n    for state_i in range(M):\n        count = state_counts[state_i]\n        g.text(state_i, count * 1.02, count, ha=\"center\", va=\"bottom\")  # type: ignore  (bug in Counter type-checking?)\n    plt.xlabel(\"State\")\n    plt.ylabel(\"Count\")\n    plt.savefig(os.path.join(subdir, \"state_volume_counts.png\"))\n\n    plt.figure()\n    particle_counts = [\n        np.sum(\n            [\n                kmeans_counts[vol_i + vol_start_index]\n                for vol_i in np.where(state_labels == state_i)[0]\n            ]\n        )\n        for state_i in range(M)\n    ]\n    g = hack_barplot(particle_counts)\n    for state_i in range(M):\n        count = particle_counts[state_i]\n        g.text(state_i, count * 1.02, count, ha=\"center\", va=\"bottom\")\n    plt.xlabel(\"State\")\n    plt.ylabel(\"Count\")\n    plt.savefig(os.path.join(subdir, \"state_particle_counts.png\"))\n\n    def plot_w_labels(i, j):\n        plt.figure()\n        plt.scatter(pc[:, i], pc[:, j], c=state_labels, cmap=cmap)\n        plt.xlabel(f\"Volume PC{i+1} (EV: {pca.explained_variance_ratio_[i]:03f})\")\n        plt.ylabel(f\"Volume PC{j+1} (EV: {pca.explained_variance_ratio_[j]:03f})\")\n        plt.savefig(os.path.join(subdir, f\"vol_pca_{K}_{i+1}_{j+1}.png\"))\n\n    for i in range(plot_dim - 1):\n        plot_w_labels(i, i + 1)\n\n    def plot_w_labels_annotated(i, j):\n        fig, ax = plt.subplots(figsize=(16, 16))\n        plt.scatter(pc[:, i], pc[:, j], c=state_labels, cmap=cmap)\n        annots = np.arange(K) + vol_start_index\n        if vol_ind is not None:\n            annots = annots[vol_ind]\n        for ii, k in enumerate(annots):\n            ax.annotate(str(k), pc[ii, [i, j]] + np.array([0.1, 0.1]))\n        plt.xlabel(f\"Volume PC{i+1} (EV: {pca.explained_variance_ratio_[i]:03f})\")\n        plt.ylabel(f\"Volume PC{j+1} (EV: {pca.explained_variance_ratio_[j]:03f})\")\n        plt.savefig(os.path.join(subdir, f\"vol_pca_{K}_annotated_{i+1}_{j+1}.png\"))\n\n    for i in range(plot_dim - 1):\n        plot_w_labels_annotated(i, i + 1)\n\n    # plot clusters on UMAP\n    umap_i = umap[ind]\n    fig, ax = plt.subplots(figsize=(8, 8))\n    plt.scatter(\n        umap[:, 0], umap[:, 1], alpha=0.1, s=1, rasterized=True, color=\"lightgrey\"\n    )\n    colors = get_colors_for_cmap(cmap, M)\n    for state_i in range(M):\n        c = umap_i[np.where(state_labels == state_i)]\n        plt.scatter(c[:, 0], c[:, 1], label=state_i + 1, color=colors[state_i])\n    plt.legend()\n    plt.xlabel(\"UMAP1\")\n    plt.ylabel(\"UMAP2\")\n    plt.savefig(f\"{subdir}/umap.png\")\n\n    fig, ax = plt.subplots(figsize=(16, 16))\n    plt.scatter(\n        umap[:, 0], umap[:, 1], alpha=0.1, s=1, rasterized=True, color=\"lightgrey\"\n    )\n    plt.scatter(umap_i[:, 0], umap_i[:, 1], c=state_labels, cmap=cmap)\n    annots = np.arange(K) + vol_start_index\n    if vol_ind is not None:\n        annots = annots[vol_ind]\n    for i, k in enumerate(annots):\n        ax.annotate(str(k), umap_i[i] + np.array([0.1, 0.1]))\n\n    plt.xlabel(\"UMAP1\")\n    plt.ylabel(\"UMAP2\")\n    plt.savefig(os.path.join(subdir, \"umap_annotated.png\"))\n\n\ndef make_volume_generator(\n    weights_file: str, cfg_file: str, vol_args: dict, skip_vol: bool, device: str\n) -> Union[VolumeGenerator, VolumeGeneratorDrgnai]:\n    \"\"\"Creates a volume generator for the model type used for this checkpoint.\"\"\"\n    cfgs = cryodrgn.config.load(cfg_file)\n\n    if \"data_norm_mean\" in cfgs:\n        checkpoint = torch.load(weights_file, weights_only=False)\n        hypervolume_params = checkpoint[\"hypervolume_params\"]\n        hypervolume = models_ai.HyperVolume(**hypervolume_params)\n        hypervolume.load_state_dict(checkpoint[\"hypervolume_state_dict\"])\n        hypervolume.eval()\n        hypervolume.to(device)\n        lattice = Lattice(vol_args[\"downsample\"] + 1, extent=0.5, device=device)\n        zdim = checkpoint[\"hypervolume_params\"][\"z_dim\"]\n        radius_mask = (\n            checkpoint[\"output_mask_radius\"]\n            if \"output_mask_radius\" in checkpoint\n            else None\n        )\n        volume_generator = VolumeGeneratorDrgnai(\n            hypervolume,\n            lattice,\n            zdim,\n            cfgs[\"dataset_args\"][\"invert_data\"],\n            radius_mask,\n            data_norm=(cfgs[\"data_norm_mean\"], cfgs[\"data_norm_std\"]),\n            vol_start_index=vol_args[\"vol_start_index\"],\n        )\n    else:\n        volume_generator = VolumeGenerator(weights_file, cfg_file, vol_args, skip_vol)\n\n    return volume_generator\n\n\ndef main(args: argparse.Namespace) -> None:\n    t1 = dt.now()\n    logger.info(args)\n\n    E = args.epoch\n    workdir = args.workdir\n    zfile = os.path.join(workdir, f\"z.{E}.pkl\")\n    weights = os.path.join(workdir, f\"weights.{E}.pkl\")\n    cfg_file = os.path.join(workdir, \"config.yaml\")\n    outdir = args.outdir or os.path.join(workdir, f\"landscape.{E}\")\n    logger.info(f\"Saving results to {outdir}\")\n    os.makedirs(outdir, exist_ok=True)\n    z = utils.load_pkl(zfile)\n    K = args.sketch_size\n\n    vol_args = dict(\n        Apix=args.Apix,\n        downsample=args.downsample,\n        flip=args.flip,\n        device=args.device,\n        vol_start_index=args.vol_start_index,\n    )\n    ngpu = (\n        torch.cuda.device_count() if torch.cuda.is_available() and args.multigpu else 1\n    )\n    vg_list = [\n        make_volume_generator(\n            weights,\n            cfg_file,\n            {**vol_args, \"vol_start_index\": args.vol_start_index + i * (K // ngpu)},\n            args.skip_vol,\n            args.device,\n        )\n        for i in range(ngpu)\n    ]\n\n    if args.vol_ind is not None:\n        args.vol_ind = utils.load_pkl(args.vol_ind)\n\n    if not args.skip_vol:\n        generate_volumes(z, outdir, vg_list, K, args.vol_start_index)\n    else:\n        logger.info(\"Skipping volume generation\")\n\n    if args.skip_umap:\n        assert os.path.exists(os.path.join(outdir, \"umap.pkl\"))\n        logger.info(\"Skipping UMAP\")\n    else:\n        umap_fl = os.path.join(workdir, f\"analyze.{E}\", \"umap.pkl\")\n        logger.info(f\"Copying UMAP from {umap_fl}\")\n        if os.path.exists(umap_fl):\n            shutil.copyfile(umap_fl, os.path.join(outdir, \"umap.pkl\"))\n        else:\n            raise RuntimeError(\n                f\"UMAP file {umap_fl} not found; run `cryodrgn analyze {workdir} {E}` \"\n                f\"first to generate the UMAP clustering!\"\n            )\n\n    if args.mask:\n        logger.info(f\"Using custom mask {args.mask}\")\n    make_mask(\n        outdir,\n        K,\n        args.dilate,\n        args.cosine_edge,\n        args.thresh,\n        args.mask,\n        Apix=args.Apix,\n        vol_start_index=args.vol_start_index,\n    )\n\n    # Load particle indices if the dataset was originally filtered\n    cfgs = cryodrgn.config.load(cfg_file)\n    particle_ind = (\n        utils.load_pkl(cfgs[\"dataset_args\"][\"ind\"])\n        if cfgs[\"dataset_args\"][\"ind\"] is not None\n        else None\n    )\n\n    logger.info(\"Analyzing volumes...\")\n    analyze_volumes(\n        outdir,\n        K,\n        args.pc_dim,\n        args.M,\n        args.linkage,\n        vol_ind=args.vol_ind,\n        plot_dim=args.plot_dim,\n        particle_ind_orig=particle_ind,\n        Apix=args.Apix,\n        vol_start_index=args.vol_start_index,\n    )\n\n    logger.info(f\"Finished analyzing landscape in a total of {dt.now() - t1}\")\n"
  },
  {
    "path": "cryodrgn/commands/analyze_landscape_full.py",
    "content": "\"\"\"Transform a cryoDRGN latent space to better capture differences between volumes.\n\nExample usage\n-------------\n$ cryodrgn analyze_landscape_full 003_abinit-het/ 50\n\n# Sample fewer volumes from this dataset's particles according to their position in the\n# latent space; use a larger box size for these volumes instead of downsampling to 128\n$ cryodrgn analyze_landscape_full 005_train-vae/ 40 -N 4000 -d 256\n\n\"\"\"\nimport argparse\nimport os\nimport pprint\nimport shutil\nfrom datetime import datetime as dt\nimport logging\nimport nbformat\n\nimport numpy as np\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F\nfrom sklearn.model_selection import train_test_split\nfrom torch.utils.data.dataloader import default_collate\nfrom torch.utils.data import Dataset, DataLoader\nimport matplotlib.pyplot as plt\nfrom matplotlib.colors import ListedColormap\nimport seaborn as sns\nimport umap\n\nfrom cryodrgn import config, utils\nfrom cryodrgn.lattice import Lattice\nfrom cryodrgn.models import HetOnlyVAE, ResidLinearMLP, get_decoder\nfrom cryodrgn.models_ai import HyperVolume, eval_volume_method as eval_volume_method_ai\nfrom cryodrgn.source import ImageSource\nfrom cryodrgn import _ROOT as CRYODRGN_ROOT\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    \"\"\"The command-line arguments for use with `cryodrgn analyze_landscape_full`.\"\"\"\n\n    parser.add_argument(\n        \"workdir\", type=os.path.abspath, help=\"Directory with cryoDRGN results\"\n    )\n    parser.add_argument(\n        \"epoch\",\n        type=int,\n        help=\"Epoch number N to analyze (1-based indexing, \"\n        \"corresponding to z.N.pkl and weights.N.pkl)\",\n    )\n\n    parser.add_argument(\"--device\", type=int, help=\"Optionally specify CUDA device\")\n\n    parser.add_argument(\n        \"--landscape-dir\",\n        type=os.path.abspath,\n        help=\"Landscape analysis directory (default: [workdir]/landscape.[epoch])\",\n    )\n    parser.add_argument(\n        \"-o\",\n        \"--outdir\",\n        type=os.path.abspath,\n        help=\"Output directory (default: [workdir]/landscape.[epoch]/landscape_full)\",\n    )\n    parser.add_argument(\n        \"--seed\", default=0, type=int, help=\"Random seed (default: %(default)s)\"\n    )\n\n    group = parser.add_argument_group(\"Volume generation arguments\")\n    group.add_argument(\n        \"-N\",\n        \"--training-volumes\",\n        type=int,\n        default=10000,\n        help=\"Number of training volumes to generate (default: %(default)s)\",\n    )\n    group.add_argument(\"--flip\", action=\"store_true\", help=\"Flip handedness\")\n    group.add_argument(\n        \"-d\",\n        \"--downsample\",\n        type=int,\n        default=128,\n        help=\"Downsample volumes to this box size (pixels) (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--skip-vol\", action=\"store_true\", help=\"Skip generation of volumes\"\n    )\n\n    group = parser.add_argument_group(\"Volume mapping arguments\")\n    group.add_argument(\n        \"--batch-size\",\n        type=int,\n        default=64,\n        metavar=\"N\",\n        help=\"input batch size for training (default: 64)\",\n    )\n    group.add_argument(\n        \"--test-batch-size\",\n        type=int,\n        default=1000,\n        metavar=\"N\",\n        help=\"input batch size for testing (default: 1000)\",\n    )\n    group.add_argument(\n        \"--epochs\",\n        type=int,\n        default=200,\n        metavar=\"N\",\n        help=\"number of epochs to train (default: 200)\",\n    )\n    group.add_argument(\n        \"--lr\",\n        type=float,\n        default=1e-4,\n        metavar=\"LR\",\n        help=\"learning rate (default: 1e-4)\",\n    )\n    group.add_argument(\n        \"--dim\",\n        type=int,\n        default=512,\n        metavar=\"N\",\n        help=\"MLP hidden layer dimension (default: 512)\",\n    )\n    group.add_argument(\n        \"--layers\",\n        type=int,\n        default=3,\n        metavar=\"N\",\n        help=\"MLP number of hidden layers (default: 3)\",\n    )\n\n    group = parser.add_argument_group(\"Volume PC clustering arguments\")\n    group.add_argument(\n        \"--num-neighbors\",\n        type=int,\n        default=50,\n        metavar=\"K\",\n        help=\"number of nearest neighbors to consider (default: 30)\",\n    )\n    group.add_argument(\n        \"--resolution\",\n        type=float,\n        default=1.5,\n        help=\"Leiden resolution (default: 1.5)\",\n    )\n\n\ndef train(model, device, train_loader, optimizer, epoch):\n    model.train()\n    for batch_idx, (data, target) in enumerate(train_loader):\n        data, target = data.to(device), target.to(device)\n        optimizer.zero_grad()\n        output = model(data)\n        loss = F.mse_loss(output, target)\n        loss.backward()\n        optimizer.step()\n        if batch_idx % 10 == 0:\n            logger.info(\n                \"Train Epoch: {} [ {}/{} ({:.0f}%) ]\\tLoss: {:.6f}\".format(\n                    epoch,\n                    batch_idx * len(data),\n                    len(train_loader.dataset),\n                    100.0 * batch_idx / len(train_loader),\n                    loss.item(),\n                )\n            )\n\n\ndef test(model, device, test_loader):\n    model.eval()\n    test_loss = 0\n    with torch.no_grad():\n        for data, target in test_loader:\n            data, target = data.to(device), target.to(device)\n            output = model(data)\n            test_loss += (\n                len(data) * F.mse_loss(output, target).item()\n            )  # sum up batch loss\n\n    test_loss /= len(test_loader.dataset)\n\n    logger.info(f\"\\nTest set: Average loss: {test_loss:.4f}\\n\")\n\n\nclass MyDataset(Dataset):\n    def __init__(self, x, y):\n        assert len(x) == len(y)\n        self.x = x\n        self.y = y\n\n    def __len__(self):\n        return len(self.x)\n\n    def __getitem__(self, idx):\n        return self.x[idx], self.y[idx]\n\n\ndef generate_and_map_volumes(zfile, cfg, weights, mask_mrc, pca_obj_pkl, outdir, args):\n    # Sample z\n    logger.info(f\"Sampling {args.training_volumes} particles from {zfile}\")\n    np.random.seed(args.seed)\n    z_all = utils.load_pkl(zfile)\n    ind = np.array(\n        sorted(np.random.choice(len(z_all), args.training_volumes, replace=False))\n    )  # type: ignore\n    z_sample = z_all[ind]\n    utils.save_pkl(z_sample, os.path.join(outdir, \"z.sampled.pkl\"))\n    utils.save_pkl(ind, os.path.join(outdir, \"ind.sampled.pkl\"))\n    logger.info(f\"Saved {os.path.join(outdir, 'z.sampled.pkl')}\")\n\n    # Set the device\n    # if torch.cuda.is_available():\n    #     torch.set_default_tensor_type(torch.cuda.FloatTensor)  # type: ignore\n\n    cfg = config.update_config_v1(cfg)\n    logger.info(\"Loaded configuration:\")\n    pprint.pprint(cfg)\n    D = cfg[\"lattice_args\"][\"D\"]  # image size + 1\n\n    # Load landscape analysis inputs\n    mask = np.array(ImageSource.from_file(mask_mrc).images().cpu())\n    assert isinstance(mask, np.ndarray)\n    mask = mask.astype(bool)\n    if args.downsample:\n        assert mask.shape == (args.downsample,) * 3\n    else:\n        assert mask.shape == (D - 1, D - 1, D - 1)\n\n    # Load model weights based on whether using encoder or autodecoder\n    logger.info(f\"{mask.sum()} voxels in the mask\")\n    logger.info(\"Loading weights from {}\".format(weights))\n    device = torch.device(\"cuda\" if torch.cuda.is_available() else \"cpu\")\n\n    # cryodrgn abinit models\n    if \"data_norm_mean\" in cfg:\n        checkpoint = torch.load(weights, weights_only=False)\n        hypervolume_params = checkpoint[\"hypervolume_params\"]\n        hypervolume = HyperVolume(**hypervolume_params)\n        hypervolume.load_state_dict(checkpoint[\"hypervolume_state_dict\"])\n        hypervolume.eval()\n        hypervolume.to(device)\n        lattice = Lattice(\n            checkpoint[\"hypervolume_params\"][\"resolution\"],\n            extent=0.5,\n            device=device,\n        )\n        norm = cfg[\"data_norm_mean\"], cfg[\"data_norm_std\"]\n        zdim = checkpoint[\"hypervolume_params\"][\"z_dim\"]\n        radius_mask = (\n            checkpoint[\"output_mask_radius\"]\n            if \"output_mask_radius\" in checkpoint\n            else None\n        )\n\n        def eval_volume_method(lattice, **eval_args):\n            if not isinstance(lattice, Lattice):\n                lattice = Lattice(eval_args[\"D\"], extent=0.5, device=device)\n\n            return eval_volume_method_ai(\n                hypervolume,\n                lattice,\n                norm=norm,\n                z_dim=zdim,\n                zval=eval_args[\"zval\"],\n                radius=radius_mask if radius_mask is not None else None,\n            )\n\n    # cryodrgn train_dec models\n    elif \"encode_mode\" in cfg[\"model_args\"]:\n        model, lattice = HetOnlyVAE.load(cfg, weights, device)\n        norm = [float(x) for x in cfg[\"dataset_args\"][\"norm\"]]\n        model.decoder.to(device)\n        model.decoder.eval()\n        eval_volume_method = model.decoder.eval_volume\n\n    # cryodrgn train_nn, train_vae, abinit_homo_old, abinit_het_old models\n    else:\n        lattice = Lattice(D, extent=cfg[\"lattice_args\"][\"extent\"], device=device)\n        norm = [float(x) for x in cfg[\"dataset_args\"][\"norm\"]]\n        activation = {\"relu\": nn.ReLU, \"leaky_relu\": nn.LeakyReLU}[\n            cfg[\"model_args\"][\"activation\"]\n        ]\n        decoder = get_decoder(\n            3 + cfg[\"model_args\"][\"zdim\"],\n            D,\n            cfg[\"model_args\"][\"layers\"],\n            cfg[\"model_args\"][\"dim\"],\n            cfg[\"model_args\"][\"domain\"],\n            cfg[\"model_args\"][\"pe_type\"],\n            enc_dim=cfg[\"model_args\"][\"pe_dim\"],\n            activation=activation,\n            feat_sigma=cfg[\"model_args\"][\"feat_sigma\"],\n        )\n        decoder.to(device)\n        decoder.eval()\n        eval_volume_method = decoder.eval_volume\n\n    # Set z and generate volumes\n    pca = utils.load_pkl(pca_obj_pkl)\n    z = z_sample.astype(np.float32)\n    logger.info(f\"Generating {len(z)} volume embeddings\")\n    t1 = dt.now()\n\n    def generate_embeddings(i_list, z_list):\n        embedding_list = list()\n\n        for i, zz in zip(i_list, z_list):\n            if (i + 1) % 100 == 0:\n                logger.info(f\"Generating volume {i + 1} of {len(z)}\")\n\n            if args.downsample:\n                vol = eval_volume_method(\n                    lattice.get_downsample_coords(args.downsample + 1),\n                    D=args.downsample + 1,\n                    extent=lattice.extent * (args.downsample / (D - 1)),\n                    norm=norm,\n                    zval=zz,\n                )\n            else:\n                vol = eval_volume_method(\n                    lattice,\n                    D=lattice.D,\n                    extent=lattice.extent,\n                    norm=norm,\n                    zval=zz,\n                )\n            if args.flip:\n                vol = vol.flip([0])\n\n            embedding_list.append(\n                pca.transform(vol.cpu()[torch.tensor(mask).bool()].reshape(1, -1))\n            )\n\n        return np.concatenate(embedding_list, axis=0)\n\n    embeddings = generate_embeddings(list[int](range(len(z))), z)\n    embeddings = np.array(embeddings).reshape(len(z), -1).astype(np.float32)\n    td = dt.now() - t1\n    logger.info(f\"Finished generating {args.training_volumes} volumes in {td}\")\n\n    return z, embeddings\n\n\ndef train_model(x, y, outdir, zfile, args):\n    use_cuda = torch.cuda.is_available()\n    torch.manual_seed(args.seed)\n    device = torch.device(\"cuda\" if use_cuda else \"cpu\")\n\n    train_kwargs = {\"batch_size\": args.batch_size}\n    test_kwargs = {\"batch_size\": args.test_batch_size}\n    if use_cuda:\n        cuda_kwargs = {\n            \"num_workers\": 0,\n            \"shuffle\": True,\n            \"collate_fn\": lambda x: tuple(x_.to(device) for x_ in default_collate(x)),\n        }\n        train_kwargs.update(cuda_kwargs)\n        test_kwargs.update(cuda_kwargs)\n\n    # Load dataset\n    x_train, x_test, y_train, y_test = train_test_split(\n        x, y, test_size=0.25, random_state=args.seed\n    )\n\n    train_dataset = MyDataset(x_train, y_train)\n    test_dataset = MyDataset(x_test, y_test)\n\n    train_loader = DataLoader(train_dataset, **train_kwargs)\n    test_loader = DataLoader(test_dataset, **test_kwargs)\n\n    model = ResidLinearMLP(x.shape[1], args.layers, args.dim, y.shape[1], nn.ReLU).to(\n        device\n    )\n    logger.info(model)\n    optimizer = torch.optim.Adam(model.parameters(), lr=args.lr)\n\n    # Train\n    for epoch in range(1, args.epochs + 1):\n        train(model, device, train_loader, optimizer, epoch)\n        test(model, device, test_loader)\n\n    # Evaluate\n    model.eval()\n    yhat_all = list()\n    eval_dataset = utils.load_pkl(zfile).astype(np.float32)\n    with torch.no_grad():\n        for x in np.array_split(eval_dataset, args.test_batch_size):\n            x = torch.tensor(x, device=device)\n            yhat = model(x)\n            yhat_all.append(yhat.detach().cpu().numpy())\n\n    yhat_all = np.concatenate(yhat_all)\n    torch.save(model.state_dict(), os.path.join(outdir, \"model.pt\"))\n\n    return yhat_all\n\n\ndef choose_cmap(M):\n    if M <= 10:\n        cmap = \"tab10\"\n    elif M <= 20:\n        cmap = \"tab20\"\n    else:\n        cmap = ListedColormap(sns.color_palette(\"husl\").as_hex())\n    return cmap\n\n\ndef get_colors_for_cmap(cmap, M):\n    if M <= 20:\n        colors = plt.cm.get_cmap(cmap)(np.arange(M) / (np.ceil(M / 10) * 10))\n    else:\n        colors = plt.cm.get_cmap(cmap)(np.linspace(0, 1, M))\n    return colors\n\n\ndef main(args: argparse.Namespace) -> None:\n    t1 = dt.now()\n    logger.info(args)\n\n    E = args.epoch\n    workdir = args.workdir\n    if not os.path.exists(workdir):\n        raise FileNotFoundError(f\"Work directory {workdir} not found!\")\n\n    zfile = os.path.join(workdir, f\"z.{E}.pkl\")\n    weights = os.path.join(workdir, f\"weights.{E}.pkl\")\n    cfg_file = os.path.join(workdir, \"config.yaml\")\n    cfg = config.load(cfg_file)\n    landscape_dir = (\n        os.path.join(workdir, f\"landscape.{E}\")\n        if args.landscape_dir is None\n        else args.landscape_dir\n    )\n    if args.outdir is None:\n        outdir = os.path.join(landscape_dir, \"landscape_full\")\n    else:\n        outdir = args.outdir\n\n    mask_mrc = os.path.join(landscape_dir, \"mask.mrc\")\n    pca_obj_pkl = os.path.join(landscape_dir, \"vol_pca_obj.pkl\")\n    assert os.path.exists(\n        mask_mrc\n    ), f\"{mask_mrc} missing. Did you run cryodrgn analyze_landscape?\"\n    assert os.path.exists(\n        pca_obj_pkl\n    ), f\"{pca_obj_pkl} missing. Did you run cryodrgn analyze_landscape?\"\n\n    cluster_folder = [\n        p for p in os.listdir(landscape_dir) if p.startswith(\"sketch_clustering_\")\n    ]\n    if len(cluster_folder) == 0:\n        raise RuntimeError(\n            \"No clustering folders `sketch_clustering_` found. \"\n            \"Did you run cryodrgn analyze_landscape?\"\n        )\n    cluster_folder = cluster_folder[0]\n    link_method, M = cluster_folder.split(\"_\")[-2:]\n\n    logger.info(f\"Saving results to {outdir}\")\n    if not os.path.exists(outdir):\n        os.mkdir(outdir)\n\n    embeddings_pkl = os.path.join(outdir, \"vol_pca_sampled.pkl\")\n    z_sampled_pkl = os.path.join(outdir, \"z.sampled.pkl\")\n    if args.skip_vol:\n        assert os.path.exists(\n            embeddings_pkl\n        ), f\"{embeddings_pkl} missing. Can't use --skip-vol\"\n        assert os.path.exists(\n            z_sampled_pkl\n        ), f\"{z_sampled_pkl} missing. Can't use --skip-vol\"\n        embeddings = utils.load_pkl(embeddings_pkl).astype(np.float32)\n        z = utils.load_pkl(z_sampled_pkl)\n    else:\n        z, embeddings = generate_and_map_volumes(\n            zfile, cfg, weights, mask_mrc, pca_obj_pkl, outdir, args\n        )\n        utils.save_pkl(embeddings, embeddings_pkl)\n\n    # Train model\n    embeddings_all = train_model(z, embeddings, outdir, zfile, args)\n    utils.save_pkl(embeddings_all, os.path.join(outdir, \"vol_pca_all.pkl\"))\n\n    # Run UMAP\n    logger.info(\"Running UMAP...\")\n    reducer = umap.UMAP(n_neighbors=args.num_neighbors)\n    umap_emb = reducer.fit_transform(embeddings_all)\n    utils.save_pkl(umap_emb, os.path.join(outdir, \"umap_vol_pca.pkl\"))\n\n    logger.info(\"Running clustering...\")\n    g = utils.get_igraph_from_adjacency(reducer.graph_)\n\n    # Run Leiden clustering\n    part = g.community_leiden(\n        resolution=args.resolution,\n        weights=\"weight\",\n        objective_function=\"modularity\",\n    )\n\n    clustering_dir = os.path.join(outdir, \"full_clustering\")\n    # Save clustering results\n    logger.info(f\"Saving results to {clustering_dir}\")\n    if not os.path.exists(f\"{clustering_dir}\"):\n        os.mkdir(f\"{clustering_dir}\")\n\n    cluster_labels = np.array(part.membership, dtype=np.int32) + 1\n    utils.save_pkl(cluster_labels, os.path.join(clustering_dir, \"cluster_labels.pkl\"))\n    num_clusters = max(cluster_labels)\n\n    # Save plots\n    logger.info(\"Saving plots...\")\n\n    # Plot UMAP hexbins\n    try:\n        g = sns.jointplot(x=umap_emb[:, 0], y=umap_emb[:, 1], kind=\"hex\", height=4)\n        g.ax_joint.set_xlabel(\"UMAP1\")\n        g.ax_joint.set_ylabel(\"UMAP2\")\n        plt.tight_layout()\n        plt.savefig(os.path.join(outdir, \"umap_vol_pca_hexbin.png\"))\n        plt.close()\n    except ZeroDivisionError:\n        logger.warning(\"Data too small to generate UMAP hexbins!\")\n\n    # Plot UMAP scatter with clusters\n    plt.figure(figsize=(10, 10))\n    cmap = choose_cmap(num_clusters)\n    colors = get_colors_for_cmap(cmap, num_clusters)\n    for i in range(1, num_clusters + 1):\n        c = umap_emb[np.where(cluster_labels == i)]\n        plt.scatter(\n            c[:, 0],\n            c[:, 1],\n            label=i,\n            color=colors[i - 1],\n            s=0.3,\n            alpha=0.5,\n            rasterized=True,\n        )\n    plt.legend(markerscale=5)\n    plt.xlabel(\"UMAP1\")\n    plt.ylabel(\"UMAP2\")\n    plt.savefig(f\"{clustering_dir}/umap.png\")\n    plt.close()\n\n    # Plot landscape\n    g = sns.jointplot(\n        x=embeddings_all[:, 0], y=embeddings_all[:, 1], kind=\"hex\", height=4\n    )\n    g.ax_joint.set_xlabel(\"Volume PC1\")\n    g.ax_joint.set_ylabel(\"Volume PC2\")\n    plt.subplots_adjust(\n        left=0.2, right=0.8, top=0.8, bottom=0.2\n    )  # shrink fig so cbar is visible\n    # make new ax object for the cbar\n    cbar_ax = g.fig.add_axes([0.85, 0.25, 0.03, 0.4])  # x, y, width, height\n    plt.colorbar(cax=cbar_ax)\n    plt.savefig(f\"{outdir}/volpca_landscape.png\")\n    plt.close()\n\n    # Copy viz notebook\n    out_ipynb = os.path.join(landscape_dir, \"cryoDRGN_analyze_landscape.ipynb\")\n    template_dir = os.path.join(CRYODRGN_ROOT, \"templates\")\n    if not os.path.exists(out_ipynb):\n        logger.info(\"Creating jupyter notebook...\")\n        ipynb = os.path.join(template_dir, \"cryoDRGN_analyze_landscape_template.ipynb\")\n        shutil.copyfile(ipynb, out_ipynb)\n    else:\n        logger.info(f\"{out_ipynb} already exists. Skipping\")\n\n    # Lazily look at the beginning of the notebook for the epoch number to update\n    with open(out_ipynb, \"r\") as f:\n        filter_ntbook = nbformat.read(f, as_version=nbformat.NO_CONVERT)\n\n    kmeans_lbls = [\n        f.split(\"kmeans\")[1]\n        for f in os.listdir(landscape_dir)\n        if f.startswith(\"kmeans\") and os.path.isdir(os.path.join(landscape_dir, f))\n    ]\n    K = max(int(x) for x in kmeans_lbls if x.isnumeric())\n\n    for cell in filter_ntbook[\"cells\"]:\n        cell[\"source\"] = cell[\"source\"].replace(\"EPOCH = None\", f\"EPOCH = {args.epoch}\")\n        cell[\"source\"] = cell[\"source\"].replace(\n            \"WORKDIR = None\", f'WORKDIR = \"{args.workdir}\"'\n        )\n        cell[\"source\"] = cell[\"source\"].replace(\"K = None\", f\"K = {K}\")\n        cell[\"source\"] = cell[\"source\"].replace(\"M = None\", f\"M = {M}\")\n        cell[\"source\"] = cell[\"source\"].replace(\n            \"linkage = None\", f'linkage = \"{link_method}\"'\n        )\n        cell[\"source\"] = cell[\"source\"].replace(\n            \"landscape_dir = f'{WORKDIR}/landscape.{EPOCH}'\",\n            f\"landscape_dir = '{landscape_dir}'\",\n        )\n\n    with open(out_ipynb, \"w\") as f:\n        nbformat.write(filter_ntbook, f)\n\n    logger.info(out_ipynb)\n    logger.info(f\"Finished in {dt.now()-t1}\")\n"
  },
  {
    "path": "cryodrgn/commands/backproject_voxel.py",
    "content": "\"\"\"Voxel-based backprojection to reconstruct a volume as well as half-maps.\n\nThis command performs volume reconstruction on the given image stack using voxel-based\nbackprojection applied to as well as the given poses. Unless instructed otherwise,\nit will also produce volumes using the images in each half of the dataset, along with\ncalculating an FSC curve between these two half-map reconstructions.\nAll outputs will be placed in the folder specified.\n\nExample usage\n-------------\n$ cryodrgn backproject_voxel particles.128.mrcs \\\n                             --ctf ctf.pkl --poses pose.pkl -o backproject-results/\n\n# Use `--lazy` for large datasets to reduce memory usage and avoid OOM errors\n$ cryodrgn backproject_voxel particles.256.mrcs --ctf ctf.pkl --poses pose.pkl \\\n                             --ind good_particles.pkl -o backproject-256/ --lazy\n\n# `--first` is also a good tool for doing a quick initial reconstruction with only the\n# first <x> images in the given stack\n# Here we also avoid calculating FSCs between the half-maps at the end\n$ cryodrgn backproject_voxel particles.196.mrcs --ctf ctf.pkl --poses pose.pkl \\\n                             -o backproject-196/ --lazy --first=10000\n\n# `--tilt` is required for subtomogram datasets; you can further control how many tilts\n# are used per particle using `--ntilts`\n# `--datadir` is generally required when using .star or .cs particle inputs\n$ cryodrgn backproject_voxel particles_from_M.star --datadir subtilts/128/ \\\n                             --ctf ctf.pkl --poses pose.pkl \\\n                             -o backproject-tilt/ --lazy --tilt --ntilts 5\n\n\"\"\"\nimport argparse\nimport os\nimport time\nimport numpy as np\nimport torch\nimport logging\nfrom cryodrgn import ctf, dataset, fft, utils\nfrom cryodrgn.lattice import Lattice\nfrom cryodrgn.pose import PoseTracker\nfrom cryodrgn.commands_utils.fsc import calculate_cryosparc_fscs\nfrom cryodrgn.source import write_mrc\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    \"\"\"The command-line arguments for use with `cryodrgn backproject_voxel`.\"\"\"\n\n    parser.add_argument(\n        \"particles\",\n        type=os.path.abspath,\n        help=\"Input particles (.mrcs, .star, .cs, or .txt)\",\n    )\n    parser.add_argument(\n        \"--poses\", type=os.path.abspath, required=True, help=\"Image poses (.pkl)\"\n    )\n    parser.add_argument(\n        \"--ctf\",\n        metavar=\"pkl\",\n        type=os.path.abspath,\n        help=\"CTF parameters (.pkl) for phase flipping images\",\n    )\n    parser.add_argument(\n        \"--outdir\",\n        \"-o\",\n        type=os.path.abspath,\n        required=True,\n        help=\"New or existing folder in which outputs will be \" \"placed\",\n    )\n    parser.add_argument(\n        \"--no-half-maps\",\n        action=\"store_false\",\n        help=\"Don't produce half-maps and FSCs.\",\n        dest=\"half_maps\",\n    )\n    parser.add_argument(\n        \"--no-fsc-vals\",\n        action=\"store_false\",\n        help=\"Don't calculate FSCs, but still produce half-maps.\",\n        dest=\"fsc_vals\",\n    )\n    parser.add_argument(\n        \"-b\",\n        \"--batch-size\",\n        type=int,\n        default=1000,\n        help=\"Number of images to process in each batch (default: %(default)s)\",\n    )\n\n    parser.add_argument(\"--ctf-alg\", type=str, choices=(\"flip\", \"mul\"), default=\"mul\")\n    parser.add_argument(\n        \"--reg-weight\",\n        type=float,\n        default=1.0,\n        help=\"Add this value times the mean weight to the weight map to regularize the\"\n        \"volume, reducing noise.\\nAlternatively, you can set --output-sumcount, and \"\n        \"then use `cryodrgn_utils regularize_backproject` on the\"\n        \".sums and .counts files to try different regularization constants post hoc.\\n\"\n        \"(default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--output-sumcount\",\n        action=\"store_true\",\n        help=\"Output voxel sums and counts so that different regularization weights \"\n        \"can be applied post hoc, with `cryodrgn_utils regularize_backproject`.\",\n    )\n\n    group = parser.add_argument_group(\"Dataset loading options\")\n    group.add_argument(\n        \"--uninvert-data\",\n        dest=\"invert_data\",\n        action=\"store_false\",\n        help=\"Do not invert data sign\",\n    )\n    group.add_argument(\n        \"--datadir\",\n        type=os.path.abspath,\n        help=\"Path prefix to particle stack files if loading \"\n        \"relative stack paths from a .star or .cs file\",\n    )\n    group.add_argument(\n        \"--lazy\",\n        action=\"store_true\",\n        help=\"Lazy loading if full dataset is too large to fit in memory\",\n    )\n    group.add_argument(\n        \"--ind\",\n        type=os.path.abspath,\n        metavar=\"PKL\",\n        help=\"Filter particles by these indices before starting backprojection\",\n    )\n    group.add_argument(\n        \"--first\",\n        type=int,\n        help=\"Backproject using only the first N images (default: all images)\",\n    )\n    parser.add_argument(\n        \"--log-interval\",\n        type=str,\n        default=\"5000\",\n        help=\"Logging interval in N_IMGS (default: %(default)s)\",\n    )\n\n    group = parser.add_argument_group(\"Tilt series options\")\n    group.add_argument(\n        \"--tilt\",\n        action=\"store_true\",\n        help=\"Flag to treat data as a tilt series from cryo-ET\",\n    )\n    group.add_argument(\n        \"--ntilts\",\n        type=int,\n        default=10,\n        help=\"Number of tilts per particle to backproject (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--force-ntilts\",\n        action=\"store_true\",\n        dest=\"force_ntilts\",\n        help=\"Automatically keep only particles with ≥ --ntilts tilts\",\n    )\n    group.add_argument(\n        \"-d\",\n        \"--dose-per-tilt\",\n        type=float,\n        help=\"Expected dose per tilt (electrons/A^2 per tilt) (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"-a\",\n        \"--angle-per-tilt\",\n        type=float,\n        default=3,\n        help=\"Tilt angle increment per tilt in degrees (default: %(default)s)\",\n    )\n\n\ndef add_slice(volume, counts, ff_coord, ff, D, ctf_mul):\n    d2 = int(D / 2)\n    res = volume.shape[0]\n    use_coord = ff_coord.transpose(0, 2).clip(-d2, d2)\n    xf, yf, zf = use_coord.floor().long()\n    xc, yc, zc = use_coord.ceil().long()\n\n    def add_for_corner(xi, yi, zi):\n        dist = torch.stack([xi, yi, zi]).float() - use_coord\n        wvals = 1 - dist.pow(2).sum(0).pow(0.5).T\n        wvals[wvals < 0] = 0\n        vol_add = wvals * ff * ctf_mul\n        cnt_add = wvals * ctf_mul**2\n        flat_idx = (\n            (zi.T.flatten() + d2) * res**2\n            + (yi.T.flatten() + d2) * res\n            + (xi.T.flatten() + d2)\n        )\n        volume.put_(flat_idx, vol_add.flatten(), accumulate=True)\n        counts.put_(flat_idx, cnt_add.flatten(), accumulate=True)\n\n    add_for_corner(xf, yf, zf)\n    add_for_corner(xc, yf, zf)\n    add_for_corner(xf, yc, zf)\n    add_for_corner(xf, yf, zc)\n    add_for_corner(xc, yc, zf)\n    add_for_corner(xf, yc, zc)\n    add_for_corner(xc, yf, zc)\n    add_for_corner(xc, yc, zc)\n\n\ndef regularize_volume(\n    volume: torch.Tensor, counts: torch.Tensor, reg_weight: float\n) -> torch.Tensor:\n    regularized_counts = counts + reg_weight * counts.mean()\n    regularized_counts *= counts.mean() / regularized_counts.mean()\n    reg_volume = volume / regularized_counts\n\n    return fft.ihtn_center(reg_volume[0:-1, 0:-1, 0:-1].cpu())\n\n\ndef main(args: argparse.Namespace) -> None:\n    t1 = time.time()\n    logger.info(args)\n    os.makedirs(args.outdir, exist_ok=True)\n\n    # Set the device for doing computation on (GPU if available)\n    use_cuda = torch.cuda.is_available()\n    device = torch.device(\"cuda\" if use_cuda else \"cpu\")\n    logger.info(\"Use cuda {}\".format(use_cuda))\n    if not use_cuda:\n        logger.warning(\"WARNING: No GPUs detected\")\n\n    # Generate indices if forcing ntilts and save them to the given file\n    if args.force_ntilts:\n        if not args.tilt:\n            raise ValueError(\"--force-ntilts is only supported for tilt series data!\")\n        if args.ind is not None:\n            raise ValueError(\"--force-ntilts overrides --ind!\")\n        logger.info(\n            f\"Filtering to particles with ≥ {args.ntilts} tilts (–force-ntilts)\"\n        )\n\n        pt, _ = dataset.TiltSeriesData.parse_particle_tilt(args.particles)\n        counts = [len(tilt_list) for tilt_list in pt]\n        valid_particles = np.where(np.array(counts) >= args.ntilts)[0]\n        if valid_particles.size == 0:\n            raise ValueError(f\"No particles have at least {args.ntilts} tilts.\")\n        idx_file = os.path.join(args.outdir, f\"indices_force_ntilts_{args.ntilts}.pkl\")\n        utils.save_pkl(valid_particles.astype(int), idx_file)\n        logger.info(f\"→ saved {valid_particles.size} particle IDs to {idx_file}\")\n        args.ind = idx_file\n\n    # Load the filtering indices and the image dataset to use for backprojection\n    if args.ind is not None:\n        if args.tilt:\n            particle_ind = utils.load_pkl(args.ind).astype(int)\n            pt, tp = dataset.TiltSeriesData.parse_particle_tilt(args.particles)\n            tilt_ind = dataset.TiltSeriesData.particles_to_tilts(pt, particle_ind)\n            indices = tilt_ind\n        else:\n            indices = utils.load_pkl(args.ind).astype(int)\n    else:\n        indices = None\n\n    if args.tilt:\n        assert (\n            args.dose_per_tilt is not None\n        ), \"Argument --dose-per-tilt is required for backprojecting tilt series data\"\n        data = dataset.TiltSeriesData(\n            args.particles,\n            ntilts=None,\n            norm=(0, 1),\n            invert_data=args.invert_data,\n            datadir=args.datadir,\n            ind=indices,\n            lazy=args.lazy,\n            dose_per_tilt=args.dose_per_tilt,\n            angle_per_tilt=args.angle_per_tilt,\n            device=device,\n        )\n    else:\n        data = dataset.ImageDataset(\n            mrcfile=args.particles,\n            norm=(0, 1),\n            invert_data=args.invert_data,\n            datadir=args.datadir,\n            ind=indices,\n            lazy=args.lazy,\n        )\n\n    D = data.D\n    lattice = Lattice(D, extent=D // 2, device=device)\n    posetracker = PoseTracker.load(args.poses, data.N, D, None, indices, device=device)\n\n    if args.ctf is not None:\n        logger.info(f\"Loading ctf params from {args.ctf}\")\n        ctf_params = ctf.load_ctf_for_training(D - 1, args.ctf)\n\n        if indices is not None:\n            ctf_params = ctf_params[indices]\n        if args.tilt:\n            ctf_params = np.concatenate(\n                (ctf_params, data.ctfscalefactor.reshape(-1, 1)), axis=1  # type: ignore\n            )\n        ctf_params = torch.tensor(ctf_params, device=device)\n\n    else:\n        ctf_params = None\n\n    Apix = float(ctf_params[0, 0]) if ctf_params is not None else 1.0\n    voltage = float(ctf_params[0, 4]) if ctf_params is not None else None\n    data.voltage = voltage\n    lattice_mask = lattice.get_circular_mask(D // 2)\n    mask_size = lattice_mask.sum().item()\n\n    # Initialize tensors that will store backprojection results\n    volume_full = torch.zeros((D, D, D), device=device)\n    counts_full = torch.zeros((D, D, D), device=device)\n    volume_half1 = torch.zeros((D, D, D), device=device)\n    counts_half1 = torch.zeros((D, D, D), device=device)\n    volume_half2 = torch.zeros((D, D, D), device=device)\n    counts_half2 = torch.zeros((D, D, D), device=device)\n\n    # Determine which images to backproject if only using the first N images from the\n    # stack or the best N tilts per particle according to CTF scalefactor\n    img_iterator = range(data.N)\n    if args.tilt:\n        use_tilts = set(range(args.ntilts))\n        img_iterator = [\n            ii for ii in img_iterator if int(data.tilt_numbers[ii].item()) in use_tilts\n        ]\n    else:\n        img_iterator = list(img_iterator)\n\n    if args.first:\n        img_iterator = img_iterator[: args.first]\n\n    # Figure out how often we are going to report progress w.r.t. images processed\n    Nimg = len(img_iterator)\n    Npart = 0 if args.tilt else Nimg\n    if args.log_interval == \"auto\":\n        log_interval = max(round((Nimg // 100), -2), 100)\n    elif args.log_interval.isnumeric():\n        log_interval = int(args.log_interval)\n    else:\n        raise ValueError(\n            f\"Unrecognized argument for --log-interval: `{args.log_interval}`\\n\"\n            f\"Given value must be an integer or the label 'auto'!\"\n        )\n\n    # Training loop over batches of images from the dataset\n    img_count = 0\n    half_odd = False\n    while img_iterator:\n        img_idxs = img_iterator[: args.batch_size]\n        img_iterator = img_iterator[args.batch_size :]\n        B = len(img_idxs)\n        img_count += B\n        if args.tilt:\n            Npart += len(set([data.get_tilt_particle(img_idx) for img_idx in img_idxs]))\n\n        if (img_count % log_interval) < B:\n            logger.info(f\"fimage {img_count:,d} — {(img_count / Nimg * 100):.1f}% done\")\n\n        ff = data.get_tilt(img_idxs) if args.tilt else data[img_idxs]\n        assert isinstance(ff, dict)\n        ff = ff[\"y\"].to(device)\n        ff = ff.view(-1, D**2).to(device)[:, lattice_mask]\n        rot, trans = posetracker.get_pose(img_idxs)\n        rot = rot.to(device)\n        if trans is not None:\n            trans = trans.to(device)\n\n        if ctf_params is not None:\n            freqs = lattice.freqs2d.unsqueeze(0).expand(\n                B, *lattice.freqs2d.shape\n            ) / ctf_params[img_idxs, 0].view(B, 1, 1)\n            c = ctf.compute_ctf(\n                freqs, *torch.split(ctf_params[img_idxs, 1:], 1, 1)\n            ).view(B, -1)[:, lattice_mask]\n\n            if args.ctf_alg == \"flip\":\n                ff *= c.sign()\n                ctf_mul = torch.tensor(np.tile(1, (B, mask_size)), device=device)\n            else:\n                ctf_mul = c\n\n        else:\n            ctf_mul = torch.tensor(np.tile(1, (B, mask_size)), device=device)\n\n        if trans is not None:\n            ff = lattice.translate_ht(ff, trans.unsqueeze(1), lattice_mask).view(B, -1)\n\n        if args.tilt:\n            for i in range(B):\n                dose_filters = data.get_dose_filters([img_idxs[i]], lattice, Apix)[0]\n                ctf_mul[i] *= dose_filters[lattice_mask]\n\n        # Accumulate backprojection results for this batch to the variables storing the\n        # final results for the full dataset as well as the half-maps if applicable\n        ff_coord = lattice.coords[lattice_mask] @ rot\n        add_slice(volume_full, counts_full, ff_coord, ff, D, ctf_mul)\n        if args.half_maps:\n            even_idx = 1 if half_odd else 0\n            odd_idx = 0 if half_odd else 1\n            if not half_odd or B > 1:\n                add_slice(\n                    volume_half1,\n                    counts_half1,\n                    ff_coord[even_idx::2],\n                    ff[even_idx::2],\n                    D,\n                    ctf_mul[even_idx::2],\n                )\n            if half_odd or B > 1:\n                add_slice(\n                    volume_half2,\n                    counts_half2,\n                    ff_coord[odd_idx::2],\n                    ff[odd_idx::2],\n                    D,\n                    ctf_mul[odd_idx::2],\n                )\n\n            # When the number of images in the batch is odd, the first image in the\n            # next batch will accumulate to the other half-map and vice versa\n            if B % 2 == 1:\n                half_odd = not half_odd\n\n    td = time.time() - t1\n    img_avg = td / Nimg\n    if args.tilt:\n        logger.info(\n            f\"Backprojected {Nimg:,d} tilts from {Npart:,d} particles in {td:.2f}s \"\n            f\"({img_avg:4f}s per tilt image)\"\n        )\n    else:\n        logger.info(\n            f\"Backprojected {Nimg:,d} images in {td:.2f}s ({img_avg:4f}s per image)\"\n        )\n\n    counts_full[counts_full == 0] = 1\n    counts_half1[counts_half1 == 0] = 1\n    counts_half2[counts_half2 == 0] = 1\n    if args.output_sumcount:\n        sums_fl = os.path.join(args.outdir, \"backproject.sums\")\n        counts_fl = os.path.join(args.outdir, \"backproject.counts\")\n        write_mrc(sums_fl, volume_full.cpu().numpy(), Apix=Apix)\n        write_mrc(counts_fl, counts_full.cpu().numpy(), Apix=Apix)\n\n    volume_full = regularize_volume(volume_full, counts_full, args.reg_weight)\n    vol_fl = os.path.join(args.outdir, \"backproject.mrc\")\n    write_mrc(vol_fl, np.array(volume_full).astype(\"float32\"), Apix=Apix)\n\n    # Create the half-maps, calculate the FSC curve between them, and save both to file\n    if args.half_maps:\n        volume_half1 = regularize_volume(volume_half1, counts_half1, args.reg_weight)\n        volume_half2 = regularize_volume(volume_half2, counts_half2, args.reg_weight)\n        half_fl1 = os.path.join(args.outdir, \"half_map_a.mrc\")\n        half_fl2 = os.path.join(args.outdir, \"half_map_b.mrc\")\n        write_mrc(half_fl1, np.array(volume_half1).astype(\"float32\"), Apix=Apix)\n        write_mrc(half_fl2, np.array(volume_half2).astype(\"float32\"), Apix=Apix)\n\n        if args.fsc_vals:\n            out_file = os.path.join(args.outdir, \"fsc-vals.txt\")\n            plot_file = os.path.join(args.outdir, \"fsc-plot.png\")\n            _ = calculate_cryosparc_fscs(\n                volume_full,\n                volume_half1,\n                volume_half2,\n                apix=Apix,\n                out_file=out_file,\n                plot_file=plot_file,\n            )\n"
  },
  {
    "path": "cryodrgn/commands/dashboard.py",
    "content": "\"\"\"Launch a local web dashboard for cryoDRGN interactive analyses.\n\nThe dashboard opens in your browser with a particle explorer (scatter, selection,\noptional thumbnails), pairwise latent panels, the 3-D Latent Space Visualizer, and a command builder.\n\nExample\n-------\n$ cryodrgn dashboard\n$ cryodrgn dashboard 00_trainvae\n$ cryodrgn dashboard 00_trainvae --epoch 30 --port 8080\n$ cryodrgn dashboard 00_trainvae --image-viewer\n$ cryodrgn dashboard 00_trainvae --particle --filter-max 10000\n\"\"\"\n\nfrom __future__ import annotations\n\nimport argparse\nimport logging\nimport webbrowser\nfrom threading import Timer\n\nlogger = logging.getLogger(__name__)\n\n\ndef _configure_dashboard_logging(verbosity: int) -> None:\n    \"\"\"Configure dashboard-related logger levels from ``-v`` count.\n\n    Levels:\n    - 0 (default): quiet; suppress werkzeug internal/request chatter.\n    - 1 (``-v``): dashboard info logs.\n    - 2 (``-vv``): dashboard debug logs.\n    - 3+ (``-vvv``): include werkzeug debug logs.\n    \"\"\"\n\n    verbosity = max(0, int(verbosity or 0))\n    if verbosity <= 0:\n        dashboard_level = logging.WARNING\n        web_level = logging.WARNING\n    elif verbosity == 1:\n        dashboard_level = logging.INFO\n        web_level = logging.WARNING\n    elif verbosity == 2:\n        dashboard_level = logging.DEBUG\n        web_level = logging.INFO\n    else:\n        dashboard_level = logging.DEBUG\n        web_level = logging.DEBUG\n\n    root = logging.getLogger()\n    if not root.handlers:\n        logging.basicConfig(\n            level=min(dashboard_level, web_level),\n            format=\"%(levelname)s:%(name)s:%(message)s\",\n        )\n\n    logging.getLogger(\"cryodrgn.dashboard\").setLevel(dashboard_level)\n    logging.getLogger(__name__).setLevel(dashboard_level)\n    # Default suppression target requested by user.\n    logging.getLogger(\"werkzeug\").setLevel(web_level)\n    logging.getLogger(\"werkzeug._internal\").setLevel(web_level)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    import os\n\n    parser.add_argument(\n        \"outdir\",\n        nargs=\"?\",\n        default=None,\n        type=os.path.abspath,\n        help=\"experiment output directory (optional; omit for command-builder-only launch mode)\",\n    )\n    parser.add_argument(\n        \"--epoch\",\n        \"-e\",\n        type=int,\n        default=-1,\n        help=\"train epoch to load (default: latest epoch with analyze.N/ output)\",\n    )\n    parser.add_argument(\n        \"--kmeans\",\n        \"-k\",\n        type=int,\n        default=-1,\n        help=\"k-means folder kmeansK to use (default: first found under analyze.*)\",\n    )\n    parser.add_argument(\n        \"--plot-inds\",\n        type=str,\n        default=None,\n        help=\"optional path to indices.pkl to pre-highlight on the particle explorer\",\n    )\n    parser.add_argument(\n        \"--filter-max-points\",\n        \"--filter-max\",\n        type=int,\n        default=None,\n        metavar=\"N\",\n        dest=\"filter_max_points\",\n        help=(\n            \"max particles drawn in the web filter scatter (default 500000; \"\n            \"clamped 50k–2M; same as env CRYODRGN_DASHBOARD_FILTER_MAX_POINTS)\"\n        ),\n    )\n    parser.add_argument(\n        \"--host\",\n        type=str,\n        default=\"127.0.0.1\",\n        help=\"bind address (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--port\",\n        \"-p\",\n        type=int,\n        default=5050,\n        help=\"port for the dashboard server (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--no-browser\",\n        action=\"store_true\",\n        help=\"do not open a browser tab automatically\",\n    )\n    view = parser.add_mutually_exclusive_group()\n    view.add_argument(\n        \"--particle-selection\",\n        \"--filter\",\n        \"--image-viewer\",\n        action=\"store_true\",\n        dest=\"particle_selection\",\n        help=\"open the particle explorer instead of the launch menu\",\n    )\n    view.add_argument(\n        \"--pair-grid\",\n        action=\"store_true\",\n        help=\"open the pairwise latent grid instead of the launch menu\",\n    )\n    view.add_argument(\n        \"--three-dimensional\",\n        action=\"store_true\",\n        help=\"open the 3-D Latent Space Visualizer instead of the launch menu\",\n    )\n    view.add_argument(\n        \"--command-builder\",\n        action=\"store_true\",\n        help=\"open the command builder instead of the launch menu\",\n    )\n    view.add_argument(\n        \"--trajectory-creator\",\n        action=\"store_true\",\n        help=\"open the trajectory creator instead of the launch menu\",\n    )\n    parser.add_argument(\n        \"--cpus\",\n        \"-c\",\n        type=int,\n        default=4,\n        help=\"CPU cores for image cache generation (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--debug\",\n        action=\"store_true\",\n        help=\"Flask debug mode (reloads; not for production)\",\n    )\n    parser.add_argument(\n        \"--verbose\",\n        \"-v\",\n        action=\"count\",\n        default=0,\n        help=(\n            \"increase dashboard log verbosity (repeat: -v info, -vv debug, \"\n            \"-vvv includes werkzeug internals)\"\n        ),\n    )\n\n\ndef main(args: argparse.Namespace) -> None:\n    import os\n\n    _configure_dashboard_logging(args.verbose)\n\n    if args.filter_max_points is not None:\n        os.environ[\"CRYODRGN_DASHBOARD_FILTER_MAX_POINTS\"] = str(args.filter_max_points)\n\n    outdir = args.outdir\n    command_builder_only = outdir is None\n\n    view_paths = {\n        \"particle_selection\": \"/explorer\",\n        \"pair_grid\": \"/pairplot\",\n        \"three_dimensional\": \"/latent-3d\",\n        \"command_builder\": \"/command-builder\",\n        \"trajectory_creator\": \"/trajectory\",\n    }\n    experiment_views = set(view_paths) - {\"command_builder\"}\n    if command_builder_only and any(getattr(args, f, False) for f in experiment_views):\n        raise ValueError(\n            \"Dashboard views that require experiment data need an output directory. \"\n            \"Use `cryodrgn dashboard <outdir>` for explorer/pair-grid/3D/trajectory.\"\n        )\n    initial_path = next(\n        (p for flag, p in view_paths.items() if getattr(args, flag, False)),\n        \"/\",\n    )\n\n    if not args.no_browser:\n\n        def _open() -> None:\n            webbrowser.open(f\"http://{args.host}:{args.port}{initial_path}\")\n\n        Timer(1.0, _open).start()\n\n    from cryodrgn.dashboard.app import run_server\n\n    if command_builder_only:\n        logger.info(\n            \"Starting dashboard in command-builder-only mode at http://%s:%s%s\",\n            args.host,\n            args.port,\n            initial_path,\n        )\n    else:\n        logger.info(\n            \"Starting dashboard for %s (epoch=%s) at http://%s:%s%s\",\n            outdir,\n            args.epoch,\n            args.host,\n            args.port,\n            initial_path,\n        )\n    run_server(\n        workdir=outdir,\n        epoch=args.epoch,\n        kmeans=args.kmeans,\n        plot_inds=args.plot_inds,\n        host=args.host,\n        port=args.port,\n        debug=args.debug,\n        cpus=args.cpus,\n    )\n"
  },
  {
    "path": "cryodrgn/commands/direct_traversal.py",
    "content": "\"\"\"Construct a path in z-latent-space interpolating directly between anchor points.\n\nExample usage\n-------------\n$ cryodrgn direct_traversal zvals.pkl --anchors anchors.txt\n$ cryodrgn direct_traversal zvals.pkl --anchors anchors.txt -n 20 -o z-path-new.txt\n$ cryodrgn direct_traversal zvals.pkl --anchors anchors.txt -n 3 --loop -o\n\n\"\"\"\nimport os\nimport argparse\nimport numpy as np\nfrom cryodrgn import utils\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"zfile\", help=\"Input .pkl file containing z-embeddings\")\n    parser.add_argument(\n        \"--anchors\",\n        required=True,\n        nargs=\"+\",\n        help=\"List of anchor point indices in the given file, either given \"\n        \"directly as integers, or in a .txt file(s).\",\n    )\n    parser.add_argument(\n        \"-n\",\n        type=int,\n        default=6,\n        help=\"Number of points in between anchors, inclusive (default: %(default)s)\",\n    )\n    parser.add_argument(\"--loop\", action=\"store_true\", help=\"Loop to first point\")\n    parser.add_argument(\n        \"--outtxt\",\n        \"-o\",\n        type=os.path.abspath,\n        nargs=\"?\",\n        const=\"z-path.txt\",\n        metavar=\"Z-PATH.TXT\",\n        help=\"output .txt file for path z-values; \"\n        \"choose name automatically if flag given with no name\",\n    )\n\n\ndef parse_anchors(\n    given_anchors: list[str], zvals: np.ndarray, zfile: str, loop: bool = False\n) -> list[int]:\n    anchors = list()\n\n    for anchor_txt in given_anchors:\n        if os.path.exists(anchor_txt):\n            new_anchors = np.loadtxt(anchor_txt).astype(int).tolist()\n        elif anchor_txt.isnumeric():\n            new_anchors = [int(anchor_txt)]\n        else:\n            raise ValueError(\n                f\"Unrecognized anchor value `{anchor_txt}` which is neither an integer \"\n                f\"nor a .txt file containing a list of integers!\"\n            )\n\n        for new_anchor in new_anchors:\n            if new_anchor < 0:\n                raise ValueError(\n                    f\"Invalid anchor index {new_anchor} is not a positive integer!\"\n                )\n            if new_anchor >= zvals.shape[0]:\n                raise ValueError(\n                    f\"Invalid anchor index {new_anchor} too big for \"\n                    f\"`{zfile}` containing {zvals.shape[0]} points!\"\n                )\n        anchors += new_anchors\n\n    if loop:\n        anchors.append(anchors[0])\n\n    if len(anchors) < 2:\n        raise ValueError(\n            f\"Need at least two anchors for graph traversal; given {len(anchors)}!\"\n        )\n\n    return anchors\n\n\ndef main(args: argparse.Namespace) -> None:\n    z_all = utils.load_pkl(args.zfile)\n    zdim = z_all.shape[1]\n    ind = parse_anchors(args.anchors, z_all, args.zfile, args.loop)\n    z_anchors = z_all[ind]\n\n    z_path = []\n    for i in range(len(ind) - 1):\n        z_start = z_anchors[i]\n        z_end = z_anchors[i + 1]\n        z = np.repeat(np.arange(args.n, dtype=np.float32), zdim).reshape(args.n, zdim)\n        z *= (z_end - z_start) / (args.n - 1)\n        z += z_start\n        z_path.append(z[:-1])\n\n    z_path.append(z_end.reshape(1, -1))\n    z_path = np.concatenate(z_path)\n\n    if args.outtxt:\n        if not os.path.exists(os.path.dirname(args.outtxt)):\n            os.makedirs(os.path.dirname(args.outtxt))\n        np.savetxt(args.outtxt, z_path)\n    else:\n        print(z_path)\n"
  },
  {
    "path": "cryodrgn/commands/downsample.py",
    "content": "\"\"\"Downsample an image stack or volume to a lower resolution by clipping Fourier freqs.\n\nExample usage\n-------------\n# Downsample an image stack file to a new stack file\n$ cryodrgn downsample my_particle_stack.mrcs -D 128 -o particles.128.mrcs\n\n# Downsample an image stack and also apply a filtering index\n$ cryodrgn downsample my_particle_stack.mrcs -D 164 -o particles.164.mrcs \\\n                                                    --ind chosen_particles.pkl\n\n# Downsample an image stack saved across many files referenced by a .star file to a\n# single new image stack file\n$ cryodrgn downsample my_particle_stack.star -D 128 -o particles.128.mrcs \\\n                                             --datadir folder_with_subtilts/\n\n# Downsample a .star image stack, preserving the original image stack file structure\n# and creating a new .star file with image stack saved alongside it (i.e. no\n# --datadir necessary for future use)\n$ cryodrgn downsample my_particle_stack.star -D 128 -o particles.128.star \\\n                                             --datadir folder_with_subtilts/\n\n# Same case as above except specifying a new --datadir using --outdir:\n$ cryodrgn downsample my_particle_stack.star -D 128 -o particles.128.star \\\n                                             --datadir folder_with_subtilts/ \\\n                                             --outdir my_new_datadir/\n\n# Downsample an image stack saved across many files referenced by a .txt file to a\n# single new image stack file\n# Try a smaller processing batch size if you are running into memory issues, or a\n# larger size for faster processing\n$ cryodrgn downsample my_particle_stack.txt -D 256 -o particles.256.mrcs -b 2000\n$ cryodrgn downsample my_particle_stack.txt -D 256 -o particles.256.mrcs -b 20000\n\n# This will create files particles.256.0.mrcs, particles.256.1.mrcs, ...,\n# particles.256.i.mrcs, where i is equal to particle count // 10000, in addition to\n# output file particles.256.txt that indexes all of them\n$ cryodrgn downsample my_particle_stack.mrcs -D 256 -o particles.256.mrcs --chunk 10000\n\n\"\"\"\nimport argparse\nimport math\nimport os\nimport logging\nimport time\nimport numpy as np\nimport torch\nfrom collections.abc import Iterable\nfrom typing import Optional\nfrom cryodrgn import fft, utils\nfrom cryodrgn.source import ImageSource, StarfileSource, TxtFileSource\nfrom cryodrgn.mrcfile import write_mrc, MRCHeader\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    \"\"\"The command-line arguments for use with `cryodrgn downsample`.\"\"\"\n\n    parser.add_argument(\n        \"input\", help=\"Input particles or volume (.mrc, .mrcs, .star, .cs, or .txt)\"\n    )\n    parser.add_argument(\n        \"-D\", type=int, required=True, help=\"New box size in pixels, must be even\"\n    )\n    parser.add_argument(\n        \"-o\",\n        \"--outfile\",\n        type=os.path.abspath,\n        required=True,\n        help=\"Output projection stack (.mrc, .mrcs, .star, or .txt)\",\n    )\n    parser.add_argument(\n        \"--outdir\",\n        type=os.path.abspath,\n        help=\"Output image stack directory, (default: placed alongside --outfile)\",\n    )\n    parser.add_argument(\n        \"-b\",\n        \"--batch-size\",\n        type=int,\n        default=5000,\n        help=\"Batch size for processing images (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--is-vol\", action=\"store_true\", help=\"Flag if input .mrc is a volume\"\n    )\n    parser.add_argument(\n        \"--chunk\",\n        type=int,\n        help=\"Size of chunks (in # of images, each in its own file) to split particle \"\n        \"stack when saving\",\n    )\n    parser.add_argument(\n        \"--datadir\",\n        help=\"Optionally provide folder containing input .mrcs files \"\n        \"if loading from a .star or .cs file\",\n    )\n    parser.add_argument(\n        \"--max-threads\",\n        type=int,\n        default=16,\n        help=\"Maximum number of CPU cores for parallelization (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--ind\",\n        type=os.path.abspath,\n        metavar=\"PKL\",\n        help=\"Filter particle stack by these indices\",\n    )\n\n\ndef downsample_mrc_images(\n    src: ImageSource,\n    new_box_size: int,\n    out_fl: str,\n    batch_size: int,\n    chunk_size: Optional[int] = None,\n) -> None:\n    \"\"\"Downsample the images in a single particle stack into a new .mrcs file.\n\n    This utility function also simplifies handling each of the individual .mrcs files\n    listed in a .txt or .star file into a new collection of downsampled .mrcs files.\n\n    Arguments\n    ---------\n    src         A loaded particle image stack.\n    new_box_size       The new downsampled box size in pixels.\n    out_fl      The output .mrcs file name.\n    batch_size  The batch size for processing images;\n                useful for avoiding out-of-memory issues.\n    chunk_size  If given, divide output into files each containing this many images.\n\n    \"\"\"\n    if new_box_size > src.D:\n        raise ValueError(\n            f\"New box size {new_box_size} cannot be larger \"\n            f\"than the original box size {src.D}!\"\n        )\n\n    old_apix = src.apix\n    if old_apix is None:\n        old_apix = 1.0\n\n    new_apix = np.round(old_apix * src.D / new_box_size, 6)\n    if isinstance(new_apix, Iterable):\n        new_apix = tuple(set(new_apix))\n\n        if len(new_apix) > 1:\n            logger.warning(\n                f\"Found multiple A/px values in {src.filenames}, using the first one \"\n                f\"found {new_apix[0]} for the output .mrcs!\"\n            )\n        new_apix = new_apix[0]\n\n    def downsample_transform(chunk: torch.Tensor, indices: np.ndarray) -> torch.Tensor:\n        \"\"\"Downsample an image array by clipping Fourier frequencies.\"\"\"\n\n        start = int(src.D / 2 - new_box_size / 2)\n        stop = int(src.D / 2 + new_box_size / 2)\n        oldft = fft.ht2_center(chunk)\n        newft = oldft[:, start:stop, start:stop]\n        new_chunk = fft.iht2_center(newft)\n\n        return new_chunk\n\n    if chunk_size is None:\n        logger.info(f\"Saving {out_fl}\")\n\n        header = MRCHeader.make_default_header(\n            nz=src.n,\n            ny=new_box_size,\n            nx=new_box_size,\n            Apix=new_apix,\n            dtype=src.dtype,\n            is_vol=False,\n        )\n        src.write_mrc(\n            output_file=out_fl,\n            header=header,\n            transform_fn=downsample_transform,\n            chunksize=batch_size,\n        )\n\n    # Downsample images, saving one chunk of N images at a time\n    else:\n        nchunks = math.ceil(len(src) / chunk_size)\n        out_mrcs = [f\".{i}\".join(os.path.splitext(out_fl)) for i in range(nchunks)]\n        chunk_names = [os.path.basename(x) for x in out_mrcs]\n\n        for i, out_mrc in enumerate(out_mrcs):\n            logger.info(f\"Processing chunk {i}\")\n            chunk_indices = np.arange(i * chunk_size, min((i + 1) * chunk_size, src.n))\n\n            header = MRCHeader.make_default_header(\n                nz=len(chunk_indices),\n                ny=new_box_size,\n                nx=new_box_size,\n                Apix=new_apix,\n                dtype=src.dtype,\n                is_vol=False,\n            )\n\n            logger.info(f\"Saving {out_mrcs[i]}\")\n            src.write_mrc(\n                output_file=out_mrc,\n                header=header,\n                indices=chunk_indices,\n                transform_fn=downsample_transform,\n                chunksize=batch_size,\n            )\n\n        # Write a text file with all chunks\n        out_txt = f\"{os.path.splitext(out_fl)[0]}.txt\"\n        logger.info(f\"Saving {out_txt}\")\n        with open(out_txt, \"w\") as f:\n            f.write(\"\\n\".join(chunk_names))\n\n\ndef main(args: argparse.Namespace) -> None:\n    \"\"\"Downsampling the given particle stack into a new stack (see `add_args` above).\"\"\"\n\n    utils.create_basedir(args.outfile)\n    utils.warn_file_exists(args.outfile)\n    out_ext = os.path.splitext(args.outfile)[1]\n    t0 = time.time()\n\n    # Load filtering indices if provided\n    ind = None\n    if args.ind is not None:\n        assert not args.is_vol\n        logger.info(f\"Filtering image dataset with {args.ind}\")\n        ind = utils.load_pkl(args.ind).astype(int)\n\n    # Load image data (using pointers instead of raw data unless loading a volume)\n    src = ImageSource.from_file(\n        args.input,\n        lazy=not args.is_vol,\n        indices=ind,\n        datadir=args.datadir,\n        max_threads=args.max_threads,\n    )\n    if args.D > src.D:\n        raise ValueError(\n            f\"New box size {args.D=} can't be larger \"\n            f\"than the original box size {src.D}!\"\n        )\n    if args.D % 2 != 0:\n        raise ValueError(f\"New box size {args.D=} is not even!\")\n\n    # Downsample a single file containing a volume into another volume\n    if args.is_vol:\n        start = int(src.D / 2 - args.D / 2)\n        stop = int(src.D / 2 + args.D / 2)\n\n        old_imgs = src.images()\n        oldft = fft.htn_center(old_imgs)\n        logger.info(oldft.shape)\n        newft = oldft[start:stop, start:stop, start:stop]\n        logger.info(newft.shape)\n\n        new = np.array(fft.ihtn_center(newft)).astype(np.float32)\n        logger.info(f\"Saving {args.outfile}\")\n        write_mrc(args.outfile, array=new, is_vol=True)\n\n    # Downsample images into a .mrcs image stack file, no matter the input format was\n    elif out_ext in {\".mrcs\", \".mrc\"}:\n        downsample_mrc_images(src, args.D, args.outfile, args.batch_size, args.chunk)\n\n    # Downsample images referenced in a .star file, using the original image stack file\n    # structure where possible\n    elif out_ext in {\".star\", \".txt\"}:\n        if args.chunk is not None:\n            raise ValueError(\"Chunked output only available for .mrcs output!\")\n\n        if out_ext == \".star\" and not isinstance(src, StarfileSource):\n            raise ValueError(\n                f\"To write output to a .star file you must use a .star file as input, \"\n                f\"instead was given {args.input=} !\"\n            )\n        if out_ext == \".txt\" and not isinstance(src, TxtFileSource):\n            raise ValueError(\n                f\"To specify a .txt file as output you must use a .txt file as input, \"\n                f\"instead was given {args.input=} !\"\n            )\n\n        outdir = args.outdir or os.path.dirname(args.outfile)\n        if out_ext == \".txt\" and not os.path.isabs(outdir):\n            outdir = os.path.join(\n                os.path.dirname(os.path.abspath(args.outfile)),\n                outdir,\n            )\n        outdir = os.path.abspath(outdir)\n        os.makedirs(outdir, exist_ok=True)\n        logger.info(f\"Storing downsampled stacks in new --datadir `{outdir}`...\")\n\n        basepath = os.path.dirname(os.path.commonprefix([p for p, _ in src.sources]))\n        newpaths = {\n            oldpath: os.path.join(outdir, os.path.relpath(oldpath, basepath))\n            for oldpath, _ in src.sources\n        }\n        for fl, fl_src in src.sources:\n            os.makedirs(os.path.dirname(newpaths[fl]), exist_ok=True)\n            downsample_mrc_images(\n                fl_src, args.D, newpaths[fl], args.batch_size, chunk_size=None\n            )\n\n        src.df[\"__mrc_filepath\"] = src.df[\"__mrc_filepath\"].map(newpaths)\n        if out_ext == \".star\":\n            src.df[\"__mrc_filename\"] = [\n                os.path.relpath(newpath, outdir) for newpath in src.df[\"__mrc_filepath\"]\n            ]\n        else:\n            src.df[\"__mrc_filename\"] = [\n                os.path.relpath(newpath, os.path.dirname(args.outfile))\n                for newpath in src.df[\"__mrc_filepath\"]\n            ]\n\n        if \"_rlnImageName\" in src.df.columns:\n            src.df[\"_rlnImageName\"] = [\n                \"@\".join([old_name.split(\"@\")[0], os.path.relpath(newpath, outdir)])\n                for old_name, newpath in zip(\n                    src.df[\"_rlnImageName\"].values, src.df[\"__mrc_filepath\"].values\n                )\n            ]\n        if isinstance(src, StarfileSource) and src.resolution is not None:\n            apix = src.apix or 1.0\n            src.set_optics_values(\n                \"_rlnImagePixelSize\", np.round(apix * src.resolution / args.D, 6)\n            )\n\n        src.write(args.outfile)\n\n    else:\n        raise ValueError(\n            f\"Unrecognized output extension `{out_ext}` \"\n            f\"not in {{.mrc,.mrcs,.star,.txt}}!\"\n        )\n\n    logger.info(f\"Downsampling completed in {time.time() - t0:.1f} seconds\")\n"
  },
  {
    "path": "cryodrgn/commands/eval_images.py",
    "content": "\"\"\"Evaluate cryoDRGN model latent variables and loss for a stack of images.\n\nExample usage\n-------------\n\n$ cryodrgn eval_images hand.mrcs het_weights.pkl --config config.pkl\n                        -o output/out_eval_images_losses.pkl\n                       --out-z output/out_eval_images_z.pkl\n                       --poses hand_rot.pkl --log-interval 1 --verbose\n\n\"\"\"\nimport argparse\nimport os\nimport pickle\nimport pprint\nfrom datetime import datetime as dt\nimport logging\nimport numpy as np\nimport torch\nfrom cryodrgn import config, ctf, dataset\nfrom cryodrgn.commands.train_vae import loss_function, preprocess_input, run_batch\nfrom cryodrgn.models import HetOnlyVAE\nfrom cryodrgn.pose import PoseTracker\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser):\n    parser.add_argument(\n        \"particles\",\n        type=os.path.abspath,\n        help=\"Input particles (.mrcs, .star, .cs, or .txt)\",\n    )\n    parser.add_argument(\"weights\", help=\"Model weights\")\n    parser.add_argument(\"-c\", \"--config\", metavar=\"PKL\", help=\"CryoDRGN configuration\")\n    parser.add_argument(\n        \"-o\",\n        metavar=\"PKL\",\n        type=os.path.abspath,\n        required=True,\n        help=\"Output pickle for losses\",\n    )\n    parser.add_argument(\n        \"--out-z\",\n        metavar=\"PKL\",\n        type=os.path.abspath,\n        required=True,\n        help=\"Output pickle for z\",\n    )\n    parser.add_argument(\n        \"--poses\", type=os.path.abspath, required=True, help=\"Image poses (.pkl)\"\n    )\n    parser.add_argument(\n        \"--ctf\",\n        metavar=\"pkl\",\n        type=os.path.abspath,\n        help=\"CTF parameters (.pkl) if particle stack is not phase flipped\",\n    )\n    parser.add_argument(\n        \"--log-interval\",\n        type=int,\n        default=1000,\n        help=\"Logging interval in N_IMGS (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"-b\",\n        \"--batch-size\",\n        type=int,\n        default=64,\n        help=\"Minibatch size (default: %(default)s)\",\n    )\n    parser.add_argument(\"--beta\", type=float, help=\"KLD weight (default: 1/zdim)\")\n    parser.add_argument(\n        \"-v\", \"--verbose\", action=\"store_true\", help=\"Increaes verbosity\"\n    )\n\n    group = parser.add_argument_group(\"Dataset loading\")\n    group.add_argument(\n        \"--uninvert-data\",\n        dest=\"invert_data\",\n        action=\"store_false\",\n        help=\"Do not invert data sign\",\n    )\n    group.add_argument(\n        \"--no-window\",\n        dest=\"window\",\n        action=\"store_false\",\n        help=\"Turn off real space windowing of dataset\",\n    )\n    group.add_argument(\n        \"--window-r\",\n        type=float,\n        default=0.85,\n        help=\"Windowing radius (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--ind\", type=os.path.abspath, help=\"Filter particle stack by these indices\"\n    )\n    group.add_argument(\n        \"--lazy\",\n        action=\"store_true\",\n        help=\"Lazy loading if full dataset is too large to fit in memory\",\n    )\n    group.add_argument(\n        \"--datadir\",\n        type=os.path.abspath,\n        help=\"Path prefix to particle stack if loading relative paths from a .star or .cs file\",\n    )\n    group.add_argument(\n        \"--max-threads\",\n        type=int,\n        default=16,\n        help=\"Maximum number of CPU cores for data loading (default: %(default)s)\",\n    )\n\n    group = parser.add_argument_group(\"Tilt series paramters\")\n    group.add_argument(\n        \"--ntilts\",\n        type=int,\n        help=\"Number of tilts to encode (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--random-tilts\",\n        action=\"store_true\",\n        help=\"Randomize ordering of tilts series to encoder\",\n    )\n    group.add_argument(\n        \"--t-emb-dim\",\n        type=int,\n        default=128,\n        help=\"Intermediate embedding dimension (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--tlayers\",\n        type=int,\n        default=3,\n        help=\"Number of hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--tdim\",\n        type=int,\n        default=1024,\n        help=\"Number of nodes in hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--dose-per-tilt\",\n        type=float,\n        help=\"Expected dose per tilt (electrons/A^2 per tilt) (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--angle-per-tilt\",\n        type=float,\n        default=3,\n        help=\"Tilt angle increment per tilt in degrees (default: %(default)s)\",\n    )\n    return parser\n\n\ndef eval_batch(\n    model, lattice, y, rot, trans, beta, ntilts=None, ctf_params=None, yr=None\n):\n    if trans is not None:\n        y = preprocess_input(y, lattice, trans)\n    z_mu, z_logvar, z, y_recon, mask = run_batch(\n        model, lattice, y, rot, ntilts, ctf_params, yr\n    )\n    loss, gen_loss, kld = loss_function(\n        z_mu, z_logvar, y, ntilts, y_recon, mask, beta, beta_control=None\n    )\n    return (\n        z_mu.detach().cpu().numpy(),\n        z_logvar.detach().cpu().numpy(),\n        loss.item(),\n        gen_loss.item(),\n        kld.item(),\n    )\n\n\ndef main(args):\n    if args.verbose:\n        logger.setLevel(logging.DEBUG)\n\n    t1 = dt.now()\n\n    # Create the directories where the eval outputs will be saved\n    if not os.path.exists(os.path.dirname(args.o)):\n        os.makedirs(os.path.dirname(args.o))\n    if not os.path.exists(os.path.dirname(args.out_z)):\n        os.makedirs(os.path.dirname(args.out_z))\n\n    # Find whether there is a GPU device to compute on and set the device\n    use_cuda = torch.cuda.is_available()\n    device = torch.device(\"cuda\" if use_cuda else \"cpu\")\n    logger.info(\"Use cuda {}\".format(use_cuda))\n    if not use_cuda:\n        logger.warning(\"WARNING: No GPUs detected\")\n\n    logger.info(args)\n    cfg = config.load(args.config)\n    logger.info(\"Loaded configuration:\")\n    pprint.pprint(cfg)\n\n    # Load the particle stack used as input for the reconstruction model\n    if args.ind is not None:\n        logger.info(\"Filtering image dataset with {}\".format(args.ind))\n        ind = pickle.load(open(args.ind, \"rb\"))\n    else:\n        ind = None\n    if \"encode_mode\" in cfg[\"model_args\"]:\n        enc_mode = cfg[\"model_args\"][\"encode_mode\"]\n    else:\n        raise NotImplementedError(\n            \"Image evaluation not available when using \"\n            \"an autodecoder reconstruction model!\"\n        )\n\n    if enc_mode != \"tilt\":\n        args.use_real = enc_mode == \"conv\"  # Must be False\n        data = dataset.ImageDataset(\n            mrcfile=args.particles,\n            lazy=args.lazy,\n            norm=cfg[\"dataset_args\"][\"norm\"],\n            invert_data=args.invert_data,\n            ind=ind,\n            keepreal=args.use_real,\n            window=args.window,\n            datadir=args.datadir,\n            window_r=args.window_r,\n            max_threads=args.max_threads,\n            device=device,\n        )\n    else:\n        assert enc_mode == \"tilt\"\n        data = dataset.TiltSeriesData(  # FIXME: maybe combine with above?\n            args.particles,\n            args.ntilts,\n            args.random_tilts,\n            norm=cfg[\"dataset_args\"][\"norm\"],\n            invert_data=args.invert_data,\n            ind=ind,\n            keepreal=args.use_real,\n            window=args.window,\n            datadir=args.datadir,\n            max_threads=args.max_threads,\n            window_r=args.window_r,\n            device=device,\n            dose_per_tilt=args.dose_per_tilt,\n            angle_per_tilt=args.angle_per_tilt,\n        )\n    Nimg = data.N\n    D = data.D\n\n    if enc_mode == \"conv\":\n        assert D - 1 == 64, \"Image size must be 64x64 for convolutional encoder\"\n\n    # load poses\n    posetracker = PoseTracker.load(args.poses, Nimg, D, None, ind, device=device)\n\n    # load ctf\n    if args.ctf is not None:\n        if args.use_real:\n            raise NotImplementedError(\n                \"Not implemented with real-space encoder. Use phase-flipped images instead\"\n            )\n        logger.info(\"Loading ctf params from {}\".format(args.ctf))\n        ctf_params = ctf.load_ctf_for_training(D - 1, args.ctf)\n        if args.ind is not None:\n            ctf_params = ctf_params[ind]\n        ctf_params = torch.tensor(ctf_params, device=device)\n    else:\n        ctf_params = None\n\n    # instantiate model\n    model, lattice = HetOnlyVAE.load(cfg, args.weights, device=device)\n    model.eval()\n    z_mu_all = []\n    z_logvar_all = []\n    gen_loss_accum = 0\n    kld_accum = 0\n    loss_accum = 0\n    batch_it = 0\n    data_generator = dataset.make_dataloader(\n        data, batch_size=args.batch_size, shuffle=False\n    )\n    zdim = cfg[\"model_args\"][\"zdim\"]\n    beta = 1.0 / zdim if args.beta is None else args.beta\n\n    for minibatch in data_generator:\n        ind = minibatch[\"index\"].to(device)\n        y = minibatch[\"y\"].to(device)\n        B = len(ind)\n        batch_it += B\n\n        yr = None\n        if args.use_real:\n            assert hasattr(data, \"particles_real\")\n            yr = torch.from_numpy(data.particles_real[ind]).to(device)  # type: ignore  # PYR02\n\n        # TODO -- finish implementing\n        # dose_filters = None\n        if enc_mode == \"tilt\":\n            tilt_ind = minibatch[\"tilt_index\"].to(device)\n            assert all(tilt_ind >= 0), tilt_ind\n            rot, tran = posetracker.get_pose(tilt_ind.view(-1))\n            ctf_param = (\n                ctf_params[tilt_ind.view(-1)] if ctf_params is not None else None\n            )\n            y = y.view(-1, D, D)\n            # Apix = ctf_params[0, 0] if ctf_params is not None else None\n            # if args.dose_per_tilt is not None:\n            # dose_filters = data.get_dose_filters(tilt_ind, lattice, Apix)\n        else:\n            rot, tran = posetracker.get_pose(ind)\n            ctf_param = ctf_params[ind] if ctf_params is not None else None\n\n        z_mu, z_logvar, loss, gen_loss, kld = eval_batch(\n            model, lattice, y, rot, tran, beta, args.ntilts, ctf_params=ctf_param, yr=yr\n        )\n\n        z_mu_all.append(z_mu)\n        z_logvar_all.append(z_logvar)\n\n        # logging\n        gen_loss_accum += gen_loss * B\n        kld_accum += kld * B\n        loss_accum += loss * B\n\n        if batch_it % args.log_interval == 0:\n            logger.info(\n                \"# [{}/{} images] gen loss={:.4f}, kld={:.4f}, beta={:.4f}, loss={:.4f}\".format(\n                    batch_it, Nimg, gen_loss, kld, beta, loss\n                )\n            )\n    logger.info(\n        \"# =====> Average gen loss = {:.6}, KLD = {:.6f}, total loss = {:.6f}\".format(\n            gen_loss_accum / Nimg, kld_accum / Nimg, loss_accum / Nimg\n        )\n    )\n\n    z_mu_all = np.vstack(z_mu_all)\n    z_logvar_all = np.vstack(z_logvar_all)\n\n    with open(args.out_z, \"wb\") as f:\n        pickle.dump(z_mu_all, f)\n        pickle.dump(z_logvar_all, f)\n    with open(args.o, \"wb\") as f:\n        pickle.dump(\n            {\n                \"loss\": loss_accum / Nimg,\n                \"recon\": gen_loss_accum / Nimg,\n                \"kld\": kld_accum / Nimg,\n            },\n            f,\n        )\n\n    logger.info(\"Finished in {}\".format(dt.now() - t1))\n\n\nif __name__ == \"__main__\":\n    parser = argparse.ArgumentParser(description=__doc__)\n    args = add_args(parser).parse_args()\n    main(args)\n"
  },
  {
    "path": "cryodrgn/commands/eval_vol.py",
    "content": "\"\"\"Evaluate the decoder of a heterogeneous model at given z-latent-space co-ordinates.\n\nExample usage\n-------------\n# This model used the default of zdim=8\n$ cryodrgn eval_vol 004_vae128/weights.pkl -c 004_vae128/config.yaml \\\n                                           -o zero-vol.mrc -z 0 0 0 0 0 0 0 0\n\n# We can instead specify a z-latent-space path instead of a single location\n# Here the model was trained using zdim=4\n$ cryodrgn eval_vol 004_vae128/weights.pkl -c 004_vae128/config.yaml -o zero-vol.mrc \\\n                                           --z-start 0 -1 0 0 --z-end 1 1 1 1\n\n\"\"\"\nimport argparse\nimport os\nimport pprint\nfrom datetime import datetime as dt\nimport logging\nimport numpy as np\nimport torch\nfrom cryodrgn import config\nfrom cryodrgn.models import HetOnlyVAE, load_decoder\nfrom cryodrgn.source import write_mrc\nfrom cryodrgn import utils\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"weights\", help=\"Model weights\")\n    parser.add_argument(\n        \"-c\",\n        \"--config\",\n        metavar=\"YAML\",\n        required=True,\n        help=\"CryoDRGN config.yaml file\",\n    )\n    parser.add_argument(\n        \"-o\", type=os.path.abspath, required=True, help=\"Output .mrc or directory\"\n    )\n    parser.add_argument(\"--device\", type=int, help=\"Optionally specify CUDA device\")\n    parser.add_argument(\n        \"--prefix\",\n        default=\"vol_\",\n        help=\"Prefix when writing out multiple .mrc files (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"-v\", \"--verbose\", action=\"store_true\", help=\"Increase verbosity\"\n    )\n\n    group = parser.add_argument_group(\"Specify z values\")\n    group.add_argument(\"-z\", type=np.float32, nargs=\"*\", help=\"Specify one z-value\")\n    group.add_argument(\n        \"--z-start\", type=np.float32, nargs=\"*\", help=\"Specify a starting z-value\"\n    )\n    group.add_argument(\n        \"--z-end\", type=np.float32, nargs=\"*\", help=\"Specify an ending z-value\"\n    )\n    group.add_argument(\n        \"-n\", type=int, default=10, help=\"Number of structures between [z_start, z_end]\"\n    )\n    group.add_argument(\"--zfile\", help=\"Text file with z-values to evaluate\")\n\n    group = parser.add_argument_group(\"Volume arguments\")\n    group.add_argument(\n        \"--Apix\",\n        type=float,\n        default=1,\n        help=\"Pixel size to add to .mrc header (default: %(default)s A/pix)\",\n    )\n    group.add_argument(\n        \"--flip\", action=\"store_true\", help=\"Flip handedness of output volume\"\n    )\n    group.add_argument(\n        \"--invert\", action=\"store_true\", help=\"Invert contrast of output volume\"\n    )\n    group.add_argument(\n        \"-d\",\n        \"--downsample\",\n        type=int,\n        help=\"Downsample volumes to this box size (pixels)\",\n    )\n    group.add_argument(\n        \"--low-pass\",\n        type=float,\n        help=\"Low-pass filter resolution in Angstroms (need to specify --Apix)\",\n    )\n    group.add_argument(\n        \"--crop\",\n        type=int,\n        help=\"crop volume to this box size after downsampling or low-pass filtering (pixels)\",\n    )\n    group.add_argument(\n        \"--vol-start-index\",\n        type=int,\n        default=1,\n        help=\"Default value of start index for volume generation (default: %(default)s)\",\n    )\n\n\ndef check_inputs(args: argparse.Namespace) -> None:\n    if args.z_start:\n        assert args.z_end, \"Must provide --z-end with argument --z-start\"\n    assert (\n        sum((bool(args.z), bool(args.z_start), bool(args.zfile))) == 1\n    ), \"Must specify either -z OR --z-start/--z-end OR --zfile\"\n\n\ndef postprocess_vol(vol, args):\n    if args.flip:\n        vol = vol.flip([0])\n    if args.invert:\n        vol *= -1\n    if args.low_pass:\n        vol = utils.low_pass_filter(vol, args.Apix, args.low_pass)\n    if args.crop:\n        vol = utils.crop_real_space(vol, args.crop)\n    return vol\n\n\ndef reset_origin(oldD, cropD, Apix):\n    \"\"\"Reset origin for cropped volume from (0,0,0) to align with uncropped volume\"\"\"\n    org = {}\n    a = int(oldD / 2 - cropD / 2)\n    org[\"xorg\"] = a * Apix\n    org[\"yorg\"] = a * Apix\n    org[\"zorg\"] = a * Apix\n    return org\n\n\ndef main(args: argparse.Namespace) -> None:\n    if args.verbose:\n        logger.setLevel(logging.DEBUG)\n\n    check_inputs(args)\n    t1 = dt.now()\n\n    # Find whether there is a GPU device to compute on and set the device\n    if args.device is not None:\n        device = torch.device(f\"cuda:{args.device}\")\n    else:\n        use_cuda = torch.cuda.is_available()\n        device = torch.device(\"cuda\" if use_cuda else \"cpu\")\n        logger.info(\"Use cuda {}\".format(use_cuda))\n        if not use_cuda:\n            logger.warning(\"WARNING: No GPUs detected\")\n\n    logger.info(args)\n    cfg = config.load(args.config)\n    logger.info(\"Loaded configuration:\")\n    cfg = config.load(args.config)\n    pprint.pprint(cfg)\n\n    D = cfg[\"lattice_args\"][\"D\"]  # image size + 1\n    zdim = cfg[\"model_args\"][\"zdim\"]\n    norm = [float(x) for x in cfg[\"dataset_args\"][\"norm\"]]\n\n    if args.downsample:\n        if args.downsample % 2 != 0:\n            raise ValueError(f\"Boxsize {args.downsample} is not even!\")\n        if args.downsample >= D:\n            raise ValueError(\n                f\"New boxsize {args.downsample} must be \"\n                f\"smaller than original box size {D}!\"\n            )\n\n    # load model\n    is_vae = \"players\" in cfg[\"model_args\"]  # could be improved\n    if is_vae:\n        model, lattice = HetOnlyVAE.load(cfg, args.weights, device=device)\n        decoder = model.decoder\n    else:\n        decoder, lattice = load_decoder(cfg, args.weights, device=device)\n    decoder.eval()\n\n    # Multiple z\n    if args.z_start or args.zfile:\n        # Get z values\n        if args.z_start:\n            args.z_start = np.array(args.z_start)\n            args.z_end = np.array(args.z_end)\n            z = np.repeat(np.arange(args.n, dtype=np.float32), zdim).reshape(\n                (args.n, zdim)\n            )\n            z *= (args.z_end - args.z_start) / (args.n - 1)  # type: ignore\n            z += args.z_start\n        else:\n            z = np.loadtxt(args.zfile).reshape(-1, zdim)\n\n        os.makedirs(args.o, exist_ok=True)\n        logger.info(f\"Generating {len(z)} volumes\")\n        for i, zz in enumerate(z, start=args.vol_start_index):\n            logger.info(zz)\n            if args.downsample:\n                extent = lattice.extent * (args.downsample / (D - 1))\n                vol = decoder.eval_volume(\n                    lattice.get_downsample_coords(args.downsample + 1),\n                    args.downsample + 1,\n                    extent,\n                    norm,\n                    zz,\n                )\n            else:\n                vol = decoder.eval_volume(\n                    lattice.coords, lattice.D, lattice.extent, norm, zz\n                )\n            out_mrc = \"{}/{}{:03d}.mrc\".format(args.o, args.prefix, i)\n            org = reset_origin(vol.shape[0], args.crop, args.Apix) if args.crop else {}\n            vol = postprocess_vol(vol, args)\n            write_mrc(\n                out_mrc, np.array(vol.cpu()).astype(np.float32), Apix=args.Apix, **org\n            )\n\n    # Single z\n    else:\n        z = np.array(args.z)\n        logger.info(z)\n        if args.downsample:\n            extent = lattice.extent * (args.downsample / (D - 1))\n            vol = decoder.eval_volume(\n                lattice.get_downsample_coords(args.downsample + 1),\n                args.downsample + 1,\n                extent,\n                norm,\n                z,\n            )\n        else:\n            vol = decoder.eval_volume(\n                lattice.coords, lattice.D, lattice.extent, norm, z\n            )\n        org = reset_origin(vol.shape[0], args.crop, args.Apix) if args.crop else {}\n        vol = postprocess_vol(vol, args)\n        write_mrc(args.o, np.array(vol.cpu()).astype(np.float32), Apix=args.Apix, **org)\n\n    td = dt.now() - t1\n    logger.info(f\"Finished in {td}\")\n"
  },
  {
    "path": "cryodrgn/commands/filter.py",
    "content": "\"\"\"Interactive filtering of particles plotted using various model variables.\n\nThis command opens an interactive interface in which the particles (or tilts) used in\nthe given reconstruction experiment are plotted as a 2-d scatter plot with trained\nmodel variables as the axes values. This interface allows for lasso-type selection\nof particles within this space which can then be saved upon closing the window;\nyou can also colour the points by a third model variable, or select another pair of\nmodel variables to use as axes.\n\nNote that `cryodrgn analyze` must be run first in the given workdir using the\nepoch to filter on!\n\nExample usage\n-------------\n# If no epoch is given, the default is to find the last available epoch in the workdir\n$ cryodrgn filter 00_trainvae\n\n# Choose an epoch yourself; save final selection to `indices.pkl` without prompting\n$ cryodrgn filter my_outdir --epoch 30 -f\n\n# Choose another epoch; this time choose file name but pre-select directory to save in\n$ cryodrgn filter my_outdir --epoch 30 --sel-dir /data/my_indices/\n\n# If you have done multiple k-means clusterings, you can pick which one to use\n$ cryodrgn filter my_outdir/ -k 25\n\n# If you already have indices you can start by plotting them\n$ cryodrgn filter my_outdir/01_trainvae --plot-inds candidate-particles.pkl\n\n\"\"\"\nimport os\nimport pickle\nimport argparse\nimport yaml\nimport re\nimport logging\nfrom typing import Optional, Sequence\n\nimport numpy as np\nimport pandas as pd\nfrom scipy.spatial import transform\nimport matplotlib.pyplot as plt\nimport seaborn as sns\nfrom matplotlib import colors\nfrom matplotlib.backend_bases import MouseEvent, MouseButton\nfrom matplotlib.widgets import LassoSelector, RadioButtons, Button\nfrom matplotlib.path import Path as PlotPath\nfrom matplotlib.gridspec import GridSpec\n\ntry:\n    import matplotlib\n\n    matplotlib.use(\"TkAgg\")\nexcept ImportError:\n    # If TkAgg is not available, fall back upon the default interactive backend.\n    pass\n\nfrom cryodrgn import analysis, utils\nfrom cryodrgn.dataset import ImageDataset, TiltSeriesData\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    \"\"\"Specifies the command-line interface used by `cryodrgn filter`.\"\"\"\n    parser.add_argument(\n        \"outdir\", type=os.path.abspath, help=\"experiment output directory\"\n    )\n\n    parser.add_argument(\n        \"--epoch\",\n        \"-e\",\n        type=int,\n        default=-1,\n        help=\"which train epoch to use for filtering\",\n    )\n    parser.add_argument(\n        \"--kmeans\",\n        \"-k\",\n        type=int,\n        default=-1,\n        help=\"which set of k-means clusters to use for filtering\",\n    )\n    parser.add_argument(\n        \"--force\",\n        \"-f\",\n        action=\"store_true\",\n        help=\"save selection to `indices.pkl` without prompting\",\n    )\n    parser.add_argument(\n        \"--plot-inds\",\n        type=str,\n        help=\"path to a file containing previously selected indices \"\n        \"that will be plotted at the beginning\",\n    )\n    parser.add_argument(\n        \"--sel-dir\",\n        type=str,\n        help=\"directory to save the particle selection into\",\n    )\n\n\ndef main(args: argparse.Namespace) -> None:\n    \"\"\"Launching the interactive interface for filtering particles from command-line.\"\"\"\n\n    if args.sel_dir is not None:\n        if not os.path.exists(args.sel_dir):\n            raise ValueError(f\"Directory {args.sel_dir} does not exist!\")\n        elif not os.path.isdir(args.sel_dir):\n            raise ValueError(f\"Path {args.sel_dir} is not a directory!\")\n\n    workdir = args.outdir\n    epoch = args.epoch\n    kmeans = args.kmeans\n    plot_inds = args.plot_inds\n\n    train_configs_file = os.path.join(workdir, \"config.yaml\")\n    if not os.path.exists(train_configs_file):\n        raise ValueError(\"Missing config.yaml file in given output folder!\")\n\n    conf_fls = [fl for fl in os.listdir(workdir) if re.fullmatch(r\"z\\.[0-9]+\\.pkl\", fl)]\n\n    if not conf_fls:\n        raise NotImplementedError(\n            \"Filtering is not available for the output \"\n            \"of homogeneous reconstruction!\"\n        )\n\n    with open(train_configs_file, \"r\") as f:\n        train_configs = yaml.safe_load(f)\n\n    # Default behavior: use latest epoch in the output folder with available results\n    if epoch == -1:\n        epoch = max(int(x.split(\".\")[1]) for x in conf_fls)\n        logger.info(f\"Using epoch {epoch} for filtering...\")\n\n    # Find folder containing analysis outputs for the given epoch; load z-latent-space\n    # embeddings produced by the heterogeneous reconstruction model\n    anlzdir = os.path.join(workdir, f\"analyze.{epoch}\")\n    if not os.path.isdir(anlzdir):\n        raise ValueError(\n            f\"No analysis available for epoch {epoch} \"\n            f\"— first run `cryodrgn analyze {workdir} {epoch}`\"\n        )\n    z = utils.load_pkl(os.path.join(workdir, f\"z.{epoch}.pkl\"))\n\n    # Get poses either from input file or from reconstruction results if ab-initio\n    if \"poses\" in train_configs[\"dataset_args\"]:\n        pose_pkl = train_configs[\"dataset_args\"][\"poses\"]\n    else:\n        pose_pkl = os.path.join(workdir, f\"pose.{epoch}.pkl\")\n\n    # Load poses and initial indices for plotting if they have been specified\n    rot, trans = utils.load_pkl(pose_pkl)\n    if train_configs[\"dataset_args\"][\"ctf\"] is not None:\n        ctf_params = utils.load_pkl(train_configs[\"dataset_args\"][\"ctf\"])\n    else:\n        ctf_params = None\n\n    # Load the set of indices used to filter original dataset and apply it to inputs;\n    # we also need the number of particles in the dataset to produce inverse selection\n    pre_indices = None if plot_inds is None else utils.load_pkl(plot_inds)\n    if \"encode_mode\" in train_configs[\"model_args\"]:\n        enc_mode = train_configs[\"model_args\"][\"encode_mode\"]\n    else:\n        enc_mode = \"autodec\"\n\n    # Load the set of indices used to filter the original dataset and apply it to inputs\n    if isinstance(train_configs[\"dataset_args\"][\"ind\"], int):\n        indices = slice(train_configs[\"dataset_args\"][\"ind\"])\n    elif train_configs[\"dataset_args\"][\"ind\"] is not None:\n        indices = utils.load_pkl(train_configs[\"dataset_args\"][\"ind\"])\n    else:\n        indices = None\n\n    imgs_fl = train_configs[\"dataset_args\"][\"particles\"]\n    if ctf_params is not None and enc_mode != \"tilt\":\n        all_indices = np.array(range(ctf_params.shape[0]))\n\n    # For tilt-series inputs we can't use the (tilt-level) CTF parameters to get the\n    # number of particles, so we need to load the tilt-series data itself\n    elif enc_mode == \"tilt\":\n        pt, tp = TiltSeriesData.parse_particle_tilt(imgs_fl)\n        all_indices = np.array(range(len(pt)))\n\n    # We thus also need to load the image dataset metadata to get the number of\n    # particles for inverse selection in the case of SPA inputs with no CTF parameters\n    else:\n        all_indices = np.array(range(len(ImageDataset(mrcfile=imgs_fl, lazy=True))))\n\n    if indices is not None:\n        ctf_params = ctf_params[indices, :] if ctf_params is not None else None\n        all_indices = all_indices[indices]\n\n        # We only need to filter the poses if they weren't generated by the model\n        if \"poses\" in train_configs[\"dataset_args\"]:\n            rot = rot[indices, :, :]\n            trans = trans[indices, :]\n\n    # Load PCA and UMAP clusterings of z-latent-space embeddings of particles, and the\n    # k-means segmentations of these clusterings\n    pc, pca = analysis.run_pca(z)\n    umap = utils.load_pkl(os.path.join(anlzdir, \"umap.pkl\"))\n\n    if kmeans == -1:\n        kmeans_dirs = [\n            d\n            for d in os.listdir(anlzdir)\n            if os.path.isdir(os.path.join(anlzdir, d))\n            and re.match(r\"^kmeans[0-9]+$\", d)\n        ]\n\n        if len(kmeans_dirs) == 0:\n            raise RuntimeError(\n                \"Did not find any k-means clustering result \"\n                \"outputs for this experiment!\"\n            )\n\n        kmeans_dir = os.path.join(anlzdir, kmeans_dirs[0])\n        if len(kmeans_dirs) > 1:\n            print(\n                \"Found more than one set of k-means results but no \"\n                \"particular k-means set specified, \"\n                f\"defaulting to {kmeans_dir}\"\n            )\n\n    else:\n        kmeans_dir = os.path.join(anlzdir, f\"kmeans{kmeans}\")\n\n        if not os.path.exists(kmeans_dir):\n            raise ValueError(\n                \"This experiment does not contain results for \"\n                f\"k-means clustering using k={kmeans}!\"\n            )\n\n    kmeans_lbls = utils.load_pkl(os.path.join(kmeans_dir, \"labels.pkl\"))\n    znorm = np.sum(z**2, axis=1) ** 0.5\n\n    if rot.shape[0] == z.shape[0]:\n        plot_df = analysis.load_dataframe(\n            z=z,\n            pc=pc,\n            euler=transform.Rotation.from_matrix(rot).as_euler(\"zyz\", degrees=True),\n            trans=trans,\n            labels=kmeans_lbls,\n            umap=umap,\n            znorm=znorm,\n        )\n        if ctf_params is not None:\n            plot_df[\"df1\"] = ctf_params[:, 2]\n            plot_df[\"df2\"] = ctf_params[:, 3]\n            plot_df[\"dfang\"] = ctf_params[:, 4]\n            plot_df[\"phase\"] = ctf_params[:, 8]\n\n    # Tilt-series outputs have tilt-level CTFs and poses but particle-level model\n    # results, thus we ignore the former in this case for now\n    else:\n        plot_df = analysis.load_dataframe(\n            z=z, pc=pc, labels=kmeans_lbls, umap=umap, znorm=znorm\n        )\n\n    # Launch the plot and the interactive command-line prompt; once points are selected,\n    # close the figure to avoid interference with other plots\n    selector = SelectFromScatter(plot_df, pre_indices)\n    selected_indices = [all_indices[i] for i in selector.indices]\n    plt.close()\n\n    if selected_indices:\n        select_str = \" ... \".join(\n            [\n                \",\".join([str(i) for i in selected_indices[:6]]),\n                \",\".join([str(i) for i in selected_indices[-6:]]),\n            ]\n        )\n        print(\n            f\"Selected {len(selected_indices)} particles from original list of \"\n            f\"{len(all_indices)} particles numbered \"\n            f\"[{min(all_indices)}, ... , {max(all_indices)}]:\\n{select_str}\"\n        )\n\n        if args.force:\n            filename = \"indices\"\n        else:\n            if args.sel_dir:\n                sel_msg = f\"Enter filename to save selection under {args.sel_dir} \"\n            else:\n                sel_msg = \"Enter filename to save selection \"\n            filename = input(sel_msg + \"(absolute, without extension):\").strip()\n        if args.sel_dir:\n            filename = os.path.join(args.sel_dir, filename)\n\n        # Saving the selected indices\n        if filename:\n            selected_dir = os.path.dirname(filename)\n            if selected_dir:\n                os.makedirs(selected_dir, exist_ok=True)\n\n            selected_full_path = filename + \".pkl\"\n            print(f\"Saving selection to `{selected_full_path}`\")\n            with open(selected_full_path, \"wb\") as file:\n                pickle.dump(np.array(selected_indices, dtype=int), file)\n\n            # Saving the inverse selection\n            inverse_filename = filename + \"_inverse.pkl\"\n            inverse_indices = np.setdiff1d(all_indices, selected_indices)\n            print(f\"Saving inverse selection to `{inverse_filename}`\")\n            with open(inverse_filename, \"wb\") as file:\n                pickle.dump(np.array(inverse_indices, dtype=int), file)\n\n    else:\n        print(\"Exiting without having made a selection.\")\n\n\nclass SelectFromScatter:\n    \"\"\"An interactive scatterplot for choosing particles using a lasso tool.\"\"\"\n\n    def __init__(\n        self, data_table: pd.DataFrame, pre_indices: Optional[Sequence[int]] = None\n    ) -> None:\n        self.data_table = data_table\n        self.scatter = None\n\n        # Create a plotting region subdivided into three parts vertically, the middle\n        # big part being used for the scatterplot and the thin sides used for legends\n        self.fig = plt.figure(constrained_layout=True)\n        gs = self.gridspec()\n        self.main_ax = self.fig.add_subplot(gs[:, 1])\n\n        # Find the columns in the given data frame that can be used as plotting\n        # covariates based on being a numeric non-index column\n        self.select_cols = [\n            col for col in data_table.select_dtypes(\"number\").columns if col != \"index\"\n        ]\n\n        self.xcol, self.ycol = \"UMAP1\", \"UMAP2\"\n        self.color_col = \"None\"\n        self.pnt_colors = None\n\n        # Create user interfaces for selecting the covariates to plot and each axis\n        lax = self.fig.add_subplot(gs[0, 0])\n        lax.axis(\"off\")\n        lax.set_title(\"choose\\nx-axis\", size=13)\n        self.menu_x = RadioButtons(lax, labels=self.select_cols, active=0)\n        self.menu_x.on_clicked(self.update_xaxis)\n\n        rax = self.fig.add_subplot(gs[1, 0])\n        rax.axis(\"off\")\n        rax.set_title(\"choose\\ny-axis\", size=13)\n        self.menu_y = RadioButtons(rax, labels=self.select_cols, active=1)\n        self.menu_y.on_clicked(self.update_yaxis)\n\n        # Create interface for coloring the plotted points by the values of a covariate\n        cax = self.fig.add_subplot(gs[:, 2])\n        cax.axis(\"off\")\n        cax.set_title(\"choose\\ncolors\", size=13)\n        self.menu_col = RadioButtons(cax, labels=[\"None\"] + self.select_cols, active=0)\n        self.menu_col.on_clicked(self.choose_colors)\n\n        # Add the interface buttons for saving a selection to file and exiting without\n        # saving; the save button is only made visible when a selection is made\n        self.save_ax = self.fig.add_subplot(gs[2, 0])\n        self.exit_ax = self.fig.add_subplot(gs[3, 0])\n        self.save_btn = Button(\n            self.save_ax,\n            \"Save Selection\",\n            color=\"#164316\",\n            hovercolor=\"#01BC01\",\n        )\n        self.exit_btn = Button(\n            self.exit_ax,\n            \"Exit Without Saving\",\n            color=\"#601515\",\n            hovercolor=\"#BA0B0B\",\n        )\n        self.save_btn.label.set_color(\"white\")\n        self.exit_btn.label.set_color(\"white\")\n        self.save_btn.on_clicked(self.save_click)\n        self.exit_btn.on_clicked(self.exit_click)\n        self.save_ax.set_visible(False)\n        self.exit_ax.set_visible(True)\n\n        # Create and initialize user interface for selecting points in the scatterplot\n        self.lasso = LassoSelector(self.main_ax, onselect=self.choose_points)\n        self.indices = pre_indices if pre_indices is not None else list()\n        self.pik_txt = None\n        self.hover_txt = None\n\n        self.handl_id = self.fig.canvas.mpl_connect(\n            \"motion_notify_event\", self.hover_points\n        )\n        self.fig.canvas.mpl_connect(\"button_press_event\", self.on_click)\n        self.fig.canvas.mpl_connect(\"button_release_event\", self.on_release)\n\n        self.plot()\n\n    def gridspec(self) -> GridSpec:\n        \"\"\"Defines the layout of the plots and menus in the interactive interface.\"\"\"\n        return self.fig.add_gridspec(\n            4, 3, width_ratios=[1, 7, 1], height_ratios=[7, 7, 1, 1]\n        )\n\n    def plot(self) -> None:\n        \"\"\"Redraw the plot using the current plot info upon e.g. input from user.\"\"\"\n        self.main_ax.clear()\n        pnt_colors = [\"gray\" for _ in range(self.data_table.shape[0])]\n\n        # With a non-empty selection, change the color of the selected points\n        # and make the save button visible; otherwise, remove the save button again\n        if len(self.indices) > 0:\n            for idx in self.indices:\n                pnt_colors[idx] = \"goldenrod\"\n            self.save_ax.set_visible(True)\n        else:\n            self.save_ax.set_visible(False)\n\n        if self.color_col != \"None\" and len(self.indices) == 0:\n            clr_vals = self.data_table[self.color_col]\n\n            if clr_vals.dtype == np.int64:\n                use_cmap = sns.color_palette(\"tab10\", as_cmap=True)\n\n                def use_norm(x):\n                    return x\n\n            elif clr_vals.min() < 0 < clr_vals.max():\n                use_max = max(abs(clr_vals))\n                use_norm = colors.Normalize(vmin=-use_max, vmax=use_max)\n                use_cmap = sns.color_palette(\"Spectral\", as_cmap=True)\n\n            elif clr_vals.max() < 0:\n                use_norm = colors.Normalize(vmin=clr_vals.min(), vmax=0)\n                use_cmap = sns.color_palette(\"ch:s=1.25,rot=-.7\", as_cmap=True)\n            else:\n                use_norm = colors.Normalize(vmin=0, vmax=clr_vals.max())\n                use_cmap = sns.color_palette(\"ch:s=0.25,rot=-.7\", as_cmap=True)\n\n            pnt_colors = use_cmap(use_norm(self.data_table[self.color_col]))\n\n        # Plot the points with the chosen colors and axes on a labelled scatterplot\n        self.scatter = self.main_ax.scatter(\n            x=self.data_table[self.xcol],\n            y=self.data_table[self.ycol],\n            s=1,\n            alpha=0.5,\n            c=pnt_colors,\n        )\n        self.main_ax.set_xlabel(self.xcol, size=17, weight=\"semibold\")\n        self.main_ax.set_ylabel(self.ycol, size=17, weight=\"semibold\")\n        self.main_ax.set_title(\"Select Points Manually\", size=23, weight=\"semibold\")\n\n        self.pik_txt = self.main_ax.text(\n            0.99,\n            0.01,\n            f\"# of selected particles: {len(self.indices)}\",\n            size=11,\n            fontstyle=\"italic\",\n            ha=\"right\",\n            va=\"bottom\",\n            transform=self.main_ax.transAxes,\n        )\n        plt.show()\n        plt.draw()\n\n    def update_xaxis(self, xlbl: str) -> None:\n        \"\"\"When we choose a new x-axis label, we remake the plot with the new axes.\"\"\"\n        self.xcol = xlbl\n        self.plot()\n\n    def update_yaxis(self, ylbl: str) -> None:\n        \"\"\"When we choose a new y-axis label, we remake the plot with the new axes.\"\"\"\n        self.ycol = ylbl\n        self.plot()\n\n    def choose_colors(self, chosen_colors: str) -> None:\n        \"\"\"User selecting new colors from menu necessitate updating the plot.\"\"\"\n        self.color_col = chosen_colors\n\n        if self.color_col != \"None\":\n            self.indices = list()\n\n        self.plot()\n\n    def choose_points(self, verts: np.array) -> None:\n        \"\"\"Update the chosen points and the plot when points are circled by the user.\"\"\"\n        self.indices = np.where(\n            PlotPath(verts).contains_points(self.scatter.get_offsets())\n        )[0]\n\n        self.color_col = \"None\"\n        self.menu_col.set_active(0)\n        self.plot()\n\n    def hover_points(self, event: MouseEvent) -> None:\n        \"\"\"Update the plot label listing points the mouse is currently hovering over.\"\"\"\n\n        # Erase any existing annotation for points hovered over\n        if self.hover_txt is not None and self.hover_txt.get_text():\n            self.hover_txt.set_text(\"\")\n            self.fig.canvas.draw_idle()\n\n        # If hovering over the plotting region, find if we are hovering over any points\n        if event.inaxes == self.main_ax:\n            cont, ix = self.scatter.contains(event)\n\n            if cont:\n                ant_lbls = [\n                    str(int(self.data_table.iloc[x][\"index\"])) for x in ix[\"ind\"]\n                ]\n\n                # If there are a lot of points we are hovering over, shorten the label\n                if len(ant_lbls) > 4:\n                    ant_lbls = ant_lbls[:4]\n                    ant_txt = \",\".join(ant_lbls) + \",...\"\n                else:\n                    ant_txt = \",\".join(ant_lbls)\n\n                # Add the new label to the bottom-left corner and redraw the plot\n                self.hover_txt = self.main_ax.text(\n                    0.01,\n                    0.01,\n                    f\"hovering over particles:\\n{ant_txt}\",\n                    size=11,\n                    fontstyle=\"italic\",\n                    ha=\"left\",\n                    va=\"bottom\",\n                    transform=self.main_ax.transAxes,\n                )\n                self.fig.canvas.draw_idle()\n\n    def on_click(self, event: MouseEvent) -> None:\n        \"\"\"When we click the mouse button to make a selection, we disable hover-text.\"\"\"\n        if hasattr(event, \"button\") and event.button is MouseButton.LEFT:\n            self.fig.canvas.mpl_disconnect(self.handl_id)\n\n    def on_release(self, event: MouseEvent) -> None:\n        \"\"\"When the mouse is released after making a selection, re-enable hover-text.\"\"\"\n        if hasattr(event, \"button\") and event.button is MouseButton.LEFT:\n            self.handl_id = self.fig.canvas.mpl_connect(\n                \"motion_notify_event\", self.hover_points\n            )\n\n    def save_click(self, event: MouseEvent) -> None:\n        \"\"\"When the save button is clicked, we close display.\"\"\"\n        if hasattr(event, \"button\") and event.button is MouseButton.LEFT:\n            # Close the plot so we can move on to saving the selection\n            plt.close(\"all\")\n\n    def exit_click(self, event: MouseEvent) -> None:\n        \"\"\"When the exit button is clicked, we clear the selection and close display.\"\"\"\n        if hasattr(event, \"button\") and event.button is MouseButton.LEFT:\n            self.indices = list()\n            plt.close(\"all\")\n"
  },
  {
    "path": "cryodrgn/commands/graph_traversal.py",
    "content": "\"\"\"Construct the shortest path along a nearest neighbor graph in the latent z-space.\n\nExample usage\n-------------\n# Find the path between kmeans cluster centers from cryodrgn analyze\n$ cryodrgn graph_traversal my_workdir/z.50.pkl \\\n                           --anchors my_workdir/analyze.50/centers_ind.txt \\\n                           -o graph_traversal/z-path.txt \\\n                           --outind graph_traversal/z-path.ind.txt\n\nSee also\n--------\n`cryodrgn eval_vol` for generating volumes from the path (See the cryodrgn docs for more info)\n`cryodrgn direct_traversal` for direct interpolation between points\n\n\"\"\"\nimport argparse\nimport os\nimport pickle\nimport logging\nimport numpy as np\nimport pandas as pd\nfrom typing import List, Tuple\nfrom heapq import heappop, heappush\nimport torch\nfrom cryodrgn.commands.direct_traversal import parse_anchors\nfrom datetime import datetime as dt\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    \"\"\"The command-line arguments for use with `cryodrgn graph_traversal`.\"\"\"\n\n    parser.add_argument(\"zfile\", help=\"Input .pkl file containing z-embeddings\")\n    parser.add_argument(\n        \"--anchors\",\n        required=True,\n        nargs=\"+\",\n        help=\"List of anchor point indices in the given file, either given \"\n        \"directly as integers, or in a .txt file(s).\",\n    )\n    parser.add_argument(\n        \"--max-neighbors\",\n        type=int,\n        default=10,\n        help=\"Maximum number of nearest neighbors to consider when constructing \"\n        \"the nearest neighbor graph. This limits the number of connections per node, \"\n        \"improving computational efficiency. (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--avg-neighbors\",\n        type=float,\n        default=5,\n        help=\"Average number of neighbors to aim for each point in the graph. \"\n        \"This parameter adjusts the maximum distance to ensure a balanced graph \"\n        \"density. (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--batch-size\",\n        type=int,\n        default=1000,\n        help=\"Number of data points to process at once when computing nearest \"\n        \"neighbors. Larger batch sizes may improve speed but require more memory. \"\n        \"(default: %(default)s)\",\n    )\n\n    parser.add_argument(\n        \"--outtxt\",\n        \"-o\",\n        type=os.path.abspath,\n        default=\"z-path.txt\",\n        metavar=\"Z-PATH.TXT\",\n        help=\"Output .txt file for path z-values (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--outind\",\n        type=os.path.abspath,\n        default=\"z-path-indices.txt\",\n        metavar=\"IND-PATH.TXT\",\n        help=\"Output .txt file for path indices (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--verbose\",\n        action=\"store_true\",\n        help=\"Print path values, indices to screen\",\n    )\n\n\nclass GraphLatentTraversor:\n    \"\"\"An engine for finding a path between images in a z-latent-space embedding.\"\"\"\n\n    def __init__(self, edges: List[Tuple[int, int, float]]) -> None:\n        \"\"\"\n        Everything after here is derived from (weights, actions, probs)\n        for computational efficiency\n\n        Arguments\n        ---------\n            edges: A list of tuples (src, dest, distance)\n\n        \"\"\"\n        # FIXME: nodes and goal nodes should be the same\n        self.nodes = set([x[0] for x in edges] + [x[1] for x in edges])\n        self.edges = {x: set() for x in self.nodes}\n        self.edge_length = dict()\n\n        for s, d, L in edges:\n            assert isinstance(s, int) and isinstance(d, int) and isinstance(L, float)\n            self.edges[s].add(d)\n            self.edge_length[(s, d)] = L\n\n    def find_path(self, src: int, dest: int) -> Tuple[List[int], float]:\n        \"\"\"Find the shortest path between two nodes in the graph.\"\"\"\n\n        visited = set()\n        unvisited = list()\n        distances = dict()\n        predecessors = dict()\n        distances[src] = 0\n        heappush(unvisited, (0, src))\n\n        while unvisited:\n            # Visit the neighbors\n            dist, v = heappop(unvisited)\n            if v in visited or v not in self.edges:\n                continue\n\n            visited.add(v)\n            if v == dest:\n                path = list()\n                pred = v\n\n                while pred is not None:\n                    path.append(pred)\n                    pred = predecessors.get(pred, None)\n\n                return path[::-1], dist\n\n            for neighbor in self.edges[v]:\n                if neighbor not in visited:\n                    new_distance = dist + self.edge_length[(v, neighbor)]\n\n                    if new_distance < distances.get(neighbor, float(\"inf\")):\n                        distances[neighbor] = new_distance\n                        heappush(unvisited, (new_distance, neighbor))\n                        predecessors[neighbor] = v\n\n        # Couldn't find a path\n        return None, None\n\n\ndef main(args: argparse.Namespace) -> None:\n    \"\"\"Find the shortest path in a z-space neighbor graph (see `add_args` above).\"\"\"\n    zdata_np = pickle.load(open(args.zfile, \"rb\"))\n    zdata = torch.from_numpy(zdata_np)\n\n    use_cuda = torch.cuda.is_available()\n    print(f\"Use cuda {use_cuda}\")\n    device = torch.device(\"cuda\" if use_cuda else \"cpu\")\n    zdata = zdata.to(device)\n    N, D = zdata.shape\n\n    anchors = parse_anchors(args.anchors, zdata, args.zfile)\n    n2 = (zdata * zdata).sum(-1, keepdim=True)\n    B = min(args.batch_size, N)\n    max_neighbors = min(args.max_neighbors, B)\n    avg_neighbors = min(args.avg_neighbors, B)\n    ndist = torch.empty(N, max_neighbors, device=device)\n    neighbors = torch.empty(N, max_neighbors, dtype=torch.long, device=device)\n\n    for i in range(0, N, B):\n        # (a-b)^2 = a^2 + b^2 - 2ab\n        print(f\"Working on images {i}-{min(N, i+B)}\")\n        batch_dist = n2[i : i + B] + n2.t() - 2 * torch.mm(zdata[i : i + B], zdata.t())\n        ndist[i : i + B], neighbors[i : i + B] = batch_dist.topk(\n            max_neighbors, dim=-1, largest=False\n        )\n\n    assert ndist.min() >= -1e-3, ndist.min()\n\n    # convert d^2 to d\n    ndist = ndist.clamp(min=0).pow(0.5)\n    if args.avg_neighbors:\n        total_neighbors = int(N * avg_neighbors)\n        max_dist = ndist.view(-1).topk(total_neighbors, largest=False)[0][-1]\n    else:\n        max_dist = None\n    print(\n        f\"Max dist between neighbors: {max_dist:.4g}  \"\n        f\"(to enforce average of {avg_neighbors} neighbors)\"\n    )\n\n    if max_dist is not None:\n        max_dist = max_dist.to(\"cpu\")\n    neighbors = neighbors.to(\"cpu\")\n    ndist = ndist.to(\"cpu\")\n    edges = []\n    for i in range(neighbors.shape[0]):\n        for j in range(neighbors.shape[1]):\n            if max_dist is None or ndist[i, j] < max_dist:\n                edges.append((int(i), int(neighbors[i, j]), float(ndist[i, j])))\n\n    graph = GraphLatentTraversor(edges)\n    full_path = list()\n    zdata_df = pd.DataFrame()\n\n    t1 = dt.now()\n\n    for i in range(len(anchors) - 1):\n        anchor_str = f\"{anchors[i]}->{anchors[i + 1]}\"\n        src, dest = anchors[i], anchors[i + 1]\n        path, total_distance = graph.find_path(src, dest)\n        path_zdata = zdata[path].cpu().numpy()\n        dists = ((path_zdata[1:, :] - path_zdata[0:-1, :]) ** 2).sum(axis=1) ** 0.5\n\n        if path is not None:\n            if full_path and full_path[-1] == path[0]:\n                path = path[1:]\n            else:\n                dists = [0] + dists.tolist()\n\n            new_df = pd.DataFrame(\n                zdata_np[path],\n                index=path,\n                columns=[f\"z{i + 1}\" for i in range(D)],\n            )\n            new_df[\"dist\"] = dists\n            zdata_df = pd.concat([zdata_df, new_df])\n            full_path += path\n\n            euc_dist = ((path_zdata[0] - path_zdata[-1]) ** 2).sum() ** 0.5\n            print(f\"Total path distance {anchor_str}: {total_distance:.4g}\")\n            print(f\" Euclidean distance {anchor_str}: {euc_dist:.4g}\")\n        else:\n            logger.warning(f\"Could not find a {anchor_str} path!\")\n            full_path = None\n            break\n\n    if full_path:\n        if args.verbose:\n            zdata_df.index = [\n                f\"{i}(a)\" if i in anchors else str(i) for i in zdata_df.index\n            ]\n            zdata_df.index.name = \"ind\"\n            print_data = zdata_df.round(3).to_csv(sep=\"\\t\")\n            logger.info(f\"Found shortest nearest-neighbor path:\\n{print_data}\")\n\n        if args.outind:\n            if not os.path.exists(os.path.dirname(args.outind)):\n                os.makedirs(os.path.dirname(args.outind))\n            logger.info(\n                f\"Saving path indices relative to {args.zfile} to {args.outind}\"\n            )\n            np.savetxt(args.outind, full_path, fmt=\"%d\")\n\n        if args.outtxt:\n            if not os.path.exists(os.path.dirname(args.outtxt)):\n                os.makedirs(os.path.dirname(args.outtxt))\n            logger.info(f\"Saving path z-values to {args.outtxt}\")\n            np.savetxt(args.outtxt, zdata_np[full_path])\n\n        t2 = dt.now()\n        elapsed_time = t2 - t1\n        logger.info(f\"Graph traversal completed in {elapsed_time}\")\n\n    elif len(anchors) > 2:\n        logger.warning(f\"Could not find a path between {anchors[0]} and {anchors[-1]}!\")\n"
  },
  {
    "path": "cryodrgn/commands/parse_ctf_csparc.py",
    "content": "\"\"\"Parse CTF parameters from a cryoSPARC particles.cs file\"\"\"\n\nimport argparse\nimport os\nimport pickle\nimport logging\nimport numpy as np\nfrom cryodrgn import ctf\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser):\n    parser.add_argument(\"cs\", help=\"Input cryosparc particles.cs file\")\n    parser.add_argument(\n        \"-o\", type=os.path.abspath, required=True, help=\"Output pkl of CTF parameters\"\n    )\n    parser.add_argument(\n        \"--png\", metavar=\"PNG\", type=os.path.abspath, help=\"Optionally plot the CTF\"\n    )\n\n    group = parser.add_argument_group(\"Optionally provide missing image parameters\")\n    group.add_argument(\"-D\", type=int, help=\"Image size in pixels\")\n    group.add_argument(\"--Apix\", type=float, help=\"Angstroms per pixel\")\n    return parser\n\n\ndef main(args):\n    if not os.path.exists(args.cs):\n        raise FileNotFoundError(f\"Input file {args.cs} not found\")\n    if not args.cs.endswith(\".cs\"):\n        raise ValueError(\"Input file must be a .cs file\")\n    if not args.o.endswith(\".pkl\"):\n        raise ValueError(\"Output CTF parameters must be .pkl file\")\n\n    metadata = np.load(args.cs)\n    N = len(metadata)\n    logger.info(\"{} particles\".format(N))\n\n    # sometimes blob/shape, blob/psize_A are missing from the .cs file\n    try:\n        D = metadata[\"blob/shape\"][0][0]\n        Apix = metadata[\"blob/psize_A\"]\n    except ValueError:\n        assert args.D, \"Must provide image size with -D\"\n        assert args.Apix, \"Must provide pixel size with --Apix\"\n        D = args.D\n        Apix = args.Apix\n\n    ctf_params = np.zeros((N, 9))\n    ctf_params[:, 0] = D\n    ctf_params[:, 1] = Apix\n    fields = (\n        \"ctf/df1_A\",\n        \"ctf/df2_A\",\n        \"ctf/df_angle_rad\",\n        \"ctf/accel_kv\",\n        \"ctf/cs_mm\",\n        \"ctf/amp_contrast\",\n        \"ctf/phase_shift_rad\",\n    )\n    for i, f in enumerate(fields):\n        ctf_params[:, i + 2] = metadata[f]\n        if f in (\"ctf/df_angle_rad\", \"ctf/phase_shift_rad\"):  # convert to degrees\n            ctf_params[:, i + 2] *= 180 / np.pi\n\n    ctf.print_ctf_params(ctf_params[0])\n    logger.info(\"Saving {}\".format(args.o))\n    with open(args.o, \"wb\") as f:\n        pickle.dump(ctf_params.astype(np.float32), f)\n    if args.png:\n        import matplotlib.pyplot as plt\n\n        ctf.plot_ctf(int(ctf_params[0, 0]), ctf_params[0, 1], ctf_params[0, 2:])\n        plt.savefig(args.png)\n        logger.info(args.png)\n\n\nif __name__ == \"__main__\":\n    parser = argparse.ArgumentParser(description=__doc__)\n    main(add_args(parser).parse_args())\n"
  },
  {
    "path": "cryodrgn/commands/parse_ctf_star.py",
    "content": "\"\"\"Parse contrast transfer function values from a RELION .star file into separate file.\n\nThis command is often used as a part of preparing inputs for training commands such as\n`train_vae` and `abinit_homo` when particles are coming from a .star file.\n\nExample usage\n-------------\n$ cryodrgn parse_ctf_star particles_from_M.star -o ctf.pkl -D 294 --Apix 1.7\n\n\"\"\"\nimport argparse\nimport os\nimport pickle\nimport logging\nimport numpy as np\nfrom cryodrgn import ctf\nfrom cryodrgn.starfile import Starfile\n\nlogger = logging.getLogger(__name__)\n\nHEADERS = [\n    \"_rlnDefocusU\",\n    \"_rlnDefocusV\",\n    \"_rlnDefocusAngle\",\n    \"_rlnVoltage\",\n    \"_rlnSphericalAberration\",\n    \"_rlnAmplitudeContrast\",\n    \"_rlnPhaseShift\",\n]\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"star\", help=\"Input\")\n\n    parser.add_argument(\n        \"-o\", type=os.path.abspath, required=True, help=\"Output pkl of CTF parameters\"\n    )\n    parser.add_argument(\n        \"--png\", metavar=\"PNG\", type=os.path.abspath, help=\"Optionally plot the CTF\"\n    )\n\n    group = parser.add_argument_group(\"Optionally provide missing image parameters\")\n    group.add_argument(\"-D\", type=int, help=\"Image size in pixels\")\n    group.add_argument(\"--Apix\", type=float, help=\"Angstroms per pixel\")\n    group.add_argument(\"--kv\", type=float, help=\"Accelerating voltage (kV)\")\n    group.add_argument(\"--cs\", type=float, help=\"Spherical abberation (mm)\")\n    group.add_argument(\"-w\", type=float, help=\"Amplitude contrast ratio\")\n    group.add_argument(\"--ps\", type=float, help=\"Phase shift (deg)\")\n\n\ndef main(args: argparse.Namespace) -> None:\n    assert args.o.endswith(\".pkl\"), \"Output CTF parameters must be .pkl file\"\n    stardata = Starfile(args.star)\n    logger.info(f\"{len(stardata)} particles\")\n\n    apix = stardata.apix\n    if apix is None:\n        if args.Apix is None:\n            raise ValueError(\n                f\"Cannot find A/px values in {args.star} \"\n                f\"— must be given manually with --Apix <val> !\"\n            )\n    if args.Apix is not None:\n        apix = args.Apix\n\n    resolution = stardata.resolution\n    if resolution is None:\n        if args.D is None:\n            raise ValueError(\n                f\"Cannot find image size values in {args.star} \"\n                f\"— must be given manually with -D <val> !\"\n            )\n    if args.D is not None:\n        resolution = args.D\n\n    # Sometimes CTF parameters are missing from the star file\n    overrides = dict()\n    if args.kv is not None:\n        logger.info(f\"Overriding accerlating voltage with {args.kv} kV\")\n        overrides[HEADERS[3]] = args.kv\n    if args.cs is not None:\n        logger.info(f\"Overriding spherical abberation with {args.cs} mm\")\n        overrides[HEADERS[4]] = args.cs\n    if args.w is not None:\n        logger.info(f\"Overriding amplitude contrast ratio with {args.w}\")\n        overrides[HEADERS[5]] = args.w\n    if args.ps is not None:\n        logger.info(f\"Overriding phase shift with {args.ps}\")\n        overrides[HEADERS[6]] = args.ps\n\n    ctf_params = np.zeros((len(stardata), 9))\n    ctf_params[:, 0] = resolution\n    ctf_params[:, 1] = apix\n    for i, header in enumerate(\n        [\n            \"_rlnDefocusU\",\n            \"_rlnDefocusV\",\n            \"_rlnDefocusAngle\",\n            \"_rlnVoltage\",\n            \"_rlnSphericalAberration\",\n            \"_rlnAmplitudeContrast\",\n            \"_rlnPhaseShift\",\n        ]\n    ):\n        ctf_params[:, i + 2] = (\n            stardata.get_optics_values(header)\n            if header not in overrides\n            else overrides[header]\n        )\n\n    logger.info(\"CTF parameters for first particle:\")\n    ctf.print_ctf_params(ctf_params[0])\n    logger.info(\"Saving {}\".format(args.o))\n\n    with open(args.o, \"wb\") as f:\n        pickle.dump(ctf_params.astype(np.float32), f)\n\n    if args.png:\n        import matplotlib.pyplot as plt\n\n        assert args.D, \"Need image size to plot CTF\"\n        ctf.plot_ctf(args.D, args.Apix, ctf_params[0, 2:])\n        plt.savefig(args.png)\n        logger.info(args.png)\n"
  },
  {
    "path": "cryodrgn/commands/parse_pose_csparc.py",
    "content": "\"\"\"Parse image poses from a cryoSPARC .cs metafile\"\"\"\n\nimport argparse\nimport os\nimport pickle\nimport logging\nimport numpy as np\nimport torch\nfrom cryodrgn import lie_tools\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"input\", help=\"Cryosparc .cs file\")\n    parser.add_argument(\n        \"--abinit\",\n        action=\"store_true\",\n        help=\"Flag if results are from ab-initio reconstruction\",\n    )\n    parser.add_argument(\n        \"--hetrefine\",\n        action=\"store_true\",\n        help=\"Flag if results are from a heterogeneous refinements (default: homogeneous refinement)\",\n    )\n    parser.add_argument(\n        \"-D\", type=int, required=True, help=\"Box size of reconstruction (pixels)\"\n    )\n    parser.add_argument(\n        \"-o\", metavar=\"PKL\", type=os.path.abspath, required=True, help=\"Output pose.pkl\"\n    )\n    return parser\n\n\ndef main(args: argparse.Namespace) -> None:\n    assert args.input.endswith(\".cs\"), \"Input format must be .cs file\"\n    assert args.o.endswith(\".pkl\"), \"Output format must be .pkl\"\n\n    data = np.load(args.input)\n    # view the first row\n    for i in range(len(data.dtype)):\n        print(i, data.dtype.names[i], data[0][i])\n\n    if args.abinit:\n        RKEY = \"alignments_class_0/pose\"\n        TKEY = \"alignments_class_0/shift\"\n    else:\n        RKEY = \"alignments3D/pose\"\n        TKEY = \"alignments3D/shift\"\n\n    # parse rotations\n    logger.info(f\"Extracting rotations from {RKEY}\")\n    rot = np.array([x[RKEY] for x in data])\n    rot = torch.tensor(rot)\n    rot = lie_tools.expmap(rot)\n    rot = rot.cpu().numpy()\n    logger.info(\"Transposing rotation matrix\")\n    rot = np.array([x.T for x in rot])\n    logger.info(rot.shape)\n\n    # parse translations\n    logger.info(f\"Extracting translations from {TKEY}\")\n    trans = np.array([x[TKEY] for x in data])\n    if args.hetrefine:\n        logger.info(\"Scaling shifts by 2x\")\n        trans *= 2\n    logger.info(trans.shape)\n\n    # convert translations from pixels to fraction\n    trans /= args.D\n\n    # write output\n    logger.info(f\"Writing {args.o}\")\n    with open(args.o, \"wb\") as f:\n        pickle.dump((rot, trans), f)\n"
  },
  {
    "path": "cryodrgn/commands/parse_pose_star.py",
    "content": "\"\"\"Parse image poses from RELION .star file into a separate file for use in cryoDRGN.\n\nThis command is often used as a part of preparing inputs for training commands such as\n`train_vae` and `abinit_homo` when particles are coming from a .star file.\n\nExample usage\n-------------\n$ cryodrgn parse_pose_star particles_from_M.star -o pose.pkl\n\n# override image parameters even if given in file\n$ cryodrgn parse_pose_star particles_from_M.star -o pose.pkl -D 294 --Apix 1.7\n\n\"\"\"\nimport argparse\nimport os\nimport pickle\nimport logging\nimport numpy as np\nfrom cryodrgn import utils\nfrom cryodrgn.starfile import Starfile\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"input\", help=\"RELION .star file\")\n    parser.add_argument(\n        \"--outpkl\",\n        \"-o\",\n        metavar=\"PKL\",\n        type=os.path.abspath,\n        required=True,\n        help=\"Output pose.pkl\",\n    )\n\n    group = parser.add_argument_group(\"Optionally provide missing image parameters\")\n    group.add_argument(\n        \"-D\", type=int, help=\"override box size of reconstruction (pixels)\"\n    )\n    group.add_argument(\n        \"--Apix\",\n        type=float,\n        help=\"Pixel size (A); override if translations are specified in Angstroms\",\n    )\n\n\ndef main(args: argparse.Namespace) -> None:\n    if not args.input.endswith(\".star\"):\n        raise ValueError(\"Input file must be a .star file!\")\n    if not args.outpkl.endswith(\".pkl\"):\n        raise ValueError(\"Output file must be a .pkl file (pickled Python format)!\")\n\n    starfile = Starfile(args.input)\n    logger.info(f\"{len(starfile)} particles\")\n    apix, resolution = starfile.apix, starfile.resolution\n\n    if args.D is not None:\n        resolution = np.array([args.D for _ in range(len(starfile))])\n    if args.Apix is not None:\n        apix = np.array([args.Apix for _ in range(len(starfile))])\n    if resolution is None:\n        raise ValueError(\n            f\"Must provide image size with -D as none found in `{args.input}`!\"\n        )\n\n    # parse rotations\n    euler = np.zeros((len(starfile), 3))\n    euler[:, 0] = starfile.df[\"_rlnAngleRot\"]\n    euler[:, 1] = starfile.df[\"_rlnAngleTilt\"]\n    euler[:, 2] = starfile.df[\"_rlnAnglePsi\"]\n    logger.info(\"Euler angles (Rot, Tilt, Psi):\")\n    logger.info(euler[0])\n    logger.info(\"Converting to rotation matrix:\")\n    rot = utils.R_from_relion(euler)\n\n    logger.info(rot[0])\n\n    # parse translations\n    trans = np.zeros((len(starfile), 2))\n    if \"_rlnOriginX\" in starfile.df.columns and \"_rlnOriginY\" in starfile.df.columns:\n        # translations in pixels\n        trans[:, 0] = starfile.df[\"_rlnOriginX\"]\n        trans[:, 1] = starfile.df[\"_rlnOriginY\"]\n    elif (\n        \"_rlnOriginXAngst\" in starfile.df.columns\n        and \"_rlnOriginYAngst\" in starfile.df.columns\n    ):\n        # translation in Angstroms (Relion 3.1)\n        if apix is None:\n            raise ValueError(\n                f\"Must provide --Apix argument to convert _rlnOriginXAngst and \"\n                f\"_rlnOriginYAngst translation units as A/px not \"\n                f\"found in `{args.input}`!\"\n            )\n        trans[:, 0] = starfile.df[\"_rlnOriginXAngst\"]\n        trans[:, 1] = starfile.df[\"_rlnOriginYAngst\"]\n        trans /= apix.reshape(-1, 1)\n    else:\n        logger.warning(\n            \"Warning: Neither _rlnOriginX/Y nor _rlnOriginX/YAngst found. \"\n            \"Defaulting to 0s.\"\n        )\n\n    logger.info(\"Translations (pixels):\")\n    logger.info(trans[0])\n\n    # convert translations from pixels to fraction\n    trans /= resolution.reshape(-1, 1)\n\n    # write output\n    logger.info(f\"Writing {args.outpkl}\")\n    with open(args.outpkl, \"wb\") as f:\n        pickle.dump((rot, trans), f)\n"
  },
  {
    "path": "cryodrgn/commands/parse_star.py",
    "content": "\"\"\"Parse image CTF and poses from RELION .star file into separate files for cryoDRGN.\n\nThis command is often used as a part of preparing inputs for training commands such as\n`train_vae` and `abinit_homo` when particles are coming from a .star file.\n\nExample usage\n-------------\n$ cryodrgn parse_star particles_from_M.star --ctf ctf.pkl --poses pose.pkl\n\n# Override image parameters even if given in file\n$ cryodrgn parse_star particles_from_M.star --ctf ctf.pkl --poses pose.pkl \\\n                                            -D 294 --Apix 1.7\n\n\"\"\"\nimport os\nimport argparse\nfrom cryodrgn.commands.parse_ctf_star import main as ctf_main\nfrom cryodrgn.commands.parse_pose_star import main as pose_main\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"input\", help=\"Input .star file\")\n    parser.add_argument(\"--ctf\", help=\"Output pkl of CTF parameters\")\n    parser.add_argument(\"--poses\", help=\"Output pkl of poses\")\n\n    parser.add_argument(\n        \"--png\", metavar=\"PNG\", type=os.path.abspath, help=\"Optionally plot the CTF\"\n    )\n\n    group = parser.add_argument_group(\"Optionally provide missing image parameters\")\n    group.add_argument(\"-D\", type=int, help=\"Image size in pixels\")\n    group.add_argument(\"--Apix\", type=float, help=\"Angstroms per pixel\")\n    group.add_argument(\"--kv\", type=float, help=\"Accelerating voltage (kV)\")\n    group.add_argument(\"--cs\", type=float, help=\"Spherical abberation (mm)\")\n    group.add_argument(\"-w\", type=float, help=\"Amplitude contrast ratio\")\n    group.add_argument(\"--ps\", type=float, help=\"Phase shift (deg)\")\n\n    parser.add_argument(\n        \"--overwrite\",\n        action=\"store_true\",\n        help=\"Overwrite existing output files if they already exist\",\n    )\n\n\ndef main(args: argparse.Namespace) -> None:\n    if not args.overwrite:\n        if os.path.exists(args.ctf):\n            raise RuntimeError(\n                f\"{args.ctf} already exists. Use --overwrite to overwrite.\"\n            )\n        if os.path.exists(args.poses):\n            raise RuntimeError(\n                f\"{args.poses} already exists. Use --overwrite to overwrite.\"\n            )\n\n    setattr(args, \"star\", args.input)\n    setattr(args, \"o\", args.ctf)\n    ctf_main(args)\n\n    setattr(args, \"outpkl\", args.poses)\n    pose_main(args)\n"
  },
  {
    "path": "cryodrgn/commands/pc_traversal.py",
    "content": "\"\"\"Construct a path of embeddings in latent space along principal components.\n\nExample usage\n-------------\n$ cryodrgn pc_traversal zvals.pkl\n$ cryodrgn pc_traversal zvals.pkl --pc 3\n$ cryodrgn pc_traversal zvals.pkl --pc 4 -n 12 ---lim 0.10 0.90 -o z-path-new.txt\n\n\"\"\"\nimport os\nimport argparse\nimport pickle\nimport numpy as np\nfrom scipy.spatial.distance import cdist\nfrom cryodrgn import analysis\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"zfile\", help=\"Input .pkl file containing z-embeddings\")\n    parser.add_argument(\n        \"--pc\", type=int, nargs=\"+\", help=\"Choose PCs (1-based indexing) (default: all)\"\n    )\n    parser.add_argument(\n        \"-n\",\n        type=int,\n        default=10,\n        help=\"Number of samples along PC (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--lim\",\n        nargs=2,\n        type=float,\n        help=\"Start and end point of trajectory (default: 5/95th percentile)\",\n    )\n    parser.add_argument(\n        \"--use-percentile-spacing\",\n        action=\"store_true\",\n        help=\"Use equally spaced percentiles of the distribution instead of equally spaced points along the PC\",\n    )\n    parser.add_argument(\n        \"--outdir\",\n        \"-o\",\n        type=os.path.abspath,\n        nargs=\"?\",\n        const=\"zpaths\",\n        metavar=\"Z-DIR\",\n        help=\"output folder for pc<i>.txt files path z-values; \"\n        \"choose name automatically if flag given with no name\",\n    )\n\n\ndef analyze_data_support(z, traj, cutoff=3):\n    d = cdist(traj, z)\n    count = (d < cutoff).sum(axis=1)\n    return count\n\n\ndef main(args):\n    if args.outdir:\n        os.makedirs(args.outdir)\n\n    z = pickle.load(open(args.zfile, \"rb\"))\n    zdim = z.shape[1]\n    pc, pca = analysis.run_pca(z)\n    dims = args.pc if args.pc is not None else list(range(1, zdim + 1))\n    lim = args.lim if args.lim else (5, 95)\n\n    for dim in dims:\n        print(\"PC{}\".format(dim))\n        if args.use_percentile_spacing:\n            pc_values = np.percentile(\n                pc[:, dim - 1], np.linspace(lim[0], lim[1], args.n, endpoint=True)\n            )\n            print(\"Limits: {}, {}\".format(pc_values[0], pc_values[-1]))\n            traj = analysis.get_pc_traj(pca, zdim, args.n, dim, None, None, pc_values)\n        else:\n            start = np.percentile(pc[:, dim - 1], lim[0])\n            stop = np.percentile(pc[:, dim - 1], lim[1])\n            print(\"Limits: {}, {}\".format(start, stop))\n            traj = analysis.get_pc_traj(\n                pca, zdim, args.n, dim, float(start), float(stop)\n            )\n\n        print(\"Neighbor count along trajectory:\")\n        print(analyze_data_support(z, traj))\n\n        if args.outdir:\n            np.savetxt(os.path.join(args.outdir, f\"pc{dim}.txt\"), traj)\n        else:\n            print(traj)\n"
  },
  {
    "path": "cryodrgn/commands/train_dec.py",
    "content": "\"\"\"Train an autodecoder\"\"\"\nimport argparse\nimport os\nimport sys\nfrom datetime import datetime as dt\nimport logging\nimport numpy as np\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F\n\nimport cryodrgn.config\nfrom cryodrgn import ctf, dataset, models, utils\nfrom cryodrgn.lattice import Lattice\nfrom cryodrgn.pose import PoseTracker\nfrom cryodrgn.models import DataParallelDecoder, Decoder\nfrom cryodrgn.source import write_mrc\nfrom cryodrgn.commands.analyze import main as analyze_main, add_args as add_analyze_args\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\n        \"particles\",\n        type=os.path.abspath,\n        help=\"Input particles (.mrcs, .star, .cs, or .txt)\",\n    )\n    parser.add_argument(\n        \"-o\",\n        \"--outdir\",\n        type=os.path.abspath,\n        required=True,\n        help=\"Output directory to save model\",\n    )\n    parser.add_argument(\n        \"--poses\", type=os.path.abspath, required=True, help=\"Image poses (.pkl)\"\n    )\n    parser.add_argument(\n        \"--ctf\", metavar=\"pkl\", type=os.path.abspath, help=\"CTF parameters (.pkl)\"\n    )\n    parser.add_argument(\n        \"--load\", metavar=\"WEIGHTS.PKL\", help=\"Initialize training from a checkpoint\"\n    )\n    parser.add_argument(\n        \"--checkpoint\",\n        type=int,\n        default=1,\n        help=\"Checkpointing interval in N_EPOCHS (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--log-interval\",\n        type=int,\n        default=1000,\n        help=\"Logging interval in N_IMGS (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"-v\", \"--verbose\", action=\"store_true\", help=\"Increase verbosity\"\n    )\n    parser.add_argument(\n        \"--seed\", type=int, default=np.random.randint(0, 100000), help=\"Random seed\"\n    )\n    parser.add_argument(\n        \"--shuffle-seed\",\n        type=int,\n        default=None,\n        help=\"Random seed for data shuffling\",\n    )\n\n    group = parser.add_argument_group(\"Latent Variables\")\n    group.add_argument(\n        \"--zdim\", type=int, required=True, help=\"Dimension of latent variable\"\n    )\n    group.add_argument(\n        \"--load-z\",\n        type=os.path.abspath,\n        help=\"Path to .pkl file to initialize latent z (optional)\",\n        default=None,\n    )\n    group.add_argument(\n        \"--z-lr\",\n        type=float,\n        default=1e-4,\n        help=\"Learning rate for latent z optimizer (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pretrain-z\",\n        type=int,\n        default=0,\n        help=\"Number of epochs to pretrain z before training model (default: %(default)s)\",\n    )\n\n    group = parser.add_argument_group(\"Dataset loading\")\n    group.add_argument(\n        \"--uninvert-data\",\n        dest=\"invert_data\",\n        action=\"store_false\",\n        help=\"Do not invert data sign\",\n    )\n    group.add_argument(\n        \"--no-window\",\n        dest=\"window\",\n        action=\"store_false\",\n        help=\"Turn off real space windowing of dataset\",\n    )\n    group.add_argument(\n        \"--window-r\",\n        type=float,\n        default=0.85,\n        help=\"Windowing radius (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--ind\", type=os.path.abspath, help=\"Filter particle stack by these indices\"\n    )\n    group.add_argument(\n        \"--lazy\",\n        action=\"store_true\",\n        help=\"Lazy loading if full dataset is too large to fit in memory\",\n    )\n    group.add_argument(\n        \"--shuffler-size\",\n        type=int,\n        default=0,\n        help=\"If non-zero, will use a data shuffler for faster lazy data loading.\",\n    )\n    group.add_argument(\n        \"--datadir\",\n        type=os.path.abspath,\n        help=\"Path prefix to particle stack if loading relative paths from a .star or .cs file\",\n    )\n\n    group = parser.add_argument_group(\"Training parameters\")\n    group.add_argument(\n        \"-n\",\n        \"--num-epochs\",\n        type=int,\n        default=20,\n        help=\"Number of training epochs (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"-b\",\n        \"--batch-size\",\n        type=int,\n        default=8,\n        help=\"Minibatch size (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--wd\",\n        type=float,\n        default=0,\n        help=\"Weight decay in Adam optimizer (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--lr\",\n        type=float,\n        default=1e-4,\n        help=\"Learning rate in Adam optimizer (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--norm\",\n        type=float,\n        nargs=2,\n        default=None,\n        help=\"Data normalization as shift, 1/scale (default: mean, std of dataset)\",\n    )\n    group.add_argument(\n        \"--no-amp\",\n        action=\"store_false\",\n        dest=\"amp\",\n        help=\"Do not use mixed-precision training\",\n    )\n    group.add_argument(\n        \"--multigpu\",\n        action=\"store_true\",\n        help=\"Parallelize training across all detected GPUs\",\n    )\n\n    group = parser.add_argument_group(\"Pose SGD\")\n    group.add_argument(\n        \"--do-pose-sgd\", action=\"store_true\", help=\"Refine poses with gradient descent\"\n    )\n    group.add_argument(\n        \"--pretrain-pose\",\n        type=int,\n        default=5,\n        help=\"Number of epochs with fixed poses before pose SGD (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--emb-type\",\n        choices=(\"s2s2\", \"quat\"),\n        default=\"quat\",\n        help=\"SO(3) embedding type for pose SGD (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pose-lr\",\n        type=float,\n        default=1e-4,\n        help=\"Learning rate for pose optimizer (default: %(default)s)\",\n    )\n\n    group = parser.add_argument_group(\"Network Architecture\")\n    group.add_argument(\n        \"--layers\",\n        type=int,\n        default=3,\n        help=\"Number of hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--dim\",\n        type=int,\n        default=1024,\n        help=\"Number of nodes in hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--l-extent\",\n        type=float,\n        default=0.5,\n        help=\"Coordinate lattice size (if not using positional encoding) (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pe-type\",\n        choices=(\n            \"geom_ft\",\n            \"geom_full\",\n            \"geom_lowf\",\n            \"geom_nohighf\",\n            \"linear_lowf\",\n            \"gaussian\",\n            \"none\",\n        ),\n        default=\"gaussian\",\n        help=\"Type of positional encoding (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pe-dim\",\n        type=int,\n        help=\"Num frequencies in positional encoding (default: D/2)\",\n    )\n    group.add_argument(\n        \"--domain\",\n        choices=(\"hartley\", \"fourier\"),\n        default=\"fourier\",\n        help=\"Volume decoder representation (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--activation\",\n        choices=(\"relu\", \"leaky_relu\"),\n        default=\"relu\",\n        help=\"Activation (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--feat-sigma\",\n        type=float,\n        default=0.5,\n        help=\"Scale for random Gaussian features (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--no-analysis\",\n        dest=\"do_analysis\",\n        action=\"store_false\",\n        help=\"Do not run analysis after training\",\n    )\n\n\ndef save_checkpoint(\n    model: Decoder, lattice, optim, epoch, norm, Apix, out_mrc, out_weights, z\n):\n    model.eval()\n    # For autodecoder, we need to pass z to eval_volume\n    # Use the mean of z values for volume generation\n    z_mean = z.data.mean(dim=0).cpu().numpy()\n    vol = model.eval_volume(lattice.coords, lattice.D, lattice.extent, norm, z_mean)\n    write_mrc(out_mrc, np.array(vol.cpu()).astype(np.float32), Apix=Apix)\n    torch.save(\n        {\n            \"norm\": norm,\n            \"epoch\": epoch,\n            \"model_state_dict\": model.state_dict(),\n            \"optimizer_state_dict\": optim.state_dict(),\n        },\n        out_weights,\n    )\n\n\ndef save_z(z, out_z):\n    \"\"\"Save latent variables z as pickle file\"\"\"\n    utils.save_pkl(z.data.cpu().numpy(), out_z)\n\n\ndef cat_z(coords, z, zdim):\n    \"\"\"\n    Concatenate coordinates with latent variable z\n    coords: Bx...x3\n    z: Bxzdim\n    \"\"\"\n    assert coords.size(0) == z.size(0), (coords.shape, z.shape)\n    z = z.view(z.size(0), *([1] * (coords.ndimension() - 2)), zdim)\n    z = torch.cat((coords, z.expand(*coords.shape[:-1], zdim)), dim=-1)\n    return z\n\n\ndef train(\n    model,\n    lattice,\n    optim,\n    y,\n    z,\n    rot,\n    trans=None,\n    ctf_params=None,\n    use_amp=False,\n    scaler=None,\n):\n    model.train()\n    optim.zero_grad()\n    B = y.size(0)\n    D = lattice.D\n\n    def run_model(y):\n        \"\"\"Helper function\"\"\"\n        # reconstruct circle of pixels instead of whole image\n        mask = lattice.get_circular_mask(D // 2)\n        coords = lattice.coords[mask] @ rot\n        input_coords = cat_z(coords, z, z.size(1))\n        yhat = model(input_coords).view(B, -1)\n        if ctf_params is not None:\n            freqs = lattice.freqs2d[mask]\n            freqs = freqs.unsqueeze(0).expand(B, *freqs.shape) / ctf_params[:, 0].view(\n                B, 1, 1\n            )\n            yhat *= ctf.compute_ctf(freqs, *torch.split(ctf_params[:, 1:], 1, 1))\n        y = y.view(B, -1)[:, mask]\n        if trans is not None:\n            y = lattice.translate_ht(y, trans.unsqueeze(1), mask).view(B, -1)\n        return F.mse_loss(yhat, y)\n\n    # Cast operations to mixed precision if using torch.cuda.amp.GradScaler()\n    if scaler is not None:\n        with torch.cuda.amp.autocast():\n            loss = run_model(y)\n    else:\n        loss = run_model(y)\n\n    if use_amp and scaler is not None:\n        scaler.scale(loss).backward()\n        scaler.step(optim)\n        scaler.update()\n    else:\n        loss.backward()\n        optim.step()\n\n    return loss.item()\n\n\ndef save_config(args, dataset, lattice, model, out_config):\n    dataset_args = dict(\n        particles=args.particles,\n        norm=dataset.norm,\n        invert_data=args.invert_data,\n        ind=args.ind,\n        window=args.window,\n        window_r=args.window_r,\n        datadir=args.datadir,\n        ctf=args.ctf,\n        poses=args.poses,\n        do_pose_sgd=args.do_pose_sgd,\n    )\n    lattice_args = dict(D=lattice.D, extent=lattice.extent, ignore_DC=lattice.ignore_DC)\n    model_args = dict(\n        layers=args.layers,\n        dim=args.dim,\n        zdim=args.zdim,\n        pe_type=args.pe_type,\n        feat_sigma=args.feat_sigma,\n        pe_dim=args.pe_dim,\n        domain=args.domain,\n        activation=args.activation,\n    )\n    config = dict(\n        dataset_args=dataset_args, lattice_args=lattice_args, model_args=model_args\n    )\n    config[\"seed\"] = args.seed\n    cryodrgn.config.save(config, out_config)\n\n\ndef get_latest(args):\n    # assumes args.num_epochs > latest checkpoint\n    logger.info(\"Detecting latest checkpoint...\")\n    weights = [f\"{args.outdir}/weights.{i}.pkl\" for i in range(args.num_epochs)]\n    weights = [f for f in weights if os.path.exists(f)]\n    args.load = weights[-1]\n    logger.info(f\"Loading {args.load}\")\n\n    # Load corresponding z file\n    i = args.load.split(\".\")[-2]\n    z_file = f\"{args.outdir}/z.{i}.pkl\"\n    if os.path.exists(z_file):\n        args.load_z = z_file\n        logger.info(f\"Loading {args.load_z}\")\n\n    if args.do_pose_sgd:\n        args.poses = f\"{args.outdir}/pose.{i}.pkl\"\n        assert os.path.exists(args.poses)\n        logger.info(f\"Loading {args.poses}\")\n    return args\n\n\ndef main(args: argparse.Namespace) -> None:\n    if args.verbose:\n        logger.setLevel(logging.DEBUG)\n\n    t1 = dt.now()\n    if args.outdir is not None and not os.path.exists(args.outdir):\n        os.makedirs(args.outdir)\n\n    logger.addHandler(logging.FileHandler(f\"{args.outdir}/run.log\"))\n\n    if args.load == \"latest\":\n        args = get_latest(args)\n    logger.info(\" \".join(sys.argv))\n    logger.info(args)\n\n    # set the random seed\n    np.random.seed(args.seed)\n    torch.manual_seed(args.seed)\n\n    # set the device\n    use_cuda = torch.cuda.is_available()\n    device_str = \"cuda\" if use_cuda else \"cpu\"\n    device = torch.device(device_str)\n    logger.info(\"Use cuda {}\".format(use_cuda))\n    if not use_cuda:\n        logger.warning(\"WARNING: No GPUs detected\")\n\n    # load the particles\n    if args.ind is not None:\n        logger.info(\"Filtering image dataset with {}\".format(args.ind))\n        ind = utils.load_pkl(args.ind)\n    else:\n        ind = None\n\n    data = dataset.ImageDataset(\n        args.particles,\n        lazy=args.lazy,\n        norm=args.norm,\n        invert_data=args.invert_data,\n        ind=ind,\n        window=args.window,\n        datadir=args.datadir,\n        window_r=args.window_r,\n    )\n    D, Nimg = data.D, data.N\n\n    # instantiate model\n    # if args.pe_type != 'none': assert args.l_extent == 0.5\n    lattice = Lattice(D, extent=args.l_extent, device=device)\n\n    activation = {\"relu\": nn.ReLU, \"leaky_relu\": nn.LeakyReLU}[args.activation]\n    model = models.get_decoder(\n        3 + args.zdim,\n        D,\n        args.layers,\n        args.dim,\n        args.domain,\n        args.pe_type,\n        enc_dim=args.pe_dim,\n        activation=activation,\n        feat_sigma=args.feat_sigma,\n    )\n    model.to(device)\n    logger.info(model)\n    logger.info(\n        \"{} parameters in model\".format(\n            sum(p.numel() for p in model.parameters() if p.requires_grad)\n        )\n    )\n\n    # optimizer\n    optim = torch.optim.Adam(model.parameters(), lr=args.lr, weight_decay=args.wd)\n\n    # load or initialize z\n    if args.load_z is not None:\n        z = utils.load_pkl(args.load_z)\n        if args.ind is not None:\n            if max(ind) >= len(z):\n                logger.warning(\n                    f\"Ignoring indices from {args.ind} when loading pre-filtered \"\n                    f\"saved latent space embeddings from {args.load_z} !\"\n                )\n            else:\n                z = z[ind]\n        z = torch.nn.Parameter(torch.tensor(z, dtype=torch.float32, device=device))\n        assert z.shape == (Nimg, args.zdim)\n    else:\n        z = torch.nn.Parameter(torch.randn(Nimg, args.zdim, device=device))\n    z_optim = torch.optim.Adam([z], lr=args.z_lr)\n\n    # load weights\n    if args.load:\n        logger.info(\"Loading model weights from {}\".format(args.load))\n        checkpoint = torch.load(args.load)\n        model.load_state_dict(checkpoint[\"model_state_dict\"])\n        optim.load_state_dict(checkpoint[\"optimizer_state_dict\"])\n        start_epoch = checkpoint[\"epoch\"] + 1\n        if start_epoch > args.num_epochs:\n            raise ValueError(\n                f\"If starting from a saved checkpoint at epoch {checkpoint['epoch']}, \"\n                f\"the number of epochs to train must be greater than {args.num_epochs}!\"\n            )\n    else:\n        start_epoch = 1\n\n    # load poses\n    pose_optimizer = None\n    if args.do_pose_sgd:\n        assert (\n            args.domain == \"hartley\"\n        ), \"Need to use --domain hartley if doing pose SGD\"\n        posetracker = PoseTracker.load(\n            args.poses, Nimg, D, args.emb_type, ind, device=device\n        )\n        pose_optimizer = torch.optim.SparseAdam(\n            list(posetracker.parameters()), lr=args.pose_lr\n        )\n    else:\n        posetracker = PoseTracker.load(args.poses, Nimg, D, None, ind, device=device)\n\n    # load CTF\n    if args.ctf is not None:\n        logger.info(\"Loading ctf params from {}\".format(args.ctf))\n        ctf_params = ctf.load_ctf_for_training(D - 1, args.ctf)\n        if args.ind is not None:\n            ctf_params = ctf_params[ind]\n        ctf_params = torch.tensor(ctf_params, device=device)\n    else:\n        ctf_params = None\n    Apix = ctf_params[0, 0] if ctf_params is not None else 1\n\n    # save configuration\n    out_config = f\"{args.outdir}/config.yaml\"\n    save_config(args, data, lattice, model, out_config)\n\n    # Mixed precision training with AMP\n    if args.amp:\n        if args.batch_size % 8 != 0:\n            logger.warning(\n                f\"Batch size {args.batch_size} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n        if (D - 1) % 8 != 0:\n            logger.warning(\n                f\"Image size {D - 1} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n\n        # also check e.g. enc_mask dim?\n        if args.dim % 8 != 0:\n            logger.warning(\n                f\"Decoder hidden layer dimension {args.dim} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n\n        scaler = torch.cuda.amp.GradScaler()\n    else:\n        scaler = None\n\n    # parallelize\n    if args.multigpu and torch.cuda.device_count() > 1:\n        logger.info(f\"Using {torch.cuda.device_count()} GPUs!\")\n        args.batch_size *= torch.cuda.device_count()\n        logger.info(f\"Increasing batch size to {args.batch_size}\")\n        model = DataParallelDecoder(model)\n    elif args.multigpu:\n        logger.info(\n            f\"WARNING: --multigpu selected, \"\n            f\"but {torch.cuda.device_count()} GPUs detected\"\n        )\n\n    # train\n    data_generator = dataset.make_dataloader(\n        data,\n        batch_size=args.batch_size,\n        shuffler_size=args.shuffler_size,\n        seed=args.shuffle_seed,\n    )\n\n    for epoch in range(start_epoch, args.num_epochs + 1):\n        t2 = dt.now()\n        loss_accum = 0\n        batch_it = 0\n        for batch in data_generator:\n            batch_it += len(batch[\"index\"])\n            ind = batch[\"index\"].to(device)\n            z_optim.zero_grad()\n            if pose_optimizer is not None:\n                pose_optimizer.zero_grad()\n            r, t = posetracker.get_pose(batch[\"index\"])\n            c = ctf_params[ind] if ctf_params is not None else None\n            loss_item = train(\n                model,\n                lattice,\n                optim,\n                batch[\"y\"].to(device),\n                z[ind],\n                r,\n                t,\n                c,\n                use_amp=args.amp,\n                scaler=scaler,\n            )\n            if epoch >= args.pretrain_z:\n                z_optim.step()\n            if pose_optimizer is not None and epoch >= args.pretrain_pose:\n                pose_optimizer.step()\n            loss_accum += loss_item * len(batch[\"index\"])\n            if batch_it % args.log_interval < args.batch_size:\n                logger.info(\n                    \"# [Train Epoch: {}/{}] [{}/{} images] loss={:.6f}\".format(\n                        epoch, args.num_epochs, batch_it, Nimg, loss_item\n                    )\n                )\n        logger.info(\n            \"# =====> Epoch: {} Average loss = {:.6}; Finished in {}\".format(\n                epoch + 1, loss_accum / Nimg, dt.now() - t2\n            )\n        )\n        if args.checkpoint and epoch % args.checkpoint == 0:\n            out_mrc = \"{}/reconstruct.{}.mrc\".format(args.outdir, epoch)\n            out_weights = \"{}/weights.{}.pkl\".format(args.outdir, epoch)\n            save_checkpoint(\n                model, lattice, optim, epoch, data.norm, Apix, out_mrc, out_weights, z\n            )\n            out_z = \"{}/z.{}.pkl\".format(args.outdir, epoch)\n            save_z(z, out_z)\n            if args.do_pose_sgd and epoch >= args.pretrain_pose:\n                out_pose = \"{}/pose.{}.pkl\".format(args.outdir, epoch)\n                posetracker.save(out_pose)\n\n    # save model weights and evaluate the model on 3D lattice\n    out_mrc = \"{}/reconstruct.mrc\".format(args.outdir)\n    out_weights = \"{}/weights.pkl\".format(args.outdir)\n    save_checkpoint(\n        model, lattice, optim, epoch, data.norm, Apix, out_mrc, out_weights, z\n    )\n    out_z = \"{}/z.pkl\".format(args.outdir)\n    save_z(z, out_z)\n    if args.do_pose_sgd and epoch >= args.pretrain_pose:\n        out_pose = \"{}/pose.pkl\".format(args.outdir)\n        posetracker.save(out_pose)\n\n    td = dt.now() - t1\n    logger.info(\n        f\"Finished in {td} ({td / (args.num_epochs - start_epoch + 1)} per epoch)\"\n    )\n\n    if args.do_analysis:\n        anlz_parser = argparse.ArgumentParser()\n        add_analyze_args(anlz_parser)\n        analyze_main(anlz_parser.parse_args([str(args.outdir), str(args.num_epochs)]))\n"
  },
  {
    "path": "cryodrgn/commands/train_nn.py",
    "content": "\"\"\"Train a neural net to model a 3D density map given 2D images with pose assignments.\n\nExample usage\n-------------\n$ cryodrgn train_nn projections.mrcs --poses angles.pkl --ctf ctf.pkl \\\n                                     -o output/train_nn -n 10\n\n# Run with more epochs\n$ cryodrgn train_nn projections.star --poses angles.pkl --ctf.pkl \\\n                                     -o outs/003_train-nn --num-epochs 30 --lr 0.01\n\n# Restart after already running the same command with some epochs completed\n$ cryodrgn train_nn projections.star --poses angles.pkl --ctf.pkl \\\n                                     -o outs/003_train-nn --num-epochs 75 --lr 0.01 \\\n                                     --load latest\n\n\"\"\"\nimport argparse\nimport os\nimport sys\nfrom datetime import datetime as dt\nimport logging\nimport numpy as np\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F\n\nfrom cryodrgn import ctf, dataset, models, utils\nfrom cryodrgn.lattice import Lattice\nfrom cryodrgn.pose import PoseTracker\nfrom cryodrgn.models import DataParallelDecoder, Decoder\nfrom cryodrgn.source import write_mrc\nimport cryodrgn.config\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\n        \"particles\",\n        type=os.path.abspath,\n        help=\"Input particles (.mrcs, .star, .cs, or .txt)\",\n    )\n    parser.add_argument(\n        \"-o\",\n        \"--outdir\",\n        type=os.path.abspath,\n        required=True,\n        help=\"Output directory to save model\",\n    )\n    parser.add_argument(\n        \"--poses\", type=os.path.abspath, required=True, help=\"Image poses (.pkl)\"\n    )\n    parser.add_argument(\n        \"--ctf\", metavar=\"pkl\", type=os.path.abspath, help=\"CTF parameters (.pkl)\"\n    )\n    parser.add_argument(\n        \"--load\", metavar=\"WEIGHTS.PKL\", help=\"Initialize training from a checkpoint\"\n    )\n    parser.add_argument(\n        \"--checkpoint\",\n        type=int,\n        default=1,\n        help=\"Checkpointing interval in N_EPOCHS (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--log-interval\",\n        type=int,\n        default=1000,\n        help=\"Logging interval in N_IMGS (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"-v\", \"--verbose\", action=\"store_true\", help=\"Increase verbosity\"\n    )\n    parser.add_argument(\n        \"--seed\", type=int, default=np.random.randint(0, 100000), help=\"Random seed\"\n    )\n    parser.add_argument(\n        \"--shuffle-seed\",\n        type=int,\n        default=None,\n        help=\"Random seed for data shuffling\",\n    )\n\n    group = parser.add_argument_group(\"Dataset loading\")\n    group.add_argument(\n        \"--uninvert-data\",\n        dest=\"invert_data\",\n        action=\"store_false\",\n        help=\"Do not invert data sign\",\n    )\n    group.add_argument(\n        \"--no-window\",\n        dest=\"window\",\n        action=\"store_false\",\n        help=\"Turn off real space windowing of dataset\",\n    )\n    group.add_argument(\n        \"--window-r\",\n        type=float,\n        default=0.85,\n        help=\"Windowing radius (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--ind\", type=os.path.abspath, help=\"Filter particle stack by these indices\"\n    )\n    group.add_argument(\n        \"--lazy\",\n        action=\"store_true\",\n        help=\"Lazy loading if full dataset is too large to fit in memory\",\n    )\n    group.add_argument(\n        \"--shuffler-size\",\n        type=int,\n        default=0,\n        help=\"If non-zero, will use a data shuffler for faster lazy data loading.\",\n    )\n    group.add_argument(\n        \"--datadir\",\n        type=os.path.abspath,\n        help=\"Path prefix to particle stack if loading relative paths from a .star or .cs file\",\n    )\n\n    group = parser.add_argument_group(\"Training parameters\")\n    group.add_argument(\n        \"-n\",\n        \"--num-epochs\",\n        type=int,\n        default=20,\n        help=\"Number of training epochs (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"-b\",\n        \"--batch-size\",\n        type=int,\n        default=16,\n        help=\"Minibatch size (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--wd\",\n        type=float,\n        default=0,\n        help=\"Weight decay in Adam optimizer (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--lr\",\n        type=float,\n        default=1e-4,\n        help=\"Learning rate in Adam optimizer (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--norm\",\n        type=float,\n        nargs=2,\n        default=None,\n        help=\"Data normalization as shift, 1/scale (default: mean, std of dataset)\",\n    )\n    group.add_argument(\n        \"--no-amp\",\n        action=\"store_false\",\n        dest=\"amp\",\n        help=\"Do not use mixed-precision training\",\n    )\n    group.add_argument(\n        \"--multigpu\",\n        action=\"store_true\",\n        help=\"Parallelize training across all detected GPUs\",\n    )\n\n    group = parser.add_argument_group(\"Pose SGD\")\n    group.add_argument(\n        \"--do-pose-sgd\", action=\"store_true\", help=\"Refine poses with gradient descent\"\n    )\n    group.add_argument(\n        \"--pretrain\",\n        type=int,\n        default=5,\n        help=\"Number of epochs with fixed poses before pose SGD (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--emb-type\",\n        choices=(\"s2s2\", \"quat\"),\n        default=\"quat\",\n        help=\"SO(3) embedding type for pose SGD (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pose-lr\",\n        type=float,\n        default=1e-4,\n        help=\"Learning rate for pose optimizer (default: %(default)s)\",\n    )\n\n    group = parser.add_argument_group(\"Network Architecture\")\n    group.add_argument(\n        \"--layers\",\n        type=int,\n        default=3,\n        help=\"Number of hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--dim\",\n        type=int,\n        default=1024,\n        help=\"Number of nodes in hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--l-extent\",\n        type=float,\n        default=0.5,\n        help=\"Coordinate lattice size (if not using positional encoding) (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pe-type\",\n        choices=(\n            \"geom_ft\",\n            \"geom_full\",\n            \"geom_lowf\",\n            \"geom_nohighf\",\n            \"linear_lowf\",\n            \"gaussian\",\n            \"none\",\n        ),\n        default=\"gaussian\",\n        help=\"Type of positional encoding (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pe-dim\",\n        type=int,\n        help=\"Num frequencies in positional encoding (default: D/2)\",\n    )\n    group.add_argument(\n        \"--domain\",\n        choices=(\"hartley\", \"fourier\"),\n        default=\"fourier\",\n        help=\"Volume decoder representation (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--activation\",\n        choices=(\"relu\", \"leaky_relu\"),\n        default=\"relu\",\n        help=\"Activation (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--feat-sigma\",\n        type=float,\n        default=0.5,\n        help=\"Scale for random Gaussian features (default: %(default)s)\",\n    )\n\n\ndef save_checkpoint(\n    model: Decoder, lattice, optim, epoch, norm, Apix, out_mrc, out_weights\n):\n    model.eval()\n    vol = model.eval_volume(lattice.coords, lattice.D, lattice.extent, norm)\n    write_mrc(out_mrc, np.array(vol.cpu()).astype(np.float32), Apix=Apix)\n    torch.save(\n        {\n            \"norm\": norm,\n            \"epoch\": epoch,\n            \"model_state_dict\": model.state_dict(),\n            \"optimizer_state_dict\": optim.state_dict(),\n        },\n        out_weights,\n    )\n\n\ndef train(\n    model,\n    lattice,\n    optim,\n    y,\n    rot,\n    trans=None,\n    ctf_params=None,\n    use_amp=False,\n    scaler=None,\n):\n    model.train()\n    optim.zero_grad()\n    B = y.size(0)\n    D = lattice.D\n\n    def run_model(y):\n        \"\"\"Helper function\"\"\"\n        # reconstruct circle of pixels instead of whole image\n        mask = lattice.get_circular_mask(D // 2)\n        yhat = model(lattice.coords[mask] @ rot).view(B, -1)\n        if ctf_params is not None:\n            freqs = lattice.freqs2d[mask]\n            freqs = freqs.unsqueeze(0).expand(B, *freqs.shape) / ctf_params[:, 0].view(\n                B, 1, 1\n            )\n            yhat *= ctf.compute_ctf(freqs, *torch.split(ctf_params[:, 1:], 1, 1))\n        y = y.view(B, -1)[:, mask]\n        if trans is not None:\n            y = lattice.translate_ht(y, trans.unsqueeze(1), mask).view(B, -1)\n        return F.mse_loss(yhat, y)\n\n    # Cast operations to mixed precision if using torch.cuda.amp.GradScaler()\n    if scaler is not None:\n        with torch.cuda.amp.autocast():\n            loss = run_model(y)\n    else:\n        loss = run_model(y)\n\n    if use_amp and scaler is not None:\n        scaler.scale(loss).backward()\n        scaler.step(optim)\n        scaler.update()\n    else:\n        loss.backward()\n        optim.step()\n\n    return loss.item()\n\n\ndef save_config(args, dataset, lattice, model, out_config):\n    dataset_args = dict(\n        particles=args.particles,\n        norm=dataset.norm,\n        invert_data=args.invert_data,\n        ind=args.ind,\n        window=args.window,\n        window_r=args.window_r,\n        datadir=args.datadir,\n        ctf=args.ctf,\n        poses=args.poses,\n        do_pose_sgd=args.do_pose_sgd,\n    )\n    lattice_args = dict(D=lattice.D, extent=lattice.extent, ignore_DC=lattice.ignore_DC)\n    model_args = dict(\n        layers=args.layers,\n        dim=args.dim,\n        pe_type=args.pe_type,\n        feat_sigma=args.feat_sigma,\n        pe_dim=args.pe_dim,\n        domain=args.domain,\n        activation=args.activation,\n    )\n    config = dict(\n        dataset_args=dataset_args, lattice_args=lattice_args, model_args=model_args\n    )\n    config[\"seed\"] = args.seed\n    cryodrgn.config.save(config, out_config)\n\n\ndef main(args: argparse.Namespace) -> None:\n    if args.verbose:\n        logger.setLevel(logging.DEBUG)\n\n    t1 = dt.now()\n    if args.outdir is not None and not os.path.exists(args.outdir):\n        os.makedirs(args.outdir)\n\n    logger.addHandler(logging.FileHandler(f\"{args.outdir}/run.log\"))\n\n    if args.load == \"latest\":\n        args.load, load_poses = utils.get_latest_checkpoint(args.outdir)\n        if args.do_pose_sgd:\n            args.poses = load_poses\n\n    logger.info(\" \".join(sys.argv))\n    logger.info(args)\n\n    # set the random seed\n    np.random.seed(args.seed)\n    torch.manual_seed(args.seed)\n\n    # set the device\n    use_cuda = torch.cuda.is_available()\n    device_str = \"cuda\" if use_cuda else \"cpu\"\n    device = torch.device(device_str)\n    logger.info(\"Use cuda {}\".format(use_cuda))\n    if not use_cuda:\n        logger.warning(\"WARNING: No GPUs detected\")\n\n    # load the particles\n    if args.ind is not None:\n        logger.info(\"Filtering image dataset with {}\".format(args.ind))\n        ind = utils.load_pkl(args.ind)\n    else:\n        ind = None\n\n    data = dataset.ImageDataset(\n        args.particles,\n        lazy=args.lazy,\n        norm=args.norm,\n        invert_data=args.invert_data,\n        ind=ind,\n        window=args.window,\n        datadir=args.datadir,\n        window_r=args.window_r,\n    )\n    D, Nimg = data.D, data.N\n\n    # instantiate model\n    # if args.pe_type != 'none': assert args.l_extent == 0.5\n    lattice = Lattice(D, extent=args.l_extent, device=device)\n\n    activation = {\"relu\": nn.ReLU, \"leaky_relu\": nn.LeakyReLU}[args.activation]\n    model = models.get_decoder(\n        3,\n        D,\n        args.layers,\n        args.dim,\n        args.domain,\n        args.pe_type,\n        enc_dim=args.pe_dim,\n        activation=activation,\n        feat_sigma=args.feat_sigma,\n    )\n    model.to(device)\n    logger.info(model)\n    logger.info(\n        \"{} parameters in model\".format(\n            sum(p.numel() for p in model.parameters() if p.requires_grad)\n        )\n    )\n\n    # optimizer\n    optim = torch.optim.Adam(model.parameters(), lr=args.lr, weight_decay=args.wd)\n\n    # Load a saved model checkpoint from a previous run of train_nn\n    if args.load:\n        logger.info(\"Loading model weights from {}\".format(args.load))\n        checkpoint = torch.load(args.load, weights_only=False)\n        start_epoch = checkpoint[\"epoch\"] + 1\n        if start_epoch > args.num_epochs:\n            raise ValueError(\n                f\"If starting from a saved checkpoint at epoch {checkpoint['epoch']}, \"\n                f\"the number of epochs to train must be greater than {args.num_epochs}!\"\n            )\n        model.load_state_dict(checkpoint[\"model_state_dict\"])\n        optim.load_state_dict(checkpoint[\"optimizer_state_dict\"])\n    else:\n        start_epoch = 1\n\n    # load poses\n    pose_optimizer = None\n    if args.do_pose_sgd:\n        assert (\n            args.domain == \"hartley\"\n        ), \"Need to use --domain hartley if doing pose SGD\"\n        posetracker = PoseTracker.load(\n            args.poses, Nimg, D, args.emb_type, ind, device=device\n        )\n        pose_optimizer = torch.optim.SparseAdam(\n            list(posetracker.parameters()), lr=args.pose_lr\n        )\n    else:\n        posetracker = PoseTracker.load(args.poses, Nimg, D, None, ind, device=device)\n\n    # load CTF\n    if args.ctf is not None:\n        logger.info(\"Loading ctf params from {}\".format(args.ctf))\n        ctf_params = ctf.load_ctf_for_training(D - 1, args.ctf)\n        if args.ind is not None:\n            ctf_params = ctf_params[ind]\n        ctf_params = torch.tensor(ctf_params, device=device)\n    else:\n        ctf_params = None\n    Apix = ctf_params[0, 0] if ctf_params is not None else 1\n\n    # save configuration\n    out_config = f\"{args.outdir}/config.yaml\"\n    save_config(args, data, lattice, model, out_config)\n\n    # Mixed precision training with AMP\n    if args.amp:\n        if args.batch_size % 8 != 0:\n            logger.warning(\n                f\"Batch size {args.batch_size} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n        if (D - 1) % 8 != 0:\n            logger.warning(\n                f\"Image size {D - 1} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n\n        # also check e.g. enc_mask dim?\n        if args.dim % 8 != 0:\n            logger.warning(\n                f\"Decoder hidden layer dimension {args.dim} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n\n        scaler = torch.cuda.amp.GradScaler()\n    else:\n        scaler = None\n\n    # parallelize\n    if args.multigpu and torch.cuda.device_count() > 1:\n        logger.info(f\"Using {torch.cuda.device_count()} GPUs!\")\n        args.batch_size *= torch.cuda.device_count()\n        logger.info(f\"Increasing batch size to {args.batch_size}\")\n        model = DataParallelDecoder(model)\n    elif args.multigpu:\n        logger.info(\n            f\"WARNING: --multigpu selected, \"\n            f\"but {torch.cuda.device_count()} GPUs detected\"\n        )\n\n    # train\n    data_generator = dataset.make_dataloader(\n        data,\n        batch_size=args.batch_size,\n        shuffler_size=args.shuffler_size,\n        seed=args.shuffle_seed,\n    )\n\n    for epoch in range(start_epoch, args.num_epochs + 1):\n        t2 = dt.now()\n        loss_accum = 0\n        batch_it = 0\n        for batch in data_generator:\n            batch_it += len(batch[\"index\"])\n            ind = batch[\"index\"].to(device)\n            if pose_optimizer is not None:\n                pose_optimizer.zero_grad()\n            r, t = posetracker.get_pose(batch[\"index\"])\n            c = ctf_params[batch[\"index\"]] if ctf_params is not None else None\n            loss_item = train(\n                model,\n                lattice,\n                optim,\n                batch[\"y\"].to(device),\n                r,\n                t,\n                c,\n                use_amp=args.amp,\n                scaler=scaler,\n            )\n            if pose_optimizer is not None and epoch > args.pretrain:\n                pose_optimizer.step()\n            loss_accum += loss_item * len(batch[\"index\"])\n            if batch_it % args.log_interval < args.batch_size:\n                logger.info(\n                    \"# [Train Epoch: {}/{}] [{}/{} images] loss={:.6f}\".format(\n                        epoch, args.num_epochs, batch_it, Nimg, loss_item\n                    )\n                )\n        logger.info(\n            \"# =====> Epoch: {} Average loss = {:.6}; Finished in {}\".format(\n                epoch, loss_accum / Nimg, dt.now() - t2\n            )\n        )\n        if args.checkpoint and epoch % args.checkpoint == 0:\n            out_mrc = \"{}/reconstruct.{}.mrc\".format(args.outdir, epoch)\n            out_weights = \"{}/weights.{}.pkl\".format(args.outdir, epoch)\n            save_checkpoint(\n                model, lattice, optim, epoch, data.norm, Apix, out_mrc, out_weights\n            )\n            if args.do_pose_sgd and epoch > args.pretrain:\n                out_pose = \"{}/pose.{}.pkl\".format(args.outdir, epoch)\n                posetracker.save(out_pose)\n\n    # save model weights and evaluate the model on 3D lattice\n    out_mrc = \"{}/reconstruct.mrc\".format(args.outdir)\n    out_weights = \"{}/weights.pkl\".format(args.outdir)\n    save_checkpoint(model, lattice, optim, epoch, data.norm, Apix, out_mrc, out_weights)\n    if args.do_pose_sgd and epoch > args.pretrain:\n        out_pose = \"{}/pose.pkl\".format(args.outdir)\n        posetracker.save(out_pose)\n\n    td = dt.now() - t1\n    epoch_avg = td / (args.num_epochs - start_epoch + 1)\n    logger.info(f\"Finished in {td} ({epoch_avg} per epoch)\")\n"
  },
  {
    "path": "cryodrgn/commands/train_vae.py",
    "content": "\"\"\"Train a VAE for heterogeneous reconstruction with known poses.\n\nExample usage\n-------------\n$ cryodrgn train_vae projections.mrcs -o outs/002_trainvae --lr 0.0001 --zdim 8 \\\n                                      --poses angles.pkl --ctf test_ctf.pkl -n 25\n\n# Restart after already running the same command with some epochs completed\n$ cryodrgn train_vae projections.mrcs -o outs/002_trainvae --lr 0.0001 --zdim 8 \\\n                                      --poses angles.pkl --ctf test_ctf.pkl \\\n                                      --load latest -n 50\n\n# cryoDRGN-ET tilt series reconstruction\n$ cryodrgn train_vae particles_from_M.star --datadir particleseries -o your-outdir \\\n                                           --ctf ctf.pkl --poses pose.pkl \\\n                                           --encode-mode tilt --dose-per-tilt 2.93 \\\n                                           --zdim 12 --num-epochs 50 --beta .025\n\n\"\"\"\nimport argparse\nimport os\nimport pickle\nimport sys\nimport contextlib\nimport logging\nfrom datetime import datetime as dt\nfrom typing import Optional\nimport numpy as np\nimport torch\nimport torch.nn as nn\nfrom torch.nn.parallel import DataParallel\nimport torch.nn.functional as F\n\nfrom cryodrgn import __version__, ctf, dataset, utils\nfrom cryodrgn.commands.analyze import main as analyze_main, add_args as add_analyze_args\nfrom cryodrgn.beta_schedule import get_beta_schedule\nfrom cryodrgn.lattice import Lattice\nfrom cryodrgn.models import HetOnlyVAE, unparallelize\nfrom cryodrgn.pose import PoseTracker\nimport cryodrgn.config\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\n        \"particles\",\n        type=os.path.abspath,\n        help=\"Input particles (.mrcs, .star, .cs, or .txt)\",\n    )\n    parser.add_argument(\n        \"-o\",\n        \"--outdir\",\n        type=os.path.abspath,\n        required=True,\n        help=\"Output directory to save model\",\n    )\n    parser.add_argument(\n        \"--zdim\", type=int, required=True, help=\"Dimension of latent variable\"\n    )\n    parser.add_argument(\n        \"--poses\", type=os.path.abspath, required=True, help=\"Image poses (.pkl)\"\n    )\n    parser.add_argument(\n        \"--ctf\", metavar=\"pkl\", type=os.path.abspath, help=\"CTF parameters (.pkl)\"\n    )\n    parser.add_argument(\n        \"--load\", metavar=\"WEIGHTS.PKL\", help=\"Initialize training from a checkpoint\"\n    )\n    parser.add_argument(\n        \"--no-analysis\",\n        dest=\"do_analysis\",\n        action=\"store_false\",\n        help=\"Do not automatically run cryodrgn analyze on the final training epoch\",\n    )\n    parser.add_argument(\n        \"--checkpoint\",\n        type=int,\n        default=1,\n        help=\"Checkpointing interval in N_EPOCHS (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--log-interval\",\n        type=int,\n        default=1000,\n        help=\"Logging interval in N_IMGS (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"-v\", \"--verbose\", action=\"store_true\", help=\"Increase verbosity\"\n    )\n    parser.add_argument(\n        \"--seed\", type=int, default=np.random.randint(0, 100000), help=\"Random seed\"\n    )\n    parser.add_argument(\n        \"--shuffle-seed\",\n        type=int,\n        default=None,\n        help=\"Random seed for data shuffling\",\n    )\n\n    group = parser.add_argument_group(\"Dataset loading\")\n    group.add_argument(\n        \"--ind\",\n        type=os.path.abspath,\n        metavar=\"PKL\",\n        help=\"Filter particles by these indices\",\n    )\n    group.add_argument(\n        \"--uninvert-data\",\n        dest=\"invert_data\",\n        action=\"store_false\",\n        help=\"Do not invert data sign\",\n    )\n    group.add_argument(\n        \"--no-window\",\n        dest=\"window\",\n        action=\"store_false\",\n        help=\"Turn off real space windowing of dataset\",\n    )\n    group.add_argument(\n        \"--window-r\",\n        type=float,\n        default=0.85,\n        help=\"Windowing radius (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--datadir\",\n        type=os.path.abspath,\n        help=\"Path prefix to particle stack if loading relative paths from a .star or .cs file\",\n    )\n    group.add_argument(\n        \"--lazy\",\n        action=\"store_true\",\n        help=\"Lazy loading if full dataset is too large to fit in memory\",\n    )\n    group.add_argument(\n        \"--shuffler-size\",\n        type=int,\n        default=0,\n        help=\"If non-zero, will use a data shuffler for faster lazy data loading.\",\n    )\n    group.add_argument(\n        \"--num-workers\",\n        type=int,\n        default=None,\n        help=\"Number of subprocesses to use as DataLoader workers. \"\n        \"Default behavior is to use main process for data loading in eager mode, \"\n        \"and two processes in lazy mode.\",\n    )\n    group.add_argument(\n        \"--max-threads\",\n        type=int,\n        default=16,\n        help=\"Maximum number of CPU cores for data loading (default: %(default)s)\",\n    )\n\n    group = parser.add_argument_group(\"Tilt series parameters\")\n    group.add_argument(\n        \"--ntilts\",\n        type=int,\n        default=10,\n        help=\"Number of tilts to encode (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--random-tilts\",\n        action=\"store_true\",\n        help=\"Randomize ordering of tilts series to encoder\",\n    )\n    group.add_argument(\n        \"--t-emb-dim\",\n        type=int,\n        default=64,\n        help=\"Intermediate embedding dimension (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--tlayers\",\n        type=int,\n        default=3,\n        help=\"Number of hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--tdim\",\n        type=int,\n        default=1024,\n        help=\"Number of nodes in hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"-d\",\n        \"--dose-per-tilt\",\n        type=float,\n        help=\"Expected dose per tilt (electrons/A^2 per tilt) (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"-a\",\n        \"--angle-per-tilt\",\n        type=float,\n        default=3,\n        help=\"Tilt angle increment per tilt in degrees (default: %(default)s)\",\n    )\n\n    group = parser.add_argument_group(\"Training parameters\")\n    group.add_argument(\n        \"-n\",\n        \"--num-epochs\",\n        type=int,\n        default=20,\n        help=\"Number of training epochs (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"-b\",\n        \"--batch-size\",\n        type=int,\n        default=16,\n        help=\"Minibatch size (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--wd\",\n        type=float,\n        default=0,\n        help=\"Weight decay in Adam optimizer (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--lr\",\n        type=float,\n        default=1e-4,\n        help=\"Learning rate in Adam optimizer (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--beta\",\n        default=None,\n        help=\"Choice of beta schedule or a constant for KLD weight (default: 1/zdim)\",\n    )\n    group.add_argument(\n        \"--beta-control\",\n        type=float,\n        help=\"KL-Controlled VAE gamma. Beta is KL target\",\n    )\n    group.add_argument(\n        \"--norm\",\n        type=float,\n        nargs=2,\n        default=None,\n        help=\"Data normalization as shift, 1/scale (default: mean, std of dataset)\",\n    )\n    group.add_argument(\n        \"--no-amp\",\n        action=\"store_false\",\n        dest=\"amp\",\n        help=\"Do not use mixed-precision training for accelerating training\",\n    )\n    group.add_argument(\n        \"--multigpu\",\n        action=\"store_true\",\n        help=\"Parallelize training across all detected GPUs\",\n    )\n\n    group = parser.add_argument_group(\"Pose SGD\")\n    group.add_argument(\n        \"--do-pose-sgd\", action=\"store_true\", help=\"Refine poses with gradient descent\"\n    )\n    group.add_argument(\n        \"--pretrain\",\n        type=int,\n        default=1,\n        help=\"Number of epochs with fixed poses before pose SGD (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--emb-type\",\n        choices=(\"s2s2\", \"quat\"),\n        default=\"quat\",\n        help=\"SO(3) embedding type for pose SGD (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pose-lr\",\n        type=float,\n        default=3e-4,\n        help=\"Learning rate for pose optimizer (default: %(default)s)\",\n    )\n\n    group = parser.add_argument_group(\"Encoder Network\")\n    group.add_argument(\n        \"--enc-layers\",\n        dest=\"qlayers\",\n        type=int,\n        default=3,\n        help=\"Number of hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--enc-dim\",\n        dest=\"qdim\",\n        type=int,\n        default=1024,\n        help=\"Number of nodes in hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--encode-mode\",\n        default=\"resid\",\n        choices=(\"conv\", \"resid\", \"mlp\", \"tilt\"),\n        help=\"Type of encoder network (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--enc-mask\",\n        type=int,\n        help=\"Circular mask of image for encoder (default: D/2; -1 for no mask)\",\n    )\n    group.add_argument(\n        \"--use-real\",\n        action=\"store_true\",\n        help=\"Use real space image for encoder (for convolutional encoder)\",\n    )\n\n    group = parser.add_argument_group(\"Decoder Network\")\n    group.add_argument(\n        \"--dec-layers\",\n        dest=\"players\",\n        type=int,\n        default=3,\n        help=\"Number of hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--dec-dim\",\n        dest=\"pdim\",\n        type=int,\n        default=1024,\n        help=\"Number of nodes in hidden layers (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pe-type\",\n        choices=(\n            \"geom_ft\",\n            \"geom_full\",\n            \"geom_lowf\",\n            \"geom_nohighf\",\n            \"linear_lowf\",\n            \"gaussian\",\n            \"none\",\n        ),\n        default=\"gaussian\",\n        help=\"Type of positional encoding (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--feat-sigma\",\n        type=float,\n        default=0.5,\n        help=\"Scale for random Gaussian features (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--pe-dim\",\n        type=int,\n        help=\"Num frequencies in positional encoding (default: image D/2)\",\n    )\n    group.add_argument(\n        \"--domain\",\n        choices=(\"hartley\", \"fourier\"),\n        default=\"fourier\",\n        help=\"Volume decoder representation (default: %(default)s)\",\n    )\n    group.add_argument(\n        \"--activation\",\n        choices=(\"relu\", \"leaky_relu\"),\n        default=\"relu\",\n        help=\"Activation (default: %(default)s)\",\n    )\n\n\ndef train_batch(\n    model: nn.Module,\n    lattice: Lattice,\n    y,\n    ntilts: Optional[int],\n    rot,\n    trans,\n    optim,\n    beta,\n    beta_control=None,\n    ctf_params=None,\n    yr=None,\n    use_amp: bool = False,\n    scaler=None,\n    dose_filters=None,\n):\n    optim.zero_grad()\n    model.train()\n    if trans is not None:\n        y = preprocess_input(y, lattice, trans)\n\n    # Cast operations to mixed precision if using torch.cuda.amp.GradScaler()\n    if scaler is not None:\n        amp_mode = torch.cuda.amp.autocast()\n    else:\n        amp_mode = contextlib.nullcontext()\n\n    with amp_mode:\n        z_mu, z_logvar, z, y_recon, mask = run_batch(\n            model, lattice, y, rot, ntilts, ctf_params, yr\n        )\n        loss, gen_loss, kld = loss_function(\n            z_mu,\n            z_logvar,\n            y,\n            ntilts,\n            y_recon,\n            mask,\n            beta,\n            beta_control,\n            dose_filters,\n        )\n\n    if use_amp and scaler is not None:\n        scaler.scale(loss).backward()\n        scaler.step(optim)\n        scaler.update()\n    else:\n        loss.backward()\n        optim.step()\n\n    return loss.item(), gen_loss.item(), kld.item()\n\n\ndef preprocess_input(y, lattice, trans):\n    # center the image\n    B = y.size(0)\n    D = lattice.D\n    y = lattice.translate_ht(y.view(B, -1), trans.unsqueeze(1)).view(B, D, D)\n    return y\n\n\ndef run_batch(model, lattice, y, rot, ntilts: Optional[int], ctf_params=None, yr=None):\n    use_ctf = ctf_params is not None\n    B = y.size(0)\n    D = lattice.D\n    c = None\n    if use_ctf:\n        freqs = lattice.freqs2d.unsqueeze(0).expand(\n            B, *lattice.freqs2d.shape\n        ) / ctf_params[:, 0].view(B, 1, 1)\n        c = ctf.compute_ctf(freqs, *torch.split(ctf_params[:, 1:], 1, 1)).view(B, D, D)\n\n    # encode\n    if yr is not None:\n        input_ = (yr,)\n    else:\n        input_ = (y,)\n        if c is not None:\n            input_ = (x * c.sign() for x in input_)  # phase flip by the ctf\n    _model = unparallelize(model)\n    assert isinstance(_model, HetOnlyVAE)\n    z_mu, z_logvar = _model.encode(*input_)\n    z = _model.reparameterize(z_mu, z_logvar)\n    if ntilts is not None:\n        z = torch.repeat_interleave(z, ntilts, dim=0)\n\n    # decode\n    mask = lattice.get_circular_mask(D // 2)  # restrict to circular mask\n    y_recon = model(lattice.coords[mask] / lattice.extent / 2 @ rot, z).view(B, -1)\n    if c is not None:\n        y_recon *= c.view(B, -1)[:, mask]\n\n    return z_mu, z_logvar, z, y_recon, mask\n\n\ndef loss_function(\n    z_mu,\n    z_logvar,\n    y,\n    ntilts: Optional[int],\n    y_recon,\n    mask,\n    beta: float,\n    beta_control=None,\n    dose_filters=None,\n):\n    # reconstruction error\n    B = y.size(0)\n    y = y.view(B, -1)[:, mask]\n    if dose_filters is not None:\n        y_recon = torch.mul(y_recon, dose_filters[:, mask])\n    gen_loss = F.mse_loss(y_recon, y)\n\n    # latent loss\n    kld = torch.mean(\n        -0.5 * torch.sum(1 + z_logvar - z_mu.pow(2) - z_logvar.exp(), dim=1), dim=0\n    )\n    if torch.isnan(kld):\n        logger.info(z_mu[0])\n        logger.info(z_logvar[0])\n        raise RuntimeError(\"KLD is nan\")\n\n    # total loss\n    if beta_control is None:\n        loss = gen_loss + beta * kld / mask.sum().float()\n    else:\n        loss = gen_loss + beta_control * (beta - kld) ** 2 / mask.sum().float()\n\n    return loss, gen_loss, kld\n\n\ndef eval_z(\n    model,\n    lattice,\n    data,\n    batch_size,\n    device,\n    trans=None,\n    use_tilt: bool = False,\n    ctf_params=None,\n    use_real=False,\n    shuffler_size=0,\n    seed=None,\n):\n    logger.info(\"Evaluating z\")\n    assert not model.training\n    z_mu_all = []\n    z_logvar_all = []\n\n    data_generator = dataset.make_dataloader(\n        data,\n        batch_size=batch_size,\n        shuffle=False,\n        shuffler_size=shuffler_size,\n        seed=seed,\n    )\n    for i, minibatch in enumerate(data_generator):\n        ind = minibatch[\"index\"]\n        y = minibatch[\"y\"].to(device)\n        D = lattice.D\n        if use_tilt:\n            y = y.view(-1, D, D)\n            ind = minibatch[\"tilt_index\"].to(device).view(-1)\n        B = len(ind)\n\n        c = None\n        if ctf_params is not None:\n            freqs = lattice.freqs2d.unsqueeze(0).expand(\n                B, *lattice.freqs2d.shape\n            ) / ctf_params[ind, 0].view(B, 1, 1)\n            c = ctf.compute_ctf(freqs, *torch.split(ctf_params[ind, 1:], 1, 1)).view(\n                B, D, D\n            )\n        if trans is not None:\n            y = lattice.translate_ht(y.view(B, -1), trans[ind].unsqueeze(1)).view(\n                B, D, D\n            )\n\n        if use_real:\n            input_ = (torch.from_numpy(data.particles_real[ind]).to(device),)\n        else:\n            input_ = (y,)\n        if c is not None:\n            assert not use_real, \"Not implemented\"\n            input_ = (x * c.sign() for x in input_)  # phase flip by the ctf\n        _model = unparallelize(model)\n        assert isinstance(_model, HetOnlyVAE)\n        z_mu, z_logvar = _model.encode(*input_)\n        z_mu_all.append(z_mu.detach().cpu().numpy())\n        z_logvar_all.append(z_logvar.detach().cpu().numpy())\n    z_mu_all = np.vstack(z_mu_all)\n    z_logvar_all = np.vstack(z_logvar_all)\n    return z_mu_all, z_logvar_all\n\n\ndef save_checkpoint(model, optim, epoch, z_mu, z_logvar, out_weights, out_z):\n    \"\"\"Save model weights, latent encoding z, and decoder volumes\"\"\"\n    # save model weights\n    torch.save(\n        {\n            \"epoch\": epoch,\n            \"model_state_dict\": unparallelize(model).state_dict(),\n            \"optimizer_state_dict\": optim.state_dict(),\n        },\n        out_weights,\n    )\n    # save z\n    with open(out_z, \"wb\") as f:\n        pickle.dump(z_mu, f)\n        pickle.dump(z_logvar, f)\n\n\ndef save_config(args, dataset, lattice, model, out_config):\n    dataset_args = dict(\n        particles=args.particles,\n        norm=dataset.norm,\n        invert_data=args.invert_data,\n        ind=args.ind,\n        keepreal=args.use_real,\n        window=args.window,\n        window_r=args.window_r,\n        datadir=args.datadir,\n        ctf=args.ctf,\n        poses=args.poses,\n        do_pose_sgd=args.do_pose_sgd,\n    )\n    if args.encode_mode == \"tilt\":\n        dataset_args[\"ntilts\"] = args.ntilts\n\n    lattice_args = dict(D=lattice.D, extent=lattice.extent, ignore_DC=lattice.ignore_DC)\n    model_args = dict(\n        qlayers=args.qlayers,\n        qdim=args.qdim,\n        players=args.players,\n        pdim=args.pdim,\n        zdim=args.zdim,\n        encode_mode=args.encode_mode,\n        enc_mask=args.enc_mask,\n        pe_type=args.pe_type,\n        feat_sigma=args.feat_sigma,\n        pe_dim=args.pe_dim,\n        domain=args.domain,\n        activation=args.activation,\n        tilt_params=dict(\n            tdim=args.tdim,\n            tlayers=args.tlayers,\n            t_emb_dim=args.t_emb_dim,\n            ntilts=args.ntilts,\n        ),\n    )\n    config = dict(\n        dataset_args=dataset_args, lattice_args=lattice_args, model_args=model_args\n    )\n    config[\"seed\"] = args.seed\n    cryodrgn.config.save(config, out_config)\n\n\ndef main(args: argparse.Namespace) -> None:\n    if args.verbose:\n        logger.setLevel(logging.DEBUG)\n\n    t1 = dt.now()\n    if args.outdir is not None and not os.path.exists(args.outdir):\n        os.makedirs(args.outdir)\n\n    logger.addHandler(logging.FileHandler(f\"{args.outdir}/run.log\"))\n\n    if args.load == \"latest\":\n        args.load, load_poses = utils.get_latest_checkpoint(args.outdir)\n        if args.do_pose_sgd:\n            args.poses = load_poses\n\n    logger.info(\" \".join(sys.argv))\n    logger.info(f\"cryoDRGN {__version__}\")\n    logger.info(args)\n\n    # set the random seed\n    np.random.seed(args.seed)\n    torch.manual_seed(args.seed)\n\n    # set the device\n    use_cuda = torch.cuda.is_available()\n    device_str = \"cuda\" if use_cuda else \"cpu\"\n    device = torch.device(device_str)\n    logger.info(\"Use cuda {}\".format(use_cuda))\n    if not use_cuda:\n        logger.warning(\"WARNING: No GPUs detected\")\n\n    # set beta schedule\n    if args.beta is None:\n        args.beta = 1.0 / args.zdim\n    try:\n        args.beta = float(args.beta)\n    except ValueError:\n        assert (\n            args.beta_control\n        ), \"Need to set beta control weight for schedule {}\".format(args.beta)\n    beta_schedule = get_beta_schedule(args.beta)\n\n    # load index filter\n    if args.ind is not None:\n        logger.info(\"Filtering image dataset with {}\".format(args.ind))\n        if args.encode_mode == \"tilt\":\n            particle_ind = utils.load_pkl(args.ind)\n            pt, tp = dataset.TiltSeriesData.parse_particle_tilt(args.particles)\n            ind = dataset.TiltSeriesData.particles_to_tilts(pt, particle_ind)\n        else:\n            ind = utils.load_pkl(args.ind)\n    else:\n        ind = None\n\n    # load dataset\n    logger.info(f\"Loading dataset from {args.particles}\")\n    if args.encode_mode != \"tilt\":\n        args.use_real = args.encode_mode == \"conv\"  # Must be False\n        data = dataset.ImageDataset(\n            mrcfile=args.particles,\n            lazy=args.lazy,\n            norm=args.norm,\n            invert_data=args.invert_data,\n            ind=ind,\n            keepreal=args.use_real,\n            window=args.window,\n            datadir=args.datadir,\n            window_r=args.window_r,\n            max_threads=args.max_threads,\n            device=device,\n        )\n    else:\n        assert args.encode_mode == \"tilt\"\n        data = dataset.TiltSeriesData(  # FIXME: maybe combine with above?\n            args.particles,\n            args.ntilts,\n            args.random_tilts,\n            norm=args.norm,\n            invert_data=args.invert_data,\n            ind=ind,\n            keepreal=args.use_real,\n            window=args.window,\n            datadir=args.datadir,\n            max_threads=args.max_threads,\n            window_r=args.window_r,\n            device=device,\n            dose_per_tilt=args.dose_per_tilt,\n            angle_per_tilt=args.angle_per_tilt,\n        )\n    Nimg, D = data.N, data.D\n\n    if args.encode_mode == \"conv\":\n        assert D - 1 == 64, \"Image size must be 64x64 for convolutional encoder\"\n\n    # load poses\n    pose_optimizer = None\n    if args.do_pose_sgd:\n        assert (\n            args.domain == \"hartley\"\n        ), \"Need to use --domain hartley if doing pose SGD\"\n    do_pose_sgd = args.do_pose_sgd\n    posetracker = PoseTracker.load(\n        args.poses, Nimg, D, \"s2s2\" if do_pose_sgd else None, ind, device=device\n    )\n    pose_optimizer = (\n        torch.optim.SparseAdam(list(posetracker.parameters()), lr=args.pose_lr)\n        if do_pose_sgd\n        else None\n    )\n\n    # load ctf\n    if args.ctf is not None:\n        if args.use_real:\n            raise NotImplementedError(\n                \"Not implemented with real-space encoder. Use phase-flipped images instead\"\n            )\n        logger.info(\"Loading ctf params from {}\".format(args.ctf))\n        ctf_params = ctf.load_ctf_for_training(D - 1, args.ctf)\n        if args.ind is not None:\n            ctf_params = ctf_params[ind, ...]\n        assert ctf_params.shape == (Nimg, 8)\n        if args.encode_mode == \"tilt\":  # TODO: Parse this in cryodrgn parse_ctf_star\n            ctf_params = np.concatenate(\n                (ctf_params, data.ctfscalefactor.reshape(-1, 1)), axis=1  # type: ignore\n            )\n            data.voltage = float(ctf_params[0, 4])\n        ctf_params = torch.tensor(ctf_params, device=device)  # Nx8\n    else:\n        ctf_params = None\n\n    # instantiate model\n    lattice = Lattice(D, extent=0.5, device=device)\n    if args.enc_mask is None:\n        args.enc_mask = D // 2\n    if args.enc_mask > 0:\n        assert args.enc_mask <= D // 2\n        enc_mask = lattice.get_circular_mask(args.enc_mask)\n        in_dim = int(enc_mask.sum())\n    elif args.enc_mask == -1:\n        enc_mask = None\n        in_dim = lattice.D**2 if not args.use_real else (lattice.D - 1) ** 2\n    else:\n        raise RuntimeError(\n            \"Invalid argument for encoder mask radius {}\".format(args.enc_mask)\n        )\n    activation = {\"relu\": nn.ReLU, \"leaky_relu\": nn.LeakyReLU}[args.activation]\n    tilt_params = {}\n    if args.encode_mode == \"tilt\":\n        tilt_params[\"t_emb_dim\"] = args.t_emb_dim\n        tilt_params[\"ntilts\"] = args.ntilts\n        tilt_params[\"tlayers\"] = args.tlayers\n        tilt_params[\"tdim\"] = args.tdim\n    model = HetOnlyVAE(\n        lattice,\n        args.qlayers,\n        args.qdim,\n        args.players,\n        args.pdim,\n        in_dim,\n        args.zdim,\n        encode_mode=args.encode_mode,\n        enc_mask=enc_mask,\n        enc_type=args.pe_type,\n        enc_dim=args.pe_dim,\n        domain=args.domain,\n        activation=activation,\n        feat_sigma=args.feat_sigma,\n        tilt_params=tilt_params,\n    )\n    model.to(device)\n    logger.info(model)\n    logger.info(\n        \"{} parameters in model\".format(\n            sum(p.numel() for p in model.parameters() if p.requires_grad)\n        )\n    )\n    logger.info(\n        \"{} parameters in encoder\".format(\n            sum(p.numel() for p in model.encoder.parameters() if p.requires_grad)\n        )\n    )\n    logger.info(\n        \"{} parameters in decoder\".format(\n            sum(p.numel() for p in model.decoder.parameters() if p.requires_grad)\n        )\n    )\n\n    # save configuration\n    out_config = \"{}/config.yaml\".format(args.outdir)\n    save_config(args, data, lattice, model, out_config)\n\n    optim = torch.optim.Adam(model.parameters(), lr=args.lr, weight_decay=args.wd)\n\n    # Mixed precision training\n    if args.amp:\n        if args.batch_size % 8 != 0:\n            logger.warning(\n                f\"Batch size {args.batch_size} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n        if (D - 1) % 8 != 0:\n            logger.warning(\n                f\"Image size {D - 1} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n\n        if args.pdim % 8 != 0:\n            logger.warning(\n                f\"Decoder hidden layer dimension {args.pdim} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n\n        # also check e.g. enc_mask dim?\n        if args.qdim % 8 != 0:\n            logger.warning(\n                f\"Decoder hidden layer dimension {args.qdim} not divisible by 8 \"\n                f\"and thus not optimal for AMP training!\"\n            )\n\n        if args.zdim % 8 != 0:\n            logger.warning(\n                f\"Z dimension {args.zdim} is not a multiple of 8 \"\n                \"-- AMP training speedup is not optimized!\"\n            )\n        if in_dim % 8 != 0:\n            logger.warning(\n                f\"Masked input image dimension {in_dim} is not a multiple of 8 \"\n                \"-- AMP training speedup is not optimized!\"\n            )\n\n        scaler = torch.cuda.amp.GradScaler()\n    else:\n        scaler = None\n\n    # restart from checkpoint\n    if args.load:\n        logger.info(\"Loading checkpoint from {}\".format(args.load))\n        checkpoint = torch.load(args.load, weights_only=False)\n        model.load_state_dict(checkpoint[\"model_state_dict\"])\n        optim.load_state_dict(checkpoint[\"optimizer_state_dict\"])\n        start_epoch = checkpoint[\"epoch\"] + 1\n        if start_epoch > args.num_epochs:\n            raise ValueError(\n                f\"If starting from a saved checkpoint at epoch {checkpoint['epoch']}, \"\n                f\"the number of epochs to train must be greater than {args.num_epochs}!\"\n            )\n        model.train()\n    else:\n        start_epoch = 1\n\n    # parallelize\n    if args.num_workers is not None:\n        num_workers = int(args.num_workers)\n    else:\n        if args.lazy:\n            num_workers = 2\n        else:\n            num_workers = 0\n\n    logger.info(f\"Using {num_workers} workers for data loading\")\n    cpu_count = os.cpu_count() or 1\n    if num_workers > cpu_count:\n        logger.warning(f\"Reducing workers to {cpu_count} cpus\")\n        num_workers = cpu_count\n\n    if args.multigpu and torch.cuda.device_count() > 1:\n        logger.info(f\"Using {torch.cuda.device_count()} GPUs!\")\n        args.batch_size *= torch.cuda.device_count()\n        logger.info(f\"Increasing batch size to {args.batch_size}\")\n        model = DataParallel(model)\n    elif args.multigpu:\n        logger.warning(\n            f\"WARNING: --multigpu selected, but {torch.cuda.device_count()} GPUs detected\"\n        )\n\n    # training loop\n    data_generator = dataset.make_dataloader(\n        data,\n        batch_size=args.batch_size,\n        num_workers=num_workers,\n        shuffler_size=args.shuffler_size,\n        seed=args.shuffle_seed,\n    )\n\n    Nparticles = Nimg if args.encode_mode != \"tilt\" else data.Np\n    for epoch in range(start_epoch, args.num_epochs + 1):\n        t2 = dt.now()\n        gen_loss_accum = 0\n        loss_accum = 0\n        kld_accum = 0\n        batch_it = 0\n        for i, minibatch in enumerate(data_generator):  # minibatch: [y, ind]\n            ind = minibatch[\"index\"].to(device)\n            y = minibatch[\"y\"].to(device)\n            B = len(ind)\n            batch_it += B\n            global_it = Nparticles * (epoch - 1) + batch_it\n\n            beta = beta_schedule(global_it)\n\n            yr = None\n            if args.use_real:\n                assert hasattr(data, \"particles_real\")\n                yr = torch.from_numpy(data.particles_real[ind.numpy()]).to(device)  # type: ignore  # PYR02\n            if pose_optimizer is not None:\n                pose_optimizer.zero_grad()\n\n            dose_filters = None\n            if args.encode_mode == \"tilt\":\n                tilt_ind = minibatch[\"tilt_index\"].to(device)\n                assert all(tilt_ind >= 0), tilt_ind\n                rot, tran = posetracker.get_pose(tilt_ind.view(-1))\n                ctf_param = (\n                    ctf_params[tilt_ind.view(-1)] if ctf_params is not None else None\n                )\n                y = y.view(-1, D, D)\n                Apix = ctf_params[0, 0] if ctf_params is not None else None\n                if args.dose_per_tilt is not None:\n                    dose_filters = data.get_dose_filters(tilt_ind, lattice, Apix)\n            else:\n                rot, tran = posetracker.get_pose(ind)\n                ctf_param = ctf_params[ind] if ctf_params is not None else None\n\n            loss, gen_loss, kld = train_batch(\n                model,\n                lattice,\n                y,\n                args.ntilts if args.encode_mode == \"tilt\" else None,\n                rot,\n                tran,\n                optim,\n                beta,\n                args.beta_control,\n                ctf_params=ctf_param,\n                yr=yr,\n                use_amp=args.amp,\n                scaler=scaler,\n                dose_filters=dose_filters,\n            )\n            if pose_optimizer is not None and epoch >= args.pretrain:\n                pose_optimizer.step()\n\n            # logging\n            gen_loss_accum += gen_loss * B\n            kld_accum += kld * B\n            loss_accum += loss * B\n\n            if batch_it % args.log_interval < args.batch_size:\n                logger.info(\n                    \"# [Train Epoch: {}/{}] [{}/{} particles] gen loss={:.6f}, kld={:.6f}, beta={:.6f}, \"\n                    \"loss={:.6f}\".format(\n                        epoch,\n                        args.num_epochs,\n                        batch_it,\n                        Nparticles,\n                        gen_loss,\n                        kld,\n                        beta,\n                        loss,\n                    )\n                )\n        logger.info(\n            \"# =====> Epoch: {} Average gen loss = {:.6}, KLD = {:.6f}, total loss = {:.6f}; Finished in {}\".format(\n                epoch,\n                gen_loss_accum / Nparticles,\n                kld_accum / Nparticles,\n                loss_accum / Nparticles,\n                dt.now() - t2,\n            )\n        )\n\n        if args.checkpoint and epoch % args.checkpoint == 0:\n            out_weights = \"{}/weights.{}.pkl\".format(args.outdir, epoch)\n            out_z = \"{}/z.{}.pkl\".format(args.outdir, epoch)\n            model.eval()\n            with torch.no_grad():\n                z_mu, z_logvar = eval_z(\n                    model,\n                    lattice,\n                    data,\n                    args.batch_size,\n                    device,\n                    trans=posetracker.trans,\n                    use_tilt=args.encode_mode == \"tilt\",\n                    ctf_params=ctf_params,\n                    use_real=args.use_real,\n                    shuffler_size=args.shuffler_size,\n                    seed=args.shuffle_seed,\n                )\n                save_checkpoint(model, optim, epoch, z_mu, z_logvar, out_weights, out_z)\n            if args.do_pose_sgd and epoch >= args.pretrain:\n                out_pose = \"{}/pose.{}.pkl\".format(args.outdir, epoch)\n                posetracker.save(out_pose)\n\n    logger.info(\"Training complete\")\n    # save model weights, latent encoding, and evaluate the model on 3D lattice\n    out_weights = \"{}/weights.pkl\".format(args.outdir)\n    out_z = \"{}/z.pkl\".format(args.outdir)\n    model.eval()\n    with torch.no_grad():\n        z_mu, z_logvar = eval_z(\n            model,\n            lattice,\n            data,\n            args.batch_size,\n            device,\n            posetracker.trans,\n            args.encode_mode == \"tilt\",\n            ctf_params,\n            args.use_real,\n            shuffler_size=args.shuffler_size,\n            seed=args.shuffle_seed,\n        )\n        save_checkpoint(model, optim, epoch, z_mu, z_logvar, out_weights, out_z)\n\n    if args.do_pose_sgd and epoch >= args.pretrain:\n        out_pose = \"{}/pose.pkl\".format(args.outdir)\n        posetracker.save(out_pose)\n\n    td = dt.now() - t1\n    epoch_avg = td / (args.num_epochs - start_epoch + 1)\n    logger.info(f\"Finished in {td} ({epoch_avg} per epoch)\")\n\n    if args.do_analysis:\n        anlz_parser = argparse.ArgumentParser()\n        add_analyze_args(anlz_parser)\n        analyze_main(anlz_parser.parse_args([str(args.outdir), str(args.num_epochs)]))\n"
  },
  {
    "path": "cryodrgn/commands_utils/README.md",
    "content": "# cryoDRGN utility commands #\n\nThis folder contains the supporting commands that are installed as part of the cryoDRGN package, as well as any\nassociated auxiliary files.\n\nSee `cryodrgn.command_line` for how the contents of this folder are parsed as part of creating the cryoDRGN command\nline interface upon installation of the package.\n\nSee also the `cryodrgn/commands/` folder for the main set of commands that are the other part of the cryoDRGN command\nline interface.\n"
  },
  {
    "path": "cryodrgn/commands_utils/__init__.py",
    "content": ""
  },
  {
    "path": "cryodrgn/commands_utils/add_psize.py",
    "content": "\"\"\"Add pixel size to the header of .mrc file containing a volume.\n\nExample usage\n-------------\n# Overwrite given file with new Apix in header\n$ cryodrgn_utils add_psize my_volume.mrc --Apix 1.73 -o my_volume.mrc\n\n\"\"\"\nimport argparse\nimport logging\nfrom cryodrgn.mrcfile import parse_mrc, write_mrc\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"input\", help=\"Input volume (.mrc)\")\n    parser.add_argument(\n        \"--Apix\", type=float, default=1, help=\"Angstrom/pixel (default: %(default)s)\"\n    )\n    parser.add_argument(\"-o\", help=\"Output volume (.mrc)\")\n\n\ndef main(args: argparse.Namespace) -> None:\n    assert args.input.endswith(\".mrc\"), \"Input volume must be .mrc file\"\n    assert args.o.endswith(\".mrc\"), \"Output volume must be .mrc file\"\n\n    vol, header = parse_mrc(args.input)\n    header.apix = args.Apix\n    write_mrc(args.o, vol, header=header)\n    logger.info(f\"Wrote {args.o}\")\n"
  },
  {
    "path": "cryodrgn/commands_utils/analyze_convergence.py",
    "content": "\"\"\"\nVisualize convergence and training dynamics\n(BETA -- contributed by Barrett Powell bmp@mit.edu)\n\nExample usage\n-------------\n$ cryodrgn_utils analyze_convergence 003_train-vae_out/ 25\n\n\"\"\"\nimport os\nimport sys\nimport argparse\nimport multiprocessing\nimport random\nimport itertools\nfrom datetime import datetime as dt\nfrom string import ascii_uppercase\nimport logging\nfrom matplotlib import pyplot as plt\nimport numpy as np\nimport torch\nfrom scipy import stats, ndimage, spatial\nimport umap\n\nfrom cryodrgn import analysis, fft, utils\nfrom cryodrgn.source import ImageSource, write_mrc\nimport cryodrgn.config\n\ntry:\n    from cuml.manifold.umap import UMAP as cuUMAP  # type: ignore\nexcept ImportError:\n    pass\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\n        \"workdir\", type=os.path.abspath, help=\"Directory with cryoDRGN results\"\n    )\n    parser.add_argument(\n        \"epoch\",\n        type=int,\n        help=\"Latest epoch number N to analyze convergence (1-based indexing, corresponding to z.N.pkl, weights.N.pkl\",\n    )\n    parser.add_argument(\n        \"-o\",\n        \"--outdir\",\n        type=os.path.abspath,\n        help=\"Output directory for convergence analysis results (default: [workdir]/convergence.[epoch])\",\n    )\n    parser.add_argument(\n        \"--epoch-interval\",\n        type=int,\n        default=5,\n        help=\"Interval of epochs between calculating most convergence heuristics\",\n    )\n\n    group = parser.add_argument_group(\"UMAP calculation arguments\")\n    group.add_argument(\n        \"--force-umap-cpu\",\n        action=\"store_true\",\n        help=\"Override default UMAP GPU-bound implementation via cuML to use umap-learn library instead\",\n    )\n    group.add_argument(\n        \"--subset\",\n        default=50000,\n        help=\"Max number of particles to be used for UMAP calculations. 'None' means use all ptcls\",\n    )\n    group.add_argument(\n        \"--random-seed\",\n        default=None,\n        help=\"Manually specify the seed used for selection of subset particles\",\n    )\n    group.add_argument(\n        \"--random-state\",\n        type=int,\n        default=42,\n        help=\"Random state seed used by UMAP for reproducibility at slight cost of performance (default 42, None means \"\n        \"slightly faster but non-reproducible)\",\n    )\n    group.add_argument(\n        \"--n-epochs-umap\",\n        type=int,\n        default=25000,\n        help=\"Number of epochs to train the UMAP embedding via cuML for a given z.pkl, as described in the cuml.UMAP \"\n        \"documentation\",\n    )\n    group.add_argument(\n        \"--skip-umap\",\n        action=\"store_true\",\n        help=\"Skip UMAP embedding. Requires that UMAP be precomputed for downstream calcs. Useful for tweaking volume \"\n        \"generation settings.\",\n    )\n\n    group = parser.add_argument_group(\"Sketching UMAP via local maxima arguments\")\n    group.add_argument(\n        \"--n-bins\",\n        type=int,\n        default=30,\n        help=\"the number of bins along UMAP1 and UMAP2\",\n    )\n    group.add_argument(\n        \"--smooth\",\n        type=bool,\n        default=True,\n        help=\"smooth the 2D histogram before identifying local maxima\",\n    )\n    group.add_argument(\n        \"--smooth-width\",\n        type=float,\n        default=1.0,\n        help=\"width of gaussian kernel for smoothing 2D histogram expressed as multiple of one bin's width\",\n    )\n    group.add_argument(\n        \"--pruned-maxima\",\n        type=int,\n        default=12,\n        help=\"prune poorly-separated maxima until this many maxima remain\",\n    )\n    group.add_argument(\n        \"--radius\",\n        type=float,\n        default=5.0,\n        help=\"distance at which two maxima are considered poorly-separated and are candidates for pruning (euclidean \"\n        \"distance in bin-space)\",\n    )\n    group.add_argument(\n        \"--final-maxima\",\n        type=int,\n        default=10,\n        help=\"select this many local maxima, sorted by highest bin count after pruning, for which to generate volumes\",\n    )\n\n    group = parser.add_argument_group(\"Volume generation arguments\")\n    group.add_argument(\"--Apix\", type=float, default=1.0, help=\"A/pix of output volume\")\n    group.add_argument(\n        \"--flip\", action=\"store_true\", help=\"Flip handedness of output volume\"\n    )\n    group.add_argument(\n        \"--invert\", action=\"store_true\", help=\"Invert contrast of output volume\"\n    )\n    group.add_argument(\n        \"-d\",\n        \"--downsample\",\n        type=int,\n        help=\"Downsample volumes to this box size (pixels). Recommended for boxes > 250-300px\",\n    )\n    group.add_argument(\n        \"--device\",\n        type=int,\n        default=None,\n        help=\"Specify cuda device for volume generation, None to skip cuda.\",\n    )\n    group.add_argument(\n        \"--skip-volgen\",\n        action=\"store_true\",\n        help=\"Skip volume generation. Requires that volumes already exist for downstream CC + FSC calcs\",\n    )\n\n    group = parser.add_argument_group(\"Mask generation arguments\")\n    group.add_argument(\n        \"--max-threads\",\n        type=int,\n        default=8,\n        help=\"Max number of threads used to parallelize mask generation\",\n    )\n    group.add_argument(\n        \"--thresh\",\n        type=float,\n        default=None,\n        help=\"Float, isosurface at which to threshold mask; default None uses 50th percentile\",\n    )\n    group.add_argument(\n        \"--dilate\",\n        type=int,\n        default=3,\n        help=\"Number of voxels to dilate thresholded isosurface outwards from mask boundary\",\n    )\n    group.add_argument(\n        \"--dist\",\n        type=int,\n        default=10,\n        help=\"Number of voxels over which to apply a soft cosine falling edge from dilated mask boundary\",\n    )\n\n\ndef find_configs(workdir: str) -> str:\n    base_fl = os.path.join(workdir, \"config\")\n\n    if os.path.exists(base_fl + \".yaml\"):\n        configs = base_fl + \".yaml\"\n    else:\n        configs = base_fl + \".pkl\"\n\n    return configs\n\n\ndef plot_loss(logfile, outdir, E):\n    \"\"\"\n    Plots the total loss (reconstruction + regularization) per epoch\n\n    Inputs\n        logfile: the run.log auto-generated by cryodrgn train_vae\n        outdir: path to base directory to save outputs\n\n    Outputs\n        png of total loss vs epochs\n    \"\"\"\n\n    loss = analysis.parse_loss(logfile)\n    plt.plot(loss[:E])\n    plt.xlabel(\"epoch\")\n    plt.ylabel(\"total loss\")\n    plt.savefig(\n        outdir + \"/plots/00_total_loss.png\",\n        dpi=300,\n        format=\"png\",\n        transparent=True,\n        bbox_inches=\"tight\",\n    )\n    logger.info(f\"Saved total loss plot to {outdir}/plots/00_total_loss.png\")\n\n\ndef encoder_latent_umaps(\n    workdir,\n    outdir,\n    epochs,\n    n_particles_total,\n    subset,\n    random_seed,\n    use_umap_gpu,\n    random_state,\n    n_epochs_umap,\n):\n    \"\"\"\n    Calculates UMAP embeddings of subset of particles' selected epochs' latent encodings\n\n    Inputs\n        workdir: path to directory containing cryodrgn training results\n        outdir: path to base directory to save outputs\n        epochs: array of epochs for which to calculate UMAPs\n        n_particles_total: int of total number of particles trained\n        subset: int, size of subset on which to calculate umap, None means all\n        random_seed: int, seed for random selection of subset particles\n        use_umap_gpu: bool, whether to use the cuML library to GPU accelerate UMAP calculations (if available in env)\n        random_state: int, random state seed used by UMAP for reproducibility at slight cost of performance\n          (None means faster but non-reproducible)\n\n    Outputs\n        pkl of each UMAP embedding stored in outdir/umaps/umap.epoch.pkl\n        png of all UMAPs\n\n    # apparently running multiple UMAP embeddings (i.e. for each epoch's z.pkl) in parallel on CPU requires difficult\n    # backend setup\n    # see https://github.com/lmcinnes/umap/issues/707\n    # therefore not implemented currently\n    \"\"\"\n\n    if subset == \"None\":\n        n_particles_subset = n_particles_total\n        logger.info(\"Using full particle stack for UMAP\")\n    else:\n        if random_seed is None:\n            random_seed = random.randint(0, 100000)\n            random.seed(random_seed)\n        else:\n            random.seed(random_seed)\n        n_particles_subset = min(n_particles_total, int(subset))\n        logger.info(\n            f\"Randomly selecting {n_particles_subset} particle subset on which to run UMAP (with random seed \"\n            f\"{random_seed})\"\n        )\n    ind_subset = sorted(\n        random.sample(range(0, n_particles_total), k=n_particles_subset)\n    )\n    utils.save_pkl(ind_subset, os.path.join(outdir, \"ind_subset.pkl\"))\n\n    epoch = None\n    for epoch in epochs:\n        logger.info(\n            f\"Now calculating UMAP for epoch {epoch} with random_state {random_state}\"\n        )\n        z = utils.load_pkl(os.path.join(workdir, f\"z.{epoch}.pkl\"))[ind_subset, :]\n\n        if use_umap_gpu:  # using cuML library GPU-accelerated UMAP\n            reducer = cuUMAP(random_state=random_state, n_epochs=n_epochs_umap)\n            umap_embedding = reducer.fit_transform(z)\n        else:  # using umap-learn library CPU-bound UMAP\n            reducer = umap.UMAP(random_state=random_state)\n            umap_embedding = reducer.fit_transform(z)\n\n        utils.save_pkl(\n            umap_embedding, os.path.join(outdir, \"umaps\", f\"umap.{epoch}.pkl\")\n        )\n\n    n_cols = int(np.ceil(len(epochs) ** 0.5))\n    n_rows = int(np.ceil(len(epochs) / n_cols))\n\n    fig, axes = plt.subplots(\n        n_rows, n_cols, figsize=(2 * n_cols, 2 * n_rows), sharex=\"all\", sharey=\"all\"\n    )\n    fig.tight_layout()\n\n    toplot = None\n    for i, ax in enumerate(axes.flat):\n        umap_fl = os.path.join(outdir, \"umaps\", f\"umap.{epochs[i]}.pkl\")\n        try:\n            umap_embedding = utils.load_pkl(umap_fl)\n            toplot = ax.hexbin(\n                umap_embedding[:, 0], umap_embedding[:, 1], bins=\"log\", mincnt=1\n            )\n            ax.set_title(f\"epoch {epochs[i]}\")\n        except IndexError:\n            pass\n        except FileNotFoundError:\n            logger.info(f\"Could not find file `{umap_fl}`!\")\n\n    if len(axes.shape) == 1:\n        axes[0].set_ylabel(\"UMAP2\")\n        for a in axes[:]:\n            a.set_xlabel(\"UMAP1\")\n    else:\n        assert len(axes.shape) == 2  # there are more than one row and column of axes\n        for a in axes[:, 0]:\n            a.set_ylabel(\"UMAP2\")\n        for a in axes[-1, :]:\n            a.set_xlabel(\"UMAP1\")\n    fig.subplots_adjust(right=0.96)\n    cbar_ax = fig.add_axes([0.98, 0.15, 0.02, 0.7])\n    cbar = fig.colorbar(toplot, cax=cbar_ax)\n    cbar.ax.set_ylabel(\"particle density\", rotation=90)\n\n    plt.subplots_adjust(wspace=0.1)\n    plt.subplots_adjust(hspace=0.3)\n    plot_fl = os.path.join(outdir, \"plots\", \"01_encoder_umaps.png\")\n    plt.savefig(plot_fl, dpi=300, format=\"png\", transparent=True, bbox_inches=\"tight\")\n\n    logger.info(f\"Saved UMAP distribution plot to {plot_fl}\")\n\n\ndef encoder_latent_shifts(workdir: str, outdir: str, E: int):\n    \"\"\"\n    Calculates and plots various metrics characterizing the per-particle latent vectors between successive epochs.\n\n    Inputs\n        workdir: path to directory containing cryodrgn training results\n        outdir: path to base directory to save outputs\n        E: int of epoch from which to evaluate convergence (0-indexed)\n            Note that because three epochs are needed to define the two inter-epoch vectors analyzed \"per epoch\",\n            the output contains metrics for E-2 epochs. Accordingly, plot x-axes are labeled from epoch 2 - epoch E.\n\n    Outputs\n        pkl of all statistics of shape(E, n_metrics)\n        png of each statistic plotted over training\n    \"\"\"\n    metrics = [\"dot product\", \"magnitude\", \"cosine distance\"]\n\n    vector_metrics = np.zeros((E - 1, len(metrics)))\n    z1 = utils.load_pkl(os.path.join(workdir, \"z.0.pkl\"))\n    z2 = utils.load_pkl(os.path.join(workdir, \"z.1.pkl\"))\n    z3 = utils.load_pkl(os.path.join(workdir, \"z.2.pkl\"))\n    for i in np.arange(E - 1):\n        logger.info(f\"Calculating vector metrics for epochs {i}-{i+1} and {i+1}-{i+2}\")\n        if i > 0:\n            z1 = z2.copy()\n            z2 = z3.copy()\n            z3 = utils.load_pkl(os.path.join(workdir, f\"z.{i+2}.pkl\"))\n\n        diff21 = z2 - z1\n        diff32 = z3 - z2\n\n        vector_metrics[i, 0] = np.median(\n            np.einsum(\"ij,ij->i\", diff21, diff32), axis=0\n        )  # median vector dot product\n        vector_metrics[i, 1] = np.median(\n            np.linalg.norm(diff32, axis=1), axis=0\n        )  # median vector magnitude\n        uv = np.sum(diff32 * diff21, axis=1)\n        uu = np.sum(diff32 * diff32, axis=1)\n        vv = np.sum(diff21 * diff21, axis=1)\n        vector_metrics[i, 2] = np.median(\n            1 - uv / (np.sqrt(uu) * np.sqrt(vv))\n        )  # median vector cosine distance\n\n    utils.save_pkl(vector_metrics, os.path.join(outdir, \"vector_metrics.pkl\"))\n    fig, axes = plt.subplots(1, len(metrics), figsize=(10, 3))\n    fig.tight_layout()\n    for i, ax in enumerate(axes.flat):\n        ax.plot(np.arange(2, E + 1), vector_metrics[:, i])\n        ax.set_xlabel(\"epoch\")\n        ax.set_ylabel(metrics[i])\n\n    plot_fl = os.path.join(outdir, \"plots\", \"02_encoder_latent_vector_shifts.png\")\n    plt.savefig(plot_fl, dpi=300, format=\"png\", transparent=True, bbox_inches=\"tight\")\n\n    logger.info(f\"Saved latent vector shifts plots to {plot_fl}\")\n\n\ndef sketch_via_umap_local_maxima(\n    outdir,\n    E,\n    n_bins=30,\n    smooth=True,\n    smooth_width=1,\n    pruned_maxima=12,\n    radius=5,\n    final_maxima=10,\n):\n    \"\"\"\n    Sketch the UMAP embedding of epoch E latent space via local maxima finding\n\n    Inputs:\n        E: epoch for which the (subset, see Convergence 1) umap distribution will be sketched for local maxima\n        n_bins: the number of bins along UMAP1 and UMAP2\n        smooth: whether to smooth the 2D histogram (aids local maxima finding for particulaly continuous distributions)\n        smooth_width: scalar multiple of one-bin-width defining sigma for gaussian kernel smoothing\n        pruned_maxima: max number of local maxima above which pruning will be attempted\n        radius: radius in bin-space (Euclidean distance) below which points are considered poorly-separated and are\n        candidates for pruning\n        final_maxima: the count of local maxima with highest associated bin count that will be returned as final to the\n        user\n\n    Outputs\n        binned_ptcls_mask: binary mask of shape ((n_particles_total, n_local_maxima)) labeling all particles in the bin\n        and neighboring 8 bins of a local maxima\n        labels: a unique letter assigned to each local maxima\n    \"\"\"\n\n    def make_edges(umap, n_bins):\n        \"\"\"\n        Helper function to create two 1-D arrays defining @nbins bin edges along axes x and y\n        \"\"\"\n        xedges = np.linspace(umap.min(axis=0)[0], umap.max(axis=0)[0], n_bins + 1)\n        yedges = np.linspace(umap.min(axis=0)[1], umap.max(axis=0)[1], n_bins + 1)\n        return xedges, yedges\n\n    def local_maxima_2D(data):\n        \"\"\"\n        Helper function to find the coordinates and values of local maxima of a 2d hist\n        Evaluates local maxima using a footprint equal to 3x3 set of bins\n        \"\"\"\n        size = 3\n        footprint = np.ones((size, size))\n        footprint[1, 1] = 0\n\n        filtered = ndimage.maximum_filter(data, footprint=footprint, mode=\"mirror\")\n        mask_local_maxima = data > filtered\n        coords = np.asarray(np.where(mask_local_maxima)).T\n        values = data[mask_local_maxima]\n\n        return coords, values\n\n    def gen_peaks_img(coords, values, edges):\n        \"\"\"\n        Helper function to scatter the values of the local maxima onto a hist with bins defined by the full umap\n        \"\"\"\n        filtered = np.zeros((edges[0].shape[0], edges[1].shape[0]))\n        for peak in range(coords.shape[0]):\n            filtered[tuple(coords[peak])] = values[peak]\n        return filtered\n\n    def prune_local_maxima(coords, values, n_maxima, radius):\n        \"\"\"\n        Helper function to prune \"similar\" local maxima and preserve UMAP diversity if more local maxima than desired\n        are found\n        Construct distance matrix of all coords to all coords in bin-space\n        Find all maxima pairs closer than @radius\n        While more than @n_maxima local maxima:\n            if there are pairs closer than @radius:\n                find single smallest distance d between two points\n                compare points connected by d, remove lower value point from coords, values, and distance matrix\n        Returns\n        * coords\n        * values\n        \"\"\"\n        dist_matrix = spatial.distance_matrix(coords, coords)\n        dist_matrix[\n            dist_matrix > radius\n        ] = 0  # ignore points separated by > @radius in bin-space\n\n        while len(values) > n_maxima:\n            if (\n                not np.count_nonzero(dist_matrix) == 0\n            ):  # some peaks are too close and need pruning\n                indices_to_compare = np.where(\n                    dist_matrix == np.min(dist_matrix[np.nonzero(dist_matrix)])\n                )[0]\n                if values[indices_to_compare[0]] > values[indices_to_compare[1]]:\n                    dist_matrix = np.delete(dist_matrix, indices_to_compare[1], axis=0)\n                    dist_matrix = np.delete(dist_matrix, indices_to_compare[1], axis=1)\n                    values = np.delete(values, indices_to_compare[1])\n                    coords = np.delete(coords, indices_to_compare[1], axis=0)\n                else:\n                    dist_matrix = np.delete(dist_matrix, indices_to_compare[0], axis=0)\n                    dist_matrix = np.delete(dist_matrix, indices_to_compare[0], axis=1)\n                    values = np.delete(values, indices_to_compare[0])\n                    coords = np.delete(coords, indices_to_compare[0], axis=0)\n            else:  # local maxima are already well separated\n                return coords, values\n        return coords, values\n\n    def coords_to_umap(umap, binned_ptcls_mask, values):\n        \"\"\"\n        Helper function to convert local maxima coords in bin-space to umap-space\n        Calculates each local maximum to be the median UMAP1 and UMAP2 value across all particles in each 3x3 set of\n        bins defining a given local maximum\n        \"\"\"\n        umap_median_peaks = np.zeros((len(values), 2))\n        for i in range(len(values)):\n            umap_median_peaks[i, :] = np.median(\n                umap[binned_ptcls_mask[:, i], :], axis=0\n            )\n        return umap_median_peaks\n\n    logger.info(\"Using UMAP local maxima sketching\")\n    umap = utils.load_pkl(os.path.join(outdir, \"umaps\", f\"umap.{E}.pkl\"))\n    n_particles_sketch = umap.shape[0]\n\n    # create 2d histogram of umap distribution\n    edges = make_edges(umap, n_bins=n_bins)\n    hist, xedges, yedges, bincount = stats.binned_statistic_2d(\n        umap[:, 0], umap[:, 1], None, \"count\", bins=edges, expand_binnumbers=True\n    )\n    to_plot = [\"umap\", \"hist\"]\n\n    # optionally smooth the histogram to reduce the number of peaks with sigma=width of two bins\n    hist_smooth = None\n    if smooth:\n        hist_smooth = ndimage.gaussian_filter(\n            hist, smooth_width * np.abs(xedges[1] - xedges[0])\n        )\n        coords, values = local_maxima_2D(hist_smooth)\n        to_plot[-1] = \"hist_smooth\"\n    else:\n        coords, values = local_maxima_2D(hist)\n    logger.info(f\"Found {len(values)} local maxima\")\n\n    # prune local maxima that are densely packed and low in value\n    coords, values = prune_local_maxima(coords, values, pruned_maxima, radius)\n    logger.info(f\"Pruned to {len(values)} local maxima\")\n\n    # find subset of n_peaks highest local maxima\n    indices = (-values).argsort()[:final_maxima]\n    coords, values = coords[indices], values[indices]\n    peaks_img_top = gen_peaks_img(coords, values, edges)\n    to_plot.append(\"peaks_img_top\")\n    to_plot.append(\"sketched_umap\")\n    logger.info(f\"Filtered to top {len(values)} local maxima\")\n\n    # write list of lists containing indices of all particles within maxima bins + all 8 neighboring bins\n    # (assumes footprint = (3,3))\n    binned_ptcls_mask = np.zeros((n_particles_sketch, len(values)), dtype=bool)\n    for i in range(len(values)):\n        binned_ptcls_mask[:, i] = (\n            (bincount[0, :] >= coords[i, 0] + 0)\n            & (bincount[0, :] <= coords[i, 0] + 2)\n            & (bincount[1, :] >= coords[i, 1] + 0)\n            & (bincount[1, :] <= coords[i, 1] + 2)\n        )\n\n    # find median umap coords of each maxima bin for plotting\n    coords = coords_to_umap(umap, binned_ptcls_mask, values)\n\n    # plot the original histogram, all peaks, and highest n_peaks\n    fig, axes = plt.subplots(1, len(to_plot), figsize=(len(to_plot) * 3.6, 3))\n    fig.tight_layout()\n    labels = ascii_uppercase[: len(values)]\n    for i, ax in enumerate(axes.flat):\n        if to_plot[i] == \"umap\":\n            ax.hexbin(umap[:, 0], umap[:, 1], mincnt=1)\n            ax.vlines(\n                x=xedges,\n                ymin=umap.min(axis=0)[1],\n                ymax=umap.max(axis=0)[1],\n                colors=\"red\",\n                linewidth=0.35,\n            )\n            ax.hlines(\n                y=yedges,\n                xmin=umap.min(axis=0)[0],\n                xmax=umap.max(axis=0)[0],\n                colors=\"red\",\n                linewidth=0.35,\n            )\n            ax.set_title(f\"epoch {E} UMAP\")\n            ax.set_xlabel(\"UMAP1\")\n            ax.set_ylabel(\"UMAP2\")\n        elif to_plot[i] == \"hist\":\n            ax.imshow(np.rot90(hist))\n            ax.set_title(\"UMAP histogram\")\n        elif to_plot[i] == \"hist_smooth\":\n            assert hist_smooth is not None\n            ax.imshow(np.rot90(hist_smooth))\n            ax.set_title(\"UMAP smoothed histogram\")\n        elif to_plot[i] == \"peaks_img_top\":\n            ax.imshow(np.rot90(peaks_img_top))\n            ax.set_title(f\"final {len(labels)} local maxima\")\n        elif to_plot[i] == \"sketched_umap\":\n            ax.hexbin(umap[:, 0], umap[:, 1], mincnt=1)\n            ax.scatter(*coords.T, c=\"r\")\n            ax.set_title(f\"sketched epoch {E} UMAP\")\n            ax.set_xlabel(\"UMAP1\")\n            ax.set_ylabel(\"UMAP2\")\n            for k in range(len(values)):\n                ax.text(\n                    x=coords[k, 0] + 0.3,\n                    y=coords[k, 1] + 0.3,\n                    s=labels[k],\n                    fontdict=dict(color=\"r\", size=10),\n                )\n        ax.spines[\"bottom\"].set_visible(True)\n        ax.spines[\"left\"].set_visible(True)\n        ax.spines[\"top\"].set_visible(False)\n        ax.spines[\"right\"].set_visible(False)\n\n    plot_fl = os.path.join(outdir, \"plots\", \"03_decoder_UMAP-sketching.png\")\n    plt.savefig(plot_fl, dpi=300, format=\"png\", transparent=True, bbox_inches=\"tight\")\n    logger.info(f\"Saved latent sketching plot to {plot_fl}\")\n\n    return binned_ptcls_mask, labels\n\n\ndef follow_candidate_particles(\n    workdir, outdir, epochs, n_dim, binned_ptcls_mask, labels\n):\n    \"\"\"\n    Monitor how the labeled set of particles migrates within latent space at selected epochs over training\n\n    Inputs:\n        workdir: path to directory containing cryodrgn training results\n        outdir: path to base directory to save outputs\n        epochs: array of epochs for which to calculate UMAPs\n        n_dim: latent dimensionality\n        binned_ptcls_mask: (n_particles, len(labels)) binary mask of which particles belong to which class\n        labels: unique identifier for each class of representative latent encodings\n\n    Outputs\n        plot.png tracking representative latent encodings through epochs\n        latent.txt of representative latent encodings for each epoch\n    \"\"\"\n\n    # track sketched points from epoch E through selected previous epochs and plot overtop UMAP embedding\n    n_cols = int(np.ceil(len(epochs) ** 0.5))\n    n_rows = int(np.ceil(len(epochs) / n_cols))\n\n    fig, axes = plt.subplots(\n        n_rows, n_cols, figsize=(2 * n_cols, 2 * n_rows), sharex=\"all\", sharey=\"all\"\n    )\n    fig.tight_layout()\n\n    toplot = None\n    ind_subset = utils.load_pkl(os.path.join(outdir, \"ind_subset.pkl\"))\n    for i, ax in enumerate(axes.flat):\n        try:\n            umap = utils.load_pkl(\n                os.path.join(outdir, \"umaps\", f\"umap.{epochs[i]}.pkl\")\n            )\n            z = utils.load_pkl(os.path.join(workdir, f\"z.{epochs[i]}.pkl\"))[\n                ind_subset, :\n            ]\n\n            z_maxima_median = np.zeros((len(labels), n_dim))\n            for k in range(len(labels)):\n                z_maxima_median[k, :] = np.median(\n                    z[binned_ptcls_mask[:, k]], axis=0\n                )  # find median latent value of each maximum in a given epoch\n\n            (\n                z_maxima_median_ondata,\n                z_maxima_median_ondata_ind,\n            ) = analysis.get_nearest_point(\n                z, z_maxima_median\n            )  # find on-data latent encoding of each median latent value\n            umap_maxima_median_ondata = umap[\n                z_maxima_median_ondata_ind\n            ]  # find on-data UMAP embedding of each median latent encoding\n\n            # Write out the on-data median latent values of each labeled set of particles for each epoch in epochs\n            repr_fl = os.path.join(\n                outdir, \"repr_particles\", f\"latent_representative.{epochs[i]}.txt\"\n            )\n            with open(repr_fl, \"w\") as f:\n                np.savetxt(\n                    f,\n                    z_maxima_median_ondata,\n                    delimiter=\" \",\n                    newline=\"\\n\",\n                    header=\"\",\n                    footer=\"\",\n                    comments=\"# \",\n                )\n            logger.info(\n                f\"Saved representative latent encodings for epoch {epochs[i]} \"\n                f\"to {repr_fl}\"\n            )\n\n            for k in range(len(labels)):\n                ax.text(\n                    x=umap_maxima_median_ondata[k, 0] + 0.3,\n                    y=umap_maxima_median_ondata[k, 1] + 0.3,\n                    s=labels[k],\n                    fontdict=dict(color=\"r\", size=10),\n                )\n            toplot = ax.hexbin(*umap.T, bins=\"log\", mincnt=1)\n            ax.scatter(\n                umap_maxima_median_ondata[:, 0],\n                umap_maxima_median_ondata[:, 1],\n                s=10,\n                linewidth=0,\n                c=\"r\",\n                alpha=1,\n            )\n            ax.set_title(f\"epoch {epochs[i]}\")\n\n        except IndexError:\n            pass\n\n    if len(axes.shape) == 1:\n        axes[0].set_ylabel(\"UMAP2\")\n        for a in axes[:]:\n            a.set_xlabel(\"UMAP1\")\n    else:\n        assert len(axes.shape) == 2  # there are more than one row and column of axes\n        for a in axes[:, 0]:\n            a.set_ylabel(\"UMAP2\")\n        for a in axes[-1, :]:\n            a.set_xlabel(\"UMAP1\")\n    fig.subplots_adjust(right=0.96)\n    cbar_ax = fig.add_axes([0.98, 0.15, 0.02, 0.7])\n    cbar = fig.colorbar(toplot, cax=cbar_ax)\n    cbar.ax.set_ylabel(\"Particle Density\", rotation=90)\n\n    plt.subplots_adjust(wspace=0.1)\n    plt.subplots_adjust(hspace=0.25)\n    plt_fl = os.path.join(outdir, \"plots\", \"04_decoder_maxima-sketch-consistency.png\")\n    plt.savefig(plt_fl, dpi=300, format=\"png\", transparent=True, bbox_inches=\"tight\")\n\n    logger.info(\n        f\"Saved plot tracking representative latent encodings through \"\n        f\"epochs {epochs} to {plt_fl}\"\n    )\n\n\ndef generate_volumes(workdir, outdir, epochs, Apix, flip, invert, downsample, device):\n    \"\"\"\n    Helper function to call cryodrgn.analysis.gen_volumes on all representative latent values in selected epochs\n    \"\"\"\n    for epoch in epochs:\n        weights = os.path.join(workdir, f\"weights.{epoch}.pkl\")\n        config = find_configs(workdir)\n        zfile = os.path.join(\n            outdir, \"repr_particles\", f\"latent_representative.{epoch}.txt\"\n        )\n\n        analysis.gen_volumes(\n            weights,\n            config,\n            zfile,\n            os.path.join(outdir, f\"vols.{epoch}\"),\n            Apix=Apix,\n            flip=flip,\n            invert=invert,\n            downsample=downsample,\n            device=device,\n        )\n\n\ndef mask_volume(volpath, outpath, Apix, thresh=None, dilate=3, dist=10):\n    \"\"\"\n    Helper function to generate a loose mask around the input density\n    Density is thresholded to 50% maximum intensity, dilated outwards, and a soft cosine edge is applied\n\n    Inputs\n        volpath: an absolute path to the volume to be used for masking\n        outpath: an absolute path to write out the mask mrc\n        thresh: what intensity threshold between [0, 100] to apply\n        dilate: how far to dilate the thresholded density outwards\n        dist: how far the cosine edge extends from the density\n\n    Outputs\n       volume.masked.mrc written to outdir\n\n    \"\"\"\n    vol = np.array(ImageSource.from_file(volpath).images())\n    assert isinstance(vol, np.ndarray)\n\n    thresh = np.percentile(vol, 99.99) / 2 if thresh is None else thresh\n    x = (vol >= thresh).astype(bool)\n    x = ndimage.binary_dilation(x, iterations=dilate)\n    y = ndimage.distance_transform_edt(~x.astype(bool))\n    y[y > dist] = dist\n    z = np.cos(np.pi * y / dist / 2)\n\n    # check that mask is in range [0,1]\n    assert np.all(z >= 0)\n    assert np.all(z <= 1)\n\n    # used to write out mask separately from masked volume, now apply and save the\n    # masked vol to minimize future I/O; MRCFile.write(outpath, z.astype(np.float32))\n    vol *= z\n    write_mrc(outpath, vol.astype(np.float32), Apix=Apix)\n\n\ndef mask_volumes(\n    outdir, epochs, labels, max_threads, Apix, thresh=None, dilate=3, dist=10\n):\n    \"\"\"\n    Generate a loose mask around each volume in outdir/vols.{epochs}\n\n    Inputs:\n        outdir: path to base directory to save outputs\n        epochs: array of epochs for which to calculate UMAPs\n        labels: unique identifier for each class of representative latent encodings\n        thresh: isosurface at which to threshold density when generating mask (default: 50th percentile)\n        dilate: number of voxels to dilate thresholded isosurface outwards from mask boundary\n        dist: number of voxels over which to apply a soft cosine falling edge from dilated mask boundary\n\n    Outputs:\n        volume.masked.mrc for each volume\n\n    \"\"\"\n    volpaths = list()\n    outpaths = list()\n\n    for epoch in epochs:\n        logger.info(f\"Generating and applying masks for epoch {epoch}\")\n        volsdir = os.path.join(outdir, f\"vols.{epoch}\")\n\n        for cluster in range(len(labels)):\n            volpath = os.path.join(volsdir, f\"vol_{cluster:03d}.mrc\")\n            outpath = os.path.join(volsdir, f\"vol_{cluster:03d}.masked.mrc\")\n            volpaths.append(volpath)\n            outpaths.append(outpath)\n\n    args = zip(\n        volpaths,\n        outpaths,\n        itertools.repeat(Apix),\n        itertools.repeat(thresh),\n        itertools.repeat(dilate),\n        itertools.repeat(dist),\n    )\n\n    with multiprocessing.Pool(max_threads) as p:\n        p.starmap(mask_volume, args, 4)\n\n\ndef calculate_CCs(outdir, epochs, labels, chimerax_colors):\n    \"\"\"\n    Returns the masked map-map correlation between temporally sequential volume pairs outdir/vols.{epochs}, for each\n    class in labels\n\n    Inputs:\n        outdir: path to base directory to save outputs\n        epochs: array of epochs for which to calculate UMAPs\n        labels: unique identifier for each class of representative latent encodings\n        chimerax_colors: approximate colors matching ChimeraX palette to facilitate comparison to volume visualization\n\n    Outputs:\n        plot.png of sequential volume pairs map-map CC for each class in labels across training epochs\n    \"\"\"\n\n    def calc_cc(volume1: torch.Tensor, volume2: torch.Tensor) -> float:\n        \"\"\"\n        Helper function to calculate the zero-mean correlation coefficient as defined in eq 2 in\n        https://journals.iucr.org/d/issues/2018/09/00/kw5139/index.html\n        vol1 and vol2 should be maps of the same box size, structured as numpy arrays with ndim=3, i.e. by loading with\n        cryodrgn.source.ImageSource\n\n        \"\"\"\n        zmean1, zmean2 = volume1 - volume1.mean(), volume2 - volume2.mean()\n        cc = (zmean1.pow(2).sum() ** -0.5) * (zmean2.pow(2).sum() ** -0.5)\n        cc *= (zmean1 * zmean2).sum()\n\n        return cc.item()\n\n    cc_masked = np.zeros((len(labels), len(epochs) - 1))\n    for i in range(len(epochs) - 1):\n        for cluster in np.arange(len(labels)):\n            vol1 = ImageSource.from_file(\n                os.path.join(\n                    outdir, f\"vols.{epochs[i]}\", f\"vol_{cluster:03d}.masked.mrc\"\n                )\n            ).images()\n            vol2 = ImageSource.from_file(\n                os.path.join(\n                    outdir, f\"vols.{epochs[i+1]}\", f\"vol_{cluster:03d}.masked.mrc\"\n                )\n            ).images()\n\n            cc_masked[cluster, i] = calc_cc(vol1, vol2)\n\n    utils.save_pkl(cc_masked, os.path.join(outdir, \"cc_masked.pkl\"))\n    fig, ax = plt.subplots(1, 1)\n    ax.set_xlabel(\"epoch\")\n    ax.set_ylabel(\"masked CC\")\n    for i in range(len(labels)):\n        ax.plot(epochs[1:], cc_masked[i, :], c=chimerax_colors[i] * 0.75, linewidth=2.5)\n    ax.legend(labels, ncol=3, fontsize=\"x-small\")\n\n    plt_fl = os.path.join(outdir, \"plots\", \"05_decoder_CC.png\")\n    plt.savefig(plt_fl, dpi=300, format=\"png\", transparent=True, bbox_inches=\"tight\")\n\n    logger.info(f\"Saved map-map correlation plot to {plt_fl}\")\n\n\ndef calculate_FSCs(outdir, epochs, labels, img_size, chimerax_colors):\n    \"\"\"\n    Returns the masked FSC between temporally sequential volume pairs outdir/vols.{epochs}, for each class in labels\n\n    Inputs:\n        outdir: path to base directory to save outputs\n        epochs: array of epochs for which to calculate UMAPs\n        labels: unique identifier for each class of representative latent encodings\n        img_size: box size of input images in pixels\n        chimerax_colors: approximate colors matching ChimeraX palette to facilitate comparison to volume visualization\n\n    Outputs:\n        plot.png of sequential volume pairs map-map FSC for each class in labels across training epochs\n        plot.png of sequential volume pairs map-map FSC at Nyquist for each class in labels across training epochs\n\n    TODO: accelerate via multiprocessing (create iterable list of calc_fsc calls?)\n\n    \"\"\"\n\n    def calc_fsc(vol1_path: str, vol2_path: str):\n        \"\"\"\n        Helper function to calculate the FSC between two (assumed masked) volumes\n        vol1 and vol2 should be maps of the same box size, structured as numpy arrays with ndim=3, i.e. by loading with\n        cryodrgn.source.ImageSource\n        \"\"\"\n        # load masked volumes in fourier space\n        vol1 = ImageSource.from_file(vol1_path).images()\n        vol2 = ImageSource.from_file(vol2_path).images()\n\n        vol1_ft = fft.fftn_center(vol1)\n        vol2_ft = fft.fftn_center(vol2)\n\n        # define fourier grid and label into shells\n        D = vol1.shape[0]\n        x = np.arange(-D // 2, D // 2)\n        x0, x1, x2 = np.meshgrid(x, x, x, indexing=\"ij\")\n        r = np.sqrt(x0**2 + x1**2 + x2**2)\n        r_max = D // 2  # sphere inscribed within volume box\n        r_step = 1  # int(np.min(r[r>0]))\n        bins = np.arange(0, r_max, r_step)\n        bin_labels = np.searchsorted(bins, r, side=\"right\")\n\n        # calculate the FSC via labeled shells\n        num = ndimage.sum(\n            np.real(vol1_ft * np.conjugate(vol2_ft)), labels=bin_labels, index=bins + 1\n        )\n        den1 = ndimage.sum(np.abs(vol1_ft) ** 2, labels=bin_labels, index=bins + 1)\n        den2 = ndimage.sum(np.abs(vol2_ft) ** 2, labels=bin_labels, index=bins + 1)\n        fsc = num / np.sqrt(den1 * den2)\n\n        x = bins / D  # x axis should be spatial frequency in 1/px\n        return x, fsc\n\n    # calculate masked FSCs for all volumes\n    x = None\n    fsc_masked = np.zeros((len(labels), len(epochs) - 1, img_size // 2))\n\n    for cluster in range(len(labels)):\n        logger.info(f\"Calculating all FSCs for cluster {cluster}\")\n\n        for i in range(len(epochs) - 1):\n            vol1_path = os.path.join(\n                outdir, f\"vols.{epochs[i]}\", f\"vol_{cluster:03d}.masked.mrc\"\n            )\n            vol2_path = os.path.join(\n                outdir, f\"vols.{epochs[i+1]}\", f\"vol_{cluster:03d}.masked.mrc\"\n            )\n            x, fsc_masked[cluster, i, :] = calc_fsc(vol1_path, vol2_path)\n\n    utils.save_pkl(fsc_masked, os.path.join(outdir, \"fsc_masked.pkl\"))\n    utils.save_pkl(x, os.path.join(outdir, \"fsc_xaxis.pkl\"))\n\n    # plot all fscs\n    n_cols = int(np.ceil(len(labels) ** 0.5))\n    n_rows = int(np.ceil(len(labels) / n_cols))\n    fig, axes = plt.subplots(\n        n_rows, n_cols, figsize=(2 * n_cols, 2 * n_rows), sharex=\"all\", sharey=\"all\"\n    )\n    fig.tight_layout()\n    legend = []\n    for cluster, ax in enumerate(axes.flat):\n        try:\n            colors = plt.cm.viridis(np.linspace(0, 1, len(epochs - 1)))\n            ax.set_ylim(0, 1.02)\n            ax.set_title(f\"maximum {labels[cluster]}\")\n            legend = []\n            for i in range(len(epochs) - 1):\n                ax.plot(x, fsc_masked[cluster, i, :], color=colors[i])\n                legend.append(f\"epoch {epochs[i+1]}\")\n        except IndexError:\n            pass\n\n    x_center, y_center = n_cols // 2, n_rows // 2\n    axes[y_center, 0].set_ylabel(\"FSC\")\n    axes[-1, x_center].set_xlabel(\"frequency (1/px)\")\n    axes[-1, 0].legend(legend, loc=\"lower left\", ncol=2, fontsize=6.5)\n    plt.subplots_adjust(hspace=0.3)\n    plt.subplots_adjust(wspace=0.1)\n\n    plt_fl = os.path.join(outdir, \"plots\", \"06_decoder_FSC.png\")\n    plt.savefig(plt_fl, dpi=300, format=\"png\", transparent=True, bbox_inches=\"tight\")\n    logger.info(f\"Saved map-map FSC plot to {plt_fl}\")\n\n    # plot all FSCs at Nyquist only\n    fig, ax = plt.subplots(1, 1)\n    ax.set_xlabel(\"epoch\")\n    ax.set_ylabel(\"masked FSC at nyquist\")\n    for i in range(len(labels)):\n        ax.plot(\n            epochs[1:], fsc_masked[i, :, -1], c=chimerax_colors[i] * 0.75, linewidth=2.5\n        )\n    ax.legend(labels, ncol=3, fontsize=\"x-small\")\n\n    plt_fl = os.path.join(outdir, \"plots\", \"07_decoder_FSC-nyquist.png\")\n    plt.savefig(\n        plt_fl,\n        dpi=300,\n        format=\"png\",\n        transparent=True,\n        bbox_inches=\"tight\",\n    )\n    logger.info(f\"Saved map-map FSC (Nyquist) plot to {plt_fl}\")\n\n\ndef main(args: argparse.Namespace) -> None:\n    t1 = dt.now()\n\n    # Configure paths\n    E = args.epoch\n    sampling = args.epoch_interval\n    epochs = np.arange(4, E + 1, sampling)\n    if epochs[-1] != E:\n        epochs = np.append(epochs, E)\n\n    workdir = args.workdir\n    config = find_configs(workdir)\n    logfile = os.path.join(workdir, \"run.log\")\n\n    # assert all required files are locatable\n    assert os.path.exists(config), f\"Could not find training file {config}\"\n    assert os.path.exists(logfile), f\"Could not find training file {logfile}\"\n    for i in range(E):\n        z_fl = os.path.join(workdir, f\"z.{i}.pkl\")\n        assert os.path.exists(\n            z_fl\n        ), f\"Could not find training latent embeddings file {z_fl}!\"\n    for epoch in epochs:\n        weights_fl = os.path.join(workdir, f\"weights.{epoch}.pkl\")\n        assert os.path.exists(\n            weights_fl\n        ), f\"Could not find training weights file {weights_fl}!\"\n\n    # Configure output paths\n    if args.outdir:\n        outdir = args.outdir\n    elif E == -1:\n        outdir = os.path.join(workdir, \"convergence\")\n    else:\n        outdir = os.path.join(workdir, f\"convergence.{E}\")\n\n    os.makedirs(outdir, exist_ok=True)\n    os.makedirs(os.path.join(outdir, \"plots\"), exist_ok=True)\n    os.makedirs(os.path.join(outdir, \"umaps\"), exist_ok=True)\n    os.makedirs(os.path.join(outdir, \"repr_particles\"), exist_ok=True)\n\n    logger.addHandler(logging.FileHandler(os.path.join(outdir, \"convergence.log\")))\n    logger.info(args)\n    if len(epochs) < 3:\n        logger.info(\n            \"WARNING: Too few epochs have been selected for some analyses. Try decreasing --epoch-interval to a \"\n            \"shorter interval, or analyzing a later epoch.\"\n        )\n    if len(epochs) < 2:\n        logger.info(\n            \"WARNING: Too few epochs have been selected for any analyses. Try decreasing --epoch-interval to a shorter \"\n            \"interval, or analyzing a later epoch.\"\n        )\n        sys.exit()\n    logger.info(f\"Saving all results to {outdir}\")\n\n    # Get total number of particles, latent space dimensionality, input image size\n    n_particles_total, n_dim = utils.load_pkl(os.path.join(workdir, f\"z.{E}.pkl\")).shape\n    cfg = cryodrgn.config.load(config)\n    img_size = cfg[\"lattice_args\"][\"D\"] - 1\n\n    # Commonly used variables\n    # plt.rcParams.update({'font.size': 16})\n    plt.rcParams.update({\"axes.linewidth\": 1.5})\n    chimerax_colors = np.divide(\n        np.array(\n            [\n                (192, 192, 192),\n                (255, 255, 178),\n                (178, 255, 255),\n                (178, 178, 255),\n                (255, 178, 255),\n                (255, 178, 178),\n                (178, 255, 178),\n                (229, 191, 153),\n                (153, 191, 229),\n                (204, 204, 153),\n            ]\n        ),\n        255,\n    )\n\n    # Convergence 1: total loss\n    logger.info(\"Convergence 1: plotting total loss curve ...\")\n    plot_loss(logfile, outdir, E)\n\n    # Convergence 2: UMAP latent embeddings\n    if args.skip_umap:\n        logger.info(\"Skipping UMAP calculation ...\")\n    else:\n        logger.info(\n            f\"Convergence 2: calculating and plotting UMAP embeddings of epochs {epochs} ...\"\n        )\n        if \"cuml.manifold.umap\" in sys.modules:\n            use_umap_gpu = True\n        else:\n            use_umap_gpu = False\n        if args.force_umap_cpu:\n            use_umap_gpu = False\n        if use_umap_gpu:\n            logger.info(\"Using GPU-accelerated UMAP via cuML library\")\n        else:\n            logger.info(\"Using CPU-bound UMAP via umap-learn library\")\n        subset = args.subset\n        random_state = args.random_state\n        random_seed = args.random_seed\n        n_epochs_umap = args.n_epochs_umap\n        encoder_latent_umaps(\n            workdir,\n            outdir,\n            epochs,\n            n_particles_total,\n            subset,\n            random_seed,\n            use_umap_gpu,\n            random_state,\n            n_epochs_umap,\n        )\n\n    # Convergence 3: latent encoding shifts\n    logger.info(\n        f\"Convergence 3: calculating and plotting latent encoding vector shifts for all epochs up to epoch {E} ...\"\n    )\n    encoder_latent_shifts(workdir, outdir, E)\n\n    # Convergence 4: correlation of generated volumes\n    logger.info(\n        f\"Convergence 4: sketching epoch {E}'s latent space to find representative and well-supported latent encodings \"\n        \"...\"\n    )\n    n_bins = args.n_bins\n    smooth = args.smooth\n    smooth_width = args.smooth_width\n    pruned_maxima = args.pruned_maxima\n    radius = args.radius\n    final_maxima = args.final_maxima\n    binned_ptcls_mask, labels = sketch_via_umap_local_maxima(\n        outdir,\n        E,\n        n_bins=n_bins,\n        smooth=smooth,\n        smooth_width=smooth_width,\n        pruned_maxima=pruned_maxima,\n        radius=radius,\n        final_maxima=final_maxima,\n    )\n\n    follow_candidate_particles(\n        workdir, outdir, epochs, n_dim, binned_ptcls_mask, labels\n    )\n\n    if args.skip_volgen:\n        logger.info(\"Skipping volume generation ...\")\n    else:\n        logger.info(\n            f\"Generating volumes at representative latent encodings for epochs {epochs} ...\"\n        )\n        Apix = args.Apix\n        flip = args.flip\n        invert = True if args.invert else None\n        downsample = args.downsample\n        device = args.device\n        generate_volumes(\n            workdir, outdir, epochs, Apix, flip, invert, downsample, device\n        )\n\n        logger.info(\n            f\"Generating masked volumes at representative latent encodings for epochs {epochs} ...\"\n        )\n        thresh = args.thresh\n        dilate = args.dilate\n        dist = args.dist\n        max_threads = min(args.max_threads, multiprocessing.cpu_count())\n        logger.info(f\"Using {max_threads} threads to parallelize masking\")\n        mask_volumes(\n            outdir,\n            epochs,\n            labels,\n            max_threads,\n            Apix,\n            thresh=thresh,\n            dilate=dilate,\n            dist=dist,\n        )\n\n    logger.info(\n        f\"Calculating masked map-map CCs at representative latent encodings for epochs {epochs} ...\"\n    )\n    calculate_CCs(outdir, epochs, labels, chimerax_colors)\n\n    logger.info(\n        f\"Calculating masked map-map FSCs at representative latent encodings for epochs {epochs} ...\"\n    )\n    if args.downsample:\n        img_size = args.downsample\n    calculate_FSCs(outdir, epochs, labels, img_size, chimerax_colors)\n\n    logger.info(f\"Finished in {dt.now() - t1}\")\n"
  },
  {
    "path": "cryodrgn/commands_utils/clean.py",
    "content": "\"\"\"Remove extraneous files from experiment output directories\n\nThis utility removes output files from cryoDRGN output directories\nexcept for those belonging to every `n` epoch, and those whose epochs have analysis\nfolders associated with them. This includes files containing weights, poses,\nreconstructions, and latent variables.\n\nRunning this script without any positional arguments will just clean the current\ndirectory. You can also provide any number of directories instead, in which case the\nscript will scan each of them. Finally, any directory can also be given\nas a glob wildcard expression, and the script will scan any directory matching it. In\nthis case the script will also force the user to confirm cleaning of any directory\nthat looks like cryoDRGN output unless additional arguments are provided (see below).\n\nExample usage\n-------------\n\n@ Scan current directory\n$ cryodrgn_utils clean\n\n# See how many files would be removed with every 3 epochs but don't remove them\n$ cryodrgn_utils clean -n 3 -d\n\n# Scan a single directory\n$ cryodrgn_utils clean outdir\n\n# Scan multiple directories\n$ cryodrgn_utils clean outdir outdir2\n\n# Scan every directory found in the current folder\n# Note use of double-quotes to prevent bash from evaluating the glob expression itself\n$ cryodrgn_utils clean \"*\"\n\n# Recursively scan current folder and its children for cryoDRGN outputs\n# containing the substring \"old\"\n$ cryodrgn_utils clean \"**/*old*\"\n\n\"\"\"\nimport os\nimport argparse\nfrom pathlib import Path\nimport yaml\nimport pickle\nfrom itertools import product\nfrom math import log10\n\nNORMAL_EXCEPTIONS = (\n    EOFError,\n    BufferError,\n    pickle.UnpicklingError,\n    ImportError,\n    IndexError,\n    AttributeError,\n)\n\n\ndef add_args(parser):\n    parser.add_argument(\n        \"outglobs\",\n        nargs=\"*\",\n        help=\"Path patterns to scan for experiment outputs.\"\n        \"Must be relative to current directory.\",\n    )\n\n    parser.add_argument(\n        \"--every-n-epochs\",\n        \"-n\",\n        type=int,\n        default=5,\n        help=\"Only save output from every certain number of epochs.\",\n    )\n    parser.add_argument(\n        \"--force\",\n        \"-f\",\n        action=\"count\",\n        default=0,\n        help=\"Clean automatically without prompting the user.\",\n    )\n    parser.add_argument(\n        \"--verbose\",\n        \"-v\",\n        action=\"count\",\n        default=0,\n        help=\"Print more messages about ignored directories, etc.\",\n    )\n    parser.add_argument(\n        \"--dry-run\",\n        \"-d\",\n        action=\"store_true\",\n        help=\"Only scan directories and identify their status, don't update.\",\n    )\n\n\ndef clean_dir(d: Path, args: argparse.Namespace) -> None:\n    analysis_epochs = {\n        int(out_dir.name.split(\".\")[1])\n        for out_dir in d.iterdir()\n        if (\n            out_dir.is_dir()\n            and out_dir.name[:8] == \"analyze.\"\n            and out_dir.name.split(\".\")[1].isnumeric()\n        )\n    }\n\n    rmv_count = 0\n    for out_lbl in [\"weights\", \"z\", \"pose\", \"reconstruct\"]:\n        for out_fl in d.glob(f\"{out_lbl}.*\"):\n            epoch = out_fl.name.split(\".\")[1]\n\n            if out_fl.is_file() and (\n                epoch.isnumeric()\n                and (int(epoch) % args.every_n_epochs) != 0\n                and int(epoch) not in analysis_epochs\n            ):\n                rmv_count += 1\n                if not args.dry_run:\n                    os.remove(out_fl)\n\n    if args.dry_run:\n        print(f\"\\tWould remove {rmv_count} files!\")\n    else:\n        print(f\"\\tRemoved {rmv_count} files!\")\n\n\ndef _prompt_dir(\n    d: Path,\n    cfg: dict,\n    maxlen: int,\n    args: argparse.Namespace,\n) -> None:\n    msg = \"is a cryoDRGN directory\"\n\n    if not cfg:\n        msg = msg.replace(\"is a\", \"is not a\")\n\n    if (cfg and (args.dry_run or args.force)) or (not cfg and args.verbose > 0):\n        print(\"\".join([\"\".join([\"`\", str(d), \"`\"]).ljust(maxlen + 7, \".\"), msg]))\n\n    if cfg:\n        if args.force or args.dry_run:\n            clean_dir(d, args)\n\n        else:\n            prompt_msg = ', enter 1) \"(s)kip\" or 2) any other key to clean:'\n            prompt = input(\"\".join([\"`\", str(d), \" \", msg, prompt_msg]))\n\n            if prompt not in {\"s\", \"skip\"}:\n                clean_dir(d, args)\n\n\ndef check_open_config(d: Path) -> dict:\n    \"\"\"Safely gets configs from a potential cryoDRGN directory.\"\"\"\n    dir_files = {p.name for p in d.iterdir() if p.is_file()}\n    config = None\n    cfg = None\n\n    for cfg_lbl, cfg_ext in product([\"config\", \"configs\"], [\".yaml\", \".yml\"]):\n        if \"\".join([cfg_lbl, cfg_ext]) in dir_files:\n            config = \"\".join([cfg_lbl, cfg_ext])\n            break\n\n    if config:\n        corrupted = False\n\n        try:\n            with open(Path(d, config), \"r\") as f:\n                cfg = yaml.safe_load(f)\n\n        except NORMAL_EXCEPTIONS:\n            cfg = None\n            corrupted = True\n\n        if not corrupted:\n            cryodrgn_cmds = {\"abinit_homo\", \"abinit_het\", \"train_nn\", \"train_vae\"}\n            if (\n                \"cmd\" not in cfg\n                or \"cryodrgn\" not in cfg[\"cmd\"][0]\n                or cfg[\"cmd\"][1] not in cryodrgn_cmds\n                or \"dataset_args\" not in cfg\n            ):\n                cfg = dict()\n\n    return cfg\n\n\ndef main(args):\n    if not args.outglobs:\n        clean_dir(Path(os.getcwd()), args)\n\n    else:\n        for outglob in args.outglobs:\n            scan_dirs = sorted(set(p for p in Path().glob(outglob) if p.is_dir()))\n\n            if len(scan_dirs) == 1:\n                clean_dir(Path(tuple(scan_dirs)[0]), args)\n\n            else:\n                maxlen = len(str(max(scan_dirs, key=lambda d: len(str(d)))))\n                print(f\"Found {len(scan_dirs)} directories matching {outglob}\")\n\n                if len(scan_dirs) > 10**args.force:\n                    if args.force:\n                        force_str = \"f\" * (int(log10(len(scan_dirs))) + 1)\n                        print(\n                            f\"Reverting to interactivity — use -{force_str} to \"\n                            f\"disable interactivity in this case!\"\n                        )\n                        args.force = False\n\n                while scan_dirs:\n                    cur_dir = scan_dirs.pop(0)\n                    cfg = check_open_config(cur_dir)\n                    _prompt_dir(cur_dir, cfg, maxlen, args)\n\n                    # don't scan subdirectories of already identified cryoDRGN folders\n                    if cfg:\n                        scan_dirs = [p for p in scan_dirs if cur_dir not in p.parents]\n\n\nif __name__ == \"__main__\":\n    parser = argparse.ArgumentParser(description=__doc__)\n    add_args(parser)\n    main(parser.parse_args())\n"
  },
  {
    "path": "cryodrgn/commands_utils/concat_pkls.py",
    "content": "\"\"\"Concatenate arrays from multiple .pkl files\"\"\"\n\nimport argparse\nimport logging\nimport numpy as np\nfrom cryodrgn.utils import load_pkl, save_pkl\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"input\", nargs=\"+\", help=\"Input .pkl files\")\n    parser.add_argument(\"-o\", required=True, help=\"Output .pkl file\")\n\n\ndef main(args: argparse.Namespace) -> None:\n    x = [load_pkl(f) for f in args.input]\n\n    if any(isinstance(i, np.ndarray) for i in x) and not all(\n        isinstance(i, np.ndarray) for i in x\n    ):\n        raise ValueError(\n            \"All input files must contain numpy arrays of the same shape or pose tuples\"\n        )\n\n    if isinstance(x[0], tuple):  # pose tuples\n        r = [xx[0] for xx in x]\n        t = [xx[1] for xx in x]\n        r2 = np.concatenate(r)\n        t2 = np.concatenate(t)\n        logger.info(r2.shape)\n        logger.info(t2.shape)\n        x2 = (r2, t2)\n    else:\n        for i in x:\n            logger.info(i.shape)\n        x2 = np.concatenate(x)\n        logger.info(x2.shape)\n\n    save_pkl(x2, args.o)\n"
  },
  {
    "path": "cryodrgn/commands_utils/filter_cs.py",
    "content": "\"\"\"Create a CryoSparc .cs file from a particle stack, using poses and CTF if necessary.\n\nExample usage\n-------------\n$ cryodrgn_utils filter_cs particles_exported.cs --ind good-particles.pkl \\\n                           -o filtered-particles.cs\n\n\"\"\"\nimport argparse\nimport os\nimport numpy as np\nimport logging\nfrom cryodrgn import utils\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"particles\", help=\"Input particles (.cs)\")\n    parser.add_argument(\n        \"--ind\",\n        help=\"Optionally filter by array of selected indices (.pkl)\",\n        required=True,\n    )\n    parser.add_argument(\n        \"-o\", \"--output\", type=os.path.abspath, required=True, help=\"Output .star file\"\n    )\n\n\ndef main(args: argparse.Namespace) -> None:\n    input_ext = os.path.splitext(args.particles)[-1]\n    if input_ext != \".cs\":\n        raise ValueError(f\"Input must be .cs, given {input_ext} file instead!\")\n    if not args.output.endswith(\".cs\"):\n        raise ValueError(f\"Output file {args.output} is not a .cs file!\")\n    ind = utils.load_pkl(args.ind)\n\n    particles = np.load(args.particles)\n    logger.info(f\"{len(particles)} particles in {args.particles}\")\n    logger.info(f\"Filtering to {len(ind)} particles\")\n    particles = particles[ind]\n\n    assert isinstance(particles, np.ndarray)\n    with open(args.output, \"wb\") as f:\n        np.save(f, particles)\n"
  },
  {
    "path": "cryodrgn/commands_utils/filter_mrcs.py",
    "content": "\"\"\"Filter a particle stack using given indices to produce a new stack file.\n\nExample usage\n-------------\ncryodrgn_utils filter_mrcs particles.mrcs --ind good-particles.pkl -o new-particles.mrcs\n\n# Will save output to particles_indices004.mrcs\ncryodrgn_utils filter_mrcs particles.mrcs --ind indices004.pkl\n\n\"\"\"\nimport os\nimport argparse\nimport logging\nfrom cryodrgn import utils\nfrom cryodrgn.source import ImageSource\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    \"\"\"Specifies the command-line interface used by `cryodrgn_utils filter_mrcs`.\"\"\"\n\n    parser.add_argument(\"input\", help=\"Input particles (.mrcs, .txt, .star, .cs)\")\n    parser.add_argument(\"--ind\", required=True, help=\"Selected indices array (.pkl)\")\n    parser.add_argument(\"--outfile\", \"-o\", help=\"Output .mrcs file\")\n\n\ndef main(args: argparse.Namespace) -> None:\n    \"\"\"Running the command `cryodrgn_utils filter_mrcs` (see `add_args` above).\"\"\"\n\n    ind = utils.load_pkl(args.ind)\n    src = ImageSource.from_file(args.input, lazy=True, indices=ind)\n    logger.info(\n        f\"Loaded {src.orig_n} particles which were \"\n        f\"filtered down to {len(src)} particles.\"\n    )\n\n    if args.outfile is None:\n        outfile = (\n            f\"{os.path.splitext(args.input)[0]}\"\n            f\"_{os.path.basename(os.path.splitext(args.ind)[0])}.mrcs\"\n        )\n    else:\n        outfile = str(args.outfile)\n\n    src.write(outfile)\n"
  },
  {
    "path": "cryodrgn/commands_utils/filter_pkl.py",
    "content": "\"\"\"Filter cryoDRGN data stored in a .pkl file, writing to a new .pkl file.\n\nExample usage\n-------------\n$ cryodrgn_utils filter_pkl pose.pkl --ind my_indices.pkl -o filtered_pose.pkl\n\n# Use first <n> data points instead of a set of filtering indices\n$ cryodrgn_utils filter_pkl ctf.pkl --first 10000 -o ctf_first-10k.pkl\n\n\"\"\"\nimport argparse\nimport os\nimport logging\nimport numpy as np\nfrom cryodrgn.utils import load_pkl, save_pkl\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    \"\"\"Specifies the command-line interface used by `cryodrgn_utils filter_pkl`.\"\"\"\n\n    parser.add_argument(\"input\", help=\"Input data file (.pkl)\")\n    parser.add_argument(\"--ind\", help=\"Array of selected indices (.pkl)\")\n    parser.add_argument(\n        \"--first\", type=int, help=\"Alternatively, save the first N datapoints\"\n    )\n    parser.add_argument(\n        \"-o\",\n        \"--output\",\n        required=True,\n        type=os.path.abspath,\n        help=\"Output data file (.pkl)\",\n    )\n\n\ndef main(args: argparse.Namespace) -> None:\n    \"\"\"Running the command `cryodrgn_utils filter_pkl` (see `add_args` above).\"\"\"\n\n    if not (args.ind is None) ^ (args.first is None):\n        raise ValueError(\n            \"Must provide exactly one of `--ind` (for filtering using a set of indices)\"\n            \" or `--first` (for filtering out everything but the first <x> datapoints)\"\n        )\n    indices = load_pkl(args.ind) if args.ind is not None else np.arange(args.first)\n    input_data = load_pkl(args.input)\n\n    # Pickled pose files (e.g. pose.pkl) can contain a tuple of rotations, translations\n    if isinstance(input_data, tuple):\n        logger.info(\"Detected pose.pkl\")\n        logger.info(f\"Old shape: {[xx.shape for xx in input_data]}\")\n        input_data = tuple(x[indices] for x in input_data)\n        logger.info(f\"New shape: {[x.shape for x in input_data]}\")\n\n    # Handles all other pickled files cryoDRGN can encounter\n    else:\n        logger.info(f\"Old shape: {input_data.shape}\")\n        input_data = input_data[indices]\n        logger.info(f\"New shape: {input_data.shape}\")\n\n    logger.info(f\"Saving {args.output}\")\n    save_pkl(input_data, args.output)\n"
  },
  {
    "path": "cryodrgn/commands_utils/filter_star.py",
    "content": "\"\"\"Filter a .star file using a saved set of particle indices.\n\nExample usage\n-------------\n$ cryodrgn_utils filter_star particles.star --ind good-particles.pkl \\\n                             -o filtered-particles.star\n$ cryodrgn_utils filter_star tilts.star --et --ind good-particles.pkl \\\n                             -o filtered-tilts.star\n\n\"\"\"\nimport argparse\nimport os\nimport logging\nfrom cryodrgn import utils\nfrom cryodrgn.dataset import TiltSeriesData\nfrom cryodrgn.starfile import parse_star, write_star\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser):\n    parser.add_argument(\"input\", help=\"Input .star file\")\n\n    parser.add_argument(\"--ind\", required=True, help=\"Array of selected indices (.pkl)\")\n    parser.add_argument(\n        \"--et\", action=\"store_true\", help=\"Set if .star file includes tilts\"\n    )\n    parser.add_argument(\n        \"--micrograph-files\",\n        \"-m\",\n        action=\"store_true\",\n        help=\"Split output by micrograph name into separate .star files\",\n    )\n    parser.add_argument(\n        \"-o\",\n        type=os.path.abspath,\n        help=\"Output .star file (or directory if --micrograph-files)\",\n    )\n\n\ndef main(args: argparse.Namespace):\n    stardf, data_optics = parse_star(args.input)\n    ind = utils.load_pkl(args.ind)\n\n    if args.et:\n        particles_to_tilts, _ = TiltSeriesData.parse_particle_tilt(args.input)\n        tilt_indices = TiltSeriesData.particles_to_tilts(particles_to_tilts, ind)\n        filtered_df = stardf.loc[tilt_indices]\n    else:\n        filtered_df = stardf.loc[ind]\n\n    # filter data optics table by what optics groups are left in the particle table\n    if data_optics is not None and \"_rlnOpticsGroup\" in filtered_df.columns:\n        new_grps = set(filtered_df[\"_rlnOpticsGroup\"])\n        new_optics = data_optics.loc[data_optics._rlnOpticsGroup.isin(new_grps)]\n    else:\n        new_optics = None\n\n    if args.micrograph_files:\n        if \"_rlnMicrographName\" not in filtered_df.columns:\n            raise ValueError(\n                \"Cannot write micrograph files for a .star file \"\n                \"without a `_rlnMicrographName` field!\"\n            )\n\n        os.makedirs(args.o, exist_ok=True)\n        for micrograph_name, group_df in filtered_df.groupby(\"_rlnMicrographName\"):\n            filename_without_extension = os.path.splitext(micrograph_name)[0]\n            output_path = os.path.join(args.o, f\"{filename_without_extension}.star\")\n\n            # filter data optics table by what optics groups are left\n            # in this micrograph's particle table\n            if data_optics is not None and \"_rlnOpticsGroup\" in filtered_df.columns:\n                micro_grps = set(group_df[\"_rlnOpticsGroup\"])\n                micro_optics = new_optics.loc[\n                    new_optics._rlnOpticsGroup.isin(micro_grps)\n                ]\n            else:\n                micro_optics = None\n\n            write_star(output_path, data=group_df, data_optics=micro_optics)\n            logger.info(\n                f\"Wrote .star file for {filename_without_extension} to {output_path}\"\n            )\n    else:\n        write_star(args.o, data=filtered_df, data_optics=new_optics)\n"
  },
  {
    "path": "cryodrgn/commands_utils/flip_hand.py",
    "content": "\"\"\"Flip handedness of an .mrc file\n\nExample usage\n-------------\n# Writes to vol_000_flipped.mrc\n$ cryodrgn_utils flip_hand vol_000.mrc\n\n# You can also specify an output file manually\n$ cryodrgn_utils flip_hand vol_000.mrc -o vol-flipped.mrc\n\n\"\"\"\nimport os\nimport argparse\nimport logging\nfrom cryodrgn.mrcfile import parse_mrc, write_mrc\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"input\", help=\"Input volume (.mrc)\")\n    parser.add_argument(\n        \"--outmrc\", \"-o\", type=os.path.abspath, help=\"Output volume (.mrc)\"\n    )\n\n\ndef main(args: argparse.Namespace) -> None:\n    if not args.input.endswith(\".mrc\"):\n        raise ValueError(f\"Input volume {args.input} is not a .mrc file!\")\n    outmrc = args.outmrc or args.input.replace(\".mrc\", \"_flipped.mrc\")\n    if os.path.dirname(outmrc):\n        os.makedirs(os.path.dirname(outmrc), exist_ok=True)\n    if not outmrc.endswith(\".mrc\"):\n        raise ValueError(f\"Output volume {outmrc} is not a .mrc file!\")\n\n    vol, header = parse_mrc(args.input)\n    vol = vol[::-1]\n    write_mrc(outmrc, vol, header=header)\n    logger.info(f\"Wrote {outmrc}\")\n"
  },
  {
    "path": "cryodrgn/commands_utils/fsc.py",
    "content": "\"\"\"Compute Fourier shell correlations between two volumes, applying an optional mask.\n\nWhen using `--ref-volume`, this reference volume will be used to create a loose and a\ntight mask using dilation and cosine edges; the latter mask will be corrected using\nphase randomization as implemented in cryoSPARC. Also using `--mask` will override the\ntight mask used in this situation.\n\nSee also\n--------\n`cryodrgn.commands_utils.plot_fsc` — for just plotting already-calculated FSCs\n`cryodrgn.commands_utils.gen_mask` — for generating custom dilation + cosine edge masks\n`cryodrgn.commands.backproject_voxel` — calculates FSCs between reconstructed half-maps\n\nExample usage\n-------------\n$ cryodrgn_utils fsc volume1.mrc volume2.mrc\n\n# Save FSC values to file and produce an FSC plot\n$ cryodrgn_utils fsc vol1.mrc vol2.mrc -o fsc.txt -p\n\n# Also apply a mask before computing FSCs, and also produce a plot of FSC curves.\n$ cryodrgn_utils fsc vol1.mrc vol2.mrc --mask test-mask.mrc -o fsc.txt -p\n\n# Also apply phase randomization at Fourier shells for resolutions < 10 angstroms\n$ cryodrgn_utils fsc vol1.mrc vol2.mrc --mask test-mask.mrc -o fsc.txt -p fsc-plot.png\n                                       --corrected 10\n\n# Do cryoSPARC-style phase randomization with a tight mask; create an FSC plot with\n# curves for no mask, spherical mask, loose mask, tight mask, and corrected tight mask,\n# with loose and tight masks generated using the (first-given) full volume.\n$ cryodrgn_utils fsc vol1.mrc vol2.mrc --ref-volume=full.mrc -p fsc-plot.png\n\n# Do phase randomization as above using the given mask instead of the default tight\n# mask, which will also be used to calculate corrected FSCs.\n$ cryodrgn_utils fsc half_vol_a.mrc half_vol_b.mrc --ref-volume=backproject.mrc \\\n                     -p tighter-mask.png --mask=tighter-mask.mrc\n\n\"\"\"\nimport os\nimport argparse\nimport logging\nimport numpy as np\nimport pandas as pd\nimport torch\nfrom typing import Optional, Union\nfrom cryodrgn import fft\nfrom cryodrgn.source import MRCFileSource\nfrom cryodrgn.commands_utils.plot_fsc import create_fsc_plot\nfrom cryodrgn.masking import spherical_window_mask, cosine_dilation_mask\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    \"\"\"The command-line arguments available for use with `cryodrgn_utils fsc`.\"\"\"\n    parser.add_argument(\"volumes\", nargs=2, help=\"the two .mrc volume files to compare\")\n\n    parser.add_argument(\n        \"--ref-volume\",\n        type=os.path.abspath,\n        help=\"if given, create a cryoSPARC-style FSC plot instead using this .mrc \"\n        \"volume as the reference to produce masks\",\n    )\n    parser.add_argument(\n        \"--mask\",\n        type=os.path.abspath,\n        help=\"if given, apply the mask in this file before calculating half-map FSCs, \"\n        \"or use it for the correction step if calculating phase-randomized FSCs\",\n    )\n    parser.add_argument(\n        \"--corrected\",\n        type=float,\n        help=\"use cryoSPARC-style high resolution phase randomization beyond this \"\n        \"resolution (in angstroms) to correct for possible effects of tight masking\",\n    )\n    parser.add_argument(\n        \"--plot\",\n        \"-p\",\n        type=os.path.abspath,\n        nargs=\"?\",\n        const=True,\n        default=None,\n        help=\"also plot the FSC curve; optionally supply a .png file name instead of \"\n        \"generating one automatically\",\n    )\n    parser.add_argument(\n        \"--Apix\",\n        type=float,\n        help=\"Ang/pixels to use when printing the resolutions at thresholds to \"\n        \"override those found in the volumes, or replace them if missing in volumes\",\n    )\n    parser.add_argument(\n        \"--outtxt\",\n        \"-o\",\n        type=os.path.abspath,\n        help=(\n            \"if given, a file to save the FSC values, \"\n            \"with each space-delimited row as <resolution> <fsc_val>; \"\n            \"otherwise print these to screen\"\n        ),\n    )\n\n\ndef get_fftn_center_dists(box_size: int) -> np.array:\n    \"\"\"Get distances from the center (and hence the resolution) for FFT co-ordinates.\"\"\"\n\n    x = np.arange(-box_size // 2, box_size // 2)\n    x2, x1, x0 = np.meshgrid(x, x, x, indexing=\"ij\")\n    coords = np.stack((x0, x1, x2), -1)\n    dists = (coords**2).sum(-1) ** 0.5\n    assert dists[box_size // 2, box_size // 2, box_size // 2] == 0.0\n\n    return dists\n\n\ndef calculate_fsc(\n    v1: Union[np.ndarray, torch.Tensor], v2: Union[np.ndarray, torch.Tensor]\n) -> float:\n    \"\"\"Calculate the Fourier Shell Correlation between two complex vectors.\"\"\"\n    var = (np.vdot(v1, v1) * np.vdot(v2, v2)) ** 0.5\n\n    if var:\n        v1xv2 = np.vdot(v1, v2)\n        fsc = np.nan if np.isnan(v1xv2) else float((v1xv2 / var).real)\n    else:\n        fsc = 1.0\n\n    return fsc\n\n\ndef get_fsc_curve(\n    vol1: torch.Tensor,\n    vol2: torch.Tensor,\n    initial_mask: Optional[torch.Tensor] = None,\n    out_file: Optional[str] = None,\n) -> pd.DataFrame:\n    \"\"\"Calculate the FSCs between two volumes across all available resolutions.\"\"\"\n\n    # Apply the given mask before applying the Fourier transform\n    maskvol1 = vol1 * initial_mask if initial_mask is not None else vol1.clone()\n    maskvol2 = vol2 * initial_mask if initial_mask is not None else vol2.clone()\n    box_size = vol1.shape[0]\n    dists = get_fftn_center_dists(box_size)\n    maskvol1 = fft.fftn_center(maskvol1)\n    maskvol2 = fft.fftn_center(maskvol2)\n\n    prev_mask = np.zeros((box_size, box_size, box_size), dtype=bool)\n    fsc = [1.0]\n    for i in range(1, box_size // 2):\n        mask = dists < i\n        shell = np.where(mask & np.logical_not(prev_mask))\n        fsc.append(calculate_fsc(maskvol1[shell], maskvol2[shell]))\n        prev_mask = mask\n\n    fsc_vals = pd.DataFrame(\n        dict(pixres=np.arange(box_size // 2) / box_size, fsc=fsc), dtype=float\n    )\n    if out_file is not None:\n        logger.info(f\"Saving FSC values to {out_file}\")\n        fsc_vals.to_csv(out_file, sep=\" \", header=True, index=False)\n\n    return fsc_vals\n\n\ndef get_fsc_thresholds(\n    fsc_vals: pd.DataFrame, apix: float, verbose: bool = True\n) -> tuple[float, float]:\n    \"\"\"Retrieve the max resolutions at which an FSC curve is above 0.5 and 0.143.\"\"\"\n\n    if ((fsc_vals.pixres > 0) & (fsc_vals.fsc >= 0.5)).any():\n        res_05 = fsc_vals.pixres[fsc_vals.fsc >= 0.5].max()\n        if verbose:\n            logger.info(\"res @ FSC=0.5: {:.4g} ang\".format((1 / res_05) * apix))\n    else:\n        res_05 = None\n        if verbose:\n            logger.warning(\"res @ FSC=0.5: N/A\")\n\n    if ((fsc_vals.pixres > 0) & (fsc_vals.fsc >= 0.143)).any():\n        res_143 = fsc_vals.pixres[fsc_vals.fsc >= 0.143].max()\n        if verbose:\n            logger.info(\"res @ FSC=0.143: {:.4g} ang\".format((1 / res_143) * apix))\n    else:\n        res_143 = None\n        if verbose:\n            logger.warning(\"res @ FSC=0.143: N/A\")\n\n    return res_05, res_143\n\n\ndef randomize_phase(cval: complex) -> complex:\n    \"\"\"Create a new complex value with the same amplitude but scrambled phase.\"\"\"\n    amp = (cval.real**2.0 + cval.imag**2.0) ** 0.5\n    angrand = np.random.random() * 2 * np.pi\n\n    return complex(amp * np.cos(angrand), amp * np.sin(angrand))\n\n\ndef correct_fsc(\n    fsc_vals: pd.DataFrame,\n    vol1: torch.Tensor,\n    vol2: torch.Tensor,\n    randomization_threshold: float,\n    initial_mask: Optional[torch.Tensor] = None,\n) -> pd.DataFrame:\n    \"\"\"Apply phase-randomization null correction to given FSC volumes past a resolution.\n\n    This function implements cryoSPARC-style correction to an FSC curve to account for\n    the boost in FSCs that can be attributed to a mask that is too sharp or too tightly\n    fits the volumes and thus introduces an artificial source of correlation.\n\n    \"\"\"\n    box_size = vol1.shape[0]\n    if fsc_vals.shape[0] != (box_size // 2):\n        raise ValueError(\n            f\"Given FSC values must have (D // 2) + 1 = {(box_size // 2) + 1} entries, \"\n            f\"instead have {fsc_vals.shape[0]}!\"\n        )\n\n    # Randomize phases in the raw half-maps beyond the given threshold\n    dists = get_fftn_center_dists(box_size)\n    fftvol1 = fft.fftn_center(vol1)\n    fftvol2 = fft.fftn_center(vol2)\n    phase_res = int(randomization_threshold * box_size)\n    rand_shell = np.where(dists >= phase_res)\n    fftvol1[rand_shell] = fftvol1[rand_shell].apply_(randomize_phase)\n    fftvol2[rand_shell] = fftvol2[rand_shell].apply_(randomize_phase)\n    fftvol1 = fft.ifftn_center(fftvol1)\n    fftvol2 = fft.ifftn_center(fftvol2)\n\n    # Apply the given masks then go back into Fourier space\n    maskvol1 = fftvol1 * initial_mask if initial_mask is not None else fftvol1.clone()\n    maskvol2 = fftvol2 * initial_mask if initial_mask is not None else fftvol2.clone()\n    maskvol1 = fft.fftn_center(maskvol1)\n    maskvol2 = fft.fftn_center(maskvol2)\n\n    # re-calculate the FSCs past the resolution using the phase-randomized volumes\n    prev_mask = np.zeros((box_size, box_size, box_size), dtype=bool)\n    fsc = fsc_vals.fsc.tolist()\n    for i in range(1, box_size // 2):\n        mask = dists < i\n        shell = np.where(mask & np.logical_not(prev_mask))\n\n        if i > phase_res:\n            p = calculate_fsc(maskvol1[shell], maskvol2[shell])\n\n            # normalize the original FSC value using the phase-randomized value\n            if p == 1.0:\n                fsc[i] = 0.0\n            elif not np.isnan(p):\n                fsc[i] = np.clip((fsc[i] - p) / (1 - p), 0, 1.0)\n\n        prev_mask = mask\n\n    return pd.DataFrame(\n        dict(pixres=np.arange(box_size // 2) / box_size, fsc=fsc), dtype=float\n    )\n\n\ndef calculate_cryosparc_fscs(\n    full_vol: torch.Tensor,\n    half_vol1: torch.Tensor,\n    half_vol2: torch.Tensor,\n    sphere_mask: Optional[Union[np.ndarray, torch.Tensor]] = None,\n    loose_mask: tuple[int, int] = (25, 15),\n    tight_mask: Union[tuple[int, int], np.ndarray] = (6, 6),\n    apix: float = 1.0,\n    out_file: Optional[str] = None,\n    plot_file: Optional[str] = None,\n) -> pd.DataFrame:\n    \"\"\"Calculating cryoSPARC-style FSC curves with phase randomization correction.\"\"\"\n    if sphere_mask is None:\n        sphere_mask = spherical_window_mask(D=full_vol.shape[0])\n\n    # Create the masks we will use\n    masks = {\n        \"No Mask\": None,\n        \"Spherical\": sphere_mask,\n        \"Loose\": cosine_dilation_mask(\n            full_vol, dilation=loose_mask[0], edge_dist=loose_mask[1], apix=apix\n        ),\n    }\n    if isinstance(tight_mask, tuple):\n        masks[\"Tight\"] = cosine_dilation_mask(\n            full_vol, dilation=tight_mask[0], edge_dist=tight_mask[1], apix=apix\n        )\n    elif isinstance(tight_mask, (np.ndarray, torch.Tensor)):\n        masks[\"Tight\"] = tight_mask\n    else:\n        raise TypeError(\n            f\"`tight_mask` must be an array or a tuple giving dilation and cosine edge \"\n            f\"size in pixels, instead given {type(tight_mask).__name__}!\"\n        )\n\n    # get the FSC curves for each mask, and then get the resolution thresholds at which\n    # the FSC curves pass 0.5 and 0.143\n    fsc_vals = {\n        mask_lbl: get_fsc_curve(half_vol1, half_vol2, initial_mask=mask)\n        for mask_lbl, mask in masks.items()\n    }\n    fsc_thresh = {\n        mask_lbl: get_fsc_thresholds(fsc_df, apix, verbose=False)[1]\n        for mask_lbl, fsc_df in fsc_vals.items()\n    }\n\n    # Use the cryoSPARC method to get a corrected FSC curve by subtracting null\n    # background FSC values calculated using randomized phases\n    if fsc_thresh[\"Tight\"] is not None:\n        if fsc_thresh[\"Tight\"] == fsc_vals[\"Tight\"].pixres.values[-1]:\n            rand_thresh = 0.5 * fsc_thresh[\"No Mask\"]\n        else:\n            rand_thresh = 0.75 * fsc_thresh[\"Tight\"]\n\n        fsc_vals[\"Corrected\"] = correct_fsc(\n            fsc_vals[\"Tight\"],\n            half_vol1,\n            half_vol2,\n            randomization_threshold=rand_thresh,\n            initial_mask=masks[\"Tight\"],\n        )\n        fsc_thresh[\"Corrected\"] = get_fsc_thresholds(\n            fsc_vals[\"Corrected\"], apix, verbose=False\n        )[1]\n    else:\n        fsc_vals[\"Corrected\"] = fsc_vals[\"Tight\"]\n        fsc_thresh[\"Corrected\"] = fsc_thresh[\"Tight\"]\n\n    # Report corrected FSCs by printing FSC=0.5 and FSC=0.143 threshold values to screen\n    get_fsc_thresholds(fsc_vals[\"Corrected\"], apix)\n\n    if plot_file is not None:\n        fsc_angs = {\n            mask_lbl: ((1 / fsc_val) * apix) if fsc_val is not None else None\n            for mask_lbl, fsc_val in fsc_thresh.items()\n        }\n        fsc_plot_vals = {\n            f\"{mask_lbl}  ({fsc_angs[mask_lbl]:.2f}Å)\": fsc_df\n            for mask_lbl, fsc_df in fsc_vals.items()\n            if fsc_angs[mask_lbl] is not None\n        }\n        create_fsc_plot(fsc_vals=fsc_plot_vals, outfile=plot_file, apix=apix)\n\n    pixres_index = {tuple(vals.pixres.values) for vals in fsc_vals.values()}\n    assert len(pixres_index) == 1\n    pixres_index = tuple(pixres_index)[0]\n\n    fsc_vals = pd.DataFrame(\n        {k: vals.fsc.values for k, vals in fsc_vals.items()}, index=list(pixres_index)\n    )\n    fsc_vals.index.name = \"pixres\"\n\n    if out_file is not None:\n        fsc_vals.reset_index(inplace=True, drop=False)\n        logger.info(f\"Saving FSC values to {out_file}\")\n        fsc_vals.columns = fsc_vals.columns.str.replace(\" \", \"\")\n        fsc_vals.round(6).to_csv(out_file, sep=\" \", header=True, index=False)\n\n    return fsc_vals\n\n\ndef main(args: argparse.Namespace) -> None:\n    \"\"\"Calculate FSC curves based on command-line arguments (see `add_args()` above).\"\"\"\n\n    volumes = [MRCFileSource(vol_file) for vol_file in args.volumes]\n    mask = MRCFileSource(args.mask).images() if args.mask is not None else None\n\n    if args.Apix:\n        apix = args.Apix\n    else:\n        vol_apixs = {vol.apix for vol in volumes if vol.apix is not None}\n\n        if len(vol_apixs) == 0:\n            apix = 1.0\n        elif len(vol_apixs) == 1:\n            apix = tuple(vol_apixs)[0]\n        else:\n            raise ValueError(\n                f\"These volumes have different A/px values: {vol_apixs}\"\n                f\"\\nUse `--Apix` to supply your own A/px value to override this!\"\n            )\n\n    if args.plot:\n        if isinstance(args.plot, bool):\n            if args.outtxt:\n                plot_file = \"\".join([os.path.splitext(args.outtxt)[0], \".png\"])\n            else:\n                plot_file = \"fsc-plot.png\"\n        else:\n            plot_file = str(args.plot)\n    else:\n        plot_file = None\n\n    logger.info(\n        f\"Calculating FSCs between `{args.volumes[0]}` and `{args.volumes[1]}`...\"\n    )\n    if args.ref_volume is None:\n        fsc_vals = get_fsc_curve(\n            volumes[0].images(),\n            volumes[1].images(),\n            mask,\n            out_file=args.outtxt,\n        )\n        _ = get_fsc_thresholds(fsc_vals, apix)\n\n        if args.corrected is not None:\n            if args.corrected >= 1:\n                args.corrected = (args.corrected / apix) ** -1\n\n            fsc_vals = correct_fsc(\n                fsc_vals, volumes[0].images(), volumes[1].images(), args.corrected, mask\n            )\n        if args.plot:\n            create_fsc_plot(fsc_vals=fsc_vals, outfile=plot_file, apix=apix)\n\n    else:\n        logger.info(\n            f\"Using `{args.ref_volume}` as the reference volume for creating masks...\"\n        )\n        if args.corrected is not None:\n            raise ValueError(\n                \"Cannot provide your own phase randomization threshold as this will \"\n                \"be computed for you when using a `--ref-volume`!\"\n            )\n\n        ref_volume = MRCFileSource(args.ref_volume)\n        if mask is None:\n            mask = (6, 6)\n\n        fsc_vals = calculate_cryosparc_fscs(\n            ref_volume.images(),\n            volumes[0].images(),\n            volumes[1].images(),\n            tight_mask=mask,\n            apix=apix,\n            out_file=args.outtxt,\n            plot_file=plot_file,\n        )\n\n    # If we didn't save the FSC values to file, print them to screen instead\n    if not args.outtxt:\n        show_indx = \"pixres\" not in fsc_vals.columns\n        if show_indx:\n            fsc_vals.index = np.round(fsc_vals.index, 3)\n\n        fsc_str = fsc_vals.round(4).to_csv(sep=\"\\t\", index=show_indx, header=True)\n        logger.info(f\"\\n{fsc_str}\")\n"
  },
  {
    "path": "cryodrgn/commands_utils/gen_mask.py",
    "content": "\"\"\"Creating masking filters for 3D volumes using threshold dilation with a cosine edge.\n\nExample usage\n-------------\n$ cryodrgn_utils gen_mask volume16.mrc mask16.mrc\n$ cryodrgn_utils gen_mask volume16.mrc mask16.mrc -p slices.png\n$ cryodrgn_utils gen_mask volume16.mrc mask16.mrc --dist 15\n\n\"\"\"\nimport os\nimport argparse\nimport logging\nimport numpy as np\nimport torch\nfrom cryodrgn.masking import cosine_dilation_mask\nfrom cryodrgn.mrcfile import write_mrc, parse_mrc\nfrom cryodrgn.commands.analyze_landscape import view_slices\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\n        \"input\", type=os.path.abspath, help=\"Input .mrc file for volume to be masked\"\n    )\n    parser.add_argument(\n        \"output\", type=os.path.abspath, help=\"Output .mrc file for generated mask\"\n    )\n\n    parser.add_argument(\n        \"--threshold\",\n        type=float,\n        help=\"Density value to use as the initial threshold for masking \"\n        \"(default: half of max density value)\",\n    )\n    parser.add_argument(\n        \"--dilate\",\n        type=int,\n        default=25,\n        help=\"Dilate initial mask by this amount (default: %(default)s angstroms)\",\n    )\n    parser.add_argument(\n        \"--dist\",\n        type=int,\n        default=15,\n        help=\"Width of cosine edge (default: %(default)s angstroms)\",\n    )\n    parser.add_argument(\n        \"--Apix\",\n        type=float,\n        help=\"Use this A/px value instead of inferring from the input header\",\n    )\n    parser.add_argument(\n        \"--png-output\",\n        \"-p\",\n        type=os.path.abspath,\n        help=\"Output .png file for slice plots\",\n    )\n\n\ndef main(args: argparse.Namespace) -> None:\n    vol, header = parse_mrc(args.input)\n    vol = torch.Tensor(vol)\n    apix = args.Apix or header.apix\n\n    mask = cosine_dilation_mask(\n        vol,\n        threshold=args.threshold,\n        dilation=args.dilate,\n        edge_dist=args.dist,\n        apix=apix,\n    )\n    header.apix = apix\n    write_mrc(args.output, mask.astype(np.float32), header=header)\n\n    if args.png_output:\n        view_slices(mask, out_png=args.png_output)\n"
  },
  {
    "path": "cryodrgn/commands_utils/invert_contrast.py",
    "content": "\"\"\"Invert the contrast of an .mrc file\n\nExample usage\n-------------\n# Writes to vol_000_inverted.mrc\n$ cryodrgn_utils invert_contrast vol_000.mrc\n\n# Manually specify an output file\n$ cryodrgn_utils invert_contrast vol_000.mrc -o outputs/vol-inv.mrc\n\n\"\"\"\nimport os\nimport argparse\nimport logging\nfrom cryodrgn.mrcfile import parse_mrc, write_mrc\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"input\", help=\"Input volume (.mrc)\")\n    parser.add_argument(\n        \"--outmrc\", \"-o\", type=os.path.abspath, help=\"Output volume (.mrc)\"\n    )\n\n\ndef main(args: argparse.Namespace) -> None:\n    if not args.input.endswith(\".mrc\"):\n        raise ValueError(f\"Input volume {args.input} is not a .mrc file!\")\n    outmrc = args.outmrc or args.input.replace(\".mrc\", \"_inverted.mrc\")\n    if os.path.dirname(outmrc):\n        os.makedirs(os.path.dirname(outmrc), exist_ok=True)\n    if not outmrc.endswith(\".mrc\"):\n        raise ValueError(f\"Output volume {outmrc} is not a .mrc file!\")\n\n    vol, header = parse_mrc(args.input)\n    write_mrc(outmrc, -vol, header=header)\n    logger.info(f\"Wrote {outmrc}\")\n"
  },
  {
    "path": "cryodrgn/commands_utils/make_movies.py",
    "content": "\"\"\"Make MP4 movies of .mrc volumes produced by cryodrgn analyze* commands.\n\nYou must install ChimeraX under the alias `chimerax` before running this command, see:\nhttps://www.cgl.ucsf.edu/chimerax/download.html\n\nExample usage\n-------------\n# Latent k-means and PCA movies\n$ cryodrgn_utils make_movies spr_runs/07/out 19 latent --iso=31 --camera=\"-0.03377,-0.97371,0.22528,545.75,0.89245,-0.13085,-0.43175,87.21,0.44988,0.18647,0.87341,1039\"\n\n# Volume PCA movies\n$ cryodrgn_utils make_movies spr_runs/07/out 19 volume --name=front --iso=210 --camera=\"0.12868,-0.9576,0.25778,95.4,-0.85972,-0.23728,-0.45231,15.356,0.4943,-0.16341,-0.8538,-33.755\"\n\n\"\"\"\nimport argparse\nimport os\nfrom datetime import datetime as dt\nimport logging\nimport subprocess\nfrom pathlib import Path\n\nlogger = logging.getLogger(__name__)\n\n\ndef generate_movie_prologue(width: int, height: int) -> list[str]:\n    return [\n        \"set bgColor white\",\n        \"graphics silhouettes true\",\n        f\"windowsize {width} {height}\",\n    ]\n\n\ndef generate_movie_epilogue(\n    cam_matrix, iso_threshold, num_vols, directory, name, all_cornfl, framerate\n):\n\n    epilogue = list()\n    if all_cornfl:\n        epilogue = [\"vol all color cornfl\"]\n\n    epilogue += [f\"view matrix camera {cam_matrix}\"]\n\n    if iso_threshold:\n        epilogue += [f\"vol all level {iso_threshold}\"]\n\n    epilogue += [\n        \"surface dust all size 10\",\n        \"lighting soft\",\n        \"mov record\",\n        \"mseries all pause 1 step 1\",\n        f\"wait {num_vols}\",\n        f\"mov encode {directory}/{name}.mp4 framerate {framerate}\",\n        \"exit\",\n    ]\n\n    return epilogue\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    \"\"\"The command-line arguments for use with `cryodrgn_utils make_movies`.\"\"\"\n\n    parser.add_argument(\n        \"workdir\", type=os.path.abspath, help=\"Directory with cryoDRGN results\"\n    )\n    parser.add_argument(\n        \"epoch\",\n        type=str,\n        help=\"Epoch number N to analyze \"\n        \"(1-based indexing, corresponding to z.N.pkl, weights.N.pkl)\",\n    )\n    parser.add_argument(\n        \"type\",\n        type=str,\n        help=\"Analysis type to generate movies for ('latent' or 'volume')\",\n    )\n    parser.add_argument(\n        \"--camera\",\n        required=True,\n        type=str,\n        help=\"Camera matrix string for the movies\",\n    )\n    parser.add_argument(\n        \"--iso\",\n        type=str,\n        help=\"Isosurface threshold for the movies (default: ChimeraX default level)\",\n    )\n    parser.add_argument(\n        \"--frame\",\n        type=int,\n        help=\"Frame rate (fps) for the movies (default: 3)\",\n    )\n    parser.add_argument(\n        \"--name\",\n        type=str,\n        help=\"Video name (default: 'movie')\",\n    )\n    parser.add_argument(\n        \"--width\",\n        type=int,\n        help=\"Video width in pixels (default: 600)\",\n    )\n    parser.add_argument(\n        \"--height\",\n        type=int,\n        help=\"Video height in pixels (default: 800)\",\n    )\n    parser.add_argument(\n        \"--analysis-dir\",\n        type=os.path.abspath,\n        help=\"Latent space analysis directory (default: [workdir]/analyze.[epoch])\",\n    )\n    parser.add_argument(\n        \"--landscape-dir\",\n        type=os.path.abspath,\n        help=\"Landscape analysis directory (default: [workdir]/landscape.[epoch])\",\n    )\n\n\ndef check_chimerax_installation() -> bool:\n    \"\"\"Checks if ChimeraX is installed.\"\"\"\n\n    command = \"chimerax\"\n    try:\n        subprocess.run(\n            [command, \"--version\"],\n            check=True,\n            stdout=subprocess.PIPE,\n            stderr=subprocess.PIPE,\n        )\n        logger.info(f\"{command} is installed.\")\n        return True\n    except FileNotFoundError:\n        logger.info(f\"{command} is not installed, aborting.\")\n        return False\n    except subprocess.CalledProcessError:\n        logger.info(\n            f\"{command} is installed, but there was an issue executing it. Aborting.\"\n        )\n        return False\n\n\ndef find_subdirs(directory: str, keyword: str) -> list[Path]:\n    directory_path = Path(directory)\n    subdirs = [\n        p for p in directory_path.iterdir() if p.is_dir() and p.name.startswith(keyword)\n    ]\n\n    values = [p.name.split(keyword)[-1] for p in subdirs]\n    logger.info(f\"{len(subdirs)} {keyword} directories were found: {', '.join(values)}\")\n\n    return subdirs\n\n\ndef get_vols(directory: Path, postfix_regex: str = \"\") -> list[str]:\n    \"\"\"Postfix regex string enables us to find the state_m_mean.mrc volumes\"\"\"\n    vol_files = sorted(directory.glob(f\"*{postfix_regex}.mrc\"))\n    logger.info(f\"{len(vol_files)} {postfix_regex} volumes were found in {directory}\")\n    return [f\"open {vol_file}\" for vol_file in vol_files]\n\n\ndef record_movie(\n    dir_list: list[Path],\n    iso: str,\n    cam_matrix: str,\n    name: str,\n    prologue: list[str],\n    frame_rate: int,\n    all_cornfl: bool = False,\n    vol_postfix_regex: str = \"\",\n):\n    \"\"\"Movie recording subroutine\"\"\"\n\n    for directory in dir_list:\n\n        vols = get_vols(directory, vol_postfix_regex)\n\n        epilogue = generate_movie_epilogue(\n            cam_matrix, iso, len(vols), directory, name, all_cornfl, frame_rate\n        )\n\n        movie_commands = prologue + vols + epilogue\n        movie_script = \"\\n\".join(movie_commands)\n\n        script_path = f\"{directory}/temp.cxc\"\n\n        with open(script_path, \"w\") as file:\n            file.write(movie_script)\n\n        logger.info(\"Running chimerax subprocess for movie making.\")\n        subprocess.run(\n            [\"chimerax\", \"--offscreen\", script_path],\n            check=True,\n            stdout=subprocess.PIPE,\n            stderr=subprocess.PIPE,\n        )\n        logger.info(f\"Movie saved in {directory}/{name}.mp4\")\n        os.remove(script_path)\n\n\ndef latent_movies(\n    analysis_dir: str,\n    iso: str,\n    cam_matrix: str,\n    name: str,\n    width: int,\n    height: int,\n    frame_rate: int,\n):\n    \"\"\"Record the movies for latent space analysis\"\"\"\n\n    prologue = generate_movie_prologue(width, height)\n\n    # 1) kmeans movies\n    kmeans_dirs = find_subdirs(analysis_dir, \"kmeans\")\n    record_movie(kmeans_dirs, iso, cam_matrix, name, prologue, frame_rate, False)\n\n    # 2) pc movies\n    pc_dirs = find_subdirs(analysis_dir, \"pc\")\n    record_movie(pc_dirs, iso, cam_matrix, name, prologue, frame_rate, True)\n\n\ndef landscape_movies(\n    landscape_dir: str,\n    iso: str,\n    cam_matrix: str,\n    name: str,\n    width: int,\n    height: int,\n    frame_rate: int,\n):\n    \"\"\"Record the movies for volume space landscape analysis\"\"\"\n\n    prologue = generate_movie_prologue(width, height)\n\n    # 1) clustering movies\n    clustering_dirs = find_subdirs(f\"{landscape_dir}\", \"clustering\")\n    record_movie(\n        clustering_dirs,\n        iso,\n        cam_matrix,\n        name,\n        prologue,\n        frame_rate,\n        False,\n        vol_postfix_regex=\"mean\",\n    )\n\n    # 2) pc movies\n    vol_pc_dirs = find_subdirs(f\"{landscape_dir}/vol_pcs\", \"pc\")\n    record_movie(vol_pc_dirs, iso, cam_matrix, name, prologue, frame_rate, True)\n\n\ndef main(args: argparse.Namespace) -> None:\n    t1 = dt.now()\n    logger.info(args)\n\n    # parsing args\n    E = args.epoch\n    workdir = args.workdir\n    analysis_type = args.type\n    cam_matrix = args.camera\n    iso = args.iso\n    width = 600 if args.width is None else args.width\n    name = \"movie\" if args.name is None else args.name\n    height = 800 if args.height is None else args.height\n    frame_rate = 3 if args.frame is None else args.frame\n\n    # checking chimerax\n    if not check_chimerax_installation():\n        return\n\n    if analysis_type != \"latent\" and analysis_type != \"volume\":\n        logger.info(\"Analysis type unrecognized, aborting.\")\n        return\n\n    analysis_dir = (\n        f\"{workdir}/analyze.{E}\" if args.analysis_dir is None else args.analysis_dir\n    )\n    landscape_dir = (\n        f\"{workdir}/landscape.{E}\" if args.landscape_dir is None else args.landscape_dir\n    )\n\n    if analysis_type == \"latent\":\n        logger.info(f\"Working in {analysis_dir}\")\n        latent_movies(analysis_dir, iso, cam_matrix, name, width, height, frame_rate)\n    else:\n        logger.info(f\"Working in {landscape_dir}\")\n        landscape_movies(\n            landscape_dir, iso, cam_matrix, name, width, height, frame_rate\n        )\n\n    td = dt.now() - t1\n    logger.info(f\"Finished in {td}\")\n"
  },
  {
    "path": "cryodrgn/commands_utils/parse_relion.py",
    "content": "\"\"\"Parse .star files generated by RELION v5 into 2D particle coordinates.\n\nExample usage\n-------------\ncryodrgn_utils parse_relion -t tomograms.star -p particles.star --tilt-dim 5760 4092\n\n\"\"\"\nimport argparse\nimport numpy as np\nimport pandas as pd\nimport starfile\nfrom scipy.spatial.transform import Rotation as R\nfrom ast import literal_eval\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\n        \"-t\", \"--tomograms\", required=True, help=\"Path to tomograms.star file.\"\n    )\n    parser.add_argument(\n        \"-p\", \"--particles\", required=True, help=\"Path to main particles.star file.\"\n    )\n    parser.add_argument(\n        \"--tilt-dim\",\n        nargs=2,\n        type=int,\n        required=True,\n        help=\"Tilt image dimensions in pixels, e.g. --tilt-dim 5760 4092\",\n    )\n    parser.add_argument(\n        \"-o\",\n        \"--output\",\n        default=\"particles_2d.star\",\n        help=\"Output name for expanded 2D star file (default: %(default)s)\",\n    )\n\n\nclass Tomogram:\n    \"\"\"One tilt-series' geometry & defocus data.\n\n    Precomputes a 4x4 transform (rotation + translation) that maps tomogram coordinates\n    to each 2D tilt image.\n    \"\"\"\n\n    def __init__(\n        self,\n        tilt_image_dims,\n        pixel_size,\n        defocus_u_array,\n        defocus_v_array,\n        defocus_angle_array,\n        x_tilts,\n        y_tilts,\n        z_rots,\n        x_shifts,\n        y_shifts,\n        hand,\n    ):\n        self.tilt_image_dims = tilt_image_dims\n        self.pixel_size = pixel_size\n        self.defocus_u_array = defocus_u_array\n        self.defocus_v_array = defocus_v_array\n        self.defocus_angle_array = defocus_angle_array\n        self.x_tilts, self.y_tilts = x_tilts, y_tilts\n        self.z_rots = z_rots\n        self.x_shifts, self.y_shifts = x_shifts, y_shifts\n        self.hand = hand\n\n        self.n_tilts = len(self.x_tilts)\n        self.projection_matrices = {}\n        self._build_projection_matrices()\n\n    def _translation_matrix(self, shift_3d):\n        mat = np.eye(4)\n        mat[:3, 3] = shift_3d\n\n        return mat\n\n    def _rotation_matrix(self, axis: list[float], angle_deg: float) -> np.ndarray:\n        \"\"\"Build a 4x4 rotation about 'axis' by 'angle_deg' degrees.\"\"\"\n\n        rot = R.from_rotvec(np.deg2rad(angle_deg) * np.array(axis))\n        mat = np.eye(4)\n        mat[:3, :3] = rot.as_matrix()\n\n        return mat\n\n    def _build_projection_matrices(self):\n\n        specimen_center = np.array([0, 0, 0])\n\n        for i in range(self.n_tilts):\n            s0 = self._translation_matrix(-specimen_center)\n            r0 = self._rotation_matrix([1, 0, 0], self.x_tilts[i])\n            r1 = self._rotation_matrix([0, 1, 0], self.y_tilts[i])\n            r2 = self._rotation_matrix([0, 0, 1], self.z_rots[i])\n\n            shift_in_pix = np.array(\n                [\n                    self.x_shifts[i] / self.pixel_size,\n                    self.y_shifts[i] / self.pixel_size,\n                    0.0,\n                ]\n            )\n            s1 = self._translation_matrix(shift_in_pix)\n\n            tilt_img_center = np.array(\n                [self.tilt_image_dims[0] / 2.0, self.tilt_image_dims[1] / 2.0, 0.0]\n            )\n            s2 = self._translation_matrix(tilt_img_center)\n\n            # M = s2 @ s1 @ r2 @ r1 @ r0 @ s0\n\n            Rzyx = (\n                R.from_matrix(r2[:3, :3])\n                * R.from_matrix(r1[:3, :3])\n                * R.from_matrix(r0[:3, :3])\n            )\n            R_inv = np.eye(4)\n            R_inv[:3, :3] = Rzyx.inv().as_matrix()\n\n            M = s2 @ s1 @ R_inv @ s0\n\n            # if self.hand == -1:\n            #     flip_z_4x4 = np.eye(4, dtype=np.float32)\n            #     flip_z_4x4[2, 2] = -1\n            #     M = flip_z_4x4 @ M\n\n            self.projection_matrices[i] = M\n\n    def project_point(self, point_3d, i_tilt):\n        \"\"\"Project a 3D coordinate in tomogram voxels to 2D tilt coordinates.\n\n        Args:\n            point_3d: 3D coordinate in tomogram voxels\n            i_tilt: index of 4x4 projection matrix to use to transform the 3D point\n\n        \"\"\"\n        pt_pix = point_3d / self.pixel_size\n        pt_homog = np.append(pt_pix, 1.0)\n        M = self.projection_matrices[i_tilt]\n\n        return (M @ pt_homog)[:2]\n\n    def calculate_local_defocus_uv(self, i_tilt, point_3d):\n\n        Rx = R.from_euler(\"x\", self.x_tilts[i_tilt], degrees=True)\n        Ry = R.from_euler(\"y\", self.y_tilts[i_tilt], degrees=True)\n        Rz = R.from_euler(\"z\", self.z_rots[i_tilt], degrees=True)\n        Rzyx = (Rz * Ry * Rx).as_matrix()\n\n        proj_mat = np.eye(4)\n        proj_mat[:3, :3] = Rzyx\n\n        proj_mat[0, 3] = self.x_shifts[i_tilt]\n        proj_mat[1, 3] = self.y_shifts[i_tilt]\n\n        coords_ang = point_3d\n        proj_pos = proj_mat @ np.append(coords_ang, 1.0)\n        proj_centre = proj_mat @ np.array([0.0, 0.0, 0.0, 1.0])\n\n        depth_offset = (proj_pos[2] - proj_centre[2]) * self.hand\n\n        loc_u = self.defocus_u_array[i_tilt] + depth_offset\n        loc_v = self.defocus_v_array[i_tilt] + depth_offset\n        loc_angle = self.defocus_angle_array[i_tilt]\n\n        return loc_u, loc_v, loc_angle\n\n    def expand_particle_to_2drows(\n        self,\n        point_3d,\n        original_image_name,\n        tilt_series_df,\n        group_name,\n        base_orientation_zyz=None,\n    ):\n\n        coords_2d = []\n        defocusU_list = []\n        defocusV_list = []\n        defocusAngle_list = []\n        final_zyz_list = []\n\n        for i in range(self.n_tilts):\n            coords_2d.append(self.project_point(point_3d, i))\n            lu, lv, la = self.calculate_local_defocus_uv(i, point_3d)\n            defocusU_list.append(lu)\n            defocusV_list.append(lv)\n            defocusAngle_list.append(la)\n\n            if base_orientation_zyz is not None:\n                tilt_rot_3x3 = self.projection_matrices[i][:3, :3]\n                R_final = R.from_matrix(base_orientation_zyz.as_matrix() @ tilt_rot_3x3)\n                a, b, c = R_final.as_euler(\"ZYZ\", degrees=True)\n                final_zyz_list.append([a, b, c])\n\n        coords_2d = np.array(coords_2d)\n        final_zyz_list = np.array(final_zyz_list)\n\n        # CTF scale factor from tilt_series_df or estimate from tilt angles\n        if \"rlnCtfScalefactor\" in tilt_series_df.columns:\n            ctf_scale = tilt_series_df[\"rlnCtfScalefactor\"].to_numpy()\n        else:\n            ctf_scale = np.cos(np.deg2rad(tilt_series_df[\"rlnTomoYTilt\"].to_numpy()))\n\n        # Make 2D dataframe\n        n_tilts = self.n_tilts\n        image_names_2d = [f\"{i+1:06d}@{original_image_name}\" for i in range(n_tilts)]\n\n        df_2d = pd.DataFrame(\n            {\n                \"rlnMagnification\": 10000.0,  # placeholder\n                \"rlnDefocusU\": defocusU_list,\n                \"rlnDefocusV\": defocusV_list,\n                \"rlnDefocusAngle\": defocusAngle_list,\n                \"rlnImageName\": image_names_2d,\n                \"rlnMicrographName\": tilt_series_df[\"rlnMicrographName\"].values,\n                \"rlnCoordinateX\": coords_2d[:, 0],\n                \"rlnCoordinateY\": coords_2d[:, 1],\n                \"rlnCtfBfactor\": 0.0,  # placeholder - possibly remove\n                \"rlnCtfScalefactor\": ctf_scale,\n                \"rlnGroupName\": group_name,\n                \"rlnTiltName\": tilt_series_df[\"rlnMicrographName\"].values,\n                \"rlnTomoYTilt\": tilt_series_df[\"rlnTomoYTilt\"].values,\n                \"rlnMicrographPreExposure\": tilt_series_df[\n                    \"rlnMicrographPreExposure\"\n                ].values,\n            }\n        )\n\n        if base_orientation_zyz is not None and len(final_zyz_list) > 0:\n            df_2d[\"rlnAngleRot\"] = final_zyz_list[:, 0]\n            df_2d[\"rlnAngleTilt\"] = final_zyz_list[:, 1]\n            df_2d[\"rlnAnglePsi\"] = final_zyz_list[:, 2]\n        else:\n            df_2d[\"rlnAngleRot\"] = 0.0\n            df_2d[\"rlnAngleTilt\"] = 0.0\n            df_2d[\"rlnAnglePsi\"] = 0.0\n\n        df_2d = df_2d.sort_values(\n            \"rlnMicrographPreExposure\", ascending=True\n        ).reset_index(drop=True)\n        return df_2d\n\n\ndef main(args: argparse.Namespace) -> None:\n    \"\"\"Running the command `cryodrgn_utils parse_relion` (see `add_args` above).\"\"\"\n\n    # Load .star files\n    tomo_star = starfile.read(args.tomograms, always_dict=True)\n    particles_star = starfile.read(args.particles, always_dict=True)\n    tomo_df = tomo_star[\"global\"]\n    particles_df = particles_star[\"particles\"]\n    optics_df = particles_star[\"optics\"]\n    tilt_series_cache = {}\n    all_2d_rows = []\n    tilt_image_dims = args.tilt_dim\n\n    voltage = optics_df[\"rlnVoltage\"].values[0]\n    angpix = optics_df[\"rlnImagePixelSize\"].values[0]\n    cs = optics_df[\"rlnSphericalAberration\"].values[0]\n    w = optics_df[\"rlnAmplitudeContrast\"].values[0]\n    ps = 0\n\n    for idx, row in particles_df.iterrows():\n        tomo_name = row[\"rlnTomoName\"]\n        tomo_row = tomo_df[tomo_df[\"rlnTomoName\"] == tomo_name].iloc[0]\n\n        tilt_series_starfile = tomo_row[\"rlnTomoTiltSeriesStarFile\"]\n        if tomo_name not in tilt_series_cache:\n            print(f\"Loading tilt-series star for {tomo_name}: {tilt_series_starfile}\")\n            ts_star_dict = starfile.read(tilt_series_starfile, always_dict=True)\n            first_key = list(ts_star_dict.keys())[0]\n            ts_df = ts_star_dict[first_key]\n            tilt_series_cache[tomo_name] = ts_df\n        else:\n            ts_df = tilt_series_cache[tomo_name]\n\n        frames_list = row[\"rlnTomoVisibleFrames\"]\n        visible_indices = [\n            i for i, val in enumerate(literal_eval(frames_list), start=1) if val == 1\n        ]\n        sub_ts_df = ts_df.iloc[[i - 1 for i in visible_indices]].copy()\n\n        handedness = tomo_row.get(\"rlnTomoHand\", 1)\n        set_hand = -1 if handedness == -1 else 1\n\n        x_tilts = sub_ts_df[\"rlnTomoXTilt\"].to_numpy()\n        y_tilts = sub_ts_df[\"rlnTomoYTilt\"].to_numpy()\n        z_rots = sub_ts_df[\"rlnTomoZRot\"].to_numpy()\n        x_shifts = sub_ts_df[\"rlnTomoXShiftAngst\"].to_numpy()\n        y_shifts = sub_ts_df[\"rlnTomoYShiftAngst\"].to_numpy()\n\n        defocusU_array = sub_ts_df[\"rlnDefocusU\"].to_numpy()\n        defocusV_array = sub_ts_df[\"rlnDefocusV\"].to_numpy()\n        defocusAngle_array = sub_ts_df[\"rlnDefocusAngle\"].to_numpy()\n\n        pixel_size_angstrom = tomo_row[\"rlnTomoTiltSeriesPixelSize\"]\n\n        tomogram = Tomogram(\n            tilt_image_dims,\n            pixel_size_angstrom,\n            defocusU_array,\n            defocusV_array,\n            defocusAngle_array,\n            x_tilts,\n            y_tilts,\n            z_rots,\n            x_shifts,\n            y_shifts,\n            hand=set_hand,\n        )\n\n        # Particle orientation\n        rot_particle = row.get(\"rlnAngleRot\", 0.0)\n        tilt_particle = row.get(\"rlnAngleTilt\", 0.0)\n        psi_particle = row.get(\"rlnAnglePsi\", 0.0)\n        R_particle = R.from_euler(\n            \"ZYZ\", [rot_particle, tilt_particle, psi_particle], degrees=True\n        )\n\n        # Box orientation\n        rot_subtomo = row.get(\"rlnTomoSubtomogramRot\", 0.0)\n        tilt_subtomo = row.get(\"rlnTomoSubtomogramTilt\", 0.0)\n        psi_subtomo = row.get(\"rlnTomoSubtomogramPsi\", 0.0)\n        R_subtomo = R.from_euler(\n            \"ZYZ\", [rot_subtomo, tilt_subtomo, psi_subtomo], degrees=True\n        )\n\n        # Combined orientation from local->tomogram\n        R_base = R_particle * R_subtomo\n        x_ang = row[\"rlnCenteredCoordinateXAngst\"]\n        y_ang = row[\"rlnCenteredCoordinateYAngst\"]\n        z_ang = row[\"rlnCenteredCoordinateZAngst\"]\n\n        ox = (\n            row[\"rlnOriginXAngst\"] if \"rlnOriginXAngst\" in particles_df.columns else 0.0\n        )\n        oy = (\n            row[\"rlnOriginYAngst\"] if \"rlnOriginYAngst\" in particles_df.columns else 0.0\n        )\n        oz = (\n            row[\"rlnOriginZAngst\"] if \"rlnOriginZAngst\" in particles_df.columns else 0.0\n        )\n\n        point_3d_ang = np.array([x_ang - ox, y_ang - oy, z_ang - oz], dtype=float)\n        point_3d_rotated = point_3d_ang\n\n        # Expand into 2D rows\n        df_2d = tomogram.expand_particle_to_2drows(\n            point_3d=point_3d_rotated,\n            original_image_name=row[\"rlnImageName\"],\n            tilt_series_df=sub_ts_df,\n            group_name=row[\"rlnTomoParticleName\"],\n            base_orientation_zyz=R_base,\n        )\n\n        # Add extra columns\n        df_2d[\"rlnOriginalParticle\"] = idx + 1\n        df_2d[\"rlnDetectorPixelSize\"] = angpix\n        df_2d[\"rlnVoltage\"] = voltage\n        df_2d[\"rlnSphericalAberration\"] = cs\n        df_2d[\"rlnAmplitudeContrast\"] = w\n        df_2d[\"rlnPhaseShift\"] = ps\n        df_2d[\"rlnOriginX\"] = 0\n        df_2d[\"rlnOriginY\"] = 0\n\n        if \"rlnRandomSubset\" in row:\n            df_2d[\"rlnRandomSubset\"] = row[\"rlnRandomSubset\"]\n\n        all_2d_rows.append(df_2d)\n\n    final_2d_df = pd.concat(all_2d_rows, ignore_index=True)\n    print(f\"Total 2D rows in output: {len(final_2d_df)}\")\n\n    out_star_dict = {\"\": final_2d_df}\n    starfile.write(out_star_dict, args.output, overwrite=True)\n    print(f\"Wrote {args.output}\")\n"
  },
  {
    "path": "cryodrgn/commands_utils/phase_flip.py",
    "content": "\"\"\"Phase flip images by CTF sign\"\"\"\n\nimport argparse\nimport os\nimport logging\nimport numpy as np\nimport torch\nfrom cryodrgn import ctf, fft\nfrom cryodrgn.source import ImageSource, write_mrc\nfrom cryodrgn.utils import meshgrid_2d\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"mrcs\", help=\"Input particles (.mrcs, .txt, .star, or .cs)\")\n    parser.add_argument(\"ctf_params\", help=\"Input CTF parameters (.pkl)\")\n    parser.add_argument(\n        \"--datadir\",\n        help=\"Optionally overwrite path to starfile .mrcs if loading from a starfile\",\n    )\n    parser.add_argument(\"-o\", type=os.path.abspath, help=\"Output .mrcs\")\n    return parser\n\n\ndef main(args: argparse.Namespace) -> None:\n    src = ImageSource.from_file(args.mrcs, lazy=True, datadir=args.datadir)\n    D = src.D\n    ctf_params = ctf.load_ctf_for_training(D, args.ctf_params)\n    ctf_params = torch.Tensor(ctf_params)\n\n    if len(src) != len(ctf_params):\n        raise ValueError(\n            f\"Found {len(src)} images in {args.mrcs} but \"\n            f\"{args.ctf_params} contains {len(ctf_params)} CTF parameter entries!\"\n        )\n\n    fx2, fy2 = meshgrid_2d(-0.5, 0.5, D, endpoint=False)\n    freqs = torch.stack((fx2.ravel(), fy2.ravel()), dim=1)\n\n    def compute_ctf(freqs, ctf_params):\n        dfu = ctf_params[:, [0]]\n        dfv = ctf_params[:, [1]]\n        dfang = ctf_params[:, [2]]\n        volt = ctf_params[:, [3]]\n        cs = ctf_params[:, [4]]\n        w = ctf_params[:, [5]]\n        phase_shift = ctf_params[:, [6]]\n\n        bfactor = None\n        if ctf_params.shape[1] >= 8:\n            bfactor = ctf_params[:, [7]]\n\n        return ctf.compute_ctf(\n            freqs, dfu, dfv, dfang, volt, cs, w, phase_shift, bfactor\n        )\n\n    def transform_fn(img, indices):\n        _freqs = freqs.expand(len(indices), -1, -1)\n        _ctf_params = ctf_params[..., np.newaxis, np.newaxis]\n        c = compute_ctf(_freqs / _ctf_params[indices, 0], ctf_params[indices, 1:])\n        c = c.reshape((-1, D, D))\n        ff = fft.fft2_center(img)\n        ff *= torch.sign(c)\n        img2 = fft.ifftn_center(ff)\n\n        return img2.cpu().numpy().astype(np.float32)\n\n    logger.info(f\"Writing {args.o}\")\n    write_mrc(args.o, src.images(), transform_fn=transform_fn)\n"
  },
  {
    "path": "cryodrgn/commands_utils/plot_classes.py",
    "content": "\"\"\"Create plots of cryoDRGN model results arranged by given particle class labels.\n\nClass labels are expected to be saved as a pickled .pkl file containing a single\none-dimensional `np.array` object containing categorical data (e.g. string labels\nor integers) with length equal to the number of particles in the input dataset.\nYou can also use a 1D array of indices in {0 ... nparticles - 1) in which case two\nclasses will be plotted defined by particle membership in this subset index.\n\nFor example, to create labels representing three classes chosen at random for\na dataset of 10k particles:\n> cryodrgn.utils.save_pkl(np.random.choice(3, 10000), \"random_labels.pkl\")\n\nColour palettes can be specified using known seaborn palette names:\nseaborn.pydata.org/tutorial/color_palettes.html\nOr alternatively a .pkl file storing a palette dictionary:\n> cryodrgn.utils.save_pkl(\n>     {\"Class_A\": \"blue\", \"Class_B\": \"red\", \"Class_C\": \"#000FFF\"},\n>     \"my_palette.pkl\"\n> )\n\nThis command will create a new folder [traindir]/analyze.[epoch] in the given training\ndirectory for saving output plots, unless `cryodrgn analyze` has done so already.\n\nExample usages\n--------------\n$ cryodrgn_utils plot_classes my_work_dir/003_train-vae 50 --labels new_classes.pkl\n\n# Use your own color palette saved to a file\n$ cryodrgn_utils plot_classes my_work_dir/003_train-vae 50 --labels new_classes.pkl \\\n                              --palette my_colours.pkl\n\n# Use a colour palette from the seaborn plotting package\n$ cryodrgn_utils plot_classes my_work_dir/003_train-vae 50 --labels new_classes.pkl \\\n                              --palette rocket\n\n# Save plots to .svg files instead of .pngs, which will preserve resolution with scaling\n$ cryodrgn_utils plot_classes 005_train-vae 39 --labels new_classes.pkl --svg\n\n\"\"\"\nimport os\nimport argparse\nfrom itertools import combinations as combns\nimport numpy as np\nimport pandas as pd\nimport matplotlib.pyplot as plt\nimport seaborn as sns\nimport logging\nfrom cryodrgn import analysis, config, utils\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    \"\"\"The command-line arguments added for use with `cryodrgn_utils plot_classes`.\"\"\"\n    parser.add_argument(\n        \"traindir\", type=os.path.abspath, help=\"Directory with cryoDRGN results\"\n    )\n    parser.add_argument(\n        \"epoch\",\n        type=int,\n        help=\"Epoch number N to analyze (1-based indexing, \"\n        \"corresponding to z.N.pkl, weights.N.pkl)\",\n    )\n    parser.add_argument(\n        \"--labels\",\n        required=True,\n        type=os.path.abspath,\n        help=\"Class labels for use in plotting (.pkl); a pickled numpy array \",\n    )\n\n    parser.add_argument(\n        \"--plot-types\",\n        nargs=\"+\",\n        choices=[\"kde\", \"scatter\"],\n        default=[\"scatter\"],\n        help=\"Types of plots to generate (default: scatterplot)\",\n    )\n    parser.add_argument(\n        \"--palette\",\n        help=\"Path to class colours for use in plotting, \"\n        \"or the name of a seaborn color palette\",\n    )\n    parser.add_argument(\n        \"-o\",\n        \"--outdir\",\n        help=\"Output directory for output plots (default: [traindir]/analyze.[epoch])\",\n    )\n    parser.add_argument(\n        \"--skip-umap\",\n        action=\"store_true\",\n        help=\"Skip running computationally-intensive UMAP step if not already run\",\n    )\n    parser.add_argument(\n        \"--svg\",\n        action=\"store_true\",\n        help=\"Save figures as rasterized .svg image files as opposed to .png\",\n    )\n\n\ndef main(args: argparse.Namespace) -> None:\n    \"\"\"Plot reconstruction outputs by given class labels (see `add_args()` above).\"\"\"\n\n    if args.epoch == -1:\n        z_file = os.path.join(args.traindir, \"z.pkl\")\n    else:\n        z_file = os.path.join(args.traindir, f\"z.{args.epoch}.pkl\")\n\n    if args.outdir is not None:\n        outdir = str(args.outdir)\n    elif args.epoch == -1:\n        outdir = os.path.join(args.traindir, \"analyze\")\n    else:\n        outdir = os.path.join(args.traindir, f\"analyze.{args.epoch}\")\n\n    if os.path.exists(os.path.join(args.traindir, \"config.yaml\")):\n        cfg_file = os.path.join(args.traindir, \"config.yaml\")\n    elif os.path.exists(os.path.join(args.traindir, \"config.pkl\")):\n        cfg_file = os.path.join(args.traindir, \"config.pkl\")\n    else:\n        raise ValueError(\n            f\"Given directory `{args.traindir}` does not appear to be a cryoDRGN \"\n            \"output folder as it does not contain a `config.yaml` or `config.pkl` file!\"\n        )\n    cfgs = config.load(cfg_file)\n\n    if not os.path.exists(z_file):\n        if cfgs[\"cmd\"][1] not in {\"train_vae\", \"abinit_het\"}:\n            logger.warning(\n                f\"Given cryoDRGN output folder `{args.traindir}` is associated with a \"\n                f\"homogeneous reconstruction experiment (`cryodrgn {cfgs['cmd'][1]}`), \"\n                \"for which no class-based plots are currently available!\"\n            )\n            exit(0)\n        else:\n            raise ValueError(f\"Cannot find saved latent space embeddings `{z_file}`!\")\n\n    logger.info(f\"Saving results to {outdir}\")\n    if not os.path.exists(outdir):\n        os.mkdir(outdir)\n\n    z_mat = utils.load_pkl(z_file)\n    classes = utils.load_pkl(args.labels)\n    if classes.ndim != 1:\n        raise ValueError(\"Class labels must be a 1D array!\")\n\n    n_imgs = z_mat.shape[0]\n    if n_imgs < classes.shape[0]:\n        raise ValueError(\n            f\"Given class labels have more entries ({classes.shape[0]}) than there \"\n            f\"were images in the reconstruction experiment ({n_imgs})!\"\n        )\n    elif n_imgs > classes.shape[0]:\n        if not all(\n            isinstance(i, (int, np.integer)) and 0 <= i < n_imgs for i in classes\n        ):\n            raise ValueError(\n                f\"Given class labels have fewer entries ({classes.shape[0]}) than \"\n                f\"there were images in the reconstruction experiment \"\n                f\"({n_imgs}), so they are being interpreted as indices \"\n                f\"defining a subet of the images, but not all of its entries are \"\n                f\"in the range [0, ..., {n_imgs - 1}]!\"\n            )\n        inds = set(classes)\n        classes = np.array([int(i) in inds for i in range(n_imgs)])\n        nclasses = 2\n    else:\n        nclasses = len(set(classes))\n\n    if args.palette:\n        if os.path.exists(args.palette):\n            palette = utils.load_pkl(args.palette)\n        else:\n            try:\n                palette = sns.color_palette(args.palette, nclasses)\n            except ValueError as e:\n                raise ValueError(\n                    f\"Palette {args.palette} is not available in seaborn\\n\\t({e})!\"\n                )\n    else:\n        palette = sns.color_palette(\"Set1\", nclasses)\n\n    def save_figure(out_lbl: str) -> None:\n        \"\"\"Utility for saving the current figure according to the given format.\"\"\"\n        plt.tight_layout()\n\n        if args.svg:\n            plt.savefig(os.path.join(outdir, f\"{out_lbl}.svg\"), format=\"svg\")\n        else:\n            plt.savefig(os.path.join(outdir, f\"{out_lbl}.png\"), format=\"png\")\n\n        plt.close()\n\n    z_dim = z_mat.shape[1]\n    if z_dim > 2:\n        logger.info(\"Performing principal component analysis...\")\n        pc, pca = analysis.run_pca(z_mat)\n\n        umap_fl = os.path.join(outdir, \"umap.pkl\")\n        if not args.skip_umap or os.path.exists(umap_fl):\n            if not os.path.exists(umap_fl):\n                logger.info(\"Running UMAP...\")\n                umap_emb = analysis.run_umap(z_mat)\n                utils.save_pkl(umap_emb, umap_fl)\n            else:\n                logger.info(f\"Loading existing UMAP embeddings from {umap_fl}...\")\n                umap_emb = utils.load_pkl(umap_fl)\n\n            umap_df = pd.DataFrame(umap_emb, columns=[\"UMAP1\", \"UMAP2\"])\n            umap_df[\"Class\"] = classes\n\n            logger.info(\"Plotting UMAP clustering densities...\")\n            if \"kde\" in args.plot_types:\n                g = sns.jointplot(\n                    data=umap_df,\n                    x=\"UMAP1\",\n                    y=\"UMAP2\",\n                    kind=\"kde\",\n                    hue=\"Class\",\n                    palette=palette,\n                    height=10,\n                )\n                g.ax_joint.set_xlabel(\"UMAP1\", size=23, weight=\"semibold\")\n                g.ax_joint.set_ylabel(\"UMAP2\", size=23, weight=\"semibold\")\n                save_figure(\"umap_kde_classes\")\n\n            if \"scatter\" in args.plot_types:\n                ax = sns.scatterplot(\n                    data=umap_df,\n                    x=\"UMAP1\",\n                    y=\"UMAP2\",\n                    hue=\"Class\",\n                    palette=palette,\n                    s=1,\n                    alpha=0.07,\n                )\n                ax.legend(title=\"Class\", markerscale=8)\n                save_figure(\"umap_scatter_classes\")\n\n        logger.info(\"Plotting PCA clustering densities...\")\n        for pc1, pc2 in combns(range(3), 2):\n            if \"kde\" in args.plot_types:\n                g = sns.jointplot(\n                    x=pc[:, pc1],\n                    y=pc[:, pc2],\n                    kind=\"kde\",\n                    hue=classes,\n                    palette=palette,\n                    height=10,\n                )\n                g.ax_joint.set_xlabel(\n                    f\"PC{pc1 + 1} ({pca.explained_variance_ratio_[pc1]:.2f})\",\n                    size=23,\n                    weight=\"semibold\",\n                )\n                g.ax_joint.set_ylabel(\n                    f\"PC{pc2 + 1} ({pca.explained_variance_ratio_[pc2]:.2f})\",\n                    size=23,\n                    weight=\"semibold\",\n                )\n                save_figure(f\"z_pca_kde_classes_pc.{pc1 + 1}xpc.{pc2 + 1}\")\n\n            if \"scatter\" in args.plot_types:\n                ax = sns.scatterplot(\n                    data=umap_df,\n                    x=\"UMAP1\",\n                    y=\"UMAP2\",\n                    hue=\"Class\",\n                    palette=palette,\n                    s=1,\n                    alpha=0.07,\n                )\n                ax.legend(title=\"Class\", markerscale=8)\n                save_figure(f\"z_pca_scatter_classes_pc.{pc1 + 1}xpc.{pc2 + 1}\")\n"
  },
  {
    "path": "cryodrgn/commands_utils/plot_fsc.py",
    "content": "\"\"\"Create a plot of one or more sets of computed Fourier shell correlations.\n\nExample usage\n-------------\n# Plot two curves on the same plot and save it to `fsc-plot.png`\n$ cryodrgn_utils plot_fsc vol1-fsc.txt vol2-fsc.txt\n\n# Plot one curve and save it to `vol1-fsc.png`\n$ cryodrgn_utils plot_fsc vol1-fsc.txt -o vol1-fsc.png\n\n# Plot three curves at `fsc.png` and use an A/px value other than 1.0\n$ cryodrgn_utils plot_fsc fsc-a.txt fsc-b.txt fsc-c.txt -o fsc.png --Apix 2.75\n\n\"\"\"\nimport os\nimport argparse\nimport logging\nfrom typing import Union, Optional\nimport matplotlib.pyplot as plt\nimport numpy as np\nimport pandas as pd\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    \"\"\"The command-line arguments available for use with `cryodrgn_utils plot_fsc`.\"\"\"\n\n    parser.add_argument(\n        \"input\",\n        nargs=\"+\",\n        help=\"input cryoDRGN FSC text files, with either one column containing FSCs or \"\n        \"two space-delimited columns containing pixres and FSCs\",\n    )\n    parser.add_argument(\n        \"-a\",\n        \"--Apix\",\n        type=float,\n        help=\"physical pixel size in angstroms for proper frequency x-axis labels\",\n    )\n    parser.add_argument(\n        \"-o\",\n        \"--outfile\",\n        type=str,\n        default=\"fsc-plot.png\",\n        help=\"output plot file name (.png)\",\n    )\n\n\ndef plot_fsc_vals(fsc_arr: pd.DataFrame, label: str, **plot_args) -> None:\n    \"\"\"Add this set of FSC curves to the current plot using the given aesthetics.\"\"\"\n    plotting_args = dict(linewidth=3.1, alpha=0.81)\n    plotting_args.update(**plot_args)\n\n    # if one of the columns is the pixel resolution, use that as the x-axis...\n    if \"pixres\" in fsc_arr.columns:\n        for col in set(fsc_arr.columns) - {\"pixres\"}:\n            plt.plot(fsc_arr.pixres, fsc_arr[col], label=label, **plotting_args)\n\n    # ...otherwise just plot the values sequentially\n    else:\n        for col in set(fsc_arr.columns):\n            plt.plot(fsc_arr[col], label=label, **plotting_args)\n\n\ndef create_fsc_plot(\n    fsc_vals: Union[np.ndarray, pd.DataFrame, dict[str, pd.DataFrame]],\n    outfile: Optional[str] = None,\n    apix: Optional[float] = None,\n    title: Optional[str] = None,\n) -> None:\n    \"\"\"Plot a given set of Fourier shell correlation values on a single canvas.\n\n    Arguments\n    ---------\n    fsc_vals:   An array or DataFrame of FSC values, in which case each column will be\n                treated as an FSC curve, or a dictionary of FSC curves expressed as\n                DataFrames with an optional `pixres` columns.\n    outfile:    Where to save the plot. If not given, plot will be displayed on screen.\n    apix:       Supply an A/px value for creating proper x-axis frequency labels.\n    title:      Optionally add this title to the plot.\n\n    \"\"\"\n    fig, ax = plt.subplots(figsize=(10, 5))\n\n    if isinstance(fsc_vals, dict):\n        for plt_lbl, fsc_array in fsc_vals.items():\n            plot_fsc_vals(fsc_array, plt_lbl, linewidth=0.9 + 3.5 / len(fsc_vals))\n\n    elif isinstance(fsc_vals, (np.ndarray, pd.DataFrame)):\n        plot_fsc_vals(fsc_vals, \"\")\n\n    else:\n        raise TypeError(f\"Unrecognized type for `fsc_vals`: {type(fsc_vals).__name__}!\")\n\n    res_given = isinstance(fsc_vals, pd.DataFrame) and fsc_vals.shape[1] == 2\n    if isinstance(fsc_vals, dict):\n        res_given |= all(fsc_arr.shape[1] == 2 for fsc_arr in fsc_vals.values())\n\n    if res_given:\n        use_xticks = np.arange(0.1, 0.6, 0.1)\n        xtick_lbls = [f\"1/{val:.1f}Å\" for val in ((1 / use_xticks) * apix)]\n        plt.xticks(use_xticks, xtick_lbls)\n    elif apix is not None:\n        logger.warning(\n            f\"Supplied A/px={apix} but can't produce frequency x-axis labels if \"\n            f\"input arrays don't have `pixres` columns!\"\n        )\n\n    # titles for axes\n    plt.xlabel(\"Spatial frequency\", size=14)\n    plt.ylabel(\"Fourier shell correlation\", size=14)\n\n    plt.axhline(y=0.143, color=\"b\", linewidth=1.4)\n    plt.grid(True, linewidth=0.7, color=\"0.5\", alpha=0.33)\n    plt.xticks(size=10)\n    plt.yticks(size=10)\n    plt.ylim(0, 1.0)\n    plt.xlim(0, 0.5)\n    ax.set_aspect(0.3)  # Set the aspect ratio on the plot specifically\n    plt.tight_layout()\n    plt.subplots_adjust(right=0.8)\n\n    if title:\n        plt.title(title)\n\n    # Create the legend on the figure, not the plot\n    if isinstance(fsc_vals, dict):\n        plt.legend(loc=\"best\", prop={\"size\": 12})\n\n    if outfile:\n        if os.path.dirname(outfile):\n            os.makedirs(os.path.dirname(outfile), exist_ok=True)\n        plt.savefig(outfile, dpi=300, bbox_inches=\"tight\")\n    else:\n        plt.show()\n\n\ndef main(args):\n    \"\"\"Load and plot FSC curves from each user-given file (see `add_args()` above).\"\"\"\n    fsc_arrays = dict()\n\n    for file in args.input:\n        fsc_arr = pd.read_csv(file, sep=\" \")\n        if fsc_arr.shape[1] > 2:\n            fsc_arrays = fsc_arr\n\n            if len(args.input) > 1:\n                logger.info(\n                    f\"Only using the first FSC file `{file}` which \"\n                    f\"already contains multiple FSC curves!\"\n                )\n                break\n        else:\n            fsc_arrays[os.path.splitext(file)[0]] = fsc_arr\n\n    if isinstance(fsc_arrays, dict) and len(fsc_arrays) == 1:\n        fsc_arrays = tuple(fsc_arrays.values())[0]\n\n    create_fsc_plot(fsc_arrays, args.outfile, args.Apix)\n"
  },
  {
    "path": "cryodrgn/commands_utils/select_clusters.py",
    "content": "\"\"\"Select particle or volume data based on (kmeans) cluster labels\"\"\"\n\nimport argparse\nimport os\nimport logging\nfrom cryodrgn import analysis, utils\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser):\n    parser.add_argument(\"labels\", help=\"Input labels.pkl\")\n    parser.add_argument(\"--sel\", nargs=\"+\", type=int, help=\"Ids of clusters to select\")\n    parser.add_argument(\n        \"-o\", type=os.path.abspath, help=\"Output particle index selection (.pkl)\"\n    )\n\n    group = parser.add_argument_group(\n        \"Get original particle selection (if trained on a subset of the dataset with --ind)\"\n    )\n    group.add_argument(\"--parent-ind\", type=os.path.abspath, help=\"Parent index .pkl\")\n    group.add_argument(\n        \"--N-orig\", type=int, help=\"Number of particles in original dataset\"\n    )\n    return parser\n\n\ndef main(args):\n    labels = utils.load_pkl(args.labels)\n    logger.info(f\"{len(labels)} particles\")\n    logger.info(f\"Selecting clusters {args.sel}\")\n    ind = analysis.get_ind_for_cluster(labels, args.sel)\n    logger.info(f\"Selected {len(ind)} particles\")\n    logger.info(ind)\n    if args.parent_ind is not None:\n        logger.info(\"Converting to original indices\")\n        parent_ind = utils.load_pkl(args.parent_ind)\n        assert args.N_orig\n        ind = analysis.convert_original_indices(ind, args.N_orig, parent_ind)\n        logger.info(ind)\n    utils.save_pkl(ind, args.o)\n    logger.info(f\"Saved {args.o}\")\n\n\nif __name__ == \"__main__\":\n    parser = argparse.ArgumentParser(description=__doc__)\n    args = add_args(parser).parse_args()\n    main(args)\n"
  },
  {
    "path": "cryodrgn/commands_utils/select_random.py",
    "content": "\"\"\"Create an index corresponding to the selection of a random subset of particles.\n\nExample usage\n-------------\n# Sample a thousand indices from [0 ... 189042]\n$ cryodrgn_utils select_random 189043 -o my-indices.pkl -n 100000\n\n# Sample half of the indices from [0 ... 189042]\n$ cryodrgn_utils select_random 189043 -o my-indices.pkl --frac 0.5\n\n\"\"\"\nimport argparse\nimport numpy as np\nfrom cryodrgn.utils import save_pkl\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"N\", type=int, help=\"Total number of particles\")\n    parser.add_argument(\"-o\", required=True, help=\"Output selection (.pkl)\")\n    parser.add_argument(\"-n\", type=int, help=\"Number of particles to select\")\n    parser.add_argument(\"-s\", help=\"Optionally save out inverted selection (.pkl)\")\n    parser.add_argument(\n        \"--frac\", type=float, help=\"Optionally specify fraction of particles to select\"\n    )\n    parser.add_argument(\n        \"--seed\", type=int, default=0, help=\"Random seed (default: %(default)s)\"\n    )\n\n\ndef main(args: argparse.Namespace) -> None:\n    print(f\"{args.N} total particles\")\n    np.random.seed(args.seed)\n    ind = np.arange(args.N)\n    assert bool(args.frac) != bool(args.n), \"Must specify --frac or -n\"\n    n = int(args.N * args.frac) if args.frac else args.n\n    train = np.random.choice(ind, n, replace=False)\n    train = np.array(sorted(train))\n    test = set(ind) - set(train)\n    test = np.array(sorted(test))\n\n    print(f\"{len(train)} particles in selection: {train}\")\n    print(f\"Saving {args.o}\")\n    save_pkl(train, args.o)\n\n    if args.s is not None:\n        print(f\"{len(test)} particles in inverted selection: {test}\")\n        print(f\"Saving {args.s}\")\n        save_pkl(test, args.s)\n"
  },
  {
    "path": "cryodrgn/commands_utils/translate_mrcs.py",
    "content": "\"\"\"Translate a particle stack by applying 2D shifts.\n\nExample usage\n-------------\n$ cryodrgn_utils translate_mrcs projections.mrcs trans.pkl -o projections.trans.mrcs\n\n\"\"\"\nimport argparse\nimport os\nimport logging\nimport matplotlib.pyplot as plt\nimport numpy as np\nfrom cryodrgn import fft, utils\nfrom cryodrgn.source import ImageSource, write_mrc\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"mrcs\", help=\"Input particles (.mrcs, .cs, .star, or .txt)\")\n    parser.add_argument(\"trans\", help=\"Pose or translations pickle (.pkl)\")\n    parser.add_argument(\n        \"--tscale\",\n        type=float,\n        default=1.0,\n        help=\"Scale translations by this amount (default: %(default)s)\",\n    )\n    parser.add_argument(\n        \"--datadir\",\n        help=\"Optionally overwrite path to starfile .mrcs if loading from a starfile\",\n    )\n    parser.add_argument(\n        \"-o\", type=os.path.abspath, required=True, help=\"Output particle stack (.mrcs)\"\n    )\n    parser.add_argument(\"--out-png\")\n\n\ndef plot_projections(out_png: str, imgs: np.ndarray) -> None:\n    fig, axes = plt.subplots(nrows=3, ncols=3, figsize=(10, 10))\n    axes = axes.ravel()\n    for i in range(min(len(imgs), 9)):\n        axes[i].imshow(imgs[i])\n\n    plt.savefig(out_png)\n\n\ndef main(args: argparse.Namespace) -> None:\n    # load particles\n    particles = ImageSource.from_file(args.mrcs, datadir=args.datadir)\n    logger.info(particles.shape)\n\n    trans = utils.load_pkl(args.trans)\n    if type(trans) is tuple:\n        trans = trans[1]\n    trans *= args.tscale\n    if np.any(trans > 1):\n        raise ValueError(\n            \"Old pose format detected \"\n            \"— translations must now be in units of fraction of box!\"\n        )\n    trans *= particles.D  # convert to pixels\n    assert len(trans) == particles.n\n\n    new_dim = -particles.D / 2, particles.D / 2\n    xx, yy = np.meshgrid(np.arange(*new_dim), np.arange(*new_dim))\n    TCOORD = np.stack([xx, yy], axis=2) / particles.D  # DxDx2\n\n    imgs = np.empty(particles.shape, dtype=np.float32)\n    for ii in range(particles.n):\n        if ii % 1000 == 0:\n            logger.info(f\"Processing image {ii}\")\n\n        ff = fft.fft2_center(particles[ii])\n        tfilt = np.dot(TCOORD, trans[ii]) * -2 * np.pi\n        tfilt = np.cos(tfilt) + np.sin(tfilt) * 1j\n        imgs[ii] = fft.ifftn_center(ff * tfilt)\n\n    logger.info(f\"Writing {args.o}\")\n    write_mrc(args.o, imgs)\n\n    if args.out_png:\n        plot_projections(args.out_png, imgs[:9])\n"
  },
  {
    "path": "cryodrgn/commands_utils/view_cs_header.py",
    "content": "\"\"\"View the first row of a cryosparc .cs file\"\"\"\n\nimport argparse\n\nimport numpy as np\n\n\ndef add_args(parser):\n    parser.add_argument(\"input\", help=\"Input\")\n    return parser\n\n\ndef main(args):\n    x = np.load(args.input)\n    print(f\"{len(x)} particles\")\n    w = np.max([len(n) for n in x.dtype.names])\n    for a, b in zip(x.dtype.names, x[0]):\n        print(f\"{a:{w}}:    {b}\")\n\n\nif __name__ == \"__main__\":\n    parser = argparse.ArgumentParser(description=__doc__)\n    args = add_args(parser).parse_args()\n    main(args)\n"
  },
  {
    "path": "cryodrgn/commands_utils/view_header.py",
    "content": "\"\"\"View the header metadata of a .mrc or .mrcs file\"\"\"\n\nimport argparse\nfrom pprint import pprint\nimport logging\nfrom cryodrgn.source import MRCHeader\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"input\", help=\"Particle stack (.mrcs) or density map (.mrc)\")\n\n\ndef main(args: argparse.Namespace) -> None:\n    if not (args.input.endswith(\".mrc\") or args.input.endswith(\".mrcs\")):\n        logger.warning(f\"Warning: {args.input} does not appear to be a .mrc(s) file\")\n    header = MRCHeader.parse(args.input)\n    pprint(header.fields)\n    pprint(header.extended_header)\n"
  },
  {
    "path": "cryodrgn/commands_utils/view_mrcs.py",
    "content": "\"\"\"View images in a particle stack\"\"\"\n\nimport argparse\nimport os\nimport logging\nimport matplotlib.pyplot as plt\nimport os.path\nfrom cryodrgn import analysis, utils\nfrom cryodrgn.source import ImageSource\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\n        \"mrcs\", help=\"Input particles or volume (.mrc, .mrcs, .star, .cs, or .txt)\"\n    )\n    parser.add_argument(\n        \"--datadir\",\n        help=\"Optionally provide path to input .mrcs if loading from a .star or .cs file\",\n    )\n    parser.add_argument(\"--invert\", action=\"store_true\")\n    parser.add_argument(\n        \"--ind\",\n        type=os.path.abspath,\n        metavar=\"PKL\",\n        help=\"Filter particle stack by these indices\",\n    )\n    parser.add_argument(\"-o\", help=\"Optionally, specify image to save\")\n\n\ndef main(args: argparse.Namespace) -> None:\n    ind = None\n    if args.ind is not None:\n        logger.info(f\"Filtering image dataset with {args.ind}\")\n        ind = utils.load_pkl(args.ind).astype(int)\n\n    src = ImageSource.from_file(args.mrcs, datadir=args.datadir, indices=ind)\n    logger.info(\"{n} {L}x{L} images\".format(n=len(src), L=src.images(0).shape[-1]))\n    stack = [src.images(x).squeeze(dim=0) for x in range(25)]\n    if args.invert:\n        stack = [-1 * x for x in stack]\n\n    analysis.plot_projections(stack)\n    if args.o:\n        plt.savefig(args.o)\n        logger.info(f\"Wrote {args.o}\")\n    else:\n        plt.show()\n"
  },
  {
    "path": "cryodrgn/commands_utils/write_cs.py",
    "content": "\"\"\"Create a CryoSparc .cs file from a particle stack, using poses and CTF if necessary.\n\nExample usage\n-------------\n$ cryodrgn_utils write_cs particles.mrcs --poses pose.pkl --ctf ctf.pkl -o particles.cs\n$ cryodrgn_utils write_cs particles.star --datadir=/scratch/empiar_10345/Micrographs \\\n                          -o particles.cs\n\n\"\"\"\nimport argparse\nimport os\nimport logging\nfrom cryodrgn.commands_utils.filter_cs import main as filter_cs_main\n\nlogger = logging.getLogger(__name__)\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"particles\", help=\"Input particles (.cs)\")\n    parser.add_argument(\"--datadir\", help=\"Data/Project directory for cryoSPARC\")\n    parser.add_argument(\"--ctf\", help=\"Input ctf.pkl\")\n    parser.add_argument(\"--poses\", help=\"Optionally include pose.pkl\")\n    parser.add_argument(\n        \"--ind\", help=\"Optionally filter by array of selected indices (.pkl)\"\n    )\n    parser.add_argument(\n        \"--full-path\",\n        action=\"store_true\",\n        help=\"Write the full path to particles (default: relative paths)\",\n    )\n    parser.add_argument(\n        \"-o\", \"--output\", type=os.path.abspath, required=True, help=\"Output .star file\"\n    )\n\n\ndef main(args: argparse.Namespace) -> None:\n    logger.warning(\n        \"`cryodrgn write_cs` is deprecated as of cryoDRGN v3.4.1 and will be removed \"\n        \"in a future version; use `filter_cs` instead to filter .cs files!\",\n    )\n    filter_cs_main(args)\n"
  },
  {
    "path": "cryodrgn/commands_utils/write_star.py",
    "content": "\"\"\"Create a Relion .star file from a given particle stack and CTF parameters.\n\nExample usage\n-------------\n# If using a .mrcs or .txt stack, you must provide an additional CTF file\n$ cryodrgn_utils write_star particles.128.mrcs -o particles.128.star --ctf ctf.pkl\n\n# You can also add particle pose data, and filter final output by given particle index\n$ cryodrgn_utils write_star particles.128.mrcs -o particles.128.star --ctf ctf.pkl \\\n                            --poses pose.pkl --ind good-ind.pkl\n\n# Can be used to filter a particle stack that is already a .star file, no CTF needed\n$ cryodrgn_utils write_star particles.128.star -o particles.128_good.star \\\n                            --ind good-ind.pkl\n\n# If using a .txt stack, you can use `--full-path` to avoid needing to specify\n# any `--datadir` when using the new .star stack\n$ cryodrgn_utils write_star particles.256.txt -o particles.256.star --ctf ctf.pkl \\\n                            --full-path\n\n\"\"\"\nimport argparse\nimport os\nimport numpy as np\nimport pandas as pd\nimport logging\nfrom cryodrgn import utils\nfrom cryodrgn.source import ImageSource, StarfileSource, MRCHeader\nfrom cryodrgn.starfile import write_star\n\nlogger = logging.getLogger(__name__)\n\n\nCTF_HEADERS = [\n    \"_rlnImageSize\",\n    \"_rlnImagePixelSize\",\n    \"_rlnDefocusU\",\n    \"_rlnDefocusV\",\n    \"_rlnDefocusAngle\",\n    \"_rlnVoltage\",\n    \"_rlnSphericalAberration\",\n    \"_rlnAmplitudeContrast\",\n    \"_rlnPhaseShift\",\n]\nPOSE_HDRS = [\n    \"_rlnAngleRot\",\n    \"_rlnAngleTilt\",\n    \"_rlnAnglePsi\",\n    \"_rlnOriginX\",\n    \"_rlnOriginY\",\n]\n\n\ndef add_args(parser: argparse.ArgumentParser) -> None:\n    parser.add_argument(\"particles\", help=\"Input particles (.mrcs, .txt, .star)\")\n    parser.add_argument(\n        \"-o\", \"--outfile\", type=os.path.abspath, required=True, help=\"Output .star file\"\n    )\n\n    parser.add_argument(\"--ctf\", help=\"Input ctf.pkl\")\n    parser.add_argument(\"--poses\", help=\"Optionally include pose.pkl\")\n    parser.add_argument(\n        \"--ind\", help=\"Optionally filter by array of selected indices (.pkl)\"\n    )\n    parser.add_argument(\n        \"--datadir\",\n        type=str,\n        help=\"Path prefix to particle stack if input contains relative paths \"\n        \"or absolute paths that will be replaced\",\n    )\n    parser.add_argument(\n        \"--full-path\",\n        action=\"store_true\",\n        help=\"Update relative particle paths to absolute paths (default: leave as is)\",\n    )\n    parser.add_argument(\n        \"--relion30\",\n        action=\"store_true\",\n        help=\"Write output in RELION 3.0 format instead of the default 3.1 format.\",\n    )\n\n\ndef main(args: argparse.Namespace) -> None:\n    input_ext = os.path.splitext(args.particles)[-1]\n    if input_ext not in {\".mrcs\", \".txt\", \".star\"}:\n        raise ValueError(f\"Input `{args.particles}` not a .mrcs/.txt/.star file!\")\n    if not args.outfile.endswith(\".star\"):\n        raise ValueError(f\"Output `{args.outfile}` not .star file!\")\n\n    # Either accept an input star file, or an input .mrcs/.txt with CTF .pkl\n    # and an optional pose .pkl file(s)\n    ctf = poses = eulers = trans = None\n    if input_ext == \".star\":\n        if args.poses is not None:\n            raise ValueError(\n                \"--poses cannot be specified when input is a starfile \"\n                \"(poses are obtained from starfile)\"\n            )\n        if args.ctf is not None:\n            raise ValueError(\n                \"--ctf cannot be specified when input is a .star file \"\n                \"(CTF information is obtained from .star file)\"\n            )\n    else:\n        if not args.ctf:\n            raise ValueError(\"--ctf must be specified when input is not a starfile!\")\n\n    particles = ImageSource.from_file(args.particles, lazy=True, datadir=args.datadir)\n    logger.info(f\"{len(particles)} particles in {args.particles}\")\n\n    if args.ctf:\n        ctf = utils.load_pkl(args.ctf)\n        if ctf.shape[1] != 9:\n            raise ValueError(\n                f\"Incorrect CTF .pkl format \"\n                f\"— expected 9 columns but found {ctf.shape[1]}!\"\n            )\n        if len(particles) != len(ctf):\n            raise ValueError(\n                f\"{len(particles)} != {len(ctf)}, \"\n                f\"Number of particles != number of CTF parameters\"\n            )\n\n    if args.poses:\n        poses = utils.load_pkl(args.poses)\n        if not isinstance(poses, tuple) or len(poses) != 2:\n            raise ValueError(\n                f\"Unrecognized pose format found in given file `{args.poses}`!\"\n            )\n        if len(particles) != len(poses[0]):\n            raise ValueError(\n                f\"{len(particles)} != {len(poses)}, \"\n                f\"Number of particles != number of poses\"\n            )\n\n    # load the particle filter if given and apply it to the CTF and poses data\n    if args.ind:\n        ind = utils.load_pkl(args.ind)\n        if np.array(ind).ndim != 1:\n            raise ValueError(\n                f\"Unrecognized indices format found in given file `{args.ind}`!\"\n            )\n\n        logger.info(f\"Filtering to {len(ind)} particles\")\n        if ctf is not None:\n            ctf = ctf[ind]\n        if poses is not None:\n            poses = (poses[0][ind], poses[1][ind])\n\n    else:\n        ind = np.arange(particles.n)\n\n    # When the input is already a .star file, we just filter the data table directly\n    if input_ext == \".star\":\n        assert isinstance(particles, StarfileSource)\n        df = particles.df.loc[ind]\n        optics = None if args.relion30 else particles.data_optics\n\n    # When the input is not a .star file, we have to create the data table fields\n    else:\n        base_dir = os.path.dirname(os.path.abspath(args.particles))\n\n        if input_ext == \".txt\":\n            with open(args.particles, \"r\") as f:\n                mrcs_files = f.read().splitlines()\n\n            counts = [\n                MRCHeader.parse(os.path.join(base_dir, f)).fields[\"nz\"]\n                for f in mrcs_files\n            ]\n            ind_lbls = np.concatenate([np.arange(count) for count in counts])[ind] + 1\n            image_names = np.repeat(mrcs_files, counts)[ind]\n        else:\n            ind_lbls = [str(i + 1) for i in ind]\n            image_names = particles.filenames[ind]\n\n        if args.full_path:\n            image_names = [\n                os.path.abspath(\n                    os.path.join(os.path.dirname(args.particles), image_name)\n                )\n                for image_name in image_names\n            ]\n\n        names = [f\"{lbl}@{name}\" for lbl, name in zip(ind_lbls, image_names)]\n\n        # convert poses\n        if poses is not None:\n            eulers = utils.R_to_relion_scipy(poses[0])\n            D = particles[0].shape[-1]\n            trans = poses[1] * D  # convert from fraction to pixels\n\n        # Create a new dataframe with required star file headers\n        data = {\"_rlnImageName\": names}\n        ctf_cols = {2, 3, 4, 8}\n        if ctf is not None:\n            for ctf_col in ctf_cols:\n                data[CTF_HEADERS[ctf_col]] = ctf[:, ctf_col]\n\n        # Figure out what the optics groups are using voltage, spherical aberration,\n        # and amplitude contrast to assign a unique group to each particle\n        if not args.relion30:\n            optics_cols = list(set(range(9)) - ctf_cols)\n            optics_headers = [CTF_HEADERS[optics_col] for optics_col in optics_cols]\n            optics_groups, optics_indx = np.unique(\n                ctf[:, optics_cols], return_inverse=True, axis=0\n            )\n\n            data[\"_rlnOpticsGroup\"] = optics_indx + 1\n            optics = pd.DataFrame(optics_groups, columns=optics_headers)\n            optics[\"_rlnOpticsGroup\"] = np.array(\n                [str(i + 1) for i in range(optics.shape[0])],\n            )\n        else:\n            optics = None\n\n        if eulers is not None and trans is not None:\n            for i in range(3):\n                data[POSE_HDRS[i]] = eulers[:, i]  # type: ignore\n            for i in range(2):\n                data[POSE_HDRS[3 + i]] = trans[:, i]\n\n        df = pd.DataFrame(data=data)\n\n    write_star(args.outfile, data=df, data_optics=optics)\n"
  },
  {
    "path": "cryodrgn/config.py",
    "content": "\"\"\"Tools for working with cryoDRGN configuration parameters saved to .yaml files.\"\"\"\n\nimport os.path\nimport sys\nfrom datetime import datetime\nfrom typing import Optional, Union\nfrom cryodrgn import utils\n\n\ndef load(config: Union[str, dict]) -> dict:\n    if isinstance(config, str):\n        ext = os.path.splitext(config)[-1]\n        if ext == \".pkl\":\n            raise RuntimeError(\n                \"Loading configuration from a .pkl file is deprecated. Please \"\n                \"save/load configuration as a .yaml file instead.\"\n            )\n        elif ext in (\".yml\", \".yaml\"):\n            return utils.load_yaml(config)\n        else:\n            raise RuntimeError(f\"Unrecognized config extension {ext}\")\n    else:\n        return config\n\n\ndef save(\n    config: dict, filename: Optional[str] = None, folder: Optional[str] = None\n) -> str:\n    filename = filename or \"config.yaml\"\n    if folder is not None:\n        filename = os.path.join(folder, filename)\n\n    # Add extra useful information to incoming config dict\n    if \"version\" not in config:\n        from cryodrgn import __version__ as CRYODRGN_VERSION\n\n        config[\"version\"] = CRYODRGN_VERSION\n    if \"time\" not in config:\n        config[\"time\"] = datetime.now()\n    if \"cmd\" not in config:\n        config[\"cmd\"] = sys.argv\n\n    utils.save_yaml(config, filename)\n    return filename\n\n\ndef update_config_v1(config: Union[str, dict]) -> dict:\n    config = load(config)\n    arg = \"feat_sigma\"\n    if arg not in config[\"model_args\"]:\n        assert config[\"model_args\"][\"pe_type\"] != \"gaussian\"\n        config[\"model_args\"][arg] = None\n\n    # older version used relu\n    config[\"model_args\"].setdefault(\"activation\", \"relu\")\n    config[\"model_args\"].setdefault(\"tilt_params\", {})\n\n    return config\n"
  },
  {
    "path": "cryodrgn/ctf.py",
    "content": "from typing import Optional\nimport numpy as np\nimport torch\nimport logging\nfrom cryodrgn import utils\n\nlogger = logging.getLogger(__name__)\n\n\n# def compute_ctf(\n#     freqs: torch.Tensor,\n#     dfu: torch.Tensor,\n#     dfv: torch.Tensor,\n#     dfang: torch.Tensor,\n#     volt: torch.Tensor,\n#     cs: torch.Tensor,\n#     w: torch.Tensor,\n#     phase_shift: torch.Tensor = torch.Tensor([0]),\n#     bfactor: Optional[torch.Tensor] = None,\n# ) -> torch.Tensor:\n#     \"\"\"\n#     Compute the 2D CTF\n#\n#     Input:\n#         freqs (np.ndarray) Nx2 or BxNx2 tensor of 2D spatial frequencies\n#         dfu (float or Bx1 tensor): DefocusU (Angstrom)\n#         dfv (float or Bx1 tensor): DefocusV (Angstrom)\n#         dfang (float or Bx1 tensor): DefocusAngle (degrees)\n#         volt (float or Bx1 tensor): accelerating voltage (kV)\n#         cs (float or Bx1 tensor): spherical aberration (mm)\n#         w (float or Bx1 tensor): amplitude contrast ratio\n#         phase_shift (float or Bx1 tensor): degrees\n#         bfactor (float or Bx1 tensor): envelope fcn B-factor (Angstrom^2)\n#     \"\"\"\n#     assert freqs.shape[-1] == 2\n#     # convert units\n#     volt = volt * 1000\n#     cs = cs * 10**7\n#     dfang = dfang * np.pi / 180\n#     phase_shift = phase_shift * np.pi / 180\n#\n#     # lam = sqrt(h^2/(2*m*e*Vr)); Vr = V + (e/(2*m*c^2))*V^2\n#     lam = 12.2639 / (volt + 0.97845e-6 * volt**2) ** 0.5\n#     x = freqs[..., 0]\n#     y = freqs[..., 1]\n#     ang = torch.atan2(y, x)\n#     s2 = x**2 + y**2\n#     df = 0.5 * (dfu + dfv + (dfu - dfv) * torch.cos(2 * (ang - dfang)))\n#     gamma = (\n#         2 * np.pi * (-0.5 * df * lam * s2 + 0.25 * cs * lam**3 * s2**2)\n#         - phase_shift\n#     )\n#     ctf = (1 - w**2) ** 0.5 * torch.sin(gamma) - w * torch.cos(gamma)\n#     if bfactor is not None:\n#         ctf *= torch.exp(-bfactor / 4 * s2)\n#     return ctf\n\n\ndef compute_ctf(\n    freqs: torch.Tensor,\n    dfu: torch.Tensor,\n    dfv: torch.Tensor,\n    dfang: torch.Tensor,\n    volt: torch.Tensor,\n    cs: torch.Tensor,\n    w: torch.Tensor,\n    phase_shift: Optional[torch.Tensor] = None,\n    scalefactor: Optional[torch.Tensor] = None,\n    bfactor: Optional[torch.Tensor] = None,\n) -> torch.Tensor:\n    \"\"\"\n    Compute the 2D CTF\n\n    Input:\n        freqs: Nx2 array of 2D spatial frequencies\n        dfu: DefocusU (Angstrom)\n        dfv: DefocusV (Angstrom)\n        dfang: DefocusAngle (degrees)\n        volt: accelerating voltage (kV)\n        cs: spherical aberration (mm)\n        w: amplitude contrast ratio\n        phase_shift: degrees\n        scalefactor : scale factor\n        bfactor: envelope fcn B-factor (Angstrom^2)\n    \"\"\"\n    # convert units\n    volt = volt * 1000\n    cs = cs * 10**7\n    dfang = dfang * np.pi / 180\n    if phase_shift is None:\n        phase_shift = torch.tensor(0)\n    phase_shift = phase_shift * np.pi / 180\n\n    # lam = sqrt(h^2/(2*m*e*Vr)); Vr = V + (e/(2*m*c^2))*V^2\n    lam = 12.2639 / torch.sqrt(volt + 0.97845e-6 * volt**2)\n    x = freqs[..., 0]\n    y = freqs[..., 1]\n    ang = torch.arctan2(y, x)\n    s2 = x**2 + y**2\n    df = 0.5 * (dfu + dfv + (dfu - dfv) * torch.cos(2 * (ang - dfang)))\n    gamma = (\n        2 * torch.pi * (-0.5 * df * lam * s2 + 0.25 * cs * lam**3 * s2**2)\n        - phase_shift\n    )\n    ctf = torch.sqrt(1 - w**2) * torch.sin(gamma) - w * torch.cos(gamma)\n    if scalefactor is not None:\n        ctf *= scalefactor\n    if bfactor is not None:\n        ctf *= torch.exp(-bfactor / 4 * s2)\n    return ctf\n\n\ndef print_ctf_params(params: np.ndarray) -> None:\n    assert len(params) == 9\n    logger.info(\"Image size (pix)  : {}\".format(int(params[0])))\n    logger.info(\"A/pix             : {}\".format(params[1]))\n    logger.info(\"DefocusU (A)      : {}\".format(params[2]))\n    logger.info(\"DefocusV (A)      : {}\".format(params[3]))\n    logger.info(\"Dfang (deg)       : {}\".format(params[4]))\n    logger.info(\"voltage (kV)      : {}\".format(params[5]))\n    logger.info(\"cs (mm)           : {}\".format(params[6]))\n    logger.info(\"w                 : {}\".format(params[7]))\n    logger.info(\"Phase shift (deg) : {}\".format(params[8]))\n\n\ndef plot_ctf(D: int, Apix: float, ctf_params: np.ndarray) -> None:\n    import seaborn as sns\n\n    assert len(ctf_params) == 7\n    ctf_params_torch = torch.Tensor(ctf_params)\n\n    freqs = (\n        torch.stack(\n            utils.meshgrid_2d(-0.5, 0.5, D, endpoint=False),\n            -1,\n        )\n        / Apix\n    )\n    freqs = freqs.reshape(-1, 2)\n    c = compute_ctf(freqs, *ctf_params_torch)\n    sns.heatmap(c.cpu().numpy().reshape(D, D))\n\n\ndef load_ctf_for_training(D: int, ctf_params_pkl: str) -> np.ndarray:\n    if D % 2 != 0:\n        raise ValueError(f\"{D=} must be even!\")\n\n    ctf_params = utils.load_pkl(ctf_params_pkl)\n    if not isinstance(ctf_params, (np.ndarray, torch.Tensor)):\n        raise TypeError(\n            f\"{ctf_params_pkl=} contains a <{type(ctf_params).__name__}> object, \"\n            f\"expected an <np.array> or <torch.Tensor> instead!\"\n        )\n    if ctf_params.shape[1] != 9:\n        raise ValueError(\n            f\"These CTF parameters have {ctf_params.shape[1]} columns, expected 9!\"\n        )\n\n    # Replace original image size with current dimensions\n    Apix = ctf_params[0, 0] * ctf_params[0, 1] / D\n    ctf_params[:, 0] = D\n    ctf_params[:, 1] = Apix\n    print_ctf_params(ctf_params[0])\n\n    # Slice out the first column (D)\n    return ctf_params[:, 1:]\n"
  },
  {
    "path": "cryodrgn/dashboard/__init__.py",
    "content": "\"\"\"Web dashboard for cryoDRGN interactive analyses.\"\"\"\n\n# Agg must be selected before any submodule imports matplotlib.pyplot.\nimport matplotlib as _mpl\n\n_mpl.use(\"Agg\")\ndel _mpl\n"
  },
  {
    "path": "cryodrgn/dashboard/app.py",
    "content": "\"\"\"Flask app for the cryoDRGN analysis dashboard.\n\nResponsibilities are split across small sibling modules:\n\n* :mod:`cryodrgn.dashboard.context` — workdir/epoch resolution + template\n  context injectors + long-lived caches.\n* :mod:`cryodrgn.dashboard.trajectory` — pure-logic helpers for the trajectory\n  creator (axis validation, anchor parsing, graph traversal, JSON payloads).\n* :mod:`cryodrgn.dashboard.preload` — thumbnail sampling / encoding for the\n  explorer preview montage and hover pre-load cache.\n\nThis file wires HTTP routes onto those helpers and keeps the request-handling\nlayer thin.\n\"\"\"\n\nfrom __future__ import annotations\n\nimport base64\nimport logging\nimport os\nimport pickle\nimport time\nimport uuid\n\nimport numpy as np\nfrom flask import (\n    Flask,\n    Response,\n    current_app,\n    g,\n    jsonify,\n    redirect,\n    render_template,\n    request,\n    url_for,\n)\n\nfrom cryodrgn.dashboard.context import (\n    PRELOAD_CACHE,\n    abbrev_middle,\n    active_workdir,\n    api_set_epoch,\n    api_set_workdir,\n    bind_dashboard_exp,\n    command_builder_template_kwargs,\n    discover_cryodrgn_workdirs,\n    inject_meta,\n    inject_meta_command_builder_only,\n)\nfrom cryodrgn.dashboard.data import DashboardExperiment, list_z_epochs\nfrom cryodrgn.dashboard.explorer_volumes import (\n    DEFAULT_CHIMERAX_PARALLEL,\n    DEFAULT_GIF_FRAMES,\n    explorer_volumes_eligible,\n    generate_montage_volume_pngs,\n    generate_trajectory_volume_pngs,\n    save_cached_volumes_to_dir,\n    volume_cell_gif_from_cache,\n)\nfrom cryodrgn.dashboard.plots import (\n    normalize_continuous_palette,\n    pair_grid_png,\n    pair_grid_skeleton_placeholder_layout,\n    scatter3d_z_json,\n    scatter3d_z_preview_png,\n    scatter_json,\n)\nfrom cryodrgn.dashboard.preload import (\n    encode_particle_batch,\n    format_preload_cache_time_hint,\n    load_plot_df_rows_from_plot_inds_file,\n    montage_bytes,\n    particle_thumbnail_b64_from_row,\n    sample_plot_df_rows_for_preload,\n)\nfrom cryodrgn.dashboard.trajectory import (\n    compute_trajectory_latent_path,\n    default_trajectory_endpoints_xy,\n    direct_anchor_particle_indices_payload,\n    has_pc_columns,\n    has_umap_columns,\n    load_kmeans_center_indices,\n    parse_anchor_indices_txt,\n    parse_trajectory_request_body,\n    random_dataset_indices,\n    trajectory_anchor_mode_params,\n    trajectory_anchor_payload_from_indices,\n    trajectory_axes_from_payload,\n    trajectory_default_xy_cols,\n    trajectory_plot_axis_columns,\n    trajectory_shared_json_payload,\n    validate_trajectory_plot_axes,\n)\n\nlogger = logging.getLogger(__name__)\n\n_THIS_DIR = os.path.dirname(os.path.abspath(__file__))\n_TEMPLATE_DIR = os.path.join(_THIS_DIR, \"templates\")\n_STATIC_DIR = os.path.join(_THIS_DIR, \"static\")\n\n_TRAJECTORY_INELIGIBLE_MSG = (\n    \"Trajectory creator needs a CUDA GPU, single-particle data, \"\n    \"and weights for the current epoch.\"\n)\n_EXPLORER_VOLUMES_INELIGIBLE_MSG = (\n    \"Volume explorer needs a CUDA GPU, single-particle data, \"\n    \"and weights for the current epoch.\"\n)\n\n\n# ---------------------------------------------------------------------------\n# Small request / axis / covariate helpers used only by routes in this file\n# ---------------------------------------------------------------------------\n\n\ndef _request_json_dict() -> dict:\n    \"\"\"Return request JSON payload as a mapping, defaulting to ``{}``.\"\"\"\n    data = request.get_json(force=True, silent=True)\n    return data if isinstance(data, dict) else {}\n\n\ndef _filter_ui_scatter_max_points() -> int:\n    \"\"\"Cap for ``/api/scatter`` when ``filter_ui=1`` (env override available).\"\"\"\n    try:\n        v = int(os.environ.get(\"CRYODRGN_DASHBOARD_FILTER_MAX_POINTS\", \"500000\"))\n    except ValueError:\n        v = 500_000\n    return max(50_000, min(v, 2_000_000))\n\n\ndef _default_xy_cols(cols: list[str]) -> tuple[str, str]:\n    \"\"\"Pick sensible default X/Y axes (UMAP if available, else first two).\"\"\"\n    x = \"UMAP1\" if \"UMAP1\" in cols else cols[0]\n    y = \"UMAP2\" if \"UMAP2\" in cols else cols[min(1, len(cols) - 1)]\n    return x, y\n\n\ndef _covariate_display_name(name: str) -> str:\n    \"\"\"Human-friendly covariate names in dashboard selectors.\"\"\"\n    if name == \"labels\":\n        return \"k-means labels\"\n    return name\n\n\ndef _parse_preselect_rows_param(raw: str | None) -> tuple[list[int] | None, str | None]:\n    \"\"\"Parse ``preselect_rows`` query (comma-separated ints). Returns ``(rows, err)``.\"\"\"\n    s = (raw or \"\").strip()\n    if not s:\n        return None, None\n    try:\n        return [int(p) for p in s.split(\",\") if p.strip()][:5000], None\n    except ValueError as exc:\n        return None, f\"invalid preselect_rows: {exc}\"\n\n\ndef _redirect(endpoint: str):\n    return redirect(url_for(endpoint), code=302)\n\n\ndef _trajectory_eligibility_error(e: DashboardExperiment):\n    \"\"\"JSON 400 when the trajectory creator is not available, else ``None``.\"\"\"\n    if explorer_volumes_eligible(e):\n        return None\n    return jsonify(error=_TRAJECTORY_INELIGIBLE_MSG), 400\n\n\ndef _parse_pairplot_request(\n    e: DashboardExperiment, payload: dict\n) -> tuple[str, str, str, str]:\n    color_col = payload.get(\"color_col\") or payload.get(\"lower_color_col\")\n    if not color_col or not isinstance(color_col, str):\n        raise ValueError(\"Choose a color covariate.\")\n    if color_col not in e.plot_df.columns:\n        raise ValueError(\"Invalid color column.\")\n    if color_col in {f\"z{i}\" for i in range(int(e.z.shape[1]))}:\n        raise ValueError(\"Latent z columns cannot be used as the color covariate.\")\n    raw_diag = payload.get(\"diagonal_emb\")\n    if raw_diag is None or (isinstance(raw_diag, str) and raw_diag.strip() == \"\"):\n        diagonal_emb = \"umap\" if has_umap_columns(e) else \"pc\"\n    else:\n        diagonal_emb = str(raw_diag).lower()\n    upper_style = (payload.get(\"upper_style\") or \"scatter\").lower()\n    if diagonal_emb not in (\"pc\", \"umap\"):\n        raise ValueError(\"diagonal_emb must be pc or umap.\")\n    if upper_style not in (\"scatter\", \"hex\"):\n        raise ValueError(\"upper_style must be scatter or hex.\")\n    if diagonal_emb == \"umap\" and not has_umap_columns(e):\n        raise ValueError(\"UMAP is not available for this run.\")\n    if diagonal_emb == \"pc\" and not has_pc_columns(e):\n        raise ValueError(\"PCA components are not available.\")\n    raw_palette = payload.get(\"palette\")\n    pair_palette = normalize_continuous_palette(\n        str(raw_palette) if raw_palette is not None else None,\n    )\n    return color_col, diagonal_emb, upper_style, pair_palette\n\n\ndef _add_direct_anchor_pidx(payload: dict, p: dict, z_traj: np.ndarray) -> None:\n    \"\"\"Merge direct-anchor particle IDs into ``payload`` when applicable.\"\"\"\n    if not (p.get(\"use_anchors\") and p[\"mode\"] == \"direct\"):\n        return\n    pidx = direct_anchor_particle_indices_payload(\n        anchor_indices=p[\"anchor_indices\"],\n        interpolation_points=p[\"n_points\"],\n        n_total=int(np.asarray(z_traj).shape[0]),\n    )\n    if pidx is not None:\n        payload[\"traj_particle_indices\"] = pidx\n\n\n# ---------------------------------------------------------------------------\n# Top-level pages\n# ---------------------------------------------------------------------------\n\n\ndef index():\n    if not active_workdir(current_app):\n        return render_template(\n            \"index.html\",\n            can_images=False,\n            zdim=0,\n            show_trajectory_creator=False,\n            command_builder_only=True,\n        )\n    e: DashboardExperiment = g.dashboard_exp\n    return render_template(\n        \"index.html\",\n        can_images=e.can_preview_particles,\n        zdim=int(e.z.shape[1]),\n        show_trajectory_creator=explorer_volumes_eligible(e),\n        command_builder_only=False,\n    )\n\n\ndef command_builder_page():\n    e: DashboardExperiment | None = None\n    if active_workdir(current_app):\n        e = g.dashboard_exp\n    return render_template(\n        \"command_builder.html\",\n        **command_builder_template_kwargs(e),\n    )\n\n\ndef abinit_builder_redirect():\n    return _redirect(\"command_builder_page\")\n\n\ndef filter_page_redirect():\n    return _redirect(\"explorer\")\n\n\ndef api_save_selection():\n    e: DashboardExperiment = g.dashboard_exp\n    data = _request_json_dict()\n    rows_raw = data.get(\"rows\")\n    if not isinstance(rows_raw, list) or len(rows_raw) == 0:\n        return jsonify(error=\"No particles selected.\"), 400\n    try:\n        rows = sorted({int(r) for r in rows_raw})\n    except (TypeError, ValueError):\n        return jsonify(error=\"Invalid row list.\"), 400\n    n_df = len(e.plot_df)\n    if any(r < 0 or r >= n_df for r in rows):\n        return jsonify(error=\"Row index out of range.\"), 400\n    selected_ds = np.asarray(e.all_indices[rows], dtype=int)\n    force = bool(data.get(\"force\"))\n    save_inverse = bool(data.get(\"save_inverse\"))\n    basename = (data.get(\"basename\") or \"indices\").strip() or \"indices\"\n    basename = os.path.basename(basename)\n    if force:\n        out_base = os.path.join(e.workdir, \"indices\")\n    else:\n        sel_dir = (data.get(\"sel_dir\") or \"\").strip()\n        dir_abs = os.path.abspath(sel_dir) if sel_dir else os.path.abspath(e.workdir)\n        if not os.path.isdir(dir_abs):\n            return jsonify(error=f\"Directory does not exist: {dir_abs}\"), 400\n        out_base = os.path.join(dir_abs, basename)\n    path_main = out_base + \".pkl\"\n    path_inv = out_base + \"_inverse.pkl\"\n    parent = os.path.dirname(path_main)\n    if parent:\n        os.makedirs(parent, exist_ok=True)\n    inverse_ds = np.setdiff1d(np.asarray(e.all_indices, dtype=int), selected_ds)\n    try:\n        with open(path_main, \"wb\") as fh:\n            pickle.dump(selected_ds, fh)\n        if save_inverse:\n            with open(path_inv, \"wb\") as fh:\n                pickle.dump(inverse_ds, fh)\n    except OSError as err:\n        logger.exception(\"save selection failed\")\n        return jsonify(error=str(err)), 500\n    payload = {\"ok\": True, \"path\": path_main, \"n_selected\": int(selected_ds.size)}\n    if save_inverse:\n        payload[\"inverse_path\"] = path_inv\n    return jsonify(payload)\n\n\n# ---------------------------------------------------------------------------\n# Explorer + scatter routes\n# ---------------------------------------------------------------------------\n\n\ndef explorer():\n    e: DashboardExperiment = g.dashboard_exp\n    if not e.can_preview_particles:\n        return (\n            render_template(\n                \"no_images.html\",\n                reason=(\n                    \"Tilt-series data does not include single-particle thumbnails \"\n                    \"in this view.\"\n                ),\n            ),\n            200,\n        )\n    cols = e.numeric_columns\n    dx, dy = _default_xy_cols(cols)\n    initial_rows = load_plot_df_rows_from_plot_inds_file(\n        e, current_app.config.get(\"FILTER_PLOT_INDS\")\n    )\n    pc = int(current_app.config[\"PRELOAD_CPUS\"])\n    return render_template(\n        \"scatter_explorer.html\",\n        numeric_cols=cols,\n        covariate_display_map={c: _covariate_display_name(c) for c in cols},\n        default_x=dx,\n        default_y=dy,\n        initial_rows=initial_rows,\n        total_particles=int(len(e.all_indices)),\n        workdir=e.workdir,\n        preload_cache_time_hint=format_preload_cache_time_hint(pc),\n        show_volume_explorer=explorer_volumes_eligible(e),\n    )\n\n\ndef api_explorer_volume_media():\n    e: DashboardExperiment = g.dashboard_exp\n    if not explorer_volumes_eligible(e):\n        return jsonify(error=_EXPLORER_VOLUMES_INELIGIBLE_MSG), 400\n    data = _request_json_dict()\n    rows_raw = data.get(\"rows\")\n    if not isinstance(rows_raw, list) or len(rows_raw) == 0:\n        return jsonify(error=\"No montage rows supplied.\"), 400\n    try:\n        rows = [int(r) for r in rows_raw]\n    except (TypeError, ValueError):\n        return jsonify(error=\"Invalid row indices.\"), 400\n    if len(rows) > 64:\n        return jsonify(error=\"At most 64 montage cells are supported.\"), 400\n    mode = str(data.get(\"mode\") or \"static\").strip().lower()\n    try:\n        if mode == \"static\":\n            blobs, cache_token = generate_montage_volume_pngs(e, rows)\n            b64s = [base64.standard_b64encode(b).decode(\"ascii\") for b in blobs]\n            return jsonify(\n                ok=True,\n                format=\"png\",\n                images=b64s,\n                rows=rows,\n                volume_cache_id=cache_token,\n            )\n        if mode in (\"animate\", \"gif\"):\n            cache_id = data.get(\"volume_cache_id\")\n            if not cache_id or not isinstance(cache_id, str):\n                return (\n                    jsonify(\n                        error=\"Animate requires volume_cache_id from Generate volumes.\",\n                    ),\n                    400,\n                )\n            raw_ci = data.get(\"cell_index\")\n            if raw_ci is None:\n                return jsonify(error=\"cell_index is required for animate.\"), 400\n            try:\n                cell_index = int(raw_ci)\n            except (TypeError, ValueError):\n                return jsonify(error=\"cell_index must be an integer.\"), 400\n            gf = int(data.get(\"gif_frames\", DEFAULT_GIF_FRAMES))\n            cc = int(data.get(\"chimerax_cpus\", DEFAULT_CHIMERAX_PARALLEL))\n            gif_bytes = volume_cell_gif_from_cache(\n                cache_id,\n                cell_index,\n                rows_expected=tuple(rows),\n                gif_frames=gf,\n                chimerax_cpus=cc,\n            )\n            b64_one = base64.standard_b64encode(gif_bytes).decode(\"ascii\")\n            return jsonify(\n                ok=True,\n                format=\"gif\",\n                image=b64_one,\n                cell_index=cell_index,\n                rows=rows,\n            )\n        return jsonify(error='mode must be \"static\" or \"animate\".'), 400\n    except EnvironmentError as err:\n        return jsonify(error=str(err), need_chimerax=True), 503\n    except ValueError as err:\n        return jsonify(error=str(err)), 400\n    except Exception as err:\n        logger.exception(\"explorer volume media failed\")\n        return jsonify(error=str(err)), 500\n\n\ndef api_scatter():\n    e: DashboardExperiment = g.dashboard_exp\n    xcol = request.args.get(\"x\", e.numeric_columns[0])\n    ycol = request.args.get(\"y\", e.numeric_columns[0])\n    ccol = request.args.get(\"color\") or \"none\"\n    filter_ui = request.args.get(\"filter_ui\") == \"1\"\n    full = request.args.get(\"full\") == \"1\"\n    if xcol not in e.plot_df.columns or ycol not in e.plot_df.columns:\n        return jsonify(error=\"bad axis column\"), 400\n    if ccol != \"none\" and ccol not in e.plot_df.columns:\n        return jsonify(error=\"bad color column\"), 400\n    if filter_ui:\n        max_pts = _filter_ui_scatter_max_points()\n    elif full:\n        max_pts = None\n    else:\n        max_pts = 200_000\n    preselect_rows, pre_err = _parse_preselect_rows_param(\n        request.args.get(\"preselect_rows\"),\n    )\n    if pre_err:\n        return jsonify(error=pre_err), 400\n    marker_size = 4.0\n    raw_ms = request.args.get(\"marker_size\")\n    if raw_ms:\n        try:\n            marker_size = max(0.5, min(float(raw_ms), 20))\n        except ValueError:\n            pass\n    try:\n        js = scatter_json(\n            e,\n            xcol,\n            ycol,\n            None if ccol == \"none\" else ccol,\n            max_points=max_pts,\n            preselect_plot_df_rows=preselect_rows,\n            use_webgl=False,\n            marker_size=marker_size,\n            continuous_palette=request.args.get(\"palette\"),\n        )\n    except Exception as err:\n        logger.exception(\"scatter plot failed\")\n        return jsonify(error=str(err)), 500\n    return Response(js, mimetype=\"application/json\")\n\n\ndef latent_3d_page():\n    e: DashboardExperiment = g.dashboard_exp\n    zdim = int(e.z.shape[1])\n    if zdim < 3:\n        return (\n            render_template(\"pair_grid_need_more_cols.html\", kind=\"z3\", n=zdim),\n            200,\n        )\n    cols = e.numeric_columns\n    return render_template(\n        \"latent_3d.html\",\n        z_cols=[f\"z{i}\" for i in range(zdim)],\n        numeric_cols=cols,\n        covariate_display_map={c: _covariate_display_name(c) for c in cols},\n        default_x=\"z0\",\n        default_y=\"z1\",\n        default_z=\"z2\",\n    )\n\n\ndef api_scatter3d_z():\n    e: DashboardExperiment = g.dashboard_exp\n    xcol = request.args.get(\"x\", \"z0\")\n    ycol = request.args.get(\"y\", \"z1\")\n    zcol = request.args.get(\"z\", \"z2\")\n    ccol = request.args.get(\"color\") or \"none\"\n    if ccol != \"none\" and ccol not in e.plot_df.columns:\n        return jsonify(error=\"bad color column\"), 400\n    try:\n        js = scatter3d_z_json(\n            e,\n            xcol,\n            ycol,\n            zcol,\n            None if ccol == \"none\" else ccol,\n            continuous_palette=request.args.get(\"palette\"),\n        )\n    except ValueError as err:\n        return jsonify(error=str(err)), 400\n    except Exception as err:\n        logger.exception(\"3-D Latent Space Visualizer failed\")\n        return jsonify(error=str(err)), 500\n    return Response(js, mimetype=\"application/json\")\n\n\ndef api_latent3d_preview_png():\n    \"\"\"PNG snapshot of the 3D latent scatter (matplotlib).\"\"\"\n    e: DashboardExperiment = g.dashboard_exp\n    xcol = request.args.get(\"x\", \"z0\")\n    ycol = request.args.get(\"y\", \"z1\")\n    zcol = request.args.get(\"z\", \"z2\")\n    ccol = request.args.get(\"color\") or \"none\"\n    try:\n        elev = float(request.args.get(\"elev\", \"22\"))\n        azim = float(request.args.get(\"azim\", \"-65\"))\n    except ValueError:\n        return jsonify(error=\"elev/azim must be numeric\"), 400\n    if ccol != \"none\" and ccol not in e.plot_df.columns:\n        return jsonify(error=\"bad color column\"), 400\n    try:\n        png = scatter3d_z_preview_png(\n            e,\n            xcol,\n            ycol,\n            zcol,\n            None if ccol == \"none\" else ccol,\n            continuous_palette=request.args.get(\"palette\"),\n            elev=elev,\n            azim=azim,\n        )\n    except ValueError as err:\n        return jsonify(error=str(err)), 400\n    except Exception as err:\n        logger.exception(\"3-D latent preview PNG failed\")\n        return jsonify(error=str(err)), 500\n    return Response(png, mimetype=\"image/png\")\n\n\ndef api_preview_montage():\n    e: DashboardExperiment = g.dashboard_exp\n    raw = request.args.get(\"rows\", \"\")\n    if not raw.strip():\n        return Response(montage_bytes(e, []), mimetype=\"image/png\")\n    parts = [p.strip() for p in raw.split(\",\") if p.strip()]\n    try:\n        idxs = [int(p) for p in parts]\n    except ValueError:\n        return jsonify(error=\"rows must be integers\"), 400\n    return Response(montage_bytes(e, idxs), mimetype=\"image/png\")\n\n\ndef api_preload_images():\n    \"\"\"Return a stratified subsample of particle images as base64 JPEGs.\n\n    Selection: ~2/3 random, ~1/6 high mean distance to reference points, ~1/6\n    high nearest-neighbor distance. Use **POST** with a JSON body when\n    ``selected_rows`` is large (lasso selections); query strings hit proxy /\n    server URI length limits (414).\n    \"\"\"\n    e: DashboardExperiment = g.dashboard_exp\n    if not e.can_preview_particles:\n        return jsonify(rows=[], images=[], elapsed=0)\n\n    cols = e.plot_df.columns\n    restrict_list: list[int] | None = None\n\n    if request.method == \"POST\":\n        data = _request_json_dict()\n        xcol = str(data.get(\"x\") or \"\")\n        ycol = str(data.get(\"y\") or \"\")\n        raw_list = data.get(\"selected_rows\")\n        if raw_list is None:\n            restrict_list = None\n        elif not isinstance(raw_list, list):\n            return jsonify(error=\"selected_rows must be a JSON array of integers.\"), 400\n        else:\n            try:\n                restrict_list = [int(r) for r in raw_list]\n            except (TypeError, ValueError):\n                return (\n                    jsonify(error=\"selected_rows must be a JSON array of integers.\"),\n                    400,\n                )\n            if not restrict_list:\n                restrict_list = None\n    else:\n        xcol = request.args.get(\"x\", \"\")\n        ycol = request.args.get(\"y\", \"\")\n        raw_sel = (request.args.get(\"selected_rows\") or \"\").strip()\n        if raw_sel:\n            try:\n                restrict_list = [\n                    int(x.strip()) for x in raw_sel.split(\",\") if x.strip()\n                ]\n            except ValueError:\n                return (\n                    jsonify(error=\"selected_rows must be comma-separated integers.\"),\n                    400,\n                )\n            if not restrict_list:\n                restrict_list = None\n\n    if xcol not in cols:\n        xcol = str(cols[0])\n    if ycol not in cols:\n        ycol = str(cols[min(1, len(cols) - 1)])\n    sel_key: tuple[int, ...] | None = (\n        tuple(sorted(set(restrict_list))) if restrict_list else None\n    )\n    key = (e.epoch, e.kmeans_folder_id, xcol, ycol, sel_key)\n    if key in PRELOAD_CACHE:\n        rows, imgs, elapsed = PRELOAD_CACHE[key]\n        return jsonify(rows=rows, images=imgs, elapsed=elapsed)\n\n    t0 = time.monotonic()\n    cpus = int(current_app.config.get(\"PRELOAD_CPUS\") or 4)\n    rows, global_indices = sample_plot_df_rows_for_preload(\n        e, xcol, ycol, restrict_to_rows=restrict_list\n    )\n    if not global_indices:\n        return jsonify(rows=[], images=[], elapsed=0.0)\n\n    if cpus > 1 and len(global_indices) > cpus:\n        from concurrent.futures import ProcessPoolExecutor\n\n        chunk_sz = -(-len(global_indices) // cpus)\n        chunks = [\n            global_indices[i : i + chunk_sz]\n            for i in range(0, len(global_indices), chunk_sz)\n        ]\n        with ProcessPoolExecutor(max_workers=len(chunks)) as pool:\n            futures = [\n                pool.submit(encode_particle_batch, e.particles_path, e.datadir, ch, 96)\n                for ch in chunks\n            ]\n            imgs: list[str] = []\n            for f in futures:\n                imgs.extend(f.result())\n    else:\n        imgs = encode_particle_batch(e.particles_path, e.datadir, global_indices, 96)\n\n    elapsed = round(time.monotonic() - t0, 1)\n    PRELOAD_CACHE[key] = (rows, imgs, elapsed)\n    return jsonify(rows=rows, images=imgs, elapsed=elapsed)\n\n\n# ---------------------------------------------------------------------------\n# Pair-grid routes\n# ---------------------------------------------------------------------------\n\n\ndef pairplot_page():\n    e: DashboardExperiment = g.dashboard_exp\n    zdim = int(e.z.shape[1])\n    if zdim < 2:\n        return (\n            render_template(\"pair_grid_need_more_cols.html\", kind=\"zdim\", n=zdim),\n            200,\n        )\n    if not has_pc_columns(e):\n        return (\n            render_template(\"pair_grid_need_more_cols.html\", kind=\"pca\", n=zdim),\n            200,\n        )\n    z_names = {f\"z{i}\" for i in range(zdim)}\n    color_choices = [c for c in e.numeric_columns if c not in z_names]\n    if not color_choices:\n        return (\n            render_template(\"pair_grid_need_more_cols.html\", kind=\"numeric\", n=0),\n            200,\n        )\n    default_color = next(\n        (c for c in (\"labels\", \"znorm\", \"UMAP1\", \"PC1\") if c in color_choices),\n        color_choices[0],\n    )\n    return render_template(\n        \"pair_grid.html\",\n        color_choices=color_choices,\n        covariate_display_map={c: _covariate_display_name(c) for c in color_choices},\n        default_color=default_color,\n        has_umap=has_umap_columns(e),\n        zdim=zdim,\n        skeleton_placeholder_cells=pair_grid_skeleton_placeholder_layout(zdim),\n        pairplot_save_default_name=\"zdim_pairplot.png\",\n        pairplot_save_default_dir=os.path.join(e.workdir, f\"analyze.{e.epoch}\"),\n    )\n\n\ndef api_pairplot():\n    e: DashboardExperiment = g.dashboard_exp\n    try:\n        color_col, diagonal_emb, upper_style, palette = _parse_pairplot_request(\n            e, _request_json_dict()\n        )\n    except ValueError as err:\n        return jsonify(error=str(err)), 400\n    try:\n        png, cells = pair_grid_png(\n            e,\n            lower_color_col=color_col,\n            diagonal_emb=diagonal_emb,\n            upper_style=upper_style,\n            continuous_palette=palette,\n        )\n    except ValueError as err:\n        return jsonify(error=str(err)), 400\n    except Exception as err:\n        logger.exception(\"pair grid failed\")\n        return jsonify(error=str(err)), 500\n    return jsonify(\n        png_b64=base64.standard_b64encode(png).decode(\"ascii\"),\n        cells=cells,\n    )\n\n\ndef api_save_pairplot_png():\n    e: DashboardExperiment = g.dashboard_exp\n    payload = _request_json_dict()\n    try:\n        color_col, diagonal_emb, upper_style, palette = _parse_pairplot_request(\n            e, payload\n        )\n    except ValueError as err:\n        return jsonify(error=str(err)), 400\n\n    raw_name = str(payload.get(\"filename\") or \"zdim_pairplot.png\").strip()\n    filename = os.path.basename(raw_name) or \"zdim_pairplot.png\"\n    if not filename.lower().endswith(\".png\"):\n        filename += \".png\"\n    out_dir = os.path.join(e.workdir, f\"analyze.{e.epoch}\")\n    os.makedirs(out_dir, exist_ok=True)\n    out_path = os.path.join(out_dir, filename)\n    try:\n        png, _ = pair_grid_png(\n            e,\n            lower_color_col=color_col,\n            diagonal_emb=diagonal_emb,\n            upper_style=upper_style,\n            continuous_palette=palette,\n        )\n        with open(out_path, \"wb\") as fh:\n            fh.write(png)\n    except ValueError as err:\n        return jsonify(error=str(err)), 400\n    except Exception as err:\n        logger.exception(\"save pairplot failed\")\n        return jsonify(error=str(err)), 500\n    return jsonify(ok=True, path=out_path, filename=filename)\n\n\n# ---------------------------------------------------------------------------\n# Trajectory routes\n# ---------------------------------------------------------------------------\n\n\ndef api_default_trajectory_endpoints():\n    \"\"\"Start/end in plot space along the long axis of the point cloud (see helper).\"\"\"\n    e: DashboardExperiment = g.dashboard_exp\n    err = _trajectory_eligibility_error(e)\n    if err is not None:\n        return err\n    xcol = request.args.get(\"x\", \"\")\n    ycol = request.args.get(\"y\", \"\")\n    if xcol not in e.plot_df.columns or ycol not in e.plot_df.columns:\n        return jsonify(error=\"bad axis column\"), 400\n    try:\n        validate_trajectory_plot_axes(e, xcol, ycol)\n        start, end = default_trajectory_endpoints_xy(e, xcol, ycol)\n    except ValueError as err:\n        return jsonify(error=str(err)), 400\n    return jsonify(ok=True, start=start, end=end)\n\n\ndef trajectory_creator_page():\n    e: DashboardExperiment = g.dashboard_exp\n    if not explorer_volumes_eligible(e):\n        return (\n            render_template(\n                \"no_images.html\",\n                reason=(\n                    \"Trajectory creator needs a CUDA GPU and model weights for the \"\n                    \"current epoch.\"\n                ),\n            ),\n            200,\n        )\n    zdim = int(e.z.shape[1])\n    traj_cols = trajectory_plot_axis_columns(e)\n    color_cols = e.numeric_columns\n    dx, dy = trajectory_default_xy_cols(traj_cols, zdim)\n    cov_keys = list(dict.fromkeys(traj_cols + color_cols))\n    return render_template(\n        \"trajectory_creator.html\",\n        traj_axis_cols=traj_cols,\n        numeric_cols=color_cols,\n        covariate_display_map={c: _covariate_display_name(c) for c in cov_keys},\n        default_x=dx,\n        default_y=dy,\n        zdim=zdim,\n        exp_workdir=e.workdir,\n    )\n\n\ndef api_trajectory_save_zpath():\n    \"\"\"Write z-path text to a server-side path (defaults to ``workdir/z-path.txt``).\"\"\"\n    e: DashboardExperiment = g.dashboard_exp\n    err = _trajectory_eligibility_error(e)\n    if err is not None:\n        return err\n    data = _request_json_dict()\n    txt = data.get(\"z_path_txt\")\n    if not isinstance(txt, str):\n        return jsonify(error=\"z_path_txt must be a string\"), 400\n    raw_out_path = data.get(\"out_path\")\n    if raw_out_path is None or str(raw_out_path).strip() == \"\":\n        out_path = os.path.join(os.path.abspath(e.workdir), \"z-path.txt\")\n    else:\n        if not isinstance(raw_out_path, str):\n            return jsonify(error=\"out_path must be a string path\"), 400\n        req_path = raw_out_path.strip()\n        if not req_path:\n            return jsonify(error=\"out_path must not be empty\"), 400\n        if not req_path.lower().endswith(\".txt\"):\n            req_path = req_path + \".txt\"\n        if os.path.isabs(req_path):\n            out_path = os.path.abspath(req_path)\n        else:\n            out_path = os.path.abspath(os.path.join(e.workdir, req_path))\n    out_dir = os.path.dirname(out_path) or os.path.abspath(e.workdir)\n    try:\n        os.makedirs(out_dir, exist_ok=True)\n        with open(out_path, \"w\", encoding=\"utf-8\") as f:\n            f.write(txt)\n    except OSError as err:\n        return jsonify(error=str(err)), 500\n    return jsonify(ok=True, path=out_path)\n\n\ndef api_trajectory_save_volumes():\n    \"\"\"Save cached trajectory ``.mrc`` files into a chosen server-side folder.\"\"\"\n    e: DashboardExperiment = g.dashboard_exp\n    err = _trajectory_eligibility_error(e)\n    if err is not None:\n        return err\n    data = _request_json_dict()\n    token = str(data.get(\"volume_cache_id\", \"\") or \"\").strip()\n    out_dir = str(data.get(\"out_dir\", \"\") or \"\").strip()\n    if not token:\n        return jsonify(error=\"Missing volume_cache_id. Generate volumes first.\"), 400\n    if not out_dir:\n        return jsonify(error=\"Choose an output folder.\"), 400\n    try:\n        saved = save_cached_volumes_to_dir(\n            token, out_dir, filename_prefix=\"trajectory_volume\"\n        )\n        return jsonify(\n            ok=True, out_dir=os.path.abspath(out_dir), files=saved, n_saved=len(saved)\n        )\n    except ValueError as err:\n        return jsonify(error=str(err)), 400\n    except OSError as err:\n        return jsonify(error=str(err)), 500\n\n\ndef _trajectory_anchor_driven_json(\n    e: DashboardExperiment, anchor_indices: list[int], data: dict\n):\n    \"\"\"Shared tail for k-means/random/import anchor endpoints.\"\"\"\n    xcol, ycol = trajectory_axes_from_payload(e, data)\n    mode, n_points, max_neighbors, avg_neighbors = trajectory_anchor_mode_params(data)\n    return jsonify(\n        trajectory_anchor_payload_from_indices(\n            e,\n            anchor_indices,\n            xcol,\n            ycol,\n            mode=mode,\n            n_points=n_points,\n            max_neighbors=max_neighbors,\n            avg_neighbors=avg_neighbors,\n        )\n    )\n\n\ndef api_trajectory_import_anchors():\n    \"\"\"Import anchor indices from a server-side ``.txt`` path.\"\"\"\n    e: DashboardExperiment = g.dashboard_exp\n    err = _trajectory_eligibility_error(e)\n    if err is not None:\n        return err\n    data = _request_json_dict()\n    server_path = str(data.get(\"server_path\", \"\") or \"\").strip()\n    if not server_path:\n        return jsonify(error=\"no file path provided\"), 400\n    if not server_path.lower().endswith(\".txt\"):\n        return jsonify(error=\"select a .txt file\"), 400\n    abs_path = os.path.abspath(server_path)\n    if not os.path.isfile(abs_path):\n        return jsonify(error=\"file not found on server\"), 400\n    try:\n        from pathlib import Path as _Path\n\n        anchor_indices = parse_anchor_indices_txt(_Path(abs_path).read_bytes())\n        return _trajectory_anchor_driven_json(e, anchor_indices, data)\n    except ValueError as err:\n        return jsonify(error=str(err)), 400\n    except Exception as err:\n        logger.exception(\"trajectory anchor import failed\")\n        return jsonify(error=str(err)), 500\n\n\ndef api_list_server_files():\n    \"\"\"List directories and ``.txt`` files for the server-side file browser.\"\"\"\n    e: DashboardExperiment = g.dashboard_exp\n    req_dir = request.args.get(\"dir\", \"\").strip()\n    root = os.path.abspath(e.workdir)\n    if req_dir:\n        browse = os.path.abspath(req_dir)\n    else:\n        analyze_dir = os.path.join(root, f\"analyze.{e.epoch}\")\n        browse = analyze_dir if os.path.isdir(analyze_dir) else root\n    if not os.path.isdir(browse):\n        return jsonify(error=\"directory not found\"), 400\n    entries: list[dict] = []\n    try:\n        for name in sorted(os.listdir(browse)):\n            full = os.path.join(browse, name)\n            if os.path.isdir(full):\n                entries.append({\"name\": name, \"type\": \"dir\"})\n            elif name.lower().endswith(\".txt\"):\n                entries.append({\"name\": name, \"type\": \"file\"})\n    except PermissionError:\n        return jsonify(error=\"permission denied\"), 403\n    parent = os.path.dirname(browse) if browse != \"/\" else None\n    return jsonify(ok=True, dir=browse, parent=parent, entries=entries)\n\n\ndef api_trajectory_kmeans_centers():\n    \"\"\"Load ``kmeansK/centers_ind.txt`` for the current ``analyze.N``.\"\"\"\n    e: DashboardExperiment = g.dashboard_exp\n    err = _trajectory_eligibility_error(e)\n    if err is not None:\n        return err\n    try:\n        return _trajectory_anchor_driven_json(\n            e, load_kmeans_center_indices(e), _request_json_dict()\n        )\n    except ValueError as err:\n        return jsonify(error=str(err)), 400\n    except Exception as err:\n        logger.exception(\"trajectory k-means centers failed\")\n        return jsonify(error=str(err)), 500\n\n\ndef api_trajectory_random_indices():\n    \"\"\"Choose up to 10 random dataset indices (fewer if the stack is smaller).\"\"\"\n    e: DashboardExperiment = g.dashboard_exp\n    err = _trajectory_eligibility_error(e)\n    if err is not None:\n        return err\n    try:\n        return _trajectory_anchor_driven_json(\n            e, random_dataset_indices(e, 10), _request_json_dict()\n        )\n    except ValueError as err:\n        return jsonify(error=str(err)), 400\n    except Exception as err:\n        logger.exception(\"trajectory random indices failed\")\n        return jsonify(error=str(err)), 500\n\n\ndef api_trajectory_coords():\n    \"\"\"Latent z along the trajectory line (no ChimeraX / volume decode).\"\"\"\n    e: DashboardExperiment = g.dashboard_exp\n    err = _trajectory_eligibility_error(e)\n    if err is not None:\n        return err\n    try:\n        p = parse_trajectory_request_body(e, _request_json_dict())\n    except ValueError as err:\n        return jsonify(error=str(err)), 400\n    try:\n        z_traj, traj_rows, traj_xy = compute_trajectory_latent_path(e, p)\n        payload = trajectory_shared_json_payload(\n            e,\n            z_traj,\n            traj_rows,\n            traj_xy,\n            mode=p[\"mode\"],\n            n_points=p[\"n_points\"],\n            xcol=p[\"xcol\"],\n            ycol=p[\"ycol\"],\n        )\n        _add_direct_anchor_pidx(payload, p, z_traj)\n        return jsonify(payload)\n    except ValueError as err:\n        return jsonify(error=str(err)), 400\n    except Exception as err:\n        logger.exception(\"trajectory coords failed\")\n        return jsonify(error=str(err)), 500\n\n\ndef api_trajectory_volumes():\n    e: DashboardExperiment = g.dashboard_exp\n    err = _trajectory_eligibility_error(e)\n    if err is not None:\n        return err\n    try:\n        p = parse_trajectory_request_body(e, _request_json_dict())\n    except ValueError as err:\n        return jsonify(error=str(err)), 400\n    try:\n        z_traj, traj_rows, traj_xy = compute_trajectory_latent_path(e, p)\n        blobs, cache_token = generate_trajectory_volume_pngs(e, z_traj)\n        payload = trajectory_shared_json_payload(\n            e,\n            z_traj,\n            traj_rows,\n            traj_xy,\n            mode=p[\"mode\"],\n            n_points=p[\"n_points\"],\n            xcol=p[\"xcol\"],\n            ycol=p[\"ycol\"],\n        )\n        _add_direct_anchor_pidx(payload, p, z_traj)\n        payload[\"images\"] = [\n            base64.standard_b64encode(b).decode(\"ascii\") for b in blobs\n        ]\n        payload[\"volume_cache_id\"] = cache_token\n        if traj_rows is not None and p[\"mode\"] in (\"nearest\", \"graph\"):\n            payload[\"particle_thumbs\"] = [\n                particle_thumbnail_b64_from_row(e, int(r)) for r in traj_rows\n            ]\n        return jsonify(payload)\n    except EnvironmentError as err:\n        return jsonify(error=str(err), need_chimerax=True), 503\n    except ValueError as err:\n        return jsonify(error=str(err)), 400\n    except Exception as err:\n        logger.exception(\"trajectory volume generation failed\")\n        return jsonify(error=str(err)), 500\n\n\n# ---------------------------------------------------------------------------\n# App factory + route table\n# ---------------------------------------------------------------------------\n\n\n_ROUTES = (\n    (\"/api/set_epoch\", api_set_epoch, (\"POST\",)),\n    (\"/api/set_workdir\", api_set_workdir, (\"POST\",)),\n    (\"/\", index, (\"GET\",)),\n    (\"/command-builder\", command_builder_page, (\"GET\",)),\n    (\"/abinit-builder\", abinit_builder_redirect, (\"GET\",)),\n    (\"/filter\", filter_page_redirect, (\"GET\",)),\n    (\"/api/save_selection\", api_save_selection, (\"POST\",)),\n    (\"/explorer\", explorer, (\"GET\",)),\n    (\"/api/explorer_volume_media\", api_explorer_volume_media, (\"POST\",)),\n    (\"/api/scatter\", api_scatter, (\"GET\",)),\n    (\"/latent-3d\", latent_3d_page, (\"GET\",)),\n    (\"/api/scatter3d_z\", api_scatter3d_z, (\"GET\",)),\n    (\"/api/latent3d_preview.png\", api_latent3d_preview_png, (\"GET\",)),\n    (\"/api/preview_montage\", api_preview_montage, (\"GET\",)),\n    (\"/api/preload_images\", api_preload_images, (\"GET\", \"POST\")),\n    (\"/pairplot\", pairplot_page, (\"GET\",)),\n    (\"/api/pairplot\", api_pairplot, (\"POST\",)),\n    (\"/api/save_pairplot_png\", api_save_pairplot_png, (\"POST\",)),\n    (\"/trajectory\", trajectory_creator_page, (\"GET\",)),\n    (\"/api/trajectory_volumes\", api_trajectory_volumes, (\"POST\",)),\n    (\"/api/trajectory_coords\", api_trajectory_coords, (\"POST\",)),\n    (\"/api/trajectory_save_zpath\", api_trajectory_save_zpath, (\"POST\",)),\n    (\"/api/trajectory_save_volumes\", api_trajectory_save_volumes, (\"POST\",)),\n    (\"/api/trajectory_import_anchors\", api_trajectory_import_anchors, (\"POST\",)),\n    (\"/api/list_server_files\", api_list_server_files, (\"GET\",)),\n    (\"/api/trajectory_kmeans_centers\", api_trajectory_kmeans_centers, (\"POST\",)),\n    (\"/api/trajectory_random_indices\", api_trajectory_random_indices, (\"POST\",)),\n    (\"/api/default_trajectory_endpoints\", api_default_trajectory_endpoints, (\"GET\",)),\n)\n\n\ndef create_app(\n    workdir: str | None,\n    epoch: int = -1,\n    kmeans: int = -1,\n    filter_plot_inds: str | None = None,\n    cpus: int = 4,\n) -> Flask:\n    app = Flask(\n        __name__,\n        template_folder=_TEMPLATE_DIR,\n        static_folder=_STATIC_DIR,\n        static_url_path=\"/static\",\n    )\n    app.jinja_env.filters[\"abbrev_middle\"] = abbrev_middle\n    app.config[\"PRELOAD_CPUS\"] = max(1, cpus)\n    app.secret_key = os.environ.get(\n        \"CRYODRGN_DASHBOARD_SECRET\", \"cryodrgn-dashboard-dev-key\"\n    )\n    command_builder_only = workdir is None\n    app.config[\"COMMAND_BUILDER_ONLY\"] = command_builder_only\n    app.config[\"DASHBOARD_DISCOVERY_CWD\"] = os.getcwd()\n    discovered = discover_cryodrgn_workdirs(os.getcwd()) if command_builder_only else []\n    app.config[\"DASHBOARD_DISCOVERED_WORKDIRS\"] = discovered\n    app.config[\"DASHBOARD_DISCOVERY_BOOT_ID\"] = (\n        str(uuid.uuid4()) if command_builder_only and discovered else None\n    )\n    app.before_request(bind_dashboard_exp)\n\n    if command_builder_only:\n        app.config[\"DASHBOARD_WORKDIR\"] = None\n        app.config[\"DASHBOARD_KMEANS\"] = -1\n        app.config[\"DASHBOARD_EPOCHS\"] = [0]\n        app.config[\"DASHBOARD_START_EPOCH\"] = 0\n        app.config[\"FILTER_PLOT_INDS\"] = None\n        app.context_processor(inject_meta_command_builder_only)\n    else:\n        workdir = os.path.abspath(workdir)\n        epochs = list_z_epochs(workdir)\n        if not epochs:\n            raise ValueError(\n                f\"No analyzed epochs under {workdir!r} — need z.N.pkl and analyze.N/ \"\n                \"(run `cryodrgn analyze` first).\"\n            )\n        start_epoch = epoch if epoch != -1 else max(epochs)\n        if start_epoch not in epochs:\n            start_epoch = max(epochs)\n        app.config[\"DASHBOARD_WORKDIR\"] = workdir\n        app.config[\"DASHBOARD_KMEANS\"] = kmeans\n        app.config[\"DASHBOARD_EPOCHS\"] = epochs\n        app.config[\"DASHBOARD_START_EPOCH\"] = start_epoch\n        app.config[\"FILTER_PLOT_INDS\"] = filter_plot_inds\n        app.context_processor(inject_meta)\n\n    for rule, view_func, methods in _ROUTES:\n        app.add_url_rule(rule, view_func=view_func, methods=list(methods))\n    return app\n\n\ndef run_server(\n    workdir: str | None,\n    epoch: int = -1,\n    kmeans: int = -1,\n    plot_inds: str | None = None,\n    host: str = \"127.0.0.1\",\n    port: int = 5050,\n    debug: bool = False,\n    cpus: int = 4,\n) -> None:\n    app = create_app(\n        workdir=workdir,\n        epoch=epoch,\n        kmeans=kmeans,\n        filter_plot_inds=plot_inds,\n        cpus=cpus,\n    )\n    app.run(host=host, port=port, debug=debug, threaded=True)\n"
  },
  {
    "path": "cryodrgn/dashboard/bench_plot_interfaces.py",
    "content": "#!/usr/bin/env python3\n\"\"\"Time initial plot payloads for each dashboard analysis view (same paths as the Flask app).\n\nUsage::\n    python -m cryodrgn.dashboard.bench_plot_interfaces /path/to/train_outdir\n\nUses CRYODRGN_DASHBOARD_FILTER_MAX_POINTS like ``/api/scatter?filter_ui=1``.\n\"\"\"\nfrom __future__ import annotations\n\nimport argparse\nimport cProfile\nimport io\nimport os\nimport pstats\nimport sys\nimport time\n\n\ndef main() -> int:\n    p = argparse.ArgumentParser(description=__doc__)\n    p.add_argument(\"workdir\", help=\"training output directory (with analyze.N/)\")\n    p.add_argument(\n        \"--profile-pairplot\",\n        action=\"store_true\",\n        help=\"print cProfile top functions for pair_grid_png only\",\n    )\n    args = p.parse_args()\n\n    workdir = os.path.abspath(args.workdir)\n    os.environ.setdefault(\"CRYODRGN_DASHBOARD_FILTER_MAX_POINTS\", \"500000\")\n\n    from cryodrgn.dashboard.data import list_z_epochs, load_experiment\n    from cryodrgn.dashboard.plots import (\n        pair_grid_png,\n        scatter3d_z_json,\n        scatter_json,\n    )\n\n    epochs = list_z_epochs(workdir)\n    if not epochs:\n        print(\"No epochs with analyze.N/ found.\", file=sys.stderr)\n        return 1\n    ep = max(epochs)\n\n    def bench(name: str, fn) -> None:\n        t0 = time.perf_counter()\n        out = fn()\n        dt = time.perf_counter() - t0\n        extra = \"\"\n        if isinstance(out, str):\n            extra = f\"  JSON {len(out) / 1e6:.2f} MB\"\n        elif isinstance(out, tuple) and out and isinstance(out[0], bytes):\n            extra = f\"  PNG {len(out[0]) / 1e6:.2f} MB\"\n        print(f\"  {name:42s} {dt:7.3f}s{extra}\")\n\n    def run_round(label: str) -> None:\n        print(f\"\\n=== {label} ===\")\n        t0 = time.perf_counter()\n        exp = load_experiment(workdir, ep, kmeans=-1)\n        print(\n            f\"load_experiment(epoch={ep}): \"\n            f\"{time.perf_counter() - t0:.3f}s  \"\n            f\"(rows={len(exp.plot_df):,}, zdim={int(exp.z.shape[1])})\"\n        )\n\n        cols = exp.numeric_columns\n        x = \"UMAP1\" if \"UMAP1\" in cols else cols[0]\n        y = \"UMAP2\" if \"UMAP2\" in cols else cols[min(1, len(cols) - 1)]\n\n        bench(\n            \"Scatter (explorer, 120k cap, canvas)\",\n            lambda: scatter_json(exp, x, y, None, 120_000, use_webgl=False),\n        )\n        max_f = int(\n            os.environ.get(\n                \"CRYODRGN_DASHBOARD_FILTER_MAX_POINTS\",\n                \"500000\",\n            )\n        )\n        bench(\n            f\"Scatter (filter_ui=1, {max_f:,} cap, canvas)\",\n            lambda: scatter_json(exp, x, y, None, max_f, use_webgl=False),\n        )\n        if int(exp.z.shape[1]) >= 3:\n            bench(\n                \"3D latent (z0,z1,z2, 120k cap)\",\n                lambda: scatter3d_z_json(\n                    exp,\n                    \"z0\",\n                    \"z1\",\n                    \"z2\",\n                    None,\n                    120_000,\n                ),\n            )\n        color = next(\n            (\n                c\n                for c in (\"labels\", \"znorm\", \"UMAP1\", \"PC1\")\n                if c in exp.plot_df.columns\n            ),\n            cols[0],\n        )\n        diag = (\n            \"umap\" if exp.umap is not None and \"UMAP1\" in exp.plot_df.columns else \"pc\"\n        )\n        bench(\n            \"Pair grid PNG (default-ish color)\",\n            lambda: pair_grid_png(\n                exp,\n                lower_color_col=color,\n                diagonal_emb=diag,\n                upper_style=\"scatter\",\n            ),\n        )\n\n    run_round(\"Cold (fresh load_experiment per round)\")\n    run_round(\"Warm (second round, new load_experiment — filesystem cache)\")\n\n    if args.profile_pairplot:\n        exp = load_experiment(workdir, ep, kmeans=-1)\n        color = next(\n            (\n                c\n                for c in (\"labels\", \"znorm\", \"UMAP1\", \"PC1\")\n                if c in exp.plot_df.columns\n            ),\n            exp.numeric_columns[0],\n        )\n        diag = (\n            \"umap\" if exp.umap is not None and \"UMAP1\" in exp.plot_df.columns else \"pc\"\n        )\n        pr = cProfile.Profile()\n        pr.enable()\n        pair_grid_png(\n            exp,\n            lower_color_col=color,\n            diagonal_emb=diag,\n            upper_style=\"scatter\",\n        )\n        pr.disable()\n        buf = io.StringIO()\n        pstats.Stats(pr, stream=buf).sort_stats(\n            pstats.SortKey.CUMULATIVE,\n        ).print_stats(25)\n        print(\"\\n=== cProfile: pair_grid_png (top 25 cumulative) ===\\n\")\n        print(buf.getvalue())\n\n    return 0\n\n\nif __name__ == \"__main__\":\n    raise SystemExit(main())\n"
  },
  {
    "path": "cryodrgn/dashboard/command_builder_cli_help.py",
    "content": "\"\"\"Extract argparse ``help=`` strings from command modules without importing them.\n\n``abinit`` and training commands import ``torch`` at module level; parsing the\n``.py`` files with :mod:`ast` keeps the dashboard importable in minimal envs.\n\"\"\"\n\nfrom __future__ import annotations\n\nimport ast\nfrom pathlib import Path\nfrom typing import Any\n\n\ndef _string_from_ast(node: ast.expr | None) -> str | None:\n    if node is None:\n        return None\n    if isinstance(node, ast.Constant) and isinstance(node.value, str):\n        return node.value\n    if isinstance(node, ast.BinOp) and isinstance(node.op, ast.Add):\n        left = _string_from_ast(node.left)\n        right = _string_from_ast(node.right)\n        if left is not None and right is not None:\n            return left + right\n        return None\n    if isinstance(node, ast.JoinedStr):\n        parts: list[str] = []\n        for v in node.values:\n            if isinstance(v, ast.Constant) and isinstance(v.value, str):\n                parts.append(v.value)\n            else:\n                return None\n        return \"\".join(parts)\n    return None\n\n\ndef _flags_and_positional_from_add_argument(\n    call: ast.Call,\n) -> tuple[list[str], str | None]:\n    \"\"\"Return (option_strings, first_positional_name).\n\n    Positional names (e.g. ``particles``) are stored in the map for required\n    fields that are not introduced with ``-``.\n    \"\"\"\n    opts: list[str] = []\n    first_plain: str | None = None\n    for arg in call.args:\n        s = _string_from_ast(arg)\n        if s is None:\n            continue\n        if s.startswith(\"-\"):\n            opts.append(s)\n        elif first_plain is None:\n            first_plain = s\n    return opts, first_plain\n\n\ndef _help_from_add_argument(call: ast.Call) -> str | None:\n    for kw in call.keywords:\n        if kw.arg == \"help\":\n            return _string_from_ast(kw.value)\n    return None\n\n\ndef help_map_from_command_py(path: Path) -> dict[str, str]:\n    \"\"\"Map each option string (e.g. ``--load``, ``-n``) to its help text.\"\"\"\n    text = path.read_text(encoding=\"utf-8\")\n    tree = ast.parse(text, filename=str(path))\n    m: dict[str, str] = {}\n    for node in ast.walk(tree):\n        if not isinstance(node, ast.Call):\n            continue\n        fn = node.func\n        if not isinstance(fn, ast.Attribute) or fn.attr != \"add_argument\":\n            continue\n        opts, pos_name = _flags_and_positional_from_add_argument(node)\n        h = _help_from_add_argument(node)\n        if not h or (not opts and not pos_name):\n            continue\n        h_norm = \" \".join(h.split())\n        for opt in opts:\n            m.setdefault(opt, h_norm)\n        if pos_name:\n            m.setdefault(pos_name, h_norm)\n    return m\n\n\ndef attach_help_to_groups(\n    help_map: dict[str, str],\n    groups: list[dict[str, Any]],\n) -> None:\n    \"\"\"Set ``help`` on each arg dict in *groups* when a CLI flag matches *help_map*.\"\"\"\n    for g in groups:\n        for a in g[\"args\"]:\n            w = a.get(\"w\")\n            if w == \"no_amp\":\n                t = help_map.get(\"--no-amp\")\n                if t:\n                    a[\"help\"] = t\n                continue\n            for c in a.get(\"cli\") or []:\n                t = help_map.get(c)\n                if t:\n                    a[\"help\"] = t\n                    break\n\n\ndef load_cli_help_maps() -> dict[str, dict[str, str]]:\n    cmd_dir = Path(__file__).resolve().parent.parent / \"commands\"\n    out: dict[str, dict[str, str]] = {}\n    for name in (\"abinit\", \"train_vae\", \"train_nn\", \"train_dec\"):\n        p = cmd_dir / f\"{name}.py\"\n        if p.is_file():\n            out[name] = help_map_from_command_py(p)\n    return out\n"
  },
  {
    "path": "cryodrgn/dashboard/command_builder_data.py",
    "content": "\"\"\"Structured optional-arg groups for the dashboard command builder.\n\nMirrors ``add_argument_group`` titles and flags from:\n``cryodrgn.commands.abinit``, ``train_vae``, ``train_nn``, ``train_dec``.\n``--ctf`` and ``--datadir`` are rendered in the template (required row and\ntop-row dataset column), not listed here. Other required fields are template-only.\n\"\"\"\n\nfrom __future__ import annotations\n\nfrom typing import Any\n\nfrom cryodrgn.dashboard.command_builder_cli_help import (\n    attach_help_to_groups,\n    load_cli_help_maps,\n)\n\n# Widget kinds:\n#   text, number, select — value optional; omit from command if empty\n#   flag_true — append cli[0] when checked\n#   flag_false — append cli[0] when unchecked (default-on feature disabled)\n#   no_amp — checked = omit (use AMP); unchecked = --no-amp\n#   norm2 — two text fields id + \"_a\" and id + \"_b\" (values after the flag)\n\nArg = dict[str, Any]\n\nGroup = dict[str, Any]\n\nSchema = dict[str, list[Group]]\n\n\ndef _g(title: str, args: list[Arg]) -> Group:\n    return {\"title\": title, \"args\": args}\n\n\nABINIT_GROUPS: list[Group] = [\n    _g(\n        \"Checkpoint & seed\",\n        [\n            {\"id\": \"ab_load\", \"cli\": [\"--load\"], \"w\": \"text\"},\n            {\"id\": \"ab_load_poses\", \"cli\": [\"--load-poses\"], \"w\": \"text\"},\n            {\"id\": \"ab_seed\", \"cli\": [\"--seed\"], \"w\": \"number\"},\n            {\"id\": \"ab_verbose\", \"cli\": [\"-v\"], \"w\": \"flag_true\"},\n        ],\n    ),\n    _g(\n        \"Dataset loading\",\n        [\n            {\"id\": \"ab_ind\", \"cli\": [\"--ind\"], \"w\": \"text\"},\n            {\"id\": \"ab_relion31\", \"cli\": [\"--relion31\"], \"w\": \"flag_true\"},\n            {\"id\": \"ab_uninvert\", \"cli\": [\"--uninvert-data\"], \"w\": \"flag_true\"},\n            {\"id\": \"ab_lazy\", \"cli\": [\"--lazy\"], \"w\": \"flag_true\"},\n            {\n                \"id\": \"ab_max_threads\",\n                \"cli\": [\"--max-threads\"],\n                \"w\": \"number\",\n                \"placeholder\": \"16\",\n            },\n        ],\n    ),\n    _g(\n        \"Logging\",\n        [\n            {\n                \"id\": \"ab_log_interval\",\n                \"cli\": [\"--log-interval\"],\n                \"w\": \"number\",\n                \"placeholder\": \"10000\",\n            },\n            {\n                \"id\": \"ab_checkpoint\",\n                \"cli\": [\"--checkpoint\"],\n                \"w\": \"number\",\n                \"placeholder\": \"5\",\n            },\n            {\"id\": \"ab_verbose_time\", \"cli\": [\"--verbose-time\"], \"w\": \"flag_true\"},\n        ],\n    ),\n    _g(\n        \"Training parameters\",\n        [\n            {\n                \"id\": \"ab_n\",\n                \"cli\": [\"-n\", \"--num-epochs\"],\n                \"w\": \"number\",\n                \"placeholder\": \"30\",\n            },\n            {\n                \"id\": \"ab_epochs_pose_search\",\n                \"cli\": [\"--epochs-pose-search\"],\n                \"w\": \"number\",\n            },\n            {\n                \"id\": \"ab_n_imgs_pose_search\",\n                \"cli\": [\"--n-imgs-pose-search\"],\n                \"w\": \"number\",\n            },\n            {\"id\": \"ab_epochs_sgd\", \"cli\": [\"--epochs-sgd\"], \"w\": \"number\"},\n            {\n                \"id\": \"ab_pose_only_phase\",\n                \"cli\": [\"--pose-only-phase\"],\n                \"w\": \"number\",\n                \"placeholder\": \"0\",\n            },\n            {\"id\": \"ab_shuffle\", \"cli\": [\"--no-shuffle\"], \"w\": \"flag_false\"},\n            {\n                \"id\": \"ab_num_workers\",\n                \"cli\": [\"--num-workers\"],\n                \"w\": \"number\",\n                \"placeholder\": \"2\",\n            },\n            {\n                \"id\": \"ab_shuffler_size\",\n                \"cli\": [\"--shuffler-size\"],\n                \"w\": \"number\",\n                \"placeholder\": \"32768\",\n            },\n            {\"id\": \"ab_multigpu\", \"cli\": [\"--multigpu\"], \"w\": \"flag_true\"},\n            {\"id\": \"ab_use_amp\", \"w\": \"no_amp\"},\n            {\n                \"id\": \"ab_batch_size_hps\",\n                \"cli\": [\"--batch-size-hps\"],\n                \"w\": \"number\",\n                \"placeholder\": \"16\",\n            },\n            {\n                \"id\": \"ab_batch_size_known_poses\",\n                \"cli\": [\"--batch-size-known-poses\"],\n                \"w\": \"number\",\n                \"placeholder\": \"64\",\n            },\n            {\n                \"id\": \"ab_batch_size_sgd\",\n                \"cli\": [\"--batch-size-sgd\"],\n                \"w\": \"number\",\n                \"placeholder\": \"128\",\n            },\n        ],\n    ),\n    _g(\n        \"Optimizers\",\n        [\n            {\"id\": \"ab_lr\", \"cli\": [\"--lr\"], \"w\": \"text\", \"placeholder\": \"1e-4\"},\n            {\n                \"id\": \"ab_lr_pose_table\",\n                \"cli\": [\"--lr-pose-table\"],\n                \"w\": \"text\",\n                \"placeholder\": \"1e-3\",\n            },\n            {\n                \"id\": \"ab_lr_conf_table\",\n                \"cli\": [\"--lr-conf-table\"],\n                \"w\": \"text\",\n                \"placeholder\": \"1e-2\",\n            },\n            {\n                \"id\": \"ab_lr_conf_encoder\",\n                \"cli\": [\"--lr-conf-encoder\"],\n                \"w\": \"text\",\n                \"placeholder\": \"1e-4\",\n            },\n            {\"id\": \"ab_wd\", \"cli\": [\"--wd\"], \"w\": \"text\", \"placeholder\": \"0\"},\n            {\n                \"id\": \"ab_hypervolume_optimizer_type\",\n                \"cli\": [\"--hypervolume-optimizer-type\"],\n                \"w\": \"select\",\n                \"choices\": [\"adam\"],\n            },\n            {\n                \"id\": \"ab_pose_table_optimizer_type\",\n                \"cli\": [\"--pose-table-optimizer-type\"],\n                \"w\": \"select\",\n                \"choices\": [\"adam\", \"lbfgs\"],\n            },\n            {\n                \"id\": \"ab_conf_table_optimizer_type\",\n                \"cli\": [\"--conf-table-optimizer-type\"],\n                \"w\": \"select\",\n                \"choices\": [\"adam\", \"lbfgs\"],\n            },\n            {\n                \"id\": \"ab_conf_encoder_optimizer_type\",\n                \"cli\": [\"--conf-encoder-optimizer-type\"],\n                \"w\": \"select\",\n                \"choices\": [\"adam\"],\n            },\n        ],\n    ),\n    _g(\n        \"Masking\",\n        [\n            {\n                \"id\": \"ab_output_mask\",\n                \"cli\": [\"--output-mask\"],\n                \"w\": \"select\",\n                \"choices\": [\"circ\", \"frequency_marching\"],\n            },\n            {\n                \"id\": \"ab_add_one_frequency_every\",\n                \"cli\": [\"--add-one-frequency-every\"],\n                \"w\": \"number\",\n                \"placeholder\": \"100000\",\n            },\n            {\n                \"id\": \"ab_n_frequencies_per_epoch\",\n                \"cli\": [\"--n-frequencies-per-epoch\"],\n                \"w\": \"number\",\n                \"placeholder\": \"10\",\n            },\n            {\"id\": \"ab_max_freq\", \"cli\": [\"--max-freq\"], \"w\": \"number\"},\n            {\n                \"id\": \"ab_window_radius_gt_real\",\n                \"cli\": [\"--window-radius-gt-real\"],\n                \"w\": \"text\",\n                \"placeholder\": \"0.85\",\n            },\n        ],\n    ),\n    _g(\n        \"Losses\",\n        [\n            {\n                \"id\": \"ab_beta_conf\",\n                \"cli\": [\"--beta-conf\"],\n                \"w\": \"text\",\n                \"placeholder\": \"0\",\n            },\n            {\n                \"id\": \"ab_trans_l1_regularizer\",\n                \"cli\": [\"--trans-l1-regularizer\"],\n                \"w\": \"text\",\n                \"placeholder\": \"0\",\n            },\n            {\n                \"id\": \"ab_l2_smoothness_regularizer\",\n                \"cli\": [\"--l2-smoothness-regularizer\"],\n                \"w\": \"text\",\n                \"placeholder\": \"0\",\n            },\n        ],\n    ),\n    _g(\n        \"Z / heterogeneity\",\n        [\n            {\n                \"id\": \"ab_variational_het\",\n                \"cli\": [\"--variational-het\"],\n                \"w\": \"flag_true\",\n            },\n            {\n                \"id\": \"ab_std_z_init\",\n                \"cli\": [\"--std-z-init\"],\n                \"w\": \"text\",\n                \"placeholder\": \"0.1\",\n            },\n            {\n                \"id\": \"ab_use_conf_encoder\",\n                \"cli\": [\"--use-conf-encoder\"],\n                \"w\": \"flag_true\",\n            },\n            {\n                \"id\": \"ab_depth_cnn\",\n                \"cli\": [\"--depth-cnn\"],\n                \"w\": \"number\",\n                \"placeholder\": \"5\",\n            },\n            {\n                \"id\": \"ab_channels_cnn\",\n                \"cli\": [\"--channels-cnn\"],\n                \"w\": \"number\",\n                \"placeholder\": \"32\",\n            },\n            {\n                \"id\": \"ab_kernel_size_cnn\",\n                \"cli\": [\"--kernel-size-cnn\"],\n                \"w\": \"number\",\n                \"placeholder\": \"3\",\n            },\n            {\n                \"id\": \"ab_resolution_encoder\",\n                \"cli\": [\"--resolution-encoder\"],\n                \"w\": \"number\",\n            },\n        ],\n    ),\n    _g(\n        \"Hypervolume\",\n        [\n            {\n                \"id\": \"ab_explicit_volume\",\n                \"cli\": [\"--explicit-volume\"],\n                \"w\": \"flag_true\",\n            },\n            {\"id\": \"ab_layers\", \"cli\": [\"--layers\"], \"w\": \"number\", \"placeholder\": \"3\"},\n            {\"id\": \"ab_dim\", \"cli\": [\"--dim\"], \"w\": \"number\", \"placeholder\": \"256\"},\n            {\n                \"id\": \"ab_pe_type\",\n                \"cli\": [\"--pe-type\"],\n                \"w\": \"select\",\n                \"choices\": [\"gaussian\"],\n            },\n            {\n                \"id\": \"ab_pe_dim\",\n                \"cli\": [\"--pe-dim\"],\n                \"w\": \"number\",\n                \"placeholder\": \"64\",\n            },\n            {\n                \"id\": \"ab_feat_sigma\",\n                \"cli\": [\"--feat-sigma\"],\n                \"w\": \"text\",\n                \"placeholder\": \"0.5\",\n            },\n            {\n                \"id\": \"ab_hypervolume_domain\",\n                \"cli\": [\"--hypervolume-domain\"],\n                \"w\": \"select\",\n                \"choices\": [\"hartley\"],\n            },\n            {\n                \"id\": \"ab_pe_type_conf\",\n                \"cli\": [\"--pe-type-conf\"],\n                \"w\": \"select\",\n                \"choices\": [\"\", \"geom\"],\n                \"labels\": [\"(default None)\", \"geom\"],\n            },\n            {\"id\": \"ab_initial_conf\", \"cli\": [\"--initial-conf\"], \"w\": \"text\"},\n        ],\n    ),\n    _g(\n        \"Pretrain\",\n        [\n            {\n                \"id\": \"ab_n_imgs_pretrain\",\n                \"cli\": [\"--n-imgs-pretrain\"],\n                \"w\": \"number\",\n                \"placeholder\": \"10000\",\n            },\n        ],\n    ),\n    _g(\n        \"Pose search\",\n        [\n            {\n                \"id\": \"ab_l_start\",\n                \"cli\": [\"--l-start\"],\n                \"w\": \"number\",\n                \"placeholder\": \"12\",\n            },\n            {\"id\": \"ab_l_end\", \"cli\": [\"--l-end\"], \"w\": \"number\", \"placeholder\": \"32\"},\n            {\"id\": \"ab_niter\", \"cli\": [\"--niter\"], \"w\": \"number\", \"placeholder\": \"4\"},\n            {\n                \"id\": \"ab_t_extent\",\n                \"cli\": [\"--t-extent\"],\n                \"w\": \"text\",\n                \"placeholder\": \"20.0\",\n            },\n            {\n                \"id\": \"ab_t_ngrid\",\n                \"cli\": [\"--t-ngrid\"],\n                \"w\": \"number\",\n                \"placeholder\": \"7\",\n            },\n            {\n                \"id\": \"ab_t_xshift\",\n                \"cli\": [\"--t-xshift\"],\n                \"w\": \"text\",\n                \"placeholder\": \"0.0\",\n            },\n            {\n                \"id\": \"ab_t_yshift\",\n                \"cli\": [\"--t-yshift\"],\n                \"w\": \"text\",\n                \"placeholder\": \"0.0\",\n            },\n            {\n                \"id\": \"ab_no_trans_search_at_pose_search\",\n                \"cli\": [\"--no-trans-search-at-pose-search\"],\n                \"w\": \"flag_true\",\n            },\n            {\n                \"id\": \"ab_nkeptposes\",\n                \"cli\": [\"--nkeptposes\"],\n                \"w\": \"number\",\n                \"placeholder\": \"8\",\n            },\n            {\n                \"id\": \"ab_base_healpy\",\n                \"cli\": [\"--base-healpy\"],\n                \"w\": \"number\",\n                \"placeholder\": \"2\",\n            },\n            {\"id\": \"ab_no_trans\", \"cli\": [\"--no-trans\"], \"w\": \"flag_true\"},\n        ],\n    ),\n    _g(\n        \"Normalization & analysis\",\n        [\n            {\"id\": \"ab_norm\", \"cli\": [\"--norm\"], \"w\": \"norm2\"},\n            {\"id\": \"ab_no_analysis\", \"cli\": [\"--no-analysis\"], \"w\": \"flag_false\"},\n        ],\n    ),\n]\n\nTRAIN_VAE_GROUPS: list[Group] = [\n    _g(\n        \"I/O & logging\",\n        [\n            {\"id\": \"vae_load\", \"cli\": [\"--load\"], \"w\": \"text\"},\n            {\"id\": \"vae_no_analysis\", \"cli\": [\"--no-analysis\"], \"w\": \"flag_false\"},\n            {\n                \"id\": \"vae_checkpoint\",\n                \"cli\": [\"--checkpoint\"],\n                \"w\": \"number\",\n                \"placeholder\": \"1\",\n            },\n            {\n                \"id\": \"vae_log_interval\",\n                \"cli\": [\"--log-interval\"],\n                \"w\": \"number\",\n                \"placeholder\": \"1000\",\n            },\n            {\"id\": \"vae_verbose\", \"cli\": [\"-v\"], \"w\": \"flag_true\"},\n            {\"id\": \"vae_seed\", \"cli\": [\"--seed\"], \"w\": \"number\"},\n            {\"id\": \"vae_shuffle_seed\", \"cli\": [\"--shuffle-seed\"], \"w\": \"number\"},\n        ],\n    ),\n    _g(\n        \"Dataset loading\",\n        [\n            {\"id\": \"vae_ind\", \"cli\": [\"--ind\"], \"w\": \"text\"},\n            {\"id\": \"vae_uninvert\", \"cli\": [\"--uninvert-data\"], \"w\": \"flag_true\"},\n            {\"id\": \"vae_window\", \"cli\": [\"--no-window\"], \"w\": \"flag_false\"},\n            {\n                \"id\": \"vae_window_r\",\n                \"cli\": [\"--window-r\"],\n                \"w\": \"text\",\n                \"placeholder\": \"0.85\",\n            },\n            {\"id\": \"vae_lazy\", \"cli\": [\"--lazy\"], \"w\": \"flag_true\"},\n            {\n                \"id\": \"vae_shuffler_size\",\n                \"cli\": [\"--shuffler-size\"],\n                \"w\": \"number\",\n                \"placeholder\": \"0\",\n            },\n            {\n                \"id\": \"vae_num_workers\",\n                \"cli\": [\"--num-workers\"],\n                \"w\": \"number\",\n                \"placeholder\": \"0\",\n            },\n            {\n                \"id\": \"vae_max_threads\",\n                \"cli\": [\"--max-threads\"],\n                \"w\": \"number\",\n                \"placeholder\": \"16\",\n            },\n        ],\n    ),\n    _g(\n        \"Tilt series parameters\",\n        [\n            {\n                \"id\": \"vae_ntilts\",\n                \"cli\": [\"--ntilts\"],\n                \"w\": \"number\",\n                \"placeholder\": \"10\",\n            },\n            {\"id\": \"vae_random_tilts\", \"cli\": [\"--random-tilts\"], \"w\": \"flag_true\"},\n            {\n                \"id\": \"vae_t_emb_dim\",\n                \"cli\": [\"--t-emb-dim\"],\n                \"w\": \"number\",\n                \"placeholder\": \"64\",\n            },\n            {\n                \"id\": \"vae_tlayers\",\n                \"cli\": [\"--tlayers\"],\n                \"w\": \"number\",\n                \"placeholder\": \"3\",\n            },\n            {\"id\": \"vae_tdim\", \"cli\": [\"--tdim\"], \"w\": \"number\", \"placeholder\": \"1024\"},\n            {\"id\": \"vae_dose_per_tilt\", \"cli\": [\"-d\", \"--dose-per-tilt\"], \"w\": \"text\"},\n            {\n                \"id\": \"vae_angle_per_tilt\",\n                \"cli\": [\"-a\", \"--angle-per-tilt\"],\n                \"w\": \"text\",\n                \"placeholder\": \"3\",\n            },\n        ],\n    ),\n    _g(\n        \"Training parameters\",\n        [\n            {\n                \"id\": \"vae_n\",\n                \"cli\": [\"-n\", \"--num-epochs\"],\n                \"w\": \"number\",\n                \"placeholder\": \"20\",\n            },\n            {\n                \"id\": \"vae_b\",\n                \"cli\": [\"-b\", \"--batch-size\"],\n                \"w\": \"number\",\n                \"placeholder\": \"16\",\n            },\n            {\"id\": \"vae_wd\", \"cli\": [\"--wd\"], \"w\": \"text\", \"placeholder\": \"0\"},\n            {\"id\": \"vae_lr\", \"cli\": [\"--lr\"], \"w\": \"text\", \"placeholder\": \"1e-4\"},\n            {\"id\": \"vae_beta\", \"cli\": [\"--beta\"], \"w\": \"text\"},\n            {\"id\": \"vae_beta_control\", \"cli\": [\"--beta-control\"], \"w\": \"text\"},\n            {\"id\": \"vae_norm\", \"cli\": [\"--norm\"], \"w\": \"norm2\"},\n            {\"id\": \"vae_use_amp\", \"w\": \"no_amp\"},\n            {\"id\": \"vae_multigpu\", \"cli\": [\"--multigpu\"], \"w\": \"flag_true\"},\n        ],\n    ),\n    _g(\n        \"Pose SGD\",\n        [\n            {\"id\": \"vae_pose_sgd\", \"cli\": [\"--do-pose-sgd\"], \"w\": \"flag_true\"},\n            {\n                \"id\": \"vae_pretrain\",\n                \"cli\": [\"--pretrain\"],\n                \"w\": \"number\",\n                \"placeholder\": \"1\",\n            },\n            {\n                \"id\": \"vae_emb_type\",\n                \"cli\": [\"--emb-type\"],\n                \"w\": \"select\",\n                \"choices\": [\"s2s2\", \"quat\"],\n            },\n            {\n                \"id\": \"vae_pose_lr\",\n                \"cli\": [\"--pose-lr\"],\n                \"w\": \"text\",\n                \"placeholder\": \"3e-4\",\n            },\n        ],\n    ),\n    _g(\n        \"Encoder Network\",\n        [\n            {\n                \"id\": \"vae_enc_layers\",\n                \"cli\": [\"--enc-layers\"],\n                \"w\": \"number\",\n                \"placeholder\": \"3\",\n            },\n            {\n                \"id\": \"vae_enc_dim\",\n                \"cli\": [\"--enc-dim\"],\n                \"w\": \"number\",\n                \"placeholder\": \"1024\",\n            },\n            {\n                \"id\": \"vae_encode_mode\",\n                \"cli\": [\"--encode-mode\"],\n                \"w\": \"select\",\n                \"choices\": [\"conv\", \"resid\", \"mlp\", \"tilt\"],\n            },\n            {\"id\": \"vae_enc_mask\", \"cli\": [\"--enc-mask\"], \"w\": \"number\"},\n            {\"id\": \"vae_use_real\", \"cli\": [\"--use-real\"], \"w\": \"flag_true\"},\n        ],\n    ),\n    _g(\n        \"Decoder Network\",\n        [\n            {\n                \"id\": \"vae_dec_layers\",\n                \"cli\": [\"--dec-layers\"],\n                \"w\": \"number\",\n                \"placeholder\": \"3\",\n            },\n            {\n                \"id\": \"vae_dec_dim\",\n                \"cli\": [\"--dec-dim\"],\n                \"w\": \"number\",\n                \"placeholder\": \"1024\",\n            },\n            {\n                \"id\": \"vae_pe_type\",\n                \"cli\": [\"--pe-type\"],\n                \"w\": \"select\",\n                \"choices\": [\n                    \"geom_ft\",\n                    \"geom_full\",\n                    \"geom_lowf\",\n                    \"geom_nohighf\",\n                    \"linear_lowf\",\n                    \"gaussian\",\n                    \"none\",\n                ],\n            },\n            {\n                \"id\": \"vae_feat_sigma\",\n                \"cli\": [\"--feat-sigma\"],\n                \"w\": \"text\",\n                \"placeholder\": \"0.5\",\n            },\n            {\"id\": \"vae_pe_dim\", \"cli\": [\"--pe-dim\"], \"w\": \"number\"},\n            {\n                \"id\": \"vae_domain\",\n                \"cli\": [\"--domain\"],\n                \"w\": \"select\",\n                \"choices\": [\"hartley\", \"fourier\"],\n            },\n            {\n                \"id\": \"vae_activation\",\n                \"cli\": [\"--activation\"],\n                \"w\": \"select\",\n                \"choices\": [\"relu\", \"leaky_relu\"],\n            },\n        ],\n    ),\n]\n\nTRAIN_NN_GROUPS: list[Group] = [\n    _g(\n        \"I/O & logging\",\n        [\n            {\"id\": \"nn_load\", \"cli\": [\"--load\"], \"w\": \"text\"},\n            {\n                \"id\": \"nn_checkpoint\",\n                \"cli\": [\"--checkpoint\"],\n                \"w\": \"number\",\n                \"placeholder\": \"1\",\n            },\n            {\n                \"id\": \"nn_log_interval\",\n                \"cli\": [\"--log-interval\"],\n                \"w\": \"number\",\n                \"placeholder\": \"1000\",\n            },\n            {\"id\": \"nn_verbose\", \"cli\": [\"-v\"], \"w\": \"flag_true\"},\n            {\"id\": \"nn_seed\", \"cli\": [\"--seed\"], \"w\": \"number\"},\n            {\"id\": \"nn_shuffle_seed\", \"cli\": [\"--shuffle-seed\"], \"w\": \"number\"},\n        ],\n    ),\n    _g(\n        \"Dataset loading\",\n        [\n            {\"id\": \"nn_uninvert\", \"cli\": [\"--uninvert-data\"], \"w\": \"flag_true\"},\n            {\"id\": \"nn_window\", \"cli\": [\"--no-window\"], \"w\": \"flag_false\"},\n            {\n                \"id\": \"nn_window_r\",\n                \"cli\": [\"--window-r\"],\n                \"w\": \"text\",\n                \"placeholder\": \"0.85\",\n            },\n            {\"id\": \"nn_ind\", \"cli\": [\"--ind\"], \"w\": \"text\"},\n            {\"id\": \"nn_lazy\", \"cli\": [\"--lazy\"], \"w\": \"flag_true\"},\n            {\n                \"id\": \"nn_shuffler_size\",\n                \"cli\": [\"--shuffler-size\"],\n                \"w\": \"number\",\n                \"placeholder\": \"0\",\n            },\n        ],\n    ),\n    _g(\n        \"Training parameters\",\n        [\n            {\n                \"id\": \"nn_n\",\n                \"cli\": [\"-n\", \"--num-epochs\"],\n                \"w\": \"number\",\n                \"placeholder\": \"20\",\n            },\n            {\n                \"id\": \"nn_b\",\n                \"cli\": [\"-b\", \"--batch-size\"],\n                \"w\": \"number\",\n                \"placeholder\": \"16\",\n            },\n            {\"id\": \"nn_wd\", \"cli\": [\"--wd\"], \"w\": \"text\", \"placeholder\": \"0\"},\n            {\"id\": \"nn_lr\", \"cli\": [\"--lr\"], \"w\": \"text\", \"placeholder\": \"1e-4\"},\n            {\"id\": \"nn_norm\", \"cli\": [\"--norm\"], \"w\": \"norm2\"},\n            {\"id\": \"nn_use_amp\", \"w\": \"no_amp\"},\n            {\"id\": \"nn_multigpu\", \"cli\": [\"--multigpu\"], \"w\": \"flag_true\"},\n        ],\n    ),\n    _g(\n        \"Pose SGD\",\n        [\n            {\"id\": \"nn_pose_sgd\", \"cli\": [\"--do-pose-sgd\"], \"w\": \"flag_true\"},\n            {\n                \"id\": \"nn_pretrain\",\n                \"cli\": [\"--pretrain\"],\n                \"w\": \"number\",\n                \"placeholder\": \"5\",\n            },\n            {\n                \"id\": \"nn_emb_type\",\n                \"cli\": [\"--emb-type\"],\n                \"w\": \"select\",\n                \"choices\": [\"s2s2\", \"quat\"],\n            },\n            {\n                \"id\": \"nn_pose_lr\",\n                \"cli\": [\"--pose-lr\"],\n                \"w\": \"text\",\n                \"placeholder\": \"1e-4\",\n            },\n        ],\n    ),\n    _g(\n        \"Network Architecture\",\n        [\n            {\"id\": \"nn_layers\", \"cli\": [\"--layers\"], \"w\": \"number\", \"placeholder\": \"3\"},\n            {\"id\": \"nn_dim\", \"cli\": [\"--dim\"], \"w\": \"number\", \"placeholder\": \"1024\"},\n            {\n                \"id\": \"nn_l_extent\",\n                \"cli\": [\"--l-extent\"],\n                \"w\": \"text\",\n                \"placeholder\": \"0.5\",\n            },\n            {\n                \"id\": \"nn_pe_type\",\n                \"cli\": [\"--pe-type\"],\n                \"w\": \"select\",\n                \"choices\": [\n                    \"geom_ft\",\n                    \"geom_full\",\n                    \"geom_lowf\",\n                    \"geom_nohighf\",\n                    \"linear_lowf\",\n                    \"gaussian\",\n                    \"none\",\n                ],\n            },\n            {\"id\": \"nn_pe_dim\", \"cli\": [\"--pe-dim\"], \"w\": \"number\"},\n            {\n                \"id\": \"nn_domain\",\n                \"cli\": [\"--domain\"],\n                \"w\": \"select\",\n                \"choices\": [\"hartley\", \"fourier\"],\n            },\n            {\n                \"id\": \"nn_activation\",\n                \"cli\": [\"--activation\"],\n                \"w\": \"select\",\n                \"choices\": [\"relu\", \"leaky_relu\"],\n            },\n            {\n                \"id\": \"nn_feat_sigma\",\n                \"cli\": [\"--feat-sigma\"],\n                \"w\": \"text\",\n                \"placeholder\": \"0.5\",\n            },\n        ],\n    ),\n]\n\nTRAIN_DEC_GROUPS: list[Group] = [\n    _g(\n        \"I/O & logging\",\n        [\n            {\"id\": \"dec_load\", \"cli\": [\"--load\"], \"w\": \"text\"},\n            {\"id\": \"dec_no_analysis\", \"cli\": [\"--no-analysis\"], \"w\": \"flag_false\"},\n            {\n                \"id\": \"dec_checkpoint\",\n                \"cli\": [\"--checkpoint\"],\n                \"w\": \"number\",\n                \"placeholder\": \"1\",\n            },\n            {\n                \"id\": \"dec_log_interval\",\n                \"cli\": [\"--log-interval\"],\n                \"w\": \"number\",\n                \"placeholder\": \"1000\",\n            },\n            {\"id\": \"dec_verbose\", \"cli\": [\"-v\"], \"w\": \"flag_true\"},\n            {\"id\": \"dec_seed\", \"cli\": [\"--seed\"], \"w\": \"number\"},\n            {\"id\": \"dec_shuffle_seed\", \"cli\": [\"--shuffle-seed\"], \"w\": \"number\"},\n        ],\n    ),\n    _g(\n        \"Latent Variables\",\n        [\n            {\"id\": \"dec_load_z\", \"cli\": [\"--load-z\"], \"w\": \"text\"},\n            {\"id\": \"dec_z_lr\", \"cli\": [\"--z-lr\"], \"w\": \"text\", \"placeholder\": \"1e-4\"},\n            {\n                \"id\": \"dec_pretrain_z\",\n                \"cli\": [\"--pretrain-z\"],\n                \"w\": \"number\",\n                \"placeholder\": \"0\",\n            },\n        ],\n    ),\n    _g(\n        \"Dataset loading\",\n        [\n            {\"id\": \"dec_uninvert\", \"cli\": [\"--uninvert-data\"], \"w\": \"flag_true\"},\n            {\"id\": \"dec_window\", \"cli\": [\"--no-window\"], \"w\": \"flag_false\"},\n            {\n                \"id\": \"dec_window_r\",\n                \"cli\": [\"--window-r\"],\n                \"w\": \"text\",\n                \"placeholder\": \"0.85\",\n            },\n            {\"id\": \"dec_ind\", \"cli\": [\"--ind\"], \"w\": \"text\"},\n            {\"id\": \"dec_lazy\", \"cli\": [\"--lazy\"], \"w\": \"flag_true\"},\n            {\n                \"id\": \"dec_shuffler_size\",\n                \"cli\": [\"--shuffler-size\"],\n                \"w\": \"number\",\n                \"placeholder\": \"0\",\n            },\n        ],\n    ),\n    _g(\n        \"Training parameters\",\n        [\n            {\n                \"id\": \"dec_n\",\n                \"cli\": [\"-n\", \"--num-epochs\"],\n                \"w\": \"number\",\n                \"placeholder\": \"20\",\n            },\n            {\n                \"id\": \"dec_b\",\n                \"cli\": [\"-b\", \"--batch-size\"],\n                \"w\": \"number\",\n                \"placeholder\": \"8\",\n            },\n            {\"id\": \"dec_wd\", \"cli\": [\"--wd\"], \"w\": \"text\", \"placeholder\": \"0\"},\n            {\"id\": \"dec_lr\", \"cli\": [\"--lr\"], \"w\": \"text\", \"placeholder\": \"1e-4\"},\n            {\"id\": \"dec_norm\", \"cli\": [\"--norm\"], \"w\": \"norm2\"},\n            {\"id\": \"dec_use_amp\", \"w\": \"no_amp\"},\n            {\"id\": \"dec_multigpu\", \"cli\": [\"--multigpu\"], \"w\": \"flag_true\"},\n        ],\n    ),\n    _g(\n        \"Pose SGD\",\n        [\n            {\"id\": \"dec_pose_sgd\", \"cli\": [\"--do-pose-sgd\"], \"w\": \"flag_true\"},\n            {\n                \"id\": \"dec_pretrain_pose\",\n                \"cli\": [\"--pretrain-pose\"],\n                \"w\": \"number\",\n                \"placeholder\": \"5\",\n            },\n            {\n                \"id\": \"dec_emb_type\",\n                \"cli\": [\"--emb-type\"],\n                \"w\": \"select\",\n                \"choices\": [\"s2s2\", \"quat\"],\n            },\n            {\n                \"id\": \"dec_pose_lr\",\n                \"cli\": [\"--pose-lr\"],\n                \"w\": \"text\",\n                \"placeholder\": \"1e-4\",\n            },\n        ],\n    ),\n    _g(\n        \"Network Architecture\",\n        [\n            {\n                \"id\": \"dec_layers\",\n                \"cli\": [\"--layers\"],\n                \"w\": \"number\",\n                \"placeholder\": \"3\",\n            },\n            {\"id\": \"dec_dim\", \"cli\": [\"--dim\"], \"w\": \"number\", \"placeholder\": \"1024\"},\n            {\n                \"id\": \"dec_l_extent\",\n                \"cli\": [\"--l-extent\"],\n                \"w\": \"text\",\n                \"placeholder\": \"0.5\",\n            },\n            {\n                \"id\": \"dec_pe_type\",\n                \"cli\": [\"--pe-type\"],\n                \"w\": \"select\",\n                \"choices\": [\n                    \"geom_ft\",\n                    \"geom_full\",\n                    \"geom_lowf\",\n                    \"geom_nohighf\",\n                    \"linear_lowf\",\n                    \"gaussian\",\n                    \"none\",\n                ],\n            },\n            {\"id\": \"dec_pe_dim\", \"cli\": [\"--pe-dim\"], \"w\": \"number\"},\n            {\n                \"id\": \"dec_domain\",\n                \"cli\": [\"--domain\"],\n                \"w\": \"select\",\n                \"choices\": [\"hartley\", \"fourier\"],\n            },\n            {\n                \"id\": \"dec_activation\",\n                \"cli\": [\"--activation\"],\n                \"w\": \"select\",\n                \"choices\": [\"relu\", \"leaky_relu\"],\n            },\n            {\n                \"id\": \"dec_feat_sigma\",\n                \"cli\": [\"--feat-sigma\"],\n                \"w\": \"text\",\n                \"placeholder\": \"0.5\",\n            },\n        ],\n    ),\n]\n\nCOMMAND_BUILDER_SCHEMA: Schema = {\n    \"abinit\": ABINIT_GROUPS,\n    \"train_vae\": TRAIN_VAE_GROUPS,\n    \"train_nn\": TRAIN_NN_GROUPS,\n    \"train_dec\": TRAIN_DEC_GROUPS,\n}\n\n_cli_help = load_cli_help_maps()\nattach_help_to_groups(_cli_help.get(\"abinit\", {}), ABINIT_GROUPS)\nattach_help_to_groups(_cli_help.get(\"train_vae\", {}), TRAIN_VAE_GROUPS)\nattach_help_to_groups(_cli_help.get(\"train_nn\", {}), TRAIN_NN_GROUPS)\nattach_help_to_groups(_cli_help.get(\"train_dec\", {}), TRAIN_DEC_GROUPS)\n\n\ndef _required_field_titles(\n    hm: dict[str, str],\n    pairs: dict[str, str | tuple[str, ...]],\n) -> dict[str, str]:\n    out: dict[str, str] = {}\n    for elid, keys in pairs.items():\n        seq: tuple[str, ...] = (keys,) if isinstance(keys, str) else keys\n        for k in seq:\n            t = hm.get(k)\n            if t:\n                out[elid] = t\n                break\n    return out\n\n\ndef _build_required_field_titles() -> dict[str, str]:\n    r: dict[str, str] = {}\n    r.update(\n        _required_field_titles(\n            _cli_help.get(\"abinit\", {}),\n            {\n                \"ab_particles\": \"particles\",\n                \"ab_out\": (\"-o\", \"--outdir\"),\n                \"ab_zdim\": \"--zdim\",\n            },\n        ),\n    )\n    r.update(\n        _required_field_titles(\n            _cli_help.get(\"train_vae\", {}),\n            {\n                \"vae_particles\": \"particles\",\n                \"vae_out\": (\"-o\", \"--outdir\"),\n                \"vae_poses\": \"--poses\",\n                \"vae_zdim\": \"--zdim\",\n            },\n        ),\n    )\n    r.update(\n        _required_field_titles(\n            _cli_help.get(\"train_nn\", {}),\n            {\n                \"nn_particles\": \"particles\",\n                \"nn_out\": (\"-o\", \"--outdir\"),\n                \"nn_poses\": \"--poses\",\n            },\n        ),\n    )\n    r.update(\n        _required_field_titles(\n            _cli_help.get(\"train_dec\", {}),\n            {\n                \"dec_particles\": \"particles\",\n                \"dec_out\": (\"-o\", \"--outdir\"),\n                \"dec_poses\": \"--poses\",\n                \"dec_zdim\": \"--zdim\",\n            },\n        ),\n    )\n    for prefix, cmd in (\n        (\"ab\", \"abinit\"),\n        (\"vae\", \"train_vae\"),\n        (\"nn\", \"train_nn\"),\n        (\"dec\", \"train_dec\"),\n    ):\n        hm = _cli_help.get(cmd, {})\n        if \"--ctf\" in hm:\n            r[f\"{prefix}_ctf\"] = hm[\"--ctf\"]\n        if \"--datadir\" in hm:\n            r[f\"{prefix}_datadir\"] = hm[\"--datadir\"]\n    return r\n\n\nCOMMAND_BUILDER_REQUIRED_FIELD_TITLES: dict[str, str] = _build_required_field_titles()\n"
  },
  {
    "path": "cryodrgn/dashboard/context.py",
    "content": "\"\"\"Workdir / epoch resolution, caches, and Jinja template context injectors.\n\nThis module owns the long-lived per-app state: which run and epoch the user is\nviewing, which workdirs the command-builder page should list, and the context\ndictionaries used by every rendered template. The HTTP views in :mod:`app`\nread everything through these helpers so cache invalidation stays centralised.\n\"\"\"\n\nfrom __future__ import annotations\n\nimport os\nimport shlex\nfrom pathlib import Path\n\nimport yaml\nfrom flask import Flask, current_app, g, jsonify, redirect, request, session, url_for\n\nfrom cryodrgn.dashboard.command_builder_data import (\n    COMMAND_BUILDER_REQUIRED_FIELD_TITLES,\n    COMMAND_BUILDER_SCHEMA,\n)\nfrom cryodrgn.dashboard.data import DashboardExperiment, list_z_epochs, load_experiment\n\n# ---------------------------------------------------------------------------\n# Module-level caches (invalidated whenever the active workdir/epoch changes).\n# ---------------------------------------------------------------------------\n\nEXP_CACHE: dict[tuple[str, int, int], DashboardExperiment] = {}\n# (epoch, kmeans, xcol, ycol, selection_tuple_or_None) -> (rows, images_b64, elapsed_s).\nPRELOAD_CACHE: dict[\n    tuple[int, int, str, str, tuple[int, ...] | None],\n    tuple[list[int], list[str], float],\n] = {}\n_EPOCHS_BY_WORKDIR_CACHE: dict[str, list[int]] = {}\n\n\ndef clear_experiment_caches() -> None:\n    \"\"\"Drop cached experiments / preloads / graph neighbors across the process.\"\"\"\n    from cryodrgn.dashboard.trajectory import _TRAJ_GRAPH_NEIGHBOR_CACHE\n\n    EXP_CACHE.clear()\n    PRELOAD_CACHE.clear()\n    _TRAJ_GRAPH_NEIGHBOR_CACHE.clear()\n\n\n# Endpoints that require a loaded experiment; every other endpoint is reachable\n# in command-builder-only mode too.\nEXP_REQUIRED_ENDPOINTS = frozenset(\n    {\n        \"abinit_builder_redirect\",\n        \"filter_page_redirect\",\n        \"api_save_selection\",\n        \"explorer\",\n        \"api_explorer_volume_media\",\n        \"api_scatter\",\n        \"latent_3d_page\",\n        \"api_scatter3d_z\",\n        \"api_latent3d_preview_png\",\n        \"api_preview_montage\",\n        \"api_preload_images\",\n        \"pairplot_page\",\n        \"api_pairplot\",\n        \"api_save_pairplot_png\",\n        \"trajectory_creator_page\",\n        \"api_trajectory_volumes\",\n        \"api_trajectory_coords\",\n        \"api_trajectory_save_volumes\",\n        \"api_trajectory_save_zpath\",\n        \"api_trajectory_import_anchors\",\n        \"api_list_server_files\",\n        \"api_trajectory_kmeans_centers\",\n        \"api_trajectory_random_indices\",\n        \"api_default_trajectory_endpoints\",\n    }\n)\n\n\n# ---------------------------------------------------------------------------\n# Workdir discovery (command-builder-only mode)\n# ---------------------------------------------------------------------------\n\n\ndef _config_has_cryodrgn_cmd(config: object) -> bool:\n    if not isinstance(config, dict):\n        return False\n    cmd = config.get(\"cmd\")\n    if isinstance(cmd, str):\n        return \"cryodrgn\" in cmd.lower()\n    if isinstance(cmd, list):\n        return any(\"cryodrgn\" in str(part).lower() for part in cmd)\n    return False\n\n\ndef discover_cryodrgn_workdirs(cwd: str) -> list[str]:\n    \"\"\"Direct subfolders of ``cwd`` with ``config.yaml`` recording a cryodrgn command.\"\"\"\n    out: list[str] = []\n    base = Path(cwd)\n    if not base.is_dir():\n        return out\n    for child in sorted(base.iterdir(), key=lambda p: p.name.lower()):\n        if not child.is_dir():\n            continue\n        cfg = child / \"config.yaml\"\n        if not cfg.is_file():\n            continue\n        try:\n            with cfg.open(\"r\", encoding=\"utf-8\") as fh:\n                parsed = yaml.safe_load(fh)\n        except Exception:\n            continue\n        if _config_has_cryodrgn_cmd(parsed):\n            out.append(str(child.resolve()))\n    return out\n\n\ndef _workdir_options(abs_paths: list[str], base_cwd: str) -> list[dict[str, str]]:\n    out: list[dict[str, str]] = []\n    for wd in abs_paths:\n        try:\n            label = os.path.relpath(wd, base_cwd)\n        except Exception:\n            label = wd\n        out.append({\"value\": wd, \"label\": label})\n    return out\n\n\n# ---------------------------------------------------------------------------\n# Active-workdir / epoch resolution\n# ---------------------------------------------------------------------------\n\n\ndef _sync_discovery_session_boot() -> None:\n    \"\"\"Drop stale session workdir when restarting with CWD discovery.\n\n    Only applies when the server was started without an outdir and at least one\n    output folder was discovered — avoids auto-resuming a previous run from the\n    cookie.\n    \"\"\"\n    boot = current_app.config.get(\"DASHBOARD_DISCOVERY_BOOT_ID\")\n    if not boot:\n        return\n    if session.get(\"dashboard_discovery_boot\") == boot:\n        return\n    session.pop(\"dashboard_workdir\", None)\n    session.pop(\"dashboard_epoch\", None)\n    session[\"dashboard_discovery_boot\"] = boot\n\n\ndef active_workdir(app: Flask) -> str | None:\n    default_wd = app.config.get(\"DASHBOARD_WORKDIR\")\n    candidates = set(app.config.get(\"DASHBOARD_DISCOVERED_WORKDIRS\", []))\n    if default_wd:\n        candidates.add(default_wd)\n    selected = session.get(\"dashboard_workdir\")\n    if selected and selected in candidates:\n        return str(selected)\n    return default_wd\n\n\ndef epochs_for_workdir(workdir: str) -> list[int]:\n    cached = _EPOCHS_BY_WORKDIR_CACHE.get(workdir)\n    if cached is not None:\n        return cached\n    epochs = list_z_epochs(workdir)\n    _EPOCHS_BY_WORKDIR_CACHE[workdir] = epochs\n    return epochs\n\n\ndef resolve_epoch(app: Flask) -> int:\n    wd = active_workdir(app)\n    if not wd:\n        return 0\n    epochs = epochs_for_workdir(wd)\n    if not epochs:\n        raise RuntimeError(\"No z.N.pkl epochs in workdir.\")\n    sess = session.get(\"dashboard_epoch\")\n    if sess is None:\n        return max(epochs)\n    try:\n        ep = int(sess)\n    except (TypeError, ValueError):\n        return max(epochs)\n    if ep not in epochs:\n        return max(epochs)\n    return ep\n\n\ndef get_dashboard_exp(app: Flask) -> DashboardExperiment:\n    wd = active_workdir(app)\n    if not wd:\n        raise RuntimeError(\"No output directory selected.\")\n    ep = resolve_epoch(app)\n    km = int(app.config[\"DASHBOARD_KMEANS\"])\n    key = (wd, ep, km)\n    if key not in EXP_CACHE:\n        EXP_CACHE[key] = load_experiment(wd, epoch=ep, kmeans=km)\n    return EXP_CACHE[key]\n\n\ndef bind_dashboard_exp() -> None:\n    \"\"\"``before_request`` hook: attach the loaded experiment to ``flask.g``.\"\"\"\n    _sync_discovery_session_boot()\n    wd = active_workdir(current_app)\n    if not wd:\n        if request.endpoint in EXP_REQUIRED_ENDPOINTS:\n            return redirect(url_for(\"index\"), code=302)\n        return\n    g.dashboard_exp = get_dashboard_exp(current_app)\n\n\n# ---------------------------------------------------------------------------\n# Workdir / epoch switching routes (wired under ``/api/set_*``)\n# ---------------------------------------------------------------------------\n\n\ndef _request_json_dict() -> dict:\n    data = request.get_json(force=True, silent=True)\n    return data if isinstance(data, dict) else {}\n\n\ndef api_set_epoch():\n    wd = active_workdir(current_app)\n    if not wd:\n        return jsonify(error=\"Select an output folder first.\"), 400\n    data = _request_json_dict()\n    raw_epoch = data.get(\"epoch\")\n    if raw_epoch is None:\n        return jsonify(error=\"Invalid epoch.\"), 400\n    try:\n        ep = int(raw_epoch)\n    except (TypeError, ValueError):\n        return jsonify(error=\"Invalid epoch.\"), 400\n    if ep not in epochs_for_workdir(wd):\n        return jsonify(error=\"Epoch not available for this output folder.\"), 400\n    session[\"dashboard_epoch\"] = ep\n    clear_experiment_caches()\n    return jsonify(ok=True, epoch=ep)\n\n\ndef api_set_workdir():\n    data = _request_json_dict()\n    raw = data.get(\"workdir\")\n    candidates = set(current_app.config.get(\"DASHBOARD_DISCOVERED_WORKDIRS\", []))\n\n    if raw is None or (isinstance(raw, str) and not raw.strip()):\n        if not current_app.config.get(\"COMMAND_BUILDER_ONLY\"):\n            return jsonify(error=\"Cannot clear output folder in this mode.\"), 400\n        if not candidates:\n            return jsonify(error=\"No output folders available.\"), 400\n        session.pop(\"dashboard_workdir\", None)\n        session.pop(\"dashboard_epoch\", None)\n        boot = current_app.config.get(\"DASHBOARD_DISCOVERY_BOOT_ID\")\n        if boot:\n            session[\"dashboard_discovery_boot\"] = boot\n        clear_experiment_caches()\n        return jsonify(ok=True, workdir=None)\n\n    requested = str(raw).strip()\n    if requested not in candidates:\n        return jsonify(error=\"Invalid output folder.\"), 400\n    epochs = epochs_for_workdir(requested)\n    if not epochs:\n        return jsonify(error=\"No analyzed epochs found in selected output folder.\"), 400\n    session[\"dashboard_workdir\"] = requested\n    session[\"dashboard_epoch\"] = max(epochs)\n    boot = current_app.config.get(\"DASHBOARD_DISCOVERY_BOOT_ID\")\n    if boot:\n        session[\"dashboard_discovery_boot\"] = boot\n    clear_experiment_caches()\n    return jsonify(ok=True, workdir=requested, epoch=max(epochs))\n\n\n# ---------------------------------------------------------------------------\n# Display helpers\n# ---------------------------------------------------------------------------\n\n\ndef abbrev_middle(text: object, maxlen: int = 30) -> str:\n    \"\"\"Shorten a string with a middle Unicode ellipsis when longer than ``maxlen``.\"\"\"\n    s = \"\" if text is None else str(text)\n    if len(s) <= maxlen:\n        return s\n    if maxlen < 4:\n        return s[:maxlen]\n    ell = \"\\u2026\"\n    inner = maxlen - len(ell)\n    left = inner // 2\n    return s[:left] + ell + s[-(inner - left) :]\n\n\ndef _cmd_argv_for_nav_display(cmd_parts: list[str]) -> list[str]:\n    \"\"\"Drop the filesystem path to the cryodrgn entrypoint; show ``cryodrgn <args>``.\"\"\"\n    if not cmd_parts:\n        return []\n    parts = [str(x) for x in cmd_parts]\n    if len(parts) >= 3 and parts[1] == \"-m\":\n        mod = parts[2]\n        if mod == \"cryodrgn\" or mod.startswith(\"cryodrgn.\"):\n            return [\"cryodrgn\", *parts[3:]]\n    base0 = os.path.basename(parts[0])\n    if base0 == \"cryodrgn\" or base0.lower().startswith(\"cryodrgn.\"):\n        return [\"cryodrgn\", *parts[1:]]\n    if len(parts) >= 2:\n        base1 = os.path.basename(parts[1])\n        if base1 == \"cryodrgn\" or base1.lower().startswith(\"cryodrgn.\"):\n            return [\"cryodrgn\", *parts[2:]]\n    return parts\n\n\ndef _abbrev_middle_token(text: str, maxlen: int = 120) -> str:\n    s = \"\" if text is None else str(text)\n    if len(s) <= maxlen:\n        return s\n    if maxlen < 4:\n        return s[:maxlen]\n    ell = \"\\u2026\"\n    inner = maxlen - len(ell)\n    left = inner // 2\n    return s[:left] + ell + s[-(inner - left) :]\n\n\ndef _argv_four_command_lines(argv: list[str]) -> list[str]:\n    \"\"\"Format argv as at most four lines for the nav ribbon.\n\n    Line 1 is ``argv[0:2]`` (so it shows e.g. ``cryodrgn abinit``). Args longer\n    than 120 characters are abbreviated with a middle-ellipsis.\n    \"\"\"\n\n    def _display_join(tokens: list[str]) -> str:\n        return \" \".join(_abbrev_middle_token(t) for t in tokens)\n\n    if not argv:\n        return []\n    if len(argv) == 1:\n        return [_abbrev_middle_token(argv[0])]\n    if len(argv) == 2:\n        return [_display_join(argv)]\n\n    head_tokens = argv[0:2]\n    head = _display_join(head_tokens)\n    rest = argv[2:]\n\n    def _can_break_after(token: str) -> bool:\n        \"\"\"Allow a line break only after argument values or ``key=value`` pairs.\"\"\"\n        if \"=\" in token:\n            return True\n        return not token.startswith(\"-\")\n\n    def chunk_weight(chunk: list[str]) -> int:\n        # Use original token lengths (not abbreviated) for balancing.\n        if not chunk:\n            return 0\n        return sum(len(x) for x in chunk) + max(0, len(chunk) - 1)\n\n    if len(rest) == 1:\n        return [head, _abbrev_middle_token(rest[0])]\n    if len(rest) == 2:\n        if _can_break_after(rest[0]):\n            return [\n                head,\n                _abbrev_middle_token(rest[0]),\n                _abbrev_middle_token(rest[1]),\n            ]\n        return [head, _display_join(rest)]\n\n    # Brute-force two cut points for similar chunk \"weight\" (rest is small).\n    n = len(rest)\n    avg = chunk_weight(rest) / 3.0\n    best_score: float | None = None\n    best_i = 1\n    best_j = n - 1\n    for i in range(1, n - 1):\n        if not _can_break_after(rest[i - 1]):\n            continue\n        for j in range(i + 1, n):\n            if not _can_break_after(rest[j - 1]):\n                continue\n            c1, c2, c3 = rest[:i], rest[i:j], rest[j:]\n            if not c1 or not c2 or not c3:\n                continue\n            w1 = chunk_weight(c1)\n            w2 = chunk_weight(c2)\n            w3 = chunk_weight(c3)\n            score = (w1 - avg) ** 2 + (w2 - avg) ** 2 + (w3 - avg) ** 2\n            if best_score is None or score < best_score:\n                best_score = score\n                best_i = i\n                best_j = j\n    if best_score is None:\n        best_i, best_j = 1, n - 1\n\n    return [\n        head,\n        _display_join(rest[:best_i]),\n        _display_join(rest[best_i:best_j]),\n        _display_join(rest[best_j:]),\n    ]\n\n\ndef command_builder_template_kwargs(\n    exp: DashboardExperiment | None,\n) -> dict[str, object]:\n    \"\"\"Template variables for ``command_builder.html`` from experiment config.\"\"\"\n    if exp is None:\n        return {\n            \"default_particles\": \"\",\n            \"default_ctf\": \"\",\n            \"default_zdim\": 8,\n            \"default_outdir_abinit\": \"abinit_run\",\n            \"default_outdir_train\": \"train_next\",\n            \"default_poses\": \"\",\n            \"command_builder_schema\": COMMAND_BUILDER_SCHEMA,\n            \"command_builder_required_field_titles\": COMMAND_BUILDER_REQUIRED_FIELD_TITLES,\n        }\n\n    cfg = exp.train_configs\n    da = cfg.get(\"dataset_args\", {}) or {}\n    ma = cfg.get(\"model_args\", {}) or {}\n    raw_p = da.get(\"particles\") or \"\"\n    default_particles = raw_p if isinstance(raw_p, str) else str(raw_p)\n    raw_c = da.get(\"ctf\")\n    default_ctf = raw_c if isinstance(raw_c, str) else (str(raw_c) if raw_c else \"\")\n    try:\n        default_zdim = int(ma.get(\"zdim\", 8))\n    except (TypeError, ValueError):\n        default_zdim = 8\n    raw_poses = da.get(\"poses\")\n    if isinstance(raw_poses, str) and raw_poses.strip():\n        default_poses = raw_poses.strip()\n    else:\n        default_poses = os.path.join(exp.workdir, f\"pose.{exp.epoch}.pkl\")\n    return {\n        \"default_particles\": default_particles,\n        \"default_ctf\": default_ctf,\n        \"default_zdim\": default_zdim,\n        \"default_outdir_abinit\": os.path.join(exp.workdir, \"abinit_run\"),\n        \"default_outdir_train\": os.path.join(exp.workdir, \"train_next\"),\n        \"default_poses\": default_poses,\n        \"command_builder_schema\": COMMAND_BUILDER_SCHEMA,\n        \"command_builder_required_field_titles\": COMMAND_BUILDER_REQUIRED_FIELD_TITLES,\n    }\n\n\n# ---------------------------------------------------------------------------\n# Jinja context processors\n# ---------------------------------------------------------------------------\n\n\ndef inject_meta() -> dict:\n    \"\"\"Template context with a loaded experiment (default mode).\"\"\"\n    e: DashboardExperiment = g.dashboard_exp\n    discovered_workdirs = current_app.config.get(\"DASHBOARD_DISCOVERED_WORKDIRS\", [])\n    discovery_cwd = current_app.config.get(\"DASHBOARD_DISCOVERY_CWD\", os.getcwd())\n    epochs = epochs_for_workdir(e.workdir)\n    cfg = e.train_configs\n    cmd_list = cfg.get(\"cmd\", [])\n    zdim = cfg.get(\"model_args\", {}).get(\"zdim\", \"?\")\n    raw_parts = [str(x) for x in cmd_list] if isinstance(cmd_list, list) else []\n    cmd_parts = _cmd_argv_for_nav_display(raw_parts)\n    if len(cmd_parts) > 1:\n        model_type = cmd_parts[1]\n    elif len(cmd_list) > 1:\n        model_type = cmd_list[1]\n    else:\n        model_type = \"unknown\"\n    cfg_train_command = shlex.join(cmd_parts) if cmd_parts else \"\"\n    cfg_cmd_display_lines = (\n        _argv_four_command_lines(cmd_parts) if cmd_parts else [f\"{model_type} z{zdim}\"]\n    )\n    return {\n        \"exp_workdir\": e.workdir,\n        \"exp_epoch\": e.epoch,\n        \"exp_kmeans\": e.kmeans_folder_id,\n        \"filter_plot_inds_default\": current_app.config[\"FILTER_PLOT_INDS\"] or \"\",\n        \"dashboard_epochs\": epochs if epochs else [e.epoch],\n        \"cfg_model_type\": model_type,\n        \"cfg_zdim\": zdim,\n        \"cfg_train_command\": cfg_train_command,\n        \"cfg_cmd_display_lines\": cfg_cmd_display_lines,\n        \"command_builder_only\": False,\n        \"discovered_workdirs\": discovered_workdirs,\n        \"discovered_workdir_options\": _workdir_options(\n            discovered_workdirs, discovery_cwd\n        ),\n        \"selected_workdir\": e.workdir,\n    }\n\n\ndef inject_meta_command_builder_only() -> dict:\n    \"\"\"Template context for the command-builder-only launch mode.\n\n    Falls back to :func:`inject_meta` once a workdir has been selected.\n    \"\"\"\n    active_wd = active_workdir(current_app)\n    if active_wd and hasattr(g, \"dashboard_exp\"):\n        return inject_meta()\n    discovered_workdirs = current_app.config.get(\"DASHBOARD_DISCOVERED_WORKDIRS\", [])\n    discovery_cwd = current_app.config.get(\"DASHBOARD_DISCOVERY_CWD\", os.getcwd())\n    epochs = epochs_for_workdir(active_wd) if active_wd else []\n    exp_epoch = resolve_epoch(current_app) if active_wd and epochs else 0\n    return {\n        \"exp_workdir\": \"\",\n        \"exp_epoch\": exp_epoch,\n        \"exp_kmeans\": -1,\n        \"filter_plot_inds_default\": \"\",\n        \"dashboard_epochs\": epochs or [0],\n        \"cfg_model_type\": \"cryodrgn\",\n        \"cfg_zdim\": \"\",\n        \"cfg_train_command\": \"\",\n        \"cfg_cmd_display_lines\": [\"No experiment loaded\"],\n        \"command_builder_only\": not bool(active_wd),\n        \"discovered_workdirs\": discovered_workdirs,\n        \"discovered_workdir_options\": _workdir_options(\n            discovered_workdirs, discovery_cwd\n        ),\n        \"selected_workdir\": active_wd or \"\",\n    }\n"
  },
  {
    "path": "cryodrgn/dashboard/data.py",
    "content": "\"\"\"Load heterogeneous-reconstruction outputs for dashboard UIs (mirrors `filter` command).\"\"\"\n\nfrom __future__ import annotations\n\nimport os\nimport re\nfrom dataclasses import dataclass, field\nfrom typing import Any\n\nimport numpy as np\nimport pandas as pd\nimport yaml\nfrom scipy.spatial import transform\n\nfrom cryodrgn import analysis, utils\nfrom cryodrgn.dataset import ImageDataset, TiltSeriesData\n\n\ndef list_z_epochs(workdir: str) -> list[int]:\n    \"\"\"Return sorted epochs with both ``z.{{epoch}}.pkl`` and ``analyze.{{epoch}}/`` under ``workdir``.\"\"\"\n    if not os.path.isdir(workdir):\n        return []\n    out: list[int] = []\n    for name in os.listdir(workdir):\n        m = re.fullmatch(r\"z\\.([0-9]+)\\.pkl\", name)\n        if not m:\n            continue\n        ep = int(m.group(1))\n        if os.path.isdir(os.path.join(workdir, f\"analyze.{ep}\")):\n            out.append(ep)\n    return sorted(out)\n\n\n@dataclass\nclass DashboardExperiment:\n    \"\"\"Everything the dashboard needs for scatter / pair-grid / image preview.\"\"\"\n\n    workdir: str\n    epoch: int\n    kmeans_folder_id: int\n    plot_df: pd.DataFrame\n    all_indices: np.ndarray\n    train_configs: dict[str, Any]\n    particles_path: str\n    datadir: str\n    enc_mode: str\n    kmeans_labels: np.ndarray\n    umap: np.ndarray | None\n    pc: np.ndarray\n    z: np.ndarray\n    _image_dataset: ImageDataset | None = field(\n        default=None, init=False, repr=False, compare=False\n    )\n\n    @property\n    def numeric_columns(self) -> list[str]:\n        cols = [\n            c\n            for c in self.plot_df.select_dtypes(include=[np.number]).columns\n            if c != \"index\"\n        ]\n        return cols\n\n    @property\n    def can_preview_particles(self) -> bool:\n        return self.enc_mode != \"tilt\"\n\n\ndef load_experiment(\n    workdir: str,\n    epoch: int = -1,\n    kmeans: int = -1,\n) -> DashboardExperiment:\n    train_configs_file = os.path.join(workdir, \"config.yaml\")\n    if not os.path.isfile(train_configs_file):\n        raise ValueError(\"Missing config.yaml file in given output folder!\")\n\n    has_z_pkl = any(re.fullmatch(r\"z\\.[0-9]+\\.pkl\", fl) for fl in os.listdir(workdir))\n    if not has_z_pkl:\n        raise NotImplementedError(\n            \"Dashboard scatter views need heterogeneous outputs (z.N.pkl).\"\n        )\n\n    with open(train_configs_file) as f:\n        train_configs = yaml.safe_load(f)\n\n    if epoch == -1:\n        analyzed = list_z_epochs(workdir)\n        if not analyzed:\n            raise ValueError(\n                \"No epochs with analysis outputs — run `cryodrgn analyze` for at least one epoch \"\n                f\"(need {workdir}/analyze.N/ next to z.N.pkl).\"\n            )\n        epoch = max(analyzed)\n\n    anlzdir = os.path.join(workdir, f\"analyze.{epoch}\")\n    if not os.path.isdir(anlzdir):\n        raise ValueError(\n            f\"No analysis available for epoch {epoch} — \"\n            f\"first run `cryodrgn analyze {workdir} {epoch}`\"\n        )\n\n    z = utils.load_pkl(os.path.join(workdir, f\"z.{epoch}.pkl\"))\n\n    ds_args = train_configs[\"dataset_args\"]\n    pose_pkl = ds_args.get(\"poses\") or os.path.join(\n        workdir,\n        f\"pose.{epoch}.pkl\",\n    )\n    rot, trans = utils.load_pkl(pose_pkl)\n\n    ctf_path = ds_args[\"ctf\"]\n    ctf_params = utils.load_pkl(ctf_path) if ctf_path is not None else None\n\n    enc_mode = train_configs[\"model_args\"].get(\"encode_mode\", \"autodec\")\n\n    ind_raw = ds_args[\"ind\"]\n    if isinstance(ind_raw, int):\n        indices = slice(ind_raw)\n    elif ind_raw is not None:\n        indices = utils.load_pkl(ind_raw)\n    else:\n        indices = None\n\n    imgs_fl = ds_args[\"particles\"]\n    datadir = ds_args.get(\"datadir\") or \"\"\n\n    if ctf_params is not None and enc_mode != \"tilt\":\n        all_indices = np.arange(ctf_params.shape[0])\n    elif enc_mode == \"tilt\":\n        pt, _tp = TiltSeriesData.parse_particle_tilt(imgs_fl)\n        all_indices = np.arange(len(pt))\n    else:\n        all_indices = np.arange(len(ImageDataset(mrcfile=imgs_fl, lazy=True)))\n\n    if indices is not None:\n        ctf_params = ctf_params[indices, :] if ctf_params is not None else None\n        all_indices = all_indices[indices]\n        if \"poses\" in ds_args:\n            rot = rot[indices, :, :]\n            trans = trans[indices, :]\n\n    pc, _ = analysis.run_pca(z)\n    umap = utils.load_pkl(os.path.join(anlzdir, \"umap.pkl\"))\n\n    if kmeans == -1:\n        kmeans_dirs = [\n            d\n            for d in os.listdir(anlzdir)\n            if os.path.isdir(os.path.join(anlzdir, d))\n            and re.match(r\"^kmeans[0-9]+$\", d)\n        ]\n        if not kmeans_dirs:\n            raise RuntimeError(\"No k-means outputs found under the analysis folder.\")\n        kmeans_dir = os.path.join(anlzdir, kmeans_dirs[0])\n    else:\n        kmeans_dir = os.path.join(anlzdir, f\"kmeans{kmeans}\")\n        if not os.path.isdir(kmeans_dir):\n            raise ValueError(f\"No k-means results for k={kmeans}.\")\n\n    km_match = re.search(r\"kmeans(\\d+)$\", os.path.basename(kmeans_dir))\n    kmeans_folder_id = int(km_match.group(1)) if km_match else kmeans\n\n    kmeans_lbls = utils.load_pkl(os.path.join(kmeans_dir, \"labels.pkl\"))\n    znorm = np.sum(z**2, axis=1) ** 0.5\n\n    if rot.shape[0] == z.shape[0]:\n        plot_df = analysis.load_dataframe(\n            z=z,\n            pc=pc,\n            euler=transform.Rotation.from_matrix(rot).as_euler(\"zyz\", degrees=True),\n            trans=trans,\n            labels=kmeans_lbls,\n            umap=umap,\n            znorm=znorm,\n        )\n        if ctf_params is not None:\n            plot_df[\"df1\"] = ctf_params[:, 2]\n            plot_df[\"df2\"] = ctf_params[:, 3]\n            plot_df[\"dfang\"] = ctf_params[:, 4]\n            plot_df[\"phase\"] = ctf_params[:, 8]\n    else:\n        plot_df = analysis.load_dataframe(\n            z=z, pc=pc, labels=kmeans_lbls, umap=umap, znorm=znorm\n        )\n\n    return DashboardExperiment(\n        workdir=workdir,\n        epoch=epoch,\n        kmeans_folder_id=kmeans_folder_id,\n        plot_df=plot_df,\n        all_indices=all_indices,\n        train_configs=train_configs,\n        particles_path=imgs_fl,\n        datadir=datadir,\n        enc_mode=enc_mode,\n        kmeans_labels=np.asarray(kmeans_lbls),\n        umap=umap,\n        pc=pc,\n        z=z,\n    )\n\n\ndef particle_image_array(exp: DashboardExperiment, row_index: int) -> np.ndarray:\n    \"\"\"Return a single 2D real-space image for dataframe row ``row_index``.\"\"\"\n    if not exp.can_preview_particles:\n        raise RuntimeError(\"Particle previews are not supported for tilt-series data.\")\n    g = int(exp.all_indices[int(row_index)])\n    if exp._image_dataset is None:\n        exp._image_dataset = ImageDataset(\n            mrcfile=exp.particles_path, lazy=True, datadir=exp.datadir\n        )\n    img = exp._image_dataset.src.images(g, as_numpy=True)\n    if img.ndim == 3:\n        img = img[0]\n    return np.asarray(img, dtype=np.float32)\n"
  },
  {
    "path": "cryodrgn/dashboard/explorer_volumes.py",
    "content": "\"\"\"On-demand decoder volumes + ChimeraX static PNGs and rotating GIFs for the particle explorer.\"\"\"\n\nfrom __future__ import annotations\n\nimport glob\nimport os\nimport re\nimport secrets\nimport shlex\nimport shutil\nimport subprocess\nimport tempfile\nimport threading\nimport time\n\nimport numpy as np\n\nfrom cryodrgn.dashboard.data import DashboardExperiment\n\nDEFAULT_GIF_FRAMES = 40\nDEFAULT_CHIMERAX_PARALLEL = 16\nGIF_DURATION_S = 3.0\n\n_VOL_MRC_CACHE: dict[str, dict] = {}\n_VOL_CACHE_LOCK = threading.Lock()\n_VOL_CACHE_MAX_ENTRIES = 32\n_VOL_CACHE_TTL_S = 7200.0\n\n\ndef _vol_cache_evict_unlocked(token: str) -> None:\n    meta = _VOL_MRC_CACHE.pop(token, None)\n    if meta and meta.get(\"mrc_dir\"):\n        shutil.rmtree(meta[\"mrc_dir\"], ignore_errors=True)\n\n\ndef _vol_cache_prune_unlocked() -> None:\n    now = time.monotonic()\n    dead = [\n        tok\n        for tok, meta in _VOL_MRC_CACHE.items()\n        if now - meta[\"t0\"] > _VOL_CACHE_TTL_S\n    ]\n    for tok in dead:\n        _vol_cache_evict_unlocked(tok)\n    while len(_VOL_MRC_CACHE) >= _VOL_CACHE_MAX_ENTRIES:\n        oldest = min(_VOL_MRC_CACHE.items(), key=lambda kv: kv[1][\"t0\"])[0]\n        _vol_cache_evict_unlocked(oldest)\n\n\ndef _register_vol_mrc_cache(\n    mrc_dir: str, vol_files: list[str], rows: tuple[int, ...]\n) -> str:\n    with _VOL_CACHE_LOCK:\n        _vol_cache_prune_unlocked()\n        token = secrets.token_urlsafe(24)\n        _VOL_MRC_CACHE[token] = {\n            \"mrc_dir\": mrc_dir,\n            \"vol_files\": list(vol_files),\n            \"rows\": rows,\n            \"t0\": time.monotonic(),\n        }\n        return token\n\n\ndef volume_cell_gif_from_cache(\n    token: str,\n    cell_index: int,\n    *,\n    rows_expected: tuple[int, ...],\n    gif_frames: int = DEFAULT_GIF_FRAMES,\n    chimerax_cpus: int = DEFAULT_CHIMERAX_PARALLEL,\n) -> bytes:\n    \"\"\"One rotating GIF from a .mrc path kept after :func:`generate_montage_volume_pngs`.\"\"\"\n    gif_frames = max(4, min(int(gif_frames), 120))\n    chimerax_cpus = max(1, min(int(chimerax_cpus), 32))\n    with _VOL_CACHE_LOCK:\n        meta = _VOL_MRC_CACHE.get(token)\n        if not meta:\n            raise ValueError(\"Unknown or expired volume cache id.\")\n        if time.monotonic() - meta[\"t0\"] > _VOL_CACHE_TTL_S:\n            _vol_cache_evict_unlocked(token)\n            raise ValueError(\"Volume cache expired. Generate volumes again.\")\n        if meta[\"rows\"] != rows_expected:\n            raise ValueError(\"Montage rows do not match cached volumes.\")\n        vfs = meta[\"vol_files\"]\n        if cell_index < 0 or cell_index >= len(vfs):\n            raise ValueError(\"cell_index out of range for cached volumes.\")\n        mrc_path = vfs[cell_index]\n    with tempfile.TemporaryDirectory(prefix=\"cryodrgn_explorer_gif_\") as gif_dir:\n        out_gif = os.path.join(gif_dir, \"cell.gif\")\n        mrc_to_rotating_gif(\n            mrc_path,\n            out_gif,\n            gif_frames=gif_frames,\n            ncpus=chimerax_cpus,\n        )\n        with open(out_gif, \"rb\") as fh:\n            return fh.read()\n\n\ndef save_cached_volumes_to_dir(\n    token: str,\n    out_dir: str,\n    *,\n    filename_prefix: str = \"volume\",\n) -> list[str]:\n    \"\"\"Copy cached decoded ``.mrc`` files to a user-selected folder.\n\n    Returns absolute output paths in save order.\n    \"\"\"\n    if not out_dir:\n        raise ValueError(\"Choose an output folder.\")\n    out_dir = os.path.abspath(out_dir)\n    with _VOL_CACHE_LOCK:\n        meta = _VOL_MRC_CACHE.get(token)\n        if not meta:\n            raise ValueError(\"Unknown or expired volume cache id.\")\n        if time.monotonic() - meta[\"t0\"] > _VOL_CACHE_TTL_S:\n            _vol_cache_evict_unlocked(token)\n            raise ValueError(\"Volume cache expired. Generate volumes again.\")\n        vol_files = list(meta[\"vol_files\"])\n    if not vol_files:\n        raise ValueError(\"No cached volumes available to save.\")\n    os.makedirs(out_dir, exist_ok=True)\n    saved_paths: list[str] = []\n    for i, src in enumerate(vol_files, start=1):\n        if not os.path.isfile(src):\n            raise ValueError(\n                \"Cached volume files are no longer available. Regenerate first.\"\n            )\n        dst = os.path.join(out_dir, f\"{filename_prefix}_{i:03d}.mrc\")\n        shutil.copy2(src, dst)\n        saved_paths.append(dst)\n    return saved_paths\n\n\ndef torch_cuda_available() -> bool:\n    try:\n        import torch\n\n        return bool(torch.cuda.is_available())\n    except Exception:\n        return False\n\n\ndef chimerax_path() -> str:\n    p = os.environ.get(\"CHIMERAX_PATH\", \"\").strip()\n    if not p:\n        raise EnvironmentError(\n            \"CHIMERAX_PATH is not set. Set it to your ChimeraX executable \"\n            \"(same as for cryodrgn-experiments pipelines) and restart the dashboard.\"\n        )\n    return p\n\n\ndef run_chimerax_cmds(\n    cmds: list[str], *, catch_errors: bool = False\n) -> tuple[str, str]:\n    \"\"\"Run ChimeraX offscreen with semicolon-separated commands (see pipelines/tile.py).\"\"\"\n    cx = chimerax_path()\n    joined = \" ; \".join(cmds)\n    proc = subprocess.run(\n        f\"{shlex.quote(cx)} --offscreen --cmd {shlex.quote(joined)}\",\n        shell=True,\n        capture_output=True,\n        text=True,\n    )\n    out, err = proc.stdout or \"\", proc.stderr or \"\"\n    if catch_errors and err.strip():\n        raise RuntimeError(f\"ChimeraX stderr:\\n{err}\\nstdout:\\n{out}\")\n    if proc.returncode != 0:\n        raise RuntimeError(f\"ChimeraX exited with {proc.returncode}.\\n{err}\\n{out}\")\n    return out, err\n\n\ndef explorer_volumes_eligible(exp: DashboardExperiment) -> bool:\n    \"\"\"GPU present, SPA (not tilt), and weights file exists for this epoch.\"\"\"\n    if not exp.can_preview_particles:\n        return False\n    if not torch_cuda_available():\n        return False\n    w = os.path.join(exp.workdir, f\"weights.{exp.epoch}.pkl\")\n    return os.path.isfile(w)\n\n\ndef _config_yaml_path(workdir: str) -> str:\n    y = os.path.join(workdir, \"config.yaml\")\n    if os.path.isfile(y):\n        return y\n    p = os.path.join(workdir, \"config.pkl\")\n    if os.path.isfile(p):\n        return p\n    raise FileNotFoundError(f\"No config.yaml or config.pkl under {workdir}\")\n\n\ndef _is_drgnai_config(train_configs: dict) -> bool:\n    return \"data_norm_mean\" in train_configs\n\n\ndef _decode_z_values_classic(\n    exp: DashboardExperiment,\n    z_values: np.ndarray,\n    out_dir: str,\n    device: int = 0,\n) -> None:\n    \"\"\"Decode arbitrary z-values to ``.mrc`` volumes using classic cryoDRGN.\"\"\"\n    from cryodrgn import analysis\n\n    os.makedirs(out_dir, exist_ok=True)\n    zfile = os.path.join(out_dir, \"z_values.txt\")\n    np.savetxt(zfile, z_values)\n    weights = os.path.join(exp.workdir, f\"weights.{exp.epoch}.pkl\")\n    cfg = _config_yaml_path(exp.workdir)\n    analysis.gen_volumes(\n        weights,\n        cfg,\n        zfile,\n        out_dir,\n        device=device,\n        Apix=1.0,\n        vol_start_index=1,\n    )\n\n\ndef _drgnai_volume_generator(exp: DashboardExperiment):\n    \"\"\"Build a DRGN-AI ``VolumeGenerator`` from checkpoint + train config.\"\"\"\n    import torch\n\n    from cryodrgn import models_ai as models\n    from cryodrgn.analysis_drgnai import VolumeGenerator\n    from cryodrgn.lattice import Lattice\n\n    ckpt_path = os.path.join(exp.workdir, f\"weights.{exp.epoch}.pkl\")\n    try:\n        checkpoint = torch.load(ckpt_path, map_location=\"cpu\", weights_only=False)\n    except TypeError:\n        checkpoint = torch.load(ckpt_path, map_location=\"cpu\")\n    hypervolume_params = checkpoint[\"hypervolume_params\"]\n    hypervolume = models.HyperVolume(**hypervolume_params)\n    hypervolume.load_state_dict(checkpoint[\"hypervolume_state_dict\"])\n    hypervolume.eval()\n    device = torch.device(\"cuda:0\" if torch.cuda.is_available() else \"cpu\")\n    hypervolume.to(device)\n\n    lattice = Lattice(\n        checkpoint[\"hypervolume_params\"][\"resolution\"],\n        extent=0.5,\n        device=device,\n    )\n    zdim = int(checkpoint[\"hypervolume_params\"][\"z_dim\"])\n    radius_mask = checkpoint.get(\"output_mask_radius\")\n    tc = exp.train_configs\n    data_norm = (\n        float(tc.get(\"data_norm_mean\", 0.0)),\n        float(tc.get(\"data_norm_std\", 1.0)),\n    )\n    vg = VolumeGenerator(\n        hypervolume,\n        lattice,\n        zdim,\n        invert=False,\n        radius_mask=radius_mask,\n        data_norm=data_norm,\n        vol_start_index=1,\n        apix=1.0,\n    )\n    return vg\n\n\ndef _decode_z_values_drgnai(\n    exp: DashboardExperiment,\n    z_values: np.ndarray,\n    out_dir: str,\n) -> None:\n    \"\"\"Decode arbitrary z-values to ``.mrc`` volumes using DRGN-AI.\"\"\"\n    os.makedirs(out_dir, exist_ok=True)\n    vg = _drgnai_volume_generator(exp)\n    vg.gen_volumes(out_dir, z_values)\n\n\ndef _sorted_vol_mrc_paths(mrc_dir: str, n_take: int) -> list[str]:\n    vol_files = glob.glob(os.path.join(mrc_dir, \"vol_*.mrc\"))\n\n    def _vol_index(p: str) -> int:\n        m = re.search(r\"vol_(\\d+)\", os.path.basename(p))\n        return int(m.group(1)) if m else 0\n\n    vol_files.sort(key=_vol_index)\n    if len(vol_files) < n_take:\n        raise RuntimeError(\n            f\"Expected {n_take} volumes, found {len(vol_files)} under {mrc_dir}.\"\n        )\n    return vol_files[:n_take]\n\n\ndef _mpl_retrim_png(out_png: str, dpi: int) -> None:\n    \"\"\"Re-save ``out_png`` with matplotlib (removes ChimeraX border and pads evenly).\"\"\"\n    import matplotlib.pyplot as plt\n\n    fig, ax = plt.subplots(figsize=(5, 5))\n    ax.imshow(plt.imread(out_png))\n    ax.set_xticks([])\n    ax.set_yticks([])\n    for s in ax.spines.values():\n        s.set_visible(False)\n    fig.savefig(out_png, dpi=dpi, bbox_inches=\"tight\", pad_inches=0)\n    plt.close(fig)\n\n\ndef _chimerax_render_cmds(\n    mrc_path: str, out_png: str, dpi: int, *, vol_name: str, turn_y: float | None\n) -> list[str]:\n    \"\"\"ChimeraX cmd list rendering a single view (optional Y-axis rotation).\"\"\"\n    qvol = shlex.quote(mrc_path)\n    qpng = shlex.quote(out_png)\n    cmds = [\n        f\"open {qvol} name {vol_name} \",\n        \"set bgColor white \",\n        \"volume center #1\",\n        \"volume color cornflowerblue\",\n    ]\n    if turn_y is not None:\n        cmds.append(f\"turn y {turn_y} \")\n    cmds += [f\"save {qpng} width {dpi * 5} height {dpi * 5} \", \"exit\"]\n    return cmds\n\n\ndef mrc_to_static_png(mrc_path: str, out_png: str, dpi: int = 100) -> None:\n    \"\"\"Single ChimeraX view (default camera after ``volume center``) — no rotation.\"\"\"\n    cmds = _chimerax_render_cmds(mrc_path, out_png, dpi, vol_name=\"vol000\", turn_y=None)\n    run_chimerax_cmds(cmds, catch_errors=False)\n    _mpl_retrim_png(out_png, dpi)\n\n\ndef mrc_to_rotating_gif(\n    mrc_path: str,\n    out_gif: str,\n    *,\n    gif_frames: int = DEFAULT_GIF_FRAMES,\n    ncpus: int = DEFAULT_CHIMERAX_PARALLEL,\n    dpi: int = 100,\n) -> None:\n    \"\"\"ChimeraX renders each rotation frame; assemble an animated GIF (cf. pipelines/tile.py).\"\"\"\n    from PIL import Image\n\n    gif_frames = max(4, int(gif_frames))\n    ncpus = max(1, int(ncpus))\n    frame_rots = np.linspace(0, 360, gif_frames, endpoint=False)\n    tmpdir = tempfile.mkdtemp(prefix=\"cryodrgn_explorer_vol_\")\n    try:\n\n        def one_frame(frame_rot: float) -> tuple[float, str]:\n            png = os.path.join(tmpdir, f\"f{frame_rot:.6f}.png\")\n            vol_name = f\"vol000_frame{frame_rot:.4g}\"\n            cmds = _chimerax_render_cmds(\n                mrc_path, png, dpi, vol_name=vol_name, turn_y=float(frame_rot)\n            )\n            run_chimerax_cmds(cmds, catch_errors=False)\n            _mpl_retrim_png(png, dpi)\n            return frame_rot, png\n\n        try:\n            from joblib import Parallel, delayed\n\n            pairs = Parallel(n_jobs=min(ncpus, gif_frames))(\n                delayed(one_frame)(rot) for rot in frame_rots\n            )\n        except ImportError:\n            pairs = [one_frame(float(rot)) for rot in frame_rots]\n        pairs.sort(key=lambda x: x[0])\n        paths = [p for _, p in pairs]\n        images = [Image.open(p) for p in paths]\n        frame_ms = max(20, int(GIF_DURATION_S * 1000 / gif_frames))\n        images[0].save(\n            out_gif,\n            save_all=True,\n            append_images=images[1:],\n            duration=frame_ms,\n            loop=0,\n        )\n        for im in images:\n            im.close()\n    finally:\n        shutil.rmtree(tmpdir, ignore_errors=True)\n\n\ndef _decode_z_values_to_vol_paths(\n    exp: DashboardExperiment, z_values: np.ndarray, mrc_dir: str\n) -> list[str]:\n    if _is_drgnai_config(exp.train_configs):\n        _decode_z_values_drgnai(exp, z_values, mrc_dir)\n    else:\n        _decode_z_values_classic(exp, z_values, mrc_dir, device=0)\n    return _sorted_vol_mrc_paths(mrc_dir, len(z_values))\n\n\ndef generate_trajectory_volume_pngs(\n    exp: DashboardExperiment,\n    z_values: np.ndarray,\n) -> tuple[list[bytes], str]:\n    \"\"\"Decode volumes along a z-space trajectory and render ChimeraX static PNGs.\n\n    ``z_values`` is an ``(n_points, zdim)`` array of z-latent-space coordinates\n    (e.g. from direct interpolation or nearest-neighbor lookup).\n    Returns ``(png_bytes_list, cache_token)``.\n    \"\"\"\n    z_values = np.asarray(z_values, dtype=np.float64)\n    if z_values.ndim != 2 or z_values.shape[1] != exp.z.shape[1]:\n        raise ValueError(\n            f\"z_values must be (n, {exp.z.shape[1]}); got shape {z_values.shape}\"\n        )\n\n    mrc_dir = tempfile.mkdtemp(prefix=\"cryodrgn_trajectory_mrc_\")\n    try:\n        vol_files = _decode_z_values_to_vol_paths(exp, z_values, mrc_dir)\n        png_bytes_list: list[bytes] = []\n        with tempfile.TemporaryDirectory(prefix=\"cryodrgn_trajectory_png_\") as png_dir:\n            for i, vf in enumerate(vol_files):\n                out_png = os.path.join(png_dir, f\"cell_{i}.png\")\n                mrc_to_static_png(vf, out_png)\n                with open(out_png, \"rb\") as fh:\n                    png_bytes_list.append(fh.read())\n        token = _register_vol_mrc_cache(mrc_dir, vol_files, ())\n        return png_bytes_list, token\n    except Exception:\n        shutil.rmtree(mrc_dir, ignore_errors=True)\n        raise\n\n\ndef generate_montage_volume_pngs(\n    exp: DashboardExperiment,\n    rows: list[int],\n) -> tuple[list[bytes], str]:\n    \"\"\"Decode volumes for ``rows``, static ChimeraX PNG per cell, and cache .mrc paths.\n\n    Returns ``(png_bytes_list, cache_token)``. The token is required for\n    :func:`volume_cell_gif_from_cache` so animations reuse the same decoded volumes.\n    \"\"\"\n    rows = [int(r) for r in rows]\n    n = len(exp.z)\n    if not rows or any(r < 0 or r >= n for r in rows):\n        raise ValueError(\"Invalid plot row indices for volume generation.\")\n\n    mrc_dir = tempfile.mkdtemp(prefix=\"cryodrgn_explorer_mrc_\")\n    try:\n        zsel = exp.z[np.asarray(rows, dtype=int)]\n        vol_files = _decode_z_values_to_vol_paths(exp, zsel, mrc_dir)\n        png_bytes_list: list[bytes] = []\n        with tempfile.TemporaryDirectory(prefix=\"cryodrgn_explorer_png_\") as png_dir:\n            for i, vf in enumerate(vol_files):\n                out_png = os.path.join(png_dir, f\"cell_{i}.png\")\n                mrc_to_static_png(vf, out_png)\n                with open(out_png, \"rb\") as fh:\n                    png_bytes_list.append(fh.read())\n        token = _register_vol_mrc_cache(mrc_dir, vol_files, tuple(rows))\n        return png_bytes_list, token\n    except Exception:\n        shutil.rmtree(mrc_dir, ignore_errors=True)\n        raise\n"
  },
  {
    "path": "cryodrgn/dashboard/mpl_style.py",
    "content": "\"\"\"Matplotlib rc settings aligned with https://ezlab.princeton.edu/ (Barlow / Roboto).\"\"\"\n\nfrom __future__ import annotations\n\nfrom contextlib import contextmanager\n\nimport matplotlib.pyplot as plt\n\n# Same ordering as ezlab main.css (Barlow first, Roboto second); local fallbacks for Agg.\nEZLAB_SANS_SERIF = [\n    \"Barlow\",\n    \"Roboto\",\n    \"DejaVu Sans\",\n    \"Helvetica\",\n    \"Arial\",\n    \"sans-serif\",\n]\n\n\n@contextmanager\ndef ezlab_matplotlib_rc():\n    with plt.rc_context(\n        {\n            \"font.family\": \"sans-serif\",\n            \"font.sans-serif\": EZLAB_SANS_SERIF,\n        }\n    ):\n        yield\n"
  },
  {
    "path": "cryodrgn/dashboard/plots.py",
    "content": "\"\"\"Plotly figures for the dashboard; pair grid uses Matplotlib + Seaborn (PNG).\"\"\"\n\nfrom __future__ import annotations\n\nimport io\nimport re\nfrom collections.abc import Collection\nfrom typing import Any, cast\n\nimport matplotlib.colors as mcolors\nimport matplotlib.lines as mlines\nimport matplotlib.pyplot as plt\nimport numpy as np\nimport pandas as pd\nimport plotly.graph_objects as go\nimport seaborn as sns\nfrom matplotlib.offsetbox import (\n    AnchoredOffsetbox,\n    DrawingArea,\n    HPacker,\n    TextArea,\n)\nfrom matplotlib.patches import Rectangle\nfrom seaborn.distributions import (\n    _freedman_diaconis_bins,  # type: ignore[attr-defined]\n)\nfrom seaborn.palettes import blend_palette\nfrom seaborn.utils import set_hls_values\n\nfrom cryodrgn import analysis\nfrom cryodrgn.dashboard.data import DashboardExperiment\nfrom cryodrgn.dashboard.mpl_style import ezlab_matplotlib_rc\n\n\ndef _lower_color_series_is_discrete(s: pd.Series) -> bool:\n    \"\"\"Treat integer / categorical / few whole-valued floats as discrete coloring.\"\"\"\n    s = s.dropna()\n    if len(s) == 0:\n        return False\n    if pd.api.types.is_bool_dtype(s):\n        return True\n    if isinstance(s.dtype, pd.CategoricalDtype):\n        return True\n    if pd.api.types.is_integer_dtype(s) and not pd.api.types.is_float_dtype(s):\n        return True\n    if s.dtype == object:\n        return True\n    if pd.api.types.is_float_dtype(s):\n        u = np.unique(s.to_numpy())\n        if len(u) > 40:\n            return False\n        if len(u) == 0:\n            return False\n        return bool(\n            np.all(np.isfinite(u)) and np.allclose(u, np.round(u), rtol=0, atol=1e-8)\n        )\n    return False\n\n\n# Pastel blue for upper-triangle scatter (matplotlib).\n_UPPER_SCATTER_BLUE = \"#9ec5e8\"\n# Matches ``base.html`` ``--cream`` (page background).\n_DASHBOARD_CREAM = \"#faf8f4\"\n# Default sequential scale for continuous covariates (Plotly name + Matplotlib cmap).\nDEFAULT_DASHBOARD_CONTINUOUS_PALETTE = \"Viridis\"\n_DASHBOARD_PALETTE_TO_MPL: dict[str, str] = {\n    \"Viridis\": \"viridis\",\n    \"Plasma\": \"plasma\",\n    \"Inferno\": \"inferno\",\n    \"Magma\": \"magma\",\n    \"Cividis\": \"cividis\",\n    \"Turbo\": \"turbo\",\n}\n\n\ndef normalize_continuous_palette(raw: str | None) -> str:\n    \"\"\"Map a user/API string to a supported Plotly colorscale name.\"\"\"\n    if not raw or not isinstance(raw, str):\n        return DEFAULT_DASHBOARD_CONTINUOUS_PALETTE\n    s = raw.strip()\n    for pk in _DASHBOARD_PALETTE_TO_MPL:\n        if pk.lower() == s.lower():\n            return pk\n    return DEFAULT_DASHBOARD_CONTINUOUS_PALETTE\n\n\ndef mpl_cmap_for_palette(plotly_palette: str) -> str:\n    return _DASHBOARD_PALETTE_TO_MPL.get(\n        plotly_palette,\n        _DASHBOARD_PALETTE_TO_MPL[DEFAULT_DASHBOARD_CONTINUOUS_PALETTE],\n    )\n\n\n# Pair grid: gutter between cells (fraction of average subplot width/height).\n_PAIR_CELL_WSPACE = 0.06\n_PAIR_CELL_HSPACE = 0.06\n\n# Figure margins for the pair subplot block (before ``_refine_pair_grid_right_margin``).\n_PAIR_GRID_LEFT = 0.035\n_PAIR_GRID_TOP = 0.98\n_PAIR_GRID_BOTTOM = 0.06\n_PAIR_GRID_RIGHT_INITIAL = 0.68\n_PAIR_GRID_RIGHT_PLACEHOLDER = 0.712\n\n_UMAP_RE = re.compile(r\"(?i)^umap\")\n\n_PLOTLY_FONT = dict(\n    family=\"Barlow, Roboto, -apple-system, BlinkMacSystemFont, sans-serif\",\n    size=13,\n)\n\n\n# ---------------------------------------------------------------------------\n# Shared helpers\n# ---------------------------------------------------------------------------\n\n\ndef _subsample(\n    df: pd.DataFrame,\n    max_points: int | None,\n    *,\n    seed: int = 0,\n) -> tuple[pd.DataFrame, np.ndarray]:\n    \"\"\"Random subsample of *df*; returns ``(sub_df, original_row_indices)``.\"\"\"\n    n = len(df)\n    if max_points is not None and n > max_points:\n        pick = np.random.default_rng(seed).choice(\n            n,\n            size=max_points,\n            replace=False,\n        )\n        return (\n            df.iloc[pick].reset_index(drop=True),\n            pick.astype(np.int64, copy=False),\n        )\n    return df, np.arange(n, dtype=np.int64)\n\n\ndef _axes_cell_bboxes(axes: np.ndarray) -> list[dict[str, float]]:\n    \"\"\"Per-cell axis bounding boxes in figure coordinates (row-major).\"\"\"\n    zdim = int(axes.shape[0])\n    out: list[dict[str, float]] = []\n    for i in range(zdim):\n        for j in range(zdim):\n            bb = axes[i, j].get_position()\n            out.append(\n                {\n                    \"x0\": float(bb.x0),\n                    \"y0\": float(bb.y0),\n                    \"x1\": float(bb.x1),\n                    \"y1\": float(bb.y1),\n                }\n            )\n    return out\n\n\ndef _plotly_to_json(fig: go.Figure) -> str:\n    sj = fig.to_json()\n    if sj is None:\n        raise RuntimeError(\"Plotly failed to serialize figure.\")\n    return sj\n\n\ndef _labels_colors_and_legend_items(\n    values: pd.Series,\n) -> tuple[list[str], list[dict[str, str]]]:\n    \"\"\"Point colors and legend items for k-means-style integer labels.\"\"\"\n    codes_arr, uniques = pd.factorize(values, sort=True)\n    codes = np.asarray(codes_arr, dtype=np.int64)\n    pal = list(analysis._get_chimerax_colors(max(len(uniques), 1)))\n    colors: list[str] = []\n    for code in codes:\n        if int(code) < 0:\n            colors.append(\"#aab4bf\")\n        else:\n            colors.append(pal[int(code) % len(pal)])\n    items: list[dict[str, str]] = []\n    for idx, u in enumerate(uniques):\n        if pd.isna(u):\n            continue\n        items.append(\n            {\n                \"label\": _lower_legend_entry_label(\"labels\", u),\n                \"color\": pal[idx % len(pal)],\n            }\n        )\n    if bool(values.isna().any()):\n        items.append({\"label\": \"(missing)\", \"color\": \"#aab4bf\"})\n    return colors, items\n\n\ndef _continuous_series_stats(values: pd.Series) -> tuple[np.ndarray, float, float]:\n    \"\"\"Return numeric array plus robust (min,max) bounds for continuous colouring.\"\"\"\n    color_num = cast(pd.Series, pd.to_numeric(values, errors=\"coerce\"))\n    cvals = np.asarray(color_num, dtype=np.float64)\n    cfinite = cvals[np.isfinite(cvals)]\n    if cfinite.size == 0:\n        cmin, cmax = 0.0, 1.0\n    elif np.isclose(cfinite.min(), cfinite.max()):\n        cmin = float(cfinite.min()) - 0.5\n        cmax = float(cfinite.max()) + 0.5\n    else:\n        cmin = float(np.min(cfinite))\n        cmax = float(np.max(cfinite))\n    return cvals, cmin, cmax\n\n\n# ---------------------------------------------------------------------------\n# Public API\n# ---------------------------------------------------------------------------\n\n\ndef pair_grid_skeleton_placeholder_layout(\n    zdim: int,\n) -> list[dict[str, float]]:\n    \"\"\"Cell bboxes for the HTML skeleton before the first PNG loads.\"\"\"\n    if zdim < 1:\n        return []\n    with ezlab_matplotlib_rc():\n        fig, axes = plt.subplots(\n            zdim,\n            zdim,\n            figsize=(4, 4),\n            squeeze=False,\n        )\n        fig.subplots_adjust(\n            left=_PAIR_GRID_LEFT,\n            right=_PAIR_GRID_RIGHT_PLACEHOLDER,\n            top=_PAIR_GRID_TOP,\n            bottom=_PAIR_GRID_BOTTOM,\n            wspace=_PAIR_CELL_WSPACE,\n            hspace=_PAIR_CELL_HSPACE,\n        )\n        out = _axes_cell_bboxes(np.asarray(axes))\n        plt.close(fig)\n        return out\n\n\ndef _pair_jointplot_hex_cmap(color: str | None = None):\n    \"\"\"Same sequential colormap as ``sns.jointplot(..., kind=\\\"hex\\\")`` (default ``color``).\"\"\"\n    if color is None:\n        color = \"C0\"\n    color_rgb = mcolors.to_rgb(color)\n    ramp = [set_hls_values(color_rgb, l=val) for val in np.linspace(1, 0, 12)]\n    return blend_palette(ramp, as_cmap=True)\n\n\ndef _pair_jointplot_hex_gridsize(x: np.ndarray, y: np.ndarray) -> int:\n    \"\"\"Match ``sns.jointplot`` hex ``gridsize`` (Freedman–Diaconis, cap 50).\"\"\"\n    xb = min(_freedman_diaconis_bins(x), 50)\n    yb = min(_freedman_diaconis_bins(y), 50)\n    return max(int(np.mean([xb, yb])), 1)\n\n\ndef _refine_pair_grid_right_margin(\n    fig: plt.Figure,\n    *,\n    grid_side_in: float,\n    left_m: float,\n    top_m: float,\n    bottom_m: float,\n    right_artist,\n    max_gap_inches: float,\n) -> None:\n    \"\"\"Set subplot ``right`` so gap to legend / color bar is at most ``max_gap_inches`` wide.\"\"\"\n    h_frac = top_m - bottom_m\n    fig_h = grid_side_in / h_frac\n    for _ in range(2):\n        fig.canvas.draw()\n        renderer = fig.canvas.get_renderer()\n        if hasattr(right_artist, \"get_tightbbox\"):\n            bb = right_artist.get_tightbbox(renderer)\n        else:\n            bb = right_artist.get_window_extent(renderer)\n        bb_fig = bb.transformed(fig.transFigure.inverted())\n        x0 = float(bb_fig.x0)\n        fig_w_in = float(fig.get_figwidth())\n        max_gap_frac = max_gap_inches / fig_w_in\n        eps = 2.0 / (fig.dpi * fig_w_in)\n        right_m2 = x0 - max(max_gap_frac, eps)\n        right_m2 = max(right_m2, left_m + 0.12)\n        right_m2 = min(right_m2, x0 - eps)\n        w_sub = right_m2 - left_m\n        if w_sub <= 0.02:\n            break\n        fig_w_new = grid_side_in / w_sub\n        fig.set_size_inches(fig_w_new, fig_h)\n        fig.subplots_adjust(\n            left=left_m,\n            right=right_m2,\n            top=top_m,\n            bottom=bottom_m,\n            wspace=_PAIR_CELL_WSPACE,\n            hspace=_PAIR_CELL_HSPACE,\n        )\n\n\ndef _pair_lower_triangle_pictogram_da(px: float = 28.0) -> DrawingArea:\n    \"\"\"4×4 lower-triangle mini-grid (matches dashboard ``picto_lower`` SVG).\"\"\"\n    gap = 0.75\n    inner = max(px - 3 * gap, 1.0)\n    cs = inner / 4.0\n    da = DrawingArea(px, px, clip=False)\n    lo = \"#e8ecf1\"\n    hi = \"#3d5a80\"\n    # Rows bottom → top in figure space (matches SVG rows bottom → top).\n    fills_from_bottom = (\n        (hi, hi, hi, lo),\n        (hi, hi, lo, lo),\n        (hi, lo, lo, lo),\n        (lo, lo, lo, lo),\n    )\n    for row in range(4):\n        for col in range(4):\n            x = col * (cs + gap)\n            y = row * (cs + gap)\n            da.add_artist(\n                Rectangle(\n                    (x, y),\n                    cs,\n                    cs,\n                    facecolor=fills_from_bottom[row][col],\n                    edgecolor=\"#8899aa\",\n                    linewidth=0.35,\n                )\n            )\n    return da\n\n\ndef _lower_legend_covariate_title(\n    lower_color_col: str, exp: DashboardExperiment\n) -> str:\n    if lower_color_col == \"labels\":\n        return f\"kmeans{exp.kmeans_folder_id} labels\"\n    return lower_color_col\n\n\ndef _lower_legend_entry_label(lower_color_col: str, u: Any) -> str:\n    \"\"\"1-based cluster indices for the ``labels`` (k-means) column.\"\"\"\n    if pd.isna(u):\n        return str(u)\n    if lower_color_col == \"labels\":\n        if isinstance(u, (bool, np.bool_)):\n            return str(u)\n        if isinstance(u, (int, np.integer)):\n            return str(int(u) + 1)\n        if isinstance(u, float) and np.isfinite(u) and u == int(u):\n            return str(int(u) + 1)\n        try:\n            fu = float(u)\n            if np.isfinite(fu) and fu == int(fu):\n                return str(int(fu) + 1)\n        except (TypeError, ValueError):\n            pass\n    return str(u)\n\n\n_EDGE_LABEL_COLOR = \"#243b53\"\n\n\ndef _draw_pair_grid_edge_labels(\n    fig: plt.Figure,\n    axes: np.ndarray,\n    *,\n    zdim: int,\n    left_m: float,\n    top_m: float,\n    bottom_m: float,\n    right_axes: float,\n    fontsize: float,\n    edge_gap: float = 0.008,\n) -> None:\n    \"\"\"Draw ``zdim N`` labels on all four edges of the pair grid.\"\"\"\n    right_gap = edge_gap * 0.6\n    common = dict(fontsize=fontsize, color=_EDGE_LABEL_COLOR, fontweight=\"bold\")\n    # Top edge (skip col 0 to avoid the diagonal).\n    for j in range(1, zdim):\n        bb = axes[0, j].get_position()\n        fig.text(\n            bb.x0 + bb.width / 2.0,\n            top_m + edge_gap,\n            f\"zdim {j + 1}\",\n            ha=\"center\",\n            va=\"bottom\",\n            **common,\n        )\n    # Bottom edge (skip the last column to avoid the diagonal).\n    for j in range(zdim - 1):\n        bb = axes[zdim - 1, j].get_position()\n        fig.text(\n            bb.x0 + bb.width / 2.0,\n            bottom_m - edge_gap,\n            f\"zdim {j + 1}\",\n            ha=\"center\",\n            va=\"top\",\n            **common,\n        )\n    # Right edge (skip the last row to avoid the diagonal).\n    for i in range(zdim - 1):\n        bb = axes[i, zdim - 1].get_position()\n        fig.text(\n            right_axes + right_gap,\n            bb.y0 + bb.height / 2.0,\n            f\"zdim {i + 1}\",\n            ha=\"left\",\n            va=\"center\",\n            rotation=270,\n            **common,\n        )\n    # Left edge (skip the first row to avoid the diagonal).\n    for i in range(1, zdim):\n        bb = axes[i, 0].get_position()\n        fig.text(\n            left_m - edge_gap,\n            bb.y0 + bb.height / 2.0,\n            f\"zdim {i + 1}\",\n            ha=\"right\",\n            va=\"center\",\n            rotation=90,\n            **common,\n        )\n\n\ndef _draw_pair_grid_diagonal_legends(\n    axes: np.ndarray,\n    *,\n    zdim: int,\n    mpl_cmap: str,\n    diagonal_color_ranges: list[tuple[float, float] | None],\n    label_fontsize: float,\n) -> None:\n    \"\"\"Inset colour-bar + label in the bottom-left of each diagonal panel.\"\"\"\n    grad_left, grad_bottom = 0.115, 0.028\n    grad_width, grad_height = 0.24, 0.044\n    side_gap = grad_bottom * 0.5\n    bbox = {\n        \"boxstyle\": \"round,pad=0.16\",\n        \"facecolor\": (250 / 255, 248 / 255, 244 / 255, 0.9),\n        \"edgecolor\": \"none\",\n    }\n    for k in range(zdim):\n        ax = axes[k, k]\n        ax.text(\n            grad_left + grad_width / 2.0,\n            0.10,\n            f\"zdim {k + 1}\",\n            transform=ax.transAxes,\n            fontsize=max(9.6, label_fontsize * 0.864),\n            color=_EDGE_LABEL_COLOR,\n            fontweight=\"bold\",\n            ha=\"center\",\n            va=\"bottom\",\n            clip_on=True,\n            bbox=bbox,\n        )\n        zrange = diagonal_color_ranges[k]\n        if zrange is None:\n            continue\n        zmin, zmax = zrange\n        grad_ax = ax.inset_axes(\n            [grad_left, grad_bottom, grad_width, grad_height],\n            transform=ax.transAxes,\n        )\n        grad = np.linspace(0.0, 1.0, 128, dtype=np.float64).reshape(1, -1)\n        grad_ax.imshow(grad, cmap=mpl_cmap, aspect=\"auto\", origin=\"lower\")\n        grad_ax.set_xticks([])\n        grad_ax.set_yticks([])\n        for spine in grad_ax.spines.values():\n            spine.set_linewidth(0.6)\n            spine.set_color(\"#6b7c8d\")\n        y_mid = grad_bottom + grad_height / 2.0\n        tick_kwargs = dict(\n            transform=ax.transAxes,\n            fontsize=max(8.4, label_fontsize * 0.672),\n            color=_EDGE_LABEL_COLOR,\n            va=\"center\",\n            clip_on=True,\n        )\n        ax.text(grad_left - side_gap, y_mid, f\"{zmin:.2g}\", ha=\"right\", **tick_kwargs)\n        ax.text(\n            grad_left + grad_width + side_gap,\n            y_mid,\n            f\"{zmax:.2g}\",\n            ha=\"left\",\n            **tick_kwargs,\n        )\n\n\ndef _attach_pair_lower_legend_caption(\n    fig: plt.Figure,\n    leg: Any,\n    covariate_title: str,\n    *,\n    title_fontsize: float = 24.0,\n) -> None:\n    \"\"\"Legend title row: lower-triangle pictogram + covariate name (no ▽ glyph).\"\"\"\n    fig.canvas.draw()\n    renderer = fig.canvas.get_renderer()\n    bb_disp = leg.get_window_extent(renderer)\n    bb_fig = bb_disp.transformed(fig.transFigure.inverted())\n    pict = _pair_lower_triangle_pictogram_da(26.0)\n    text_area = TextArea(\n        f\"  {covariate_title}\",\n        textprops=dict(\n            fontsize=title_fontsize,\n            fontweight=\"bold\",\n            color=\"#243b53\",\n        ),\n    )\n    pack = HPacker(children=[pict, text_area], align=\"center\", pad=0, sep=2)\n    y_top = min(0.998, float(bb_fig.y1) + 0.014)\n    ab = AnchoredOffsetbox(\n        \"lower left\",\n        child=pack,\n        frameon=False,\n        bbox_to_anchor=(float(bb_fig.x0), y_top),\n        bbox_transform=fig.transFigure,\n        borderpad=0,\n    )\n    fig.add_artist(ab)\n\n\ndef scatter_json(\n    exp: DashboardExperiment,\n    xcol: str,\n    ycol: str,\n    color_col: str | None,\n    max_points: int | None = 120_000,\n    *,\n    preselect_plot_df_rows: Collection[int] | None = None,\n    use_webgl: bool = True,\n    marker_size: float = 4,\n    continuous_palette: str | None = None,\n) -> str:\n    plotly_cs = normalize_continuous_palette(continuous_palette)\n    sub, row_indices = _subsample(exp.plot_df, max_points, seed=0)\n\n    if color_col and color_col != \"none\" and color_col in sub.columns:\n        if color_col == \"labels\":\n            colors, _legend_items = _labels_colors_and_legend_items(sub[color_col])\n            marker = dict(\n                size=marker_size,\n                opacity=0.35,\n                color=colors,\n            )\n        else:\n            marker = dict(\n                size=marker_size,\n                opacity=0.35,\n                color=sub[color_col],\n                colorscale=plotly_cs,\n            )\n    else:\n        marker = dict(size=marker_size, opacity=0.35, color=\"#4a5568\")\n\n    idx_arr = sub[\"index\"].to_numpy()\n    row_arr = np.asarray(row_indices, dtype=np.int64)\n    n_pts = len(sub)\n    if color_col and color_col != \"none\" and color_col in sub.columns:\n        disp = np.empty(n_pts, dtype=object)\n        if color_col == \"labels\":\n            cv = sub[color_col]\n            for i in range(n_pts):\n                disp[i] = _lower_legend_entry_label(\"labels\", cv.iloc[i])\n        else:\n            color_num = cast(pd.Series, pd.to_numeric(sub[color_col], errors=\"coerce\"))\n            for i in range(n_pts):\n                v = color_num.iloc[i]\n                if pd.isna(v):\n                    disp[i] = None\n                else:\n                    fv = float(v)\n                    disp[i] = fv if np.isfinite(fv) else None\n        customdata = np.column_stack([idx_arr, row_arr, disp])\n    else:\n        customdata = np.column_stack([idx_arr, row_arr])\n    # Scattergl can leave Plotly.react() pending on some browsers/GPUs.\n    trace_cls = go.Scattergl if use_webgl else go.Scatter\n    sc = trace_cls(\n        x=sub[xcol],\n        y=sub[ycol],\n        mode=\"markers\",\n        customdata=customdata,\n        hovertemplate=\"row %{customdata[1]} · index %{customdata[0]}<extra></extra>\",\n        marker=marker,\n    )\n\n    xaxis_kw: dict[str, Any] = dict(title=xcol)\n    yaxis_kw: dict[str, Any] = dict(title=ycol)\n    if _UMAP_RE.match(xcol):\n        xaxis_kw[\"showticklabels\"] = False\n        xaxis_kw[\"showgrid\"] = False\n    if _UMAP_RE.match(ycol):\n        yaxis_kw[\"showticklabels\"] = False\n        yaxis_kw[\"showgrid\"] = False\n\n    layout_kw: dict[str, Any] = dict(\n        template=\"plotly_white\",\n        paper_bgcolor=_DASHBOARD_CREAM,\n        margin=dict(l=50, r=20, t=16, b=50),\n        title=None,\n        xaxis=xaxis_kw,\n        yaxis=yaxis_kw,\n        dragmode=\"lasso\",\n        uirevision=\"scatter\",\n        font=_PLOTLY_FONT,\n        showlegend=False,\n    )\n    layout_meta: dict[str, Any] = {}\n    if preselect_plot_df_rows is not None:\n        want = frozenset(int(x) for x in preselect_plot_df_rows)\n        layout_meta[\"cdrgn_preselected\"] = [\n            int(i) for i in range(len(row_indices)) if int(row_indices[i]) in want\n        ]\n    if color_col and color_col != \"none\" and color_col in sub.columns:\n        layout_meta[\"cdrgn_color_mode\"] = (\n            \"discrete\" if color_col == \"labels\" else \"continuous\"\n        )\n    if layout_meta:\n        layout_kw[\"meta\"] = layout_meta\n\n    fig = go.Figure(sc)\n    fig.update_layout(**layout_kw)\n    return _plotly_to_json(fig)\n\n\ndef scatter3d_z_json(\n    exp: DashboardExperiment,\n    xcol: str,\n    ycol: str,\n    zcol: str,\n    color_col: str | None,\n    max_points: int = 120_000,\n    *,\n    continuous_palette: str | None = None,\n) -> str:\n    \"\"\"Interactive 3D scatter of three latent ``z*`` columns.\"\"\"\n    plotly_cs = normalize_continuous_palette(continuous_palette)\n    df = exp.plot_df\n    z_allowed = {f\"z{i}\" for i in range(int(exp.z.shape[1]))}\n    for c in (xcol, ycol, zcol):\n        if c not in z_allowed:\n            raise ValueError(f\"Axis {c!r} is not a latent dimension for this run.\")\n        if c not in df.columns:\n            raise ValueError(f\"Missing column {c!r} in analysis table.\")\n    if len({xcol, ycol, zcol}) < 3:\n        raise ValueError(\"Choose three distinct latent axes.\")\n\n    sub, row_indices = _subsample(df, max_points, seed=1)\n\n    legend_meta: dict[str, Any] | None = None\n    if color_col and color_col != \"none\" and color_col in sub.columns:\n        if color_col == \"labels\":\n            colors, items = _labels_colors_and_legend_items(sub[color_col])\n            marker = dict(\n                size=0.75,\n                opacity=0.4,\n                color=colors,\n            )\n            legend_meta = {\n                \"type\": \"discrete\",\n                \"title\": \"k-means labels\",\n                \"items\": items,\n            }\n        else:\n            _cvals, cmin, cmax = _continuous_series_stats(sub[color_col])\n            marker = dict(\n                size=0.75,\n                opacity=0.4,\n                color=sub[color_col],\n                colorscale=plotly_cs,\n            )\n            legend_meta = {\n                \"type\": \"continuous\",\n                \"title\": color_col,\n                \"min\": cmin,\n                \"max\": cmax,\n            }\n    else:\n        marker = dict(size=0.75, opacity=0.4, color=\"#4a5568\")\n\n    customdata = np.column_stack(\n        [sub[\"index\"].to_numpy(), row_indices],\n    )\n    sc = go.Scatter3d(\n        x=sub[xcol],\n        y=sub[ycol],\n        z=sub[zcol],\n        mode=\"markers\",\n        customdata=customdata,\n        hovertemplate=\"row %{customdata[1]} · index %{customdata[0]}<extra></extra>\",\n        marker=marker,\n    )\n    transparent = \"rgba(0,0,0,0)\"\n    fig = go.Figure(sc)\n    fig.update_layout(\n        template=\"plotly_white\",\n        autosize=True,\n        paper_bgcolor=_DASHBOARD_CREAM,\n        margin=dict(l=0, r=0, t=0, b=0),\n        scene=dict(\n            xaxis_title=xcol,\n            yaxis_title=ycol,\n            zaxis_title=zcol,\n            aspectmode=\"data\",\n            bgcolor=\"rgba(250,248,244,0.95)\",\n            xaxis=dict(backgroundcolor=transparent),\n            yaxis=dict(backgroundcolor=transparent),\n            zaxis=dict(backgroundcolor=transparent),\n        ),\n        uirevision=\"scatter3d_z\",\n        font=_PLOTLY_FONT,\n        meta={\"cdrgn_color_legend\": legend_meta},\n    )\n    return _plotly_to_json(fig)\n\n\ndef scatter3d_z_preview_png(\n    exp: DashboardExperiment,\n    xcol: str,\n    ycol: str,\n    zcol: str,\n    color_col: str | None,\n    max_points: int = 120_000,\n    *,\n    continuous_palette: str | None = None,\n    dpi: int = 100,\n    elev: float = 22.0,\n    azim: float = -65.0,\n) -> bytes:\n    \"\"\"Matplotlib 3D scatter PNG using the same subsample/colouring rules as ``scatter3d_z_json``.\n\n    Used for dashboard GIF capture where headless browsers often fail to composite WebGL.\n    \"\"\"\n    plotly_cs = normalize_continuous_palette(continuous_palette)\n    mpl_cmap_name = mpl_cmap_for_palette(plotly_cs)\n    df = exp.plot_df\n    z_allowed = {f\"z{i}\" for i in range(int(exp.z.shape[1]))}\n    for c in (xcol, ycol, zcol):\n        if c not in z_allowed:\n            raise ValueError(f\"Axis {c!r} is not a latent dimension for this run.\")\n        if c not in df.columns:\n            raise ValueError(f\"Missing column {c!r} in analysis table.\")\n    if len({xcol, ycol, zcol}) < 3:\n        raise ValueError(\"Choose three distinct latent axes.\")\n\n    sub, _row_indices = _subsample(df, max_points, seed=1)\n    xs = sub[xcol].to_numpy(dtype=np.float64)\n    ys = sub[ycol].to_numpy(dtype=np.float64)\n    zs = sub[zcol].to_numpy(dtype=np.float64)\n\n    with ezlab_matplotlib_rc():\n        fig = plt.figure(figsize=(5.2, 4.6), facecolor=_DASHBOARD_CREAM)\n        ax = fig.add_subplot(111, projection=\"3d\", facecolor=_DASHBOARD_CREAM)\n\n        if color_col and color_col != \"none\" and color_col in sub.columns:\n            if color_col == \"labels\":\n                colors, _legend_items = _labels_colors_and_legend_items(sub[color_col])\n                ax.scatter(\n                    xs,\n                    ys,\n                    zs,\n                    c=colors,\n                    s=0.8,\n                    alpha=0.1,\n                    linewidths=0,\n                    depthshade=True,\n                )\n            else:\n                cvals, cmin, cmax = _continuous_series_stats(sub[color_col])\n                norm = mcolors.Normalize(vmin=cmin, vmax=cmax)\n                cmap = plt.get_cmap(mpl_cmap_name)\n                cplot = np.where(np.isfinite(cvals), cvals, 0.5 * (cmin + cmax))\n                m = ax.scatter(\n                    xs,\n                    ys,\n                    zs,\n                    c=cplot,\n                    s=0.8,\n                    cmap=cmap,\n                    norm=norm,\n                    alpha=0.1,\n                    linewidths=0,\n                    depthshade=True,\n                )\n                fig.colorbar(m, ax=ax, shrink=0.5, pad=0.12, label=color_col)\n        else:\n            ax.scatter(\n                xs,\n                ys,\n                zs,\n                c=\"#4a5568\",\n                s=0.8,\n                alpha=0.1,\n                linewidths=0,\n                depthshade=True,\n            )\n\n        ax.set_xlabel(xcol, fontsize=10)\n        ax.set_ylabel(ycol, fontsize=10)\n        ax.set_zlabel(zcol, fontsize=10)\n        ax.tick_params(axis=\"both\", labelsize=7)\n        ax.view_init(elev=float(elev), azim=float(azim))\n        fig.tight_layout(pad=0.6)\n        buf = io.BytesIO()\n        fig.savefig(\n            buf,\n            format=\"png\",\n            dpi=dpi,\n            facecolor=_DASHBOARD_CREAM,\n            bbox_inches=\"tight\",\n        )\n        plt.close(fig)\n\n    return buf.getvalue()\n\n\ndef pair_grid_png(\n    exp: DashboardExperiment,\n    lower_color_col: str,\n    diagonal_emb: str,\n    upper_style: str,\n    dpi: int = 120,\n    *,\n    continuous_palette: str | None = None,\n) -> tuple[bytes, list[dict[str, float]]]:\n    \"\"\"z_dim × z_dim Matplotlib grid (square cells); upper hex matches ``sns.jointplot(..., kind=\\\"hex\\\")``.\n\n    Returns PNG bytes and per-cell axis bboxes in figure coordinates (for HTML overlay alignment).\n    \"\"\"\n    mpl_cmap = mpl_cmap_for_palette(normalize_continuous_palette(continuous_palette))\n    df = exp.plot_df\n    zdim = int(exp.z.shape[1])\n    zcols = [f\"z{i}\" for i in range(zdim)]\n    for c in zcols:\n        if c not in df.columns:\n            raise ValueError(f\"Missing latent column {c} in analysis table.\")\n\n    if lower_color_col not in df.columns:\n        raise ValueError(f\"Unknown color column: {lower_color_col}\")\n    raw_color = df[lower_color_col]\n    discrete = _lower_color_series_is_discrete(raw_color)\n\n    pal: list[str] = []\n    uniques: np.ndarray | pd.Index = np.array([])\n    codes: np.ndarray | None = None\n    point_colors: list[str] | None = None\n    cvals_plot: np.ndarray | None = None\n    cmin: float | None = None\n    cmax: float | None = None\n\n    if discrete:\n        codes_arr, uniques = pd.factorize(raw_color, sort=True)\n        codes = np.asarray(codes_arr, dtype=np.int64)\n        if len(uniques) == 0:\n            raise ValueError(\n                f\"Lower-triangle color column `{lower_color_col}` has no values.\"\n            )\n        pal = list(analysis._get_chimerax_colors(max(len(uniques), 1)))\n        point_colors = [\n            \"#aab4bf\" if int(c) < 0 else pal[int(c) % len(pal)] for c in codes\n        ]\n    else:\n        if bool(pd.to_numeric(raw_color, errors=\"coerce\").isna().all()):\n            raise ValueError(\n                f\"Lower-triangle color column `{lower_color_col}` has no numeric values.\"\n            )\n        cvals, cmin, cmax = _continuous_series_stats(raw_color)\n        cvals_plot = np.where(np.isfinite(cvals), cvals, 0.5 * (cmin + cmax))\n\n    emb = (diagonal_emb or \"pc\").lower()\n    if emb == \"umap\":\n        if exp.umap is None or \"UMAP1\" not in df.columns or \"UMAP2\" not in df.columns:\n            raise ValueError(\"UMAP embedding is not available for this run.\")\n        emb_x = df[\"UMAP1\"].to_numpy(dtype=np.float64)\n        emb_y = df[\"UMAP2\"].to_numpy(dtype=np.float64)\n    elif emb == \"pc\":\n        if \"PC1\" not in df.columns or \"PC2\" not in df.columns:\n            raise ValueError(\"PCA components PC1/PC2 are not available.\")\n        emb_x = df[\"PC1\"].to_numpy(dtype=np.float64)\n        emb_y = df[\"PC2\"].to_numpy(dtype=np.float64)\n    else:\n        raise ValueError(\"diagonal_emb must be 'pc' or 'umap'.\")\n\n    upper = (upper_style or \"scatter\").lower()\n    if upper not in (\"scatter\", \"hex\"):\n        raise ValueError(\"upper_style must be 'scatter' or 'hex'.\")\n\n    n_pts = len(df)\n\n    with ezlab_matplotlib_rc():\n        hex_cmap = _pair_jointplot_hex_cmap()\n\n        inch_per = max(2.35, min(2.85, 11.0 / max(zdim, 1)))\n        left_m = _PAIR_GRID_LEFT\n        # Reserve extra headroom for enlarged top edge labels.\n        top_m = min(_PAIR_GRID_TOP, 0.955)\n        bottom_m = _PAIR_GRID_BOTTOM\n        # Subplot grid right edge (legend / vertical color bar sit to the right).\n        right_axes = _PAIR_GRID_RIGHT_INITIAL\n        legend_handles: list[mlines.Line2D] | None = None\n        if discrete:\n            legend_handles = []\n            for idx, u in enumerate(uniques):\n                if pd.isna(u):\n                    continue\n                legend_handles.append(\n                    mlines.Line2D(\n                        [0],\n                        [0],\n                        marker=\"o\",\n                        color=\"w\",\n                        label=_lower_legend_entry_label(lower_color_col, u),\n                        markerfacecolor=pal[idx % len(pal)],\n                        markersize=16.5,\n                        linestyle=\"None\",\n                    )\n                )\n            if bool(raw_color.isna().any()):\n                legend_handles.append(\n                    mlines.Line2D(\n                        [0],\n                        [0],\n                        marker=\"o\",\n                        color=\"w\",\n                        label=\"(missing)\",\n                        markerfacecolor=\"#aab4bf\",\n                        markersize=16.5,\n                        linestyle=\"None\",\n                    )\n                )\n\n        # Square axes region; reserve a strip on the right for legend or color bar.\n        w_frac = right_axes - left_m\n        h_frac = top_m - bottom_m\n        grid_side_in = inch_per * zdim\n        fig_w = grid_side_in / w_frac\n        fig_h = grid_side_in / h_frac\n\n        with sns.axes_style(\n            \"white\",\n            rc={\n                \"axes.facecolor\": _DASHBOARD_CREAM,\n                \"figure.facecolor\": _DASHBOARD_CREAM,\n            },\n        ):\n            fig, axes = plt.subplots(\n                zdim,\n                zdim,\n                figsize=(fig_w, fig_h),\n                squeeze=False,\n                constrained_layout=False,\n            )\n        fig.patch.set_facecolor(_DASHBOARD_CREAM)\n\n        lower_cbar_mappable = None\n        diagonal_color_ranges: list[tuple[float, float] | None] = [None] * zdim\n\n        for i in range(zdim):\n            for j in range(zdim):\n                ax = axes[i, j]\n                xi = df[zcols[j]].to_numpy(dtype=np.float64)\n                yi = df[zcols[i]].to_numpy(dtype=np.float64)\n                if i == j:\n                    zi = df[zcols[i]].to_numpy(dtype=np.float64)\n                    zmask = np.isfinite(zi)\n                    if np.any(zmask):\n                        zmin = float(np.min(zi[zmask]))\n                        zmax = float(np.max(zi[zmask]))\n                        if zmax <= zmin:\n                            zmax = zmin + 1e-9\n                        diagonal_color_ranges[i] = (zmin, zmax)\n                    ax.scatter(\n                        emb_x,\n                        emb_y,\n                        c=zi,\n                        cmap=mpl_cmap,\n                        s=2,\n                        alpha=0.55,\n                        linewidths=0,\n                        rasterized=True,\n                    )\n                elif i < j:\n                    if upper == \"hex\":\n                        mxy = np.isfinite(xi) & np.isfinite(yi)\n                        xh, yh = xi[mxy], yi[mxy]\n                        if xh.size == 0:\n                            pass\n                        else:\n                            try:\n                                gs = _pair_jointplot_hex_gridsize(xh, yh)\n                                ax.hexbin(xh, yh, gridsize=gs, cmap=hex_cmap)\n                            except ZeroDivisionError:\n                                ax.hexbin(\n                                    xh,\n                                    yh,\n                                    gridsize=int(\n                                        np.clip(22 + np.sqrt(max(n_pts, 1)), 30, 75)\n                                    ),\n                                    cmap=hex_cmap,\n                                    mincnt=1,\n                                )\n                    else:\n                        ax.scatter(\n                            xi,\n                            yi,\n                            c=_UPPER_SCATTER_BLUE,\n                            s=1.2,\n                            alpha=0.05,\n                            linewidths=0,\n                            rasterized=True,\n                        )\n                else:\n                    if discrete:\n                        assert point_colors is not None\n                        ax.scatter(\n                            xi,\n                            yi,\n                            c=point_colors,\n                            s=2.5,\n                            alpha=0.2,\n                            linewidths=0,\n                            rasterized=True,\n                        )\n                    else:\n                        assert (\n                            cvals_plot is not None\n                            and cmin is not None\n                            and cmax is not None\n                        )\n                        sc = ax.scatter(\n                            xi,\n                            yi,\n                            c=cvals_plot,\n                            cmap=mpl_cmap,\n                            vmin=cmin,\n                            vmax=cmax,\n                            s=2.5,\n                            alpha=0.2,\n                            linewidths=0,\n                            rasterized=True,\n                        )\n                        if lower_cbar_mappable is None:\n                            lower_cbar_mappable = sc\n\n                ax.set_xticks([])\n                ax.set_yticks([])\n                # Equal data aspect without shrinking panels unevenly (``box`` gives ragged cell sizes).\n                ax.set_aspect(\"equal\", adjustable=\"datalim\")\n                ax.set_box_aspect(1)\n                ax.set_facecolor(_DASHBOARD_CREAM)\n                is_diag = i == j\n                for spine in ax.spines.values():\n                    spine.set_linewidth(2.1 if is_diag else 1.05)\n                    spine.set_color(\"#334e68\" if is_diag else \"#5a6b7a\")\n\n        fig.subplots_adjust(\n            left=left_m,\n            right=right_axes,\n            top=top_m,\n            bottom=bottom_m,\n            wspace=_PAIR_CELL_WSPACE,\n            hspace=_PAIR_CELL_HSPACE,\n        )\n\n        max_side_gap_in = inch_per / 6.0\n        leg = None\n        # Use realized axes extents for vertical alignment (matches the visible plotting region).\n        top_bb = axes[0, 0].get_position()\n        bot_bb = axes[zdim - 1, 0].get_position()\n        _plot_center_y_fig = (bot_bb.y0 + top_bb.y1) / 2.0\n        # Center the main legend in the right-side free strip.\n        _legend_x_fig = right_axes + (1.0 - right_axes) * 0.5\n        if discrete and legend_handles is not None:\n            leg = fig.legend(\n                handles=legend_handles,\n                loc=\"center\",\n                bbox_to_anchor=(_legend_x_fig, _plot_center_y_fig),\n                bbox_transform=fig.transFigure,\n                ncol=2,\n                frameon=True,\n                fancybox=False,\n                fontsize=22.5,\n                borderaxespad=0.2,\n                columnspacing=1.5,\n                handletextpad=0.65,\n            )\n            leg.get_frame().set_linewidth(0.8)\n            leg.get_frame().set_edgecolor(\"#8899aa\")\n            leg.get_frame().set_facecolor(_DASHBOARD_CREAM)\n            _refine_pair_grid_right_margin(\n                fig,\n                grid_side_in=grid_side_in,\n                left_m=left_m,\n                top_m=top_m,\n                bottom_m=bottom_m,\n                right_artist=leg,\n                max_gap_inches=max_side_gap_in,\n            )\n            _attach_pair_lower_legend_caption(\n                fig,\n                leg,\n                _lower_legend_covariate_title(lower_color_col, exp),\n                title_fontsize=24.0,\n            )\n\n        if not discrete and lower_cbar_mappable is not None:\n            flat_ax = list(axes.ravel())\n            cb = fig.colorbar(\n                lower_cbar_mappable,\n                ax=flat_ax,\n                orientation=\"vertical\",\n                fraction=0.04,\n                pad=0.03,\n                aspect=22,\n                shrink=1.0,\n                anchor=(0.5, 0.5),\n            )\n            cb.ax.tick_params(labelsize=22.5, length=4, pad=2)\n            cb.ax.set_facecolor(_DASHBOARD_CREAM)\n            cb.set_label(\n                _lower_legend_covariate_title(lower_color_col, exp),\n                fontsize=24,\n                rotation=270,\n                labelpad=28,\n            )\n            _refine_pair_grid_right_margin(\n                fig,\n                grid_side_in=grid_side_in,\n                left_m=left_m,\n                top_m=top_m,\n                bottom_m=bottom_m,\n                right_artist=cb.ax,\n                max_gap_inches=max_side_gap_in,\n            )\n\n        label_fs = max(11.0, min(16.0, 4.9 * inch_per / 3.05))\n        _draw_pair_grid_edge_labels(\n            fig,\n            axes,\n            zdim=zdim,\n            left_m=left_m,\n            top_m=top_m,\n            bottom_m=bottom_m,\n            right_axes=right_axes,\n            fontsize=label_fs * 1.5,\n        )\n        _draw_pair_grid_diagonal_legends(\n            axes,\n            zdim=zdim,\n            mpl_cmap=mpl_cmap,\n            diagonal_color_ranges=diagonal_color_ranges,\n            label_fontsize=label_fs,\n        )\n\n        cell_layout = _axes_cell_bboxes(np.asarray(axes))\n\n        buf = io.BytesIO()\n        # Full figure bbox (no tight crop) so figure fractions match PNG pixels for the overlay.\n        fig.savefig(\n            buf,\n            format=\"png\",\n            dpi=dpi,\n            facecolor=_DASHBOARD_CREAM,\n            edgecolor=\"none\",\n            pad_inches=0,\n        )\n        plt.close(fig)\n        buf.seek(0)\n        return buf.getvalue(), cell_layout\n"
  },
  {
    "path": "cryodrgn/dashboard/preload.py",
    "content": "\"\"\"Particle-thumbnail sampling, encoding, and montage helpers.\n\nThese feed the explorer's preview montage, the hover pre-load cache, and the\ntrajectory nearest-neighbor insets. Kept separate from :mod:`app` so each\nhelper is a pure function over a :class:`DashboardExperiment`.\n\"\"\"\n\nfrom __future__ import annotations\n\nimport base64\nimport io\nimport logging\nimport os\nfrom typing import Iterable\n\nimport matplotlib.pyplot as plt\nimport numpy as np\n\nfrom cryodrgn.dashboard.data import DashboardExperiment, particle_image_array\nfrom cryodrgn.dashboard.mpl_style import ezlab_matplotlib_rc\n\nlogger = logging.getLogger(__name__)\n\n\ndef encode_particle_batch(\n    mrcfile: str,\n    datadir: str | None,\n    global_indices: Iterable[int],\n    max_px: int,\n) -> list[str]:\n    \"\"\"Load and encode particles as base64 JPEGs for a ``ProcessPoolExecutor`` worker.\n\n    All imports are local so the function is self-contained after fork.\n    \"\"\"\n    import base64 as _b64\n    import io as _io\n\n    import numpy as _np\n    from PIL import Image as PILImage\n\n    from cryodrgn.dataset import ImageDataset\n\n    ds = ImageDataset(mrcfile=mrcfile, lazy=True, datadir=datadir)\n    out: list[str] = []\n    for gidx in global_indices:\n        raw = ds.src.images(gidx, as_numpy=True)\n        if raw.ndim == 3:\n            raw = raw[0]\n        arr = _np.asarray(raw, dtype=_np.float32)\n        lo, hi = _np.percentile(arr, (2, 98))\n        u8 = (_np.clip((arr - lo) / (hi - lo + 1e-9), 0, 1) * 255).astype(_np.uint8)\n        pil = PILImage.fromarray(u8, mode=\"L\")\n        if max(pil.size) > max_px:\n            pil = pil.resize((max_px, max_px), PILImage.LANCZOS)\n        buf = _io.BytesIO()\n        pil.save(buf, format=\"JPEG\", quality=85)\n        out.append(_b64.b64encode(buf.getvalue()).decode(\"ascii\"))\n    return out\n\n\ndef montage_bytes(exp: DashboardExperiment, row_indices: list[int]) -> bytes:\n    \"\"\"Up-to-5x5 PNG montage of particles for ``row_indices`` (empty = hint image).\"\"\"\n    rows = [int(r) for r in row_indices[:25]]\n    with ezlab_matplotlib_rc():\n        if not rows:\n            fig, ax = plt.subplots(figsize=(4, 4))\n            ax.text(\n                0.5, 0.5, \"Hover points to preview particles\", ha=\"center\", va=\"center\"\n            )\n            ax.axis(\"off\")\n            buf = io.BytesIO()\n            fig.savefig(buf, format=\"png\", bbox_inches=\"tight\")\n            plt.close(fig)\n            buf.seek(0)\n            return buf.getvalue()\n\n        imgs = [particle_image_array(exp, r) for r in rows]\n        n = len(imgs)\n        ncol = int(np.ceil(n**0.5))\n        nrow = int(np.ceil(n / ncol))\n        fig, axes = plt.subplots(nrow, ncol, figsize=(1.8 * ncol, 1.8 * nrow))\n        axes_flat = np.atleast_1d(axes).ravel()\n        for ax in axes_flat[n:]:\n            ax.axis(\"off\")\n        for i, img in enumerate(imgs):\n            ax = axes_flat[i]\n            lo, hi = np.percentile(img, (2, 98))\n            disp = np.clip((img - lo) / (hi - lo + 1e-9), 0, 1)\n            ax.imshow(disp, cmap=\"gray\")\n            ax.set_title(f\"idx {int(exp.plot_df.iloc[rows[i]]['index'])}\", fontsize=8)\n            ax.axis(\"off\")\n        plt.tight_layout()\n        buf = io.BytesIO()\n        fig.savefig(buf, format=\"png\", bbox_inches=\"tight\", dpi=120)\n        plt.close(fig)\n        buf.seek(0)\n        return buf.getvalue()\n\n\ndef particle_thumbnail_b64_from_row(\n    exp: DashboardExperiment, row_index: int, max_side: int = 72\n) -> str | None:\n    \"\"\"Small greyscale JPEG (base64) for trajectory NN inset previews.\"\"\"\n    if not exp.can_preview_particles:\n        return None\n    try:\n        from PIL import Image\n\n        img = particle_image_array(exp, int(row_index))\n        lo, hi = np.percentile(img, (2, 98))\n        u8 = (np.clip((img - lo) / (hi - lo + 1e-9), 0, 1) * 255).astype(np.uint8)\n        pil = Image.fromarray(u8, mode=\"L\")\n        w, h = pil.size\n        s = max(w, h)\n        if s > max_side:\n            scale = max_side / float(s)\n            pil = pil.resize(\n                (max(1, int(w * scale)), max(1, int(h * scale))),\n                Image.LANCZOS,\n            )\n        buf = io.BytesIO()\n        pil.save(buf, format=\"JPEG\", quality=88)\n        return base64.standard_b64encode(buf.getvalue()).decode(\"ascii\")\n    except Exception:\n        logger.debug(\"particle thumbnail encode failed\", exc_info=True)\n        return None\n\n\ndef _stratified_xy_row_indices(\n    coords: np.ndarray,\n    rng: np.random.Generator,\n    total_k: int,\n) -> set[int]:\n    \"\"\"Mix: random + far-from-reference-centroids + large NN distance (``total_k`` picks).\"\"\"\n    from scipy.spatial import cKDTree\n    from scipy.spatial.distance import cdist as _cdist\n\n    m = int(coords.shape[0])\n    if m == 0:\n        return set()\n    total_k = min(m, total_k)\n    k_random = total_k * 2 // 3\n    k_mean = total_k // 6\n    random_rows = set(rng.choice(m, size=min(k_random, m), replace=False).tolist())\n\n    n_ref = min(m, 500)\n    ref_coords = coords[rng.choice(m, size=n_ref, replace=False)]\n    avg_dists = np.zeros(m)\n    batch = 20_000\n    for start in range(0, m, batch):\n        avg_dists[start : start + batch] = _cdist(\n            coords[start : start + batch],\n            ref_coords,\n        ).mean(axis=1)\n\n    mean_rows: set[int] = set()\n    for idx in np.argsort(-avg_dists):\n        if len(mean_rows) >= k_mean:\n            break\n        r = int(idx)\n        if r not in random_rows:\n            mean_rows.add(r)\n\n    tree = cKDTree(coords)\n    nn_dists = tree.query(coords, k=2)[0][:, 1]\n\n    k_nn = max(0, total_k - k_random - len(mean_rows))\n    excluded = random_rows | mean_rows\n    nn_rows: set[int] = set()\n    for idx in np.argsort(-nn_dists):\n        if len(nn_rows) >= k_nn:\n            break\n        r = int(idx)\n        if r not in excluded:\n            nn_rows.add(r)\n\n    return random_rows | mean_rows | nn_rows\n\n\ndef sample_plot_df_rows_for_preload(\n    exp: DashboardExperiment,\n    xcol: str,\n    ycol: str,\n    *,\n    restrict_to_rows: list[int] | None = None,\n) -> tuple[list[int], list[int]]:\n    \"\"\"Pick up to 5k plot_df rows for thumbnail preload (random + spread-out in XY).\n\n    If ``restrict_to_rows`` is set, only those plot_df indices are eligible.\n    Returns ``(plot_df_rows, dataset_indices)`` sorted by dataset index.\n    \"\"\"\n    n = len(exp.plot_df)\n    coords_full = exp.plot_df[[xcol, ycol]].values.astype(np.float64)\n    rng = np.random.default_rng(42)\n\n    if restrict_to_rows is not None:\n        sub_idx = sorted({int(r) for r in restrict_to_rows if 0 <= int(r) < n})\n        if not sub_idx:\n            return [], []\n        coords = coords_full[np.array(sub_idx, dtype=int)]\n        inv_map = sub_idx\n    else:\n        coords = coords_full\n        inv_map = list(range(n))\n\n    local_sel = _stratified_xy_row_indices(coords, rng, min(len(coords), 5000))\n    plot_rows_set = {inv_map[i] for i in local_sel}\n    pairs = sorted(\n        ((r, int(exp.all_indices[r])) for r in plot_rows_set),\n        key=lambda p: p[1],\n    )\n    return [p[0] for p in pairs], [p[1] for p in pairs]\n\n\ndef _preload_cache_time_estimate_bounds(cpus: int) -> tuple[int, int]:\n    \"\"\"Rough wall-clock range (seconds) for caching up to 5k 96px JPEG thumbs.\n\n    Scales inversely with ``cpus`` (preload worker count), anchored at ~20–30s\n    with 4 cores (empirical). I/O and fixed overhead keep a modest floor at\n    high core counts.\n    \"\"\"\n    cpus = max(1, int(cpus))\n    low = max(8, int(round(20 * 4 / cpus)))\n    high = max(max(18, low + 6), int(round(30 * 4 / cpus)))\n    return low, high\n\n\ndef format_preload_cache_time_hint(cpus: int) -> str:\n    lo, hi = _preload_cache_time_estimate_bounds(cpus)\n    cpus = max(1, int(cpus))\n    span = f\"~{lo}s\" if lo == hi else f\"~{lo}\\u2013{hi}s\"\n    cword = \"core\" if cpus == 1 else \"cores\"\n    return f\"{span} for {cpus} {cword}\"\n\n\ndef load_plot_df_rows_from_plot_inds_file(\n    exp: DashboardExperiment, plot_inds_path: str | None\n) -> list[int]:\n    \"\"\"Map ``--plot-inds`` pickle dataset indices to ``plot_df`` rows.\n\n    Returns ``[]`` when the path is empty, missing, or errors on load.\n    \"\"\"\n    from cryodrgn import utils\n\n    from cryodrgn.dashboard.trajectory import plot_df_rows_for_dataset_indices\n\n    path = (plot_inds_path or \"\").strip()\n    if not path or not os.path.isfile(path):\n        return []\n    try:\n        pre = utils.load_pkl(path)\n        return plot_df_rows_for_dataset_indices(exp, np.asarray(pre))\n    except Exception as err:\n        logger.warning(\"Could not load plot-inds from %s: %s\", path, err)\n        return []\n"
  },
  {
    "path": "cryodrgn/dashboard/templates/base.html",
    "content": "<!DOCTYPE html>\n<html lang=\"en\">\n<head>\n  <meta charset=\"utf-8\"/>\n  <meta name=\"viewport\" content=\"width=device-width, initial-scale=1\"/>\n  <title>{% block title %}cryoDRGN dashboard{% endblock %}</title>\n  <link rel=\"icon\" type=\"image/png\" sizes=\"64x64\" href=\"{{ url_for('static', filename='favicon.png') }}\"/>\n  <link rel=\"preconnect\" href=\"https://fonts.googleapis.com\"/>\n  <link rel=\"preconnect\" href=\"https://fonts.gstatic.com\" crossorigin/>\n  {# Match E.Z. Lab (https://ezlab.princeton.edu/) — Barlow + Roboto in main.css #}\n  <link href=\"https://fonts.googleapis.com/css2?family=Barlow:ital,wght@0,300;0,400;0,500;0,700;1,400&family=Roboto:ital,wght@0,300;0,400;0,500;0,700;1,400&display=swap\" rel=\"stylesheet\"/>\n  <script src=\"https://cdn.plot.ly/plotly-2.35.2.min.js\" charset=\"utf-8\"></script>\n  <style>\n    :root {\n      --font-sans: Barlow, Roboto, -apple-system, BlinkMacSystemFont, \"Segoe UI\", Oxygen,\n        Ubuntu, Cantarell, \"Open Sans\", \"Helvetica Neue\", sans-serif;\n      --ink: #1a2332;\n      --muted: #5c6b7a;\n      --cream: #faf8f4;\n      --paper: #ffffff;\n      --nav-bg: #243b53;\n      --nav-border: #1e3247;\n      --accent: #c4703a;\n      --accent-hover: #a85a2e;\n      --error: #b42318;\n      --link: #2c5282;\n      --card-shadow: 0 2px 12px rgba(36, 59, 83, 0.08);\n      /* Full-viewport dash layouts: reserve space for taller header + logo. */\n      --cryo-dash-below-nav: 9.5rem;\n      --cryo-dash-below-nav-tall: 13.75rem;\n    }\n    * { box-sizing: border-box; }\n    body {\n      margin: 0;\n      min-height: 100vh;\n      font-family: var(--font-sans);\n      font-size: 1.05rem;\n      line-height: 1.55;\n      color: var(--ink);\n      background: var(--cream);\n    }\n    .nav {\n      background: var(--nav-bg);\n      color: #e8eef4;\n      border-bottom: 3px solid var(--accent);\n      padding: 0.5rem 1.15rem;\n      /* auto | 1fr | auto — middle column fills remaining width so its start edge\n         stays fixed for a given viewport; output-folder control stays pinned at left of middle. */\n      display: grid;\n      grid-template-columns: auto minmax(0, 1fr) auto;\n      align-items: center;\n      gap: 0.35rem 1rem;\n    }\n    .nav-left {\n      display: flex;\n      align-items: center;\n      flex-wrap: nowrap;\n      gap: 0.3rem 0.65rem;\n      min-width: 0;\n      justify-self: start;\n    }\n    .nav-title-sep {\n      font-weight: 700;\n      color: #e8eef4;\n      opacity: 0.55;\n      letter-spacing: 0.02em;\n      margin: 0 0.15rem;\n      user-select: none;\n      white-space: nowrap;\n    }\n    .nav-page-title {\n      font-family: var(--font-sans);\n      font-size: calc(0.98rem * 1.15);\n      font-weight: 700;\n      color: #e8eef4;\n      letter-spacing: 0.02em;\n      margin: 0;\n      line-height: 1.2;\n      padding-left: 0;\n      border-left: 0;\n      white-space: nowrap;\n    }\n    .nav a {\n      color: #e8eef4;\n      text-decoration: none;\n      font-weight: 600;\n    }\n    .nav a:hover { color: #fff; text-decoration: underline; }\n    .nav-brand-link {\n      display: inline-flex;\n      align-items: center;\n      gap: 0.65rem;\n      text-decoration: none;\n      color: inherit;\n      border-radius: 10px;\n      padding: 0.2rem 0.35rem 0.2rem 0.15rem;\n      margin: -0.2rem -0.35rem -0.2rem -0.15rem;\n      transition:\n        background 0.22s ease,\n        box-shadow 0.28s cubic-bezier(0.22, 1, 0.36, 1);\n    }\n    .nav a.nav-brand-link:hover {\n      color: #fff;\n      text-decoration: none;\n      background: rgba(255, 255, 255, 0.1);\n      box-shadow:\n        0 0 0 1px rgba(255, 255, 255, 0.22),\n        0 6px 24px rgba(0, 0, 0, 0.22);\n    }\n    .nav a.nav-brand-link:focus-visible {\n      color: #fff;\n      text-decoration: none;\n      outline: none;\n      background: rgba(255, 255, 255, 0.12);\n      box-shadow:\n        0 0 0 2px rgba(255, 255, 255, 0.9),\n        0 0 0 6px rgba(196, 112, 58, 0.35),\n        0 8px 28px rgba(0, 0, 0, 0.25);\n    }\n    .nav-logo-wrap {\n      width: min(4.85rem, 15vw);\n      height: min(4.85rem, 15vw);\n      min-width: 3.6rem;\n      min-height: 3.6rem;\n      flex-shrink: 0;\n      display: flex;\n      align-items: center;\n      justify-content: center;\n    }\n    .nav-logo {\n      width: 100%;\n      height: 100%;\n      object-fit: contain;\n      object-position: center;\n      display: block;\n      transition:\n        transform 0.28s cubic-bezier(0.22, 1, 0.36, 1),\n        filter 0.28s ease;\n    }\n    .nav a.nav-brand-link:hover .nav-logo,\n    .nav a.nav-brand-link:focus-visible .nav-logo {\n      transform: scale(1.07);\n      filter: brightness(1.14) drop-shadow(0 0 12px rgba(255, 230, 200, 0.45));\n    }\n    .nav-brand-text {\n      display: flex;\n      flex-direction: column;\n      align-items: flex-start;\n      line-height: 1.15;\n      gap: 0.05rem;\n      transition: transform 0.28s cubic-bezier(0.22, 1, 0.36, 1);\n    }\n    .nav a.nav-brand-link:hover .nav-brand-text,\n    .nav a.nav-brand-link:focus-visible .nav-brand-text {\n      transform: translateY(-2px);\n    }\n    .nav-brand-line1,\n    .nav-brand-line2 {\n      font-family: var(--font-sans);\n      font-weight: 700;\n      letter-spacing: 0.02em;\n      transition:\n        color 0.22s ease,\n        text-shadow 0.28s ease,\n        opacity 0.22s ease;\n    }\n    .nav-brand-line1 {\n      font-size: calc(1.12rem * 1.2);\n    }\n    .nav a.nav-brand-link:hover .nav-brand-line1,\n    .nav a.nav-brand-link:focus-visible .nav-brand-line1 {\n      color: #fff;\n      text-shadow:\n        0 0 22px rgba(255, 214, 180, 0.65),\n        0 0 2px rgba(255, 255, 255, 0.95);\n    }\n    .nav-brand-line2 {\n      font-size: calc(0.95rem * 1.25 * 1.2);\n      font-weight: 600;\n      opacity: 0.92;\n      position: relative;\n      padding-bottom: 3px;\n    }\n    .nav-brand-line2::after {\n      content: \"\";\n      position: absolute;\n      left: 0;\n      bottom: 0;\n      height: 2px;\n      width: 0;\n      border-radius: 1px;\n      background: linear-gradient(90deg, var(--accent, #c4703a), #f0b892);\n      transition: width 0.32s cubic-bezier(0.22, 1, 0.36, 1);\n    }\n    .nav a.nav-brand-link:hover .nav-brand-line2,\n    .nav a.nav-brand-link:focus-visible .nav-brand-line2 {\n      color: #ffe8d9;\n      opacity: 1;\n      text-shadow: 0 0 14px rgba(196, 112, 58, 0.55);\n    }\n    .nav a.nav-brand-link:hover .nav-brand-line2::after,\n    .nav a.nav-brand-link:focus-visible .nav-brand-line2::after {\n      width: 100%;\n    }\n    .nav-center {\n      display: flex;\n      flex-direction: column;\n      align-items: stretch;\n      justify-content: center;\n      gap: 0.1rem;\n      min-width: 0;\n      justify-self: stretch;\n      text-align: center;\n      width: 100%;\n    }\n    .nav-center-row {\n      display: grid;\n      grid-template-columns: minmax(12.75rem, 19rem) minmax(0, 1fr);\n      align-items: center;\n      gap: 0.65rem 0.9rem;\n      width: 100%;\n      min-width: 0;\n    }\n    .nav-center-row--solo {\n      grid-template-columns: minmax(0, 1fr);\n    }\n    .nav-center-row--outdir-only {\n      grid-template-columns: minmax(12.75rem, 22rem);\n    }\n    .nav-center-row--outdir-only .nav-workdir-field {\n      max-width: 22rem;\n    }\n    .nav-config-field {\n      display: flex;\n      flex-direction: column;\n      align-items: stretch;\n      gap: 0.08rem;\n      box-sizing: border-box;\n      width: min(calc(52rem * 1.2), calc(88vw * 1.2));\n      max-width: min(calc(52rem * 1.2), calc(88vw * 1.2));\n      /* ~20% wider; shift left so growth uses space toward the logo. */\n      margin-left: clamp(-1rem, -5vw, -5.25rem);\n      font-size: 0.7rem;\n      font-weight: 600;\n      line-height: 1.22;\n      opacity: 0.92;\n    }\n    .nav-center-row .nav-config-field {\n      grid-column: 2;\n      min-width: 0;\n      width: auto;\n      max-width: none;\n      margin-left: 0;\n      align-self: center;\n    }\n    .nav-center-row--solo .nav-config-field {\n      grid-column: 1;\n    }\n    .nav-workdir-field {\n      display: flex;\n      flex-direction: row;\n      align-items: center;\n      justify-content: flex-start;\n      gap: 0.45rem;\n      grid-column: 1;\n      width: 100%;\n      min-width: 0;\n      max-width: 19rem;\n      font-size: 0.82rem;\n      font-weight: 600;\n      line-height: 1.22;\n      opacity: 0.96;\n      color: #e8eef4;\n      align-self: center;\n    }\n    .nav-workdir-field label {\n      margin: 0;\n      font-size: 0.82rem;\n      font-weight: 700;\n      white-space: nowrap;\n      flex-shrink: 0;\n    }\n    .nav-workdir-field select {\n      flex: 1 1 auto;\n      min-width: 0;\n      max-width: 100%;\n      background: rgba(255, 255, 255, 0.12);\n      color: #e8eef4;\n      border: 1px solid rgba(255, 255, 255, 0.28);\n      font-size: 0.8rem;\n      font-weight: 600;\n      padding: 0.24rem 0.4rem;\n    }\n    .nav-workdir-field select option {\n      color: #1a2332;\n      background: #fff;\n    }\n    .nav-cmd-multiline {\n      display: flex;\n      flex-direction: column;\n      align-items: center;\n      justify-content: center;\n      gap: 0.06rem;\n      line-height: 1.2;\n      font-size: 0.7rem;\n      max-height: min(5.75rem, 24vh);\n      overflow-y: auto;\n      overflow-x: hidden;\n      padding: 0.08rem 0;\n    }\n    .nav-cmd-line {\n      max-width: 100%;\n      word-break: break-word;\n      overflow-wrap: anywhere;\n      text-align: center;\n    }\n    .nav-cmd-line--head {\n      font-weight: 800;\n      color: var(--accent);\n      letter-spacing: 0.03em;\n      font-size: 1.25em;\n    }\n    .nav-cmd-line--tail {\n      /* Last three lines should read a bit quieter than the command prefix. */\n      font-size: 0.8em;\n    }\n    .nav-cmd-multiline--fallback {\n      text-align: center;\n      white-space: nowrap;\n      overflow: hidden;\n      text-overflow: ellipsis;\n    }\n    .nav-right {\n      display: flex;\n      align-items: center;\n      justify-content: flex-end;\n      justify-self: end;\n      min-width: 0;\n      /* Grid column-gap is 1rem; +4rem => 5rem space between config block and epoch UI. */\n      margin-left: 4rem;\n    }\n    .nav-epoch {\n      display: flex;\n      align-items: center;\n      gap: 0.35rem;\n      flex-shrink: 0;\n    }\n    .nav-epoch label {\n      margin: 0;\n      font-size: calc(1.36rem * 0.88);\n      font-weight: 600;\n      opacity: 0.9;\n    }\n    .nav-epoch select {\n      width: auto;\n      min-width: 4rem;\n      max-width: 7rem;\n      margin: 0;\n      padding: 0.2rem 0.38rem;\n      font-size: calc(0.74rem * 1.2);\n      font-weight: 700;\n      background: rgba(255, 255, 255, 0.12);\n      color: #e8eef4;\n      border: 1px solid rgba(255, 255, 255, 0.28);\n    }\n    .nav-epoch select option {\n      color: #1a2332;\n      background: #fff;\n    }\n    .nav-right-stack {\n      display: flex;\n      flex-direction: column;\n      align-items: flex-end;\n      gap: 0.28rem;\n    }\n    .nav-kmeans-row {\n      font-size: 0.68rem;\n      font-weight: 600;\n      line-height: 1.2;\n      opacity: 0.88;\n      white-space: nowrap;\n    }\n    @media (max-width: 960px) {\n      .nav-center-row,\n      .nav-center-row--solo,\n      .nav-center-row--outdir-only {\n        grid-template-columns: 1fr;\n      }\n      .nav-center-row .nav-config-field {\n        grid-column: 1;\n      }\n      .nav-workdir-field {\n        grid-column: 1;\n        max-width: 100%;\n        width: 100%;\n      }\n    }\n    @media (max-width: 720px) {\n      .nav {\n        grid-template-columns: 1fr;\n        justify-items: stretch;\n      }\n      .nav-left {\n        order: 1;\n        flex-wrap: wrap;\n      }\n      .nav-center {\n        order: 2;\n        max-width: 100%;\n        align-items: stretch;\n      }\n      .nav-center-row,\n      .nav-center-row--solo,\n      .nav-center-row--outdir-only {\n        grid-template-columns: 1fr;\n      }\n      .nav-center-row .nav-config-field {\n        grid-column: 1;\n      }\n      .nav-workdir-field {\n        grid-column: 1;\n        max-width: 100%;\n        width: 100%;\n      }\n      .nav-config-field {\n        width: 100%;\n        max-width: 100%;\n        margin-left: 0;\n      }\n      .nav-right {\n        order: 3;\n        justify-self: stretch;\n        justify-content: flex-end;\n        margin-left: 0;\n      }\n    }\n    main {\n      max-width: 1200px;\n      margin: 0 auto;\n      padding: 2rem 1.5rem 3rem;\n    }\n    h1 {\n      font-family: var(--font-sans);\n      font-weight: 700;\n      font-size: 2rem;\n      margin: 0 0 0.75rem;\n      color: var(--nav-bg);\n    }\n    h2 {\n      font-family: var(--font-sans);\n      font-weight: 600;\n      font-size: 1.35rem;\n      margin: 1.75rem 0 0.75rem;\n      color: var(--nav-bg);\n    }\n    p.lead {\n      color: var(--muted);\n      font-size: 1.1rem;\n      max-width: 52rem;\n    }\n    a { color: var(--link); }\n    .cards {\n      display: grid;\n      grid-template-columns: repeat(auto-fit, minmax(280px, 1fr));\n      gap: 1.25rem;\n      margin-top: 2rem;\n    }\n    .card {\n      background: var(--paper);\n      border-radius: 4px;\n      padding: 1.35rem 1.5rem;\n      box-shadow: var(--card-shadow);\n      border: 1px solid rgba(36, 59, 83, 0.12);\n    }\n    .card h3 {\n      font-family: var(--font-sans);\n      font-weight: 600;\n      margin: 0 0 0.5rem;\n      font-size: 1.2rem;\n      color: var(--nav-bg);\n    }\n    .card p { margin: 0 0 1rem; color: var(--muted); font-size: 0.98rem; }\n    .btn {\n      display: inline-block;\n      background: var(--accent);\n      color: #fff !important;\n      padding: 0.5rem 1.1rem;\n      border-radius: 3px;\n      text-decoration: none !important;\n      font-weight: 600;\n      font-size: 0.95rem;\n      border: none;\n      cursor: pointer;\n      font-family: inherit;\n    }\n    .btn:hover { background: var(--accent-hover); }\n    .btn-secondary {\n      background: var(--nav-bg);\n    }\n    .btn-secondary:hover { background: var(--nav-border); }\n    label { display: block; font-weight: 600; margin: 0.75rem 0 0.25rem; font-size: 0.92rem; }\n    input[type=\"text\"], select, textarea {\n      width: 100%;\n      max-width: 32rem;\n      padding: 0.45rem 0.6rem;\n      border: 1px solid #c5cdd6;\n      border-radius: 3px;\n      font-family: inherit;\n      font-size: 0.95rem;\n    }\n    textarea { min-height: 4rem; }\n    .muted { color: var(--muted); font-size: 0.92rem; }\n    .layout-split {\n      display: grid;\n      grid-template-columns: 1fr 320px;\n      gap: 1rem;\n      align-items: start;\n    }\n    @media (max-width: 900px) {\n      .layout-split { grid-template-columns: 1fr; }\n    }\n    .preview-panel {\n      position: sticky;\n      top: 1rem;\n      background: var(--paper);\n      padding: 1rem;\n      border-radius: 4px;\n      box-shadow: var(--card-shadow);\n      border: 1px solid rgba(36, 59, 83, 0.12);\n    }\n    .preview-panel img { width: 100%; height: auto; display: block; border-radius: 2px; }\n    .status { margin-top: 0.5rem; font-size: 0.88rem; color: var(--muted); }\n\n    /* Shared analysis layout (pair grid, scatter, filter, 3D): controls | plot (+ optional figure aside). */\n    main:has(.cryo-dash-page) {\n      max-width: min(100%, 1680px);\n      padding-top: 0.85rem;\n      padding-bottom: 1rem;\n    }\n    .cryo-dash-page .cryo-dash-top {\n      margin-bottom: 0.35rem;\n    }\n    .cryo-dash-page .cryo-dash-top a {\n      font-size: 0.85rem;\n    }\n    .cryo-dash-page .cryo-dash-lead {\n      margin: 0 0 0.35rem;\n      font-size: 0.82rem;\n      line-height: 1.35;\n      color: var(--muted, #5c6b7a);\n      max-width: 56rem;\n    }\n    .cryo-dash-page .cryo-dash-row {\n      display: flex;\n      flex-direction: row;\n      align-items: stretch;\n      gap: 1rem;\n      margin-top: 0.35rem;\n    }\n    .cryo-dash-page .cryo-dash-side {\n      flex: 0 0 min(280px, 28vw);\n      max-width: 340px;\n      min-width: 240px;\n    }\n    .cryo-dash-page .cryo-dash-main {\n      flex: 1 1 auto;\n      min-width: 0;\n      display: flex;\n      align-items: flex-start;\n      justify-content: center;\n    }\n    .cryo-dash-main > .cryo-dash-main-split {\n      flex: 1 1 auto;\n      width: 100%;\n      min-width: 0;\n    }\n    .cryo-dash-viewport--plotly {\n      box-sizing: border-box;\n      width: 100%;\n      min-height: min(520px, 55vh);\n      background: var(--cream, #faf8f4);\n      border-radius: 2px;\n    }\n    /* Standard \"Rendering…\" layer over interactive plots (Plotly + pair grid full refresh). */\n    .cryo-plotly-stack {\n      position: relative;\n      width: 100%;\n      min-height: min(520px, 55vh);\n      isolation: isolate;\n    }\n    .cryo-plotly-graph-host {\n      position: relative;\n      z-index: 0;\n      min-height: min(520px, 55vh);\n      width: 100%;\n    }\n    .cryo-plot-rendering-overlay {\n      position: absolute;\n      inset: 0;\n      display: none;\n      flex-direction: column;\n      align-items: center;\n      justify-content: center;\n      background: rgba(250, 248, 244, 0.94);\n      color: var(--nav-bg, #243b53);\n      z-index: 2147483646;\n      pointer-events: none;\n      border-radius: 2px;\n    }\n    .cryo-plot-rendering-overlay.cryo-plot-rendering-overlay--show {\n      display: flex;\n      pointer-events: auto;\n      transform: translateZ(0);\n      backface-visibility: hidden;\n    }\n    .cryo-plot-rendering-overlay__inner {\n      display: flex;\n      flex-direction: column;\n      align-items: center;\n      gap: 0.55rem;\n      max-width: min(90%, 22rem);\n    }\n    .cryo-plot-rendering-overlay__label {\n      font-weight: 800;\n      font-size: clamp(1rem, 2.5vw, 1.35rem);\n      line-height: 1.2;\n      text-align: center;\n    }\n    .cryo-plot-rendering-overlay__track {\n      width: min(13.5rem, 70vw);\n      height: 5px;\n      border-radius: 3px;\n      background: rgba(36, 59, 83, 0.14);\n      overflow: hidden;\n      position: relative;\n    }\n    .cryo-plot-rendering-overlay__indeterminate {\n      position: absolute;\n      top: 0;\n      height: 100%;\n      width: 38%;\n      border-radius: 3px;\n      background: var(--accent, #c4703a);\n      opacity: 0.95;\n      animation: cryo-dash-render-bar 1.15s ease-in-out infinite alternate;\n    }\n    @keyframes cryo-dash-render-bar {\n      0% {\n        left: 0;\n        transform: translateX(0);\n      }\n      100% {\n        left: 100%;\n        transform: translateX(-100%);\n      }\n    }\n    @media (prefers-reduced-motion: reduce) {\n      .cryo-plot-rendering-overlay__indeterminate {\n        animation: none;\n        left: 0;\n        transform: none;\n        width: 100%;\n        opacity: 0.35;\n      }\n    }\n    /* Continuous palette radios: hidden while the associated plot fetch/render is in progress */\n    .cryo-palette-radios.cryo-palette-radios--hidden-during-plot-render {\n      display: none;\n    }\n    .cryo-dash-main-split {\n      display: flex;\n      flex-direction: row;\n      align-items: stretch;\n      gap: 1rem;\n      width: 100%;\n      min-width: 0;\n    }\n    .cryo-dash-main-split .cryo-dash-viewport--plotly {\n      flex: 1 1 auto;\n      min-width: 0;\n    }\n    .cryo-dash-figure-legend {\n      flex: 0 0 min(260px, 26vw);\n      max-width: 300px;\n      min-width: 200px;\n      background: var(--paper, #fff);\n      padding: 0.85rem 1rem;\n      border-radius: 4px;\n      box-shadow: var(--card-shadow);\n      border: 1px solid rgba(36, 59, 83, 0.12);\n      align-self: flex-start;\n      position: sticky;\n      top: 1rem;\n    }\n    .cryo-dash-figure-legend strong {\n      font-size: 0.88rem;\n      color: var(--nav-bg, #243b53);\n    }\n    .cryo-dash-figure-legend .cryo-dash-legend-note {\n      margin: 0.5rem 0 0;\n      font-size: 0.8rem;\n      color: var(--muted, #5c6b7a);\n      line-height: 1.35;\n    }\n    .cryo-dash-controls.card {\n      padding: 0.75rem 0.9rem;\n    }\n    .cryo-dash-controls fieldset {\n      border: 1px solid rgba(36, 59, 83, 0.18);\n      border-radius: 3px;\n      padding: 0.45rem 0.65rem 0.55rem;\n      margin: 0 0 0.55rem;\n      background: var(--paper, #fff);\n    }\n    .cryo-dash-controls legend {\n      font-weight: 700;\n      font-size: 0.82rem;\n      color: var(--nav-bg, #243b53);\n      padding: 0 0.25rem;\n      width: auto;\n    }\n    .cryo-dash-controls .legend-row {\n      display: flex;\n      align-items: center;\n      gap: 0.45rem;\n    }\n    .cryo-dash-controls label.cryo-select-line {\n      display: block;\n      font-weight: 600;\n      margin: 0.35rem 0 0.15rem;\n      font-size: 0.82rem;\n    }\n    .cryo-dash-controls label.cryo-select-line:first-of-type {\n      margin-top: 0;\n    }\n    .cryo-dash-controls select,\n    .cryo-dash-controls input[type=\"text\"] {\n      width: 100%;\n      max-width: 100%;\n      box-sizing: border-box;\n    }\n    .cryo-dash-controls .btn-row {\n      margin-top: 0.35rem;\n      display: flex;\n      flex-wrap: wrap;\n      gap: 0.35rem;\n    }\n    .cryo-dash-controls .btn-row .btn {\n      font-size: 0.88rem;\n      padding: 0.4rem 0.85rem;\n    }\n    .cryo-dash-controls .status {\n      margin-top: 0.35rem;\n      font-size: 0.8rem;\n    }\n    .cryo-status-error {\n      color: var(--error, #b42318) !important;\n    }\n    /* Image viewer: square plot in flex center; montage shrinks (narrower) as needed. */\n    main:has(.cryo-dash-page--image-viewer) {\n      padding-top: 0.45rem;\n    }\n    .cryo-dash-page--image-viewer .cryo-dash-row {\n      display: flex;\n      flex-direction: row;\n      align-items: stretch;\n      gap: 1rem;\n      height: calc(100svh - var(--cryo-dash-below-nav));\n      min-height: calc(100svh - var(--cryo-dash-below-nav));\n      max-height: calc(100svh - var(--cryo-dash-below-nav));\n    }\n    .cryo-dash-page--image-viewer .cryo-dash-side {\n      flex: 0 0 auto;\n      min-width: 130px;\n      max-width: 196px;\n      width: min(196px, 14vw);\n    }\n    .cryo-dash-page--image-viewer .cryo-dash-viewport--plotly {\n      flex: 1 1 0;\n      min-width: 0;\n      min-height: 0;\n      display: flex;\n      flex-direction: column;\n      align-items: center;\n      /* Match .cryo-dash-controls.card padding-top so status / plot stack line up with the side & montage panels. */\n      padding-top: 0.75rem;\n    }\n    .cryo-dash-page--image-viewer .cryo-plotly-stack {\n      flex: 0 1 auto;\n      align-self: center;\n      box-sizing: border-box;\n      width: 100%;\n      max-width: 100%;\n      max-height: calc(100% - 2.35rem);\n      aspect-ratio: 1 / 1;\n      min-height: 0;\n      min-width: 0;\n      height: auto;\n    }\n    /* Fixed row height: size the square from both column width and height so the plot is never non-square. */\n    @media (min-width: 901px) {\n      .cryo-dash-page--image-viewer .cryo-dash-viewport--plotly {\n        container-type: size;\n        container-name: cryo-image-viewer-plot;\n      }\n      .cryo-dash-page--image-viewer .cryo-plotly-stack {\n        width: min(100cqw, calc(100cqh - 2.35rem));\n        max-width: 100%;\n        max-height: calc(100cqh - 2.35rem);\n      }\n    }\n    .cryo-dash-page--image-viewer .cryo-plotly-graph-host {\n      flex: 1 1 auto;\n      min-height: 0;\n      min-width: 0;\n      height: 100% !important;\n      width: 100% !important;\n    }\n    .cryo-dash-page--image-viewer .cryo-dash-montage {\n      flex: 0 1 auto;\n      width: auto;\n      max-width: min(28rem, calc(100svh - (var(--cryo-dash-below-nav) + 0.5rem)));\n      min-width: 0;\n      background: var(--paper, #fff);\n      /* Match .cryo-dash-controls.card vertical padding so column tops line up with the menu card. */\n      padding: 0.75rem 0.85rem;\n      border-radius: 4px;\n      box-shadow: var(--card-shadow);\n      border: 1px solid rgba(36, 59, 83, 0.12);\n      align-self: flex-start;\n      position: sticky;\n      top: 1rem;\n      overflow: auto;\n      max-height: calc(100svh - var(--cryo-dash-below-nav));\n    }\n    .cryo-dash-page--image-viewer .cryo-dash-montage strong {\n      font-size: 0.88rem;\n      color: var(--nav-bg, #243b53);\n    }\n    .cryo-dash-page--image-viewer .cryo-dash-montage .cryo-dash-legend-note {\n      margin: 0.5rem 0 0;\n      font-size: 0.8rem;\n      color: var(--muted, #5c6b7a);\n      line-height: 1.35;\n    }\n    .cryo-dash-page--image-viewer .cryo-dash-montage .cryo-dash-legend-note:first-child {\n      margin-top: 0;\n    }\n\n    /* Particle selection (filter): fill viewport vertically like 3D view. */\n    main:has(.cryo-dash-page--filter) {\n      padding-top: 0.65rem;\n    }\n    .cryo-dash-page--filter .cryo-dash-row {\n      align-items: stretch;\n    }\n    .cryo-dash-page--filter .cryo-dash-main {\n      align-items: stretch;\n    }\n    .cryo-dash-page--filter .cryo-dash-main-split {\n      align-items: stretch;\n    }\n    .cryo-dash-page--filter .cryo-dash-viewport--plotly {\n      display: flex;\n      flex-direction: column;\n      min-height: max(22rem, calc(100svh - var(--cryo-dash-below-nav-tall)));\n      height: calc(100svh - var(--cryo-dash-below-nav-tall));\n    }\n    .cryo-dash-page--filter .cryo-plotly-stack {\n      flex: 1 1 auto;\n      min-height: 0;\n      height: 100%;\n      width: 100%;\n    }\n    .cryo-dash-page--filter .cryo-plotly-graph-host {\n      flex: 1 1 auto;\n      min-height: 0;\n      height: 100% !important;\n      width: 100%;\n    }\n\n    /* 3D latent: tall plot column (remaining viewport under nav + lead + controls). */\n    main:has(.cryo-dash-page--latent3d) {\n      padding-top: 0.65rem;\n    }\n    .cryo-dash-page--latent3d .cryo-dash-row {\n      align-items: stretch;\n    }\n    .cryo-dash-page--latent3d .cryo-dash-main {\n      align-items: stretch;\n    }\n    .cryo-dash-page--latent3d .cryo-dash-main-split {\n      align-items: stretch;\n    }\n    .cryo-dash-page--latent3d .cryo-dash-viewport--plotly {\n      display: flex;\n      flex-direction: column;\n      min-height: max(22rem, calc(100svh - var(--cryo-dash-below-nav-tall)));\n      height: calc(100svh - var(--cryo-dash-below-nav-tall));\n    }\n    .cryo-dash-page--latent3d .cryo-plotly-stack {\n      flex: 1 1 auto;\n      min-height: 0;\n      height: 100%;\n      width: 100%;\n    }\n    .cryo-dash-page--latent3d .cryo-plotly-graph-host,\n    .cryo-dash-page--latent3d #latent3d {\n      flex: 1 1 auto;\n      min-height: 0;\n      height: 100% !important;\n      width: 100%;\n    }\n    @media (max-width: 900px) {\n      .cryo-dash-page .cryo-dash-row {\n        flex-direction: column;\n      }\n      .cryo-dash-page .cryo-dash-side {\n        flex: none;\n        max-width: none;\n        width: 100%;\n      }\n      .cryo-dash-main-split {\n        flex-direction: column;\n      }\n      .cryo-dash-figure-legend {\n        position: static;\n        max-width: none;\n        flex: none;\n        width: 100%;\n        min-width: 0;\n      }\n      .cryo-dash-page--latent3d .cryo-dash-viewport--plotly {\n        height: max(20rem, calc(100svh - 18rem));\n        min-height: max(20rem, calc(100svh - 18rem));\n      }\n      .cryo-dash-page--image-viewer .cryo-dash-row {\n        height: auto;\n        min-height: auto;\n        max-height: none;\n      }\n      .cryo-dash-page--image-viewer .cryo-dash-montage {\n        max-height: none;\n      }\n      .cryo-dash-page--image-viewer .cryo-plotly-stack {\n        max-height: min(92vw, calc(100svh - 16rem));\n      }\n      .cryo-dash-page--image-viewer .cryo-dash-side,\n      .cryo-dash-page--image-viewer .cryo-dash-viewport--plotly,\n      .cryo-dash-page--image-viewer .cryo-dash-montage {\n        flex: none;\n        max-width: none;\n        width: 100%;\n      }\n      .cryo-dash-page--image-viewer .cryo-dash-montage {\n        position: static;\n      }\n      .cryo-dash-page--filter .cryo-dash-viewport--plotly {\n        height: max(20rem, calc(100svh - 18rem));\n        min-height: max(20rem, calc(100svh - 18rem));\n      }\n    }\n  </style>\n  <script>\n    (function() {\n      var ERROR_RE = /\\b(error|failed|failure|invalid|unable|cannot|could not|not found|request failed|bad)\\b/i;\n      function asText(msg) {\n        return String(msg == null ? \"\" : msg).trim();\n      }\n      window.cryoIsErrorMessage = function(msg) {\n        var s = asText(msg);\n        if (!s) return false;\n        return ERROR_RE.test(s);\n      };\n      window.cryoApplyStatusTone = function(el, msg) {\n        if (!el || !el.classList) return;\n        var s = asText(msg);\n        el.classList.toggle(\"cryo-status-error\", window.cryoIsErrorMessage(s));\n      };\n      window.cryoSetStatus = function(el, msg) {\n        if (!el) return;\n        var s = asText(msg);\n        el.textContent = s;\n        window.cryoApplyStatusTone(el, s);\n      };\n      window.cryoRefreshStatusTones = function(scope) {\n        var root = scope || document;\n        var nodes = root.querySelectorAll(\"[id*='status'], .status, .cryo-dash-legend-note, .cmd-copy-status\");\n        for (var i = 0; i < nodes.length; i++) {\n          var el = nodes[i];\n          if (!el || !el.classList) continue;\n          window.cryoApplyStatusTone(el, el.textContent || \"\");\n        }\n      };\n    })();\n  </script>\n  {% block head %}{% endblock %}\n</head>\n<body>\n  <header class=\"nav\">\n    <div class=\"nav-left\">\n      <a href=\"/\" class=\"nav-brand-link\" aria-label=\"cryoDRGN dashboard home\">\n        <span class=\"nav-logo-wrap\">\n          <img\n            class=\"nav-logo\"\n            src=\"{{ url_for('static', filename='cryodrgn_logo.png') }}\"\n            width=\"78\"\n            height=\"78\"\n            alt=\"\"\n          />\n        </span>\n        <span class=\"nav-brand-text\">\n          <span class=\"nav-brand-line1\">cryoDRGN</span>\n          <span class=\"nav-brand-line2\">dashboard</span>\n        </span>\n      </a>\n      {% block nav_page_title %}{% endblock %}\n    </div>\n    <div class=\"nav-center\">\n      <div class=\"nav-center-row{% if not discovered_workdirs or discovered_workdirs|length == 0 %} nav-center-row--solo{% elif command_builder_only %} nav-center-row--outdir-only{% endif %}\">\n        {% if discovered_workdirs and discovered_workdirs|length > 0 %}\n        <div class=\"nav-workdir-field\">\n          <label for=\"dash-workdir\">Output folder</label>\n          <select id=\"dash-workdir\" title=\"Select cryoDRGN output folder in current working directory\">\n            <option value=\"\" {% if not selected_workdir %}selected{% endif %}>{% if selected_workdir %}No output folder{% else %}Choose output folder…{% endif %}</option>\n            {% for wd in discovered_workdir_options %}\n            <option value=\"{{ wd.value }}\" {% if wd.value == selected_workdir %}selected{% endif %}>{{ wd.label }}</option>\n            {% endfor %}\n          </select>\n        </div>\n        {% endif %}\n        {% if not command_builder_only %}\n        <div class=\"nav-config-field\" aria-label=\"Training command\">\n          <div class=\"nav-cmd-multiline\" title=\"{% if cfg_train_command %}{{ cfg_train_command|e }}{% else %}{{ cfg_model_type|e }} z{{ cfg_zdim }}{% endif %}\">\n            {% for line in cfg_cmd_display_lines %}\n            <span class=\"nav-cmd-line{% if cfg_train_command and loop.index0 == 0 %} nav-cmd-line--head{% elif cfg_train_command and loop.index0 > 0 %} nav-cmd-line--tail{% endif %}{% if cfg_cmd_display_lines|length == 1 %} nav-cmd-multiline--fallback{% endif %}\">{{ line|e }}</span>\n            {% endfor %}\n          </div>\n        </div>\n        {% elif not discovered_workdirs or discovered_workdirs|length == 0 %}\n        <div class=\"nav-config-field\" aria-label=\"Training command\">\n          <div class=\"nav-cmd-multiline nav-cmd-multiline--fallback\">\n            {% for line in cfg_cmd_display_lines %}\n            <span class=\"nav-cmd-line{% if cfg_cmd_display_lines|length == 1 %} nav-cmd-multiline--fallback{% endif %}\">{{ line|e }}</span>\n            {% endfor %}\n          </div>\n        </div>\n        {% endif %}\n      </div>\n    </div>\n    {% if not command_builder_only %}\n    <div class=\"nav-right\">\n      <div class=\"nav-right-stack\">\n        <div class=\"nav-epoch\">\n          <label for=\"dash-epoch\">Epoch</label>\n          <select id=\"dash-epoch\" title=\"Analysis checkpoint (z.N.pkl)\">\n            {% for ep in dashboard_epochs %}\n            <option value=\"{{ ep }}\" {% if ep == exp_epoch %}selected{% endif %}>{{ ep }}</option>\n            {% endfor %}\n          </select>\n        </div>\n        <div class=\"nav-kmeans-row\" title=\"k-means folder under analyze.{{ exp_epoch }}\">k-means {{ exp_kmeans }}</div>\n      </div>\n    </div>\n    {% endif %}\n  </header>\n  <main>\n    {% block content %}{% endblock %}\n  </main>\n  <script>\n  (function() {\n    if (window.cryoRefreshStatusTones) {\n      window.cryoRefreshStatusTones(document);\n      var statusToneObserver = new MutationObserver(function() {\n        window.cryoRefreshStatusTones(document);\n      });\n      statusToneObserver.observe(document.body, {\n        childList: true,\n        subtree: true,\n        characterData: true,\n      });\n    }\n\n    var wdSel = document.getElementById(\"dash-workdir\");\n    if (wdSel) {\n      wdSel.addEventListener(\"change\", function() {\n        var wd = String(this.value || \"\").trim();\n        fetch(\"{{ url_for('api_set_workdir') }}\", {\n          method: \"POST\",\n          headers: { \"Content-Type\": \"application/json\" },\n          body: JSON.stringify({ workdir: wd ? wd : null })\n        })\n          .then(function(r) { return r.json().then(function(j) { return { ok: r.ok, j: j }; }); })\n          .then(function(res) {\n            if (res.ok && res.j.ok) window.location.reload();\n          })\n          .catch(function() {});\n      });\n    }\n\n    var sel = document.getElementById(\"dash-epoch\");\n    if (!sel || sel.options.length <= 1) return;\n    sel.addEventListener(\"change\", function() {\n      var v = parseInt(this.value, 10);\n      if (isNaN(v)) return;\n      fetch(\"{{ url_for('api_set_epoch') }}\", {\n        method: \"POST\",\n        headers: { \"Content-Type\": \"application/json\" },\n        body: JSON.stringify({ epoch: v })\n      })\n        .then(function(r) { return r.json().then(function(j) { return { ok: r.ok, j: j }; }); })\n        .then(function(res) {\n          if (res.ok && res.j.ok) window.location.reload();\n        })\n        .catch(function() {});\n    });\n  })();\n  </script>\n</body>\n</html>\n"
  },
  {
    "path": "cryodrgn/dashboard/templates/command_builder.html",
    "content": "{% extends \"base.html\" %}\n{% block title %}Command builder · cryoDRGN{% endblock %}\n{% block nav_page_title %}<span class=\"nav-title-sep\" aria-hidden=\"true\">·</span><span class=\"nav-page-title\">Command builder</span>{% endblock %}\n{% block head %}\n<style>\n  /* Viewport column: scroll form, command dock pinned to bottom of main */\n  main:has(.cryo-dash-page.cmd-builder-page--dock) {\n    display: flex;\n    flex-direction: column;\n    box-sizing: border-box;\n    height: calc(100vh - var(--cryo-dash-below-nav));\n    height: calc(100dvh - var(--cryo-dash-below-nav));\n    max-height: calc(100vh - var(--cryo-dash-below-nav));\n    max-height: calc(100dvh - var(--cryo-dash-below-nav));\n    min-height: calc(100vh - var(--cryo-dash-below-nav));\n    min-height: calc(100dvh - var(--cryo-dash-below-nav));\n    overflow: hidden;\n    padding-bottom: max(0.35rem, env(safe-area-inset-bottom, 0px));\n  }\n  .cmd-builder-page--dock {\n    display: flex;\n    flex-direction: column;\n    flex: 1 1 auto;\n    min-height: 0;\n    max-width: min(100%, 112rem);\n    margin: 0 auto;\n    width: 100%;\n  }\n  .cmd-builder-page--dock .cmd-builder-header {\n    flex-shrink: 0;\n  }\n  .cmd-builder-page--dock .cryo-dash-top { margin-bottom: 0.35rem; }\n  .cmd-builder-scroll {\n    flex: 1 1 auto;\n    min-height: 0;\n    overflow-y: auto;\n    overflow-x: hidden;\n    -webkit-overflow-scrolling: touch;\n    padding-right: 0.2rem;\n    padding-bottom: 0.5rem;\n  }\n  .cmd-builder-cmd-dock {\n    flex-shrink: 0;\n    margin-top: 0.25rem;\n    padding-top: 0.4rem;\n    border-top: 1px solid rgba(36, 59, 83, 0.12);\n    background: linear-gradient(to bottom, rgba(250, 248, 244, 0) 0%, var(--cream, #faf8f4) 12%);\n  }\n  .cmd-form.card { padding: 1rem 1.25rem; }\n  .cmd-builder-program {\n    margin-bottom: 0.35rem;\n  }\n  .cmd-builder-program .cryo-select-line {\n    margin-top: 0;\n    font-size: calc(0.86rem * 1.5);\n    font-weight: 800;\n    color: var(--nav-bg, #243b53);\n    letter-spacing: 0.015em;\n  }\n  .cmd-builder-program select#cmd-type {\n    font-size: calc(1rem * 1.5);\n    font-weight: 700;\n    line-height: 1.35;\n    color: var(--nav-bg, #243b53);\n    padding: 0.5rem 0.65rem;\n    min-height: 2.85rem;\n    border-radius: 4px;\n    border-width: 2px;\n    border-color: rgba(36, 59, 83, 0.35);\n    background-color: var(--paper, #fff);\n  }\n  .cmd-builder-top-row {\n    display: grid;\n    grid-template-columns: repeat(2, minmax(0, 1fr));\n    gap: 0.75rem 1rem;\n    align-items: stretch;\n  }\n  @media (max-width: 720px) {\n    .cmd-builder-top-row { grid-template-columns: 1fr; }\n  }\n  .cmd-builder-required-fieldset {\n    background: rgba(196, 112, 58, 0.1);\n    border-color: rgba(196, 112, 58, 0.45);\n    box-shadow: inset 0 0 0 1px rgba(196, 112, 58, 0.06);\n  }\n  .cmd-builder-required-fieldset > legend {\n    color: var(--accent, #c4703a);\n  }\n  .cmd-builder-rest-grid {\n    display: grid;\n    grid-template-columns: repeat(5, minmax(0, 1fr));\n    gap: 0.75rem 1rem;\n    align-items: start;\n    margin-top: 0.75rem;\n  }\n  @media (max-width: 1400px) {\n    .cmd-builder-rest-grid { grid-template-columns: repeat(3, minmax(0, 1fr)); }\n  }\n  @media (max-width: 1000px) {\n    .cmd-builder-rest-grid { grid-template-columns: repeat(2, minmax(0, 1fr)); }\n  }\n  @media (max-width: 640px) {\n    .cmd-builder-rest-grid { grid-template-columns: 1fr; }\n  }\n  .cmd-form fieldset {\n    border: 1px solid rgba(36, 59, 83, 0.15);\n    border-radius: 4px;\n    margin: 0;\n    padding: 0.65rem 0.85rem 0.85rem;\n    min-width: 0;\n  }\n  .cmd-form legend {\n    font-weight: 700;\n    font-size: 0.88rem;\n    color: var(--nav-bg, #243b53);\n    padding: 0 0.35rem;\n  }\n  .cmd-form label.cryo-select-line {\n    display: block;\n    margin: 0.35rem 0 0.15rem;\n    font-size: 0.86rem;\n    font-weight: 600;\n    color: var(--muted, #5c6b7a);\n  }\n  .cmd-form input[type=\"text\"],\n  .cmd-form input[type=\"number\"],\n  .cmd-form select {\n    width: 100%;\n    max-width: none;\n    box-sizing: border-box;\n    margin-bottom: 0.25rem;\n  }\n  .cmd-form .check-line {\n    display: flex;\n    align-items: center;\n    gap: 0.45rem;\n    margin: 0.35rem 0;\n    font-size: 0.88rem;\n    font-weight: 500;\n  }\n  .cmd-form .check-line input { width: auto; margin: 0; }\n  .cmd-form .choice-line {\n    display: block;\n    margin: 0.35rem 0 0.15rem;\n    font-size: 0.86rem;\n    font-weight: 600;\n    color: var(--muted, #5c6b7a);\n  }\n  .cmd-form .choice-options {\n    display: flex;\n    flex-wrap: wrap;\n    align-items: center;\n    gap: 0.3rem 0.85rem;\n    margin: 0.15rem 0 0.35rem;\n  }\n  .cmd-form .choice-options .check-line {\n    margin: 0;\n    font-size: 0.84rem;\n    white-space: nowrap;\n  }\n  .cmd-builder-dataset-flags {\n    display: flex;\n    flex-wrap: wrap;\n    align-items: center;\n    gap: 0.35rem 0.85rem;\n    margin: 0.3rem 0 0.15rem;\n  }\n  .cmd-builder-dataset-flags .check-line {\n    margin: 0;\n    white-space: nowrap;\n    font-size: 0.84rem;\n  }\n  .cmd-builder-dataset-flags + .cryo-select-line {\n    margin-top: 0.45rem;\n  }\n  .cmd-panel { display: none; }\n  .cmd-panel.cmd-panel--active { display: block; }\n  .cmd-output.card {\n    padding: 0.55rem 0.75rem 0.6rem;\n    background: #1a2332;\n    color: #e8eef4;\n    border: 1px solid rgba(36, 59, 83, 0.4);\n  }\n  .cmd-output-grid {\n    display: grid;\n    grid-template-columns: minmax(0, 1fr) auto;\n    gap: 0.35rem 0.85rem;\n    align-items: center;\n  }\n  .cmd-output-main {\n    min-width: 0;\n  }\n  .cmd-output-heading {\n    display: block;\n    font-size: 0.78rem;\n    font-weight: 700;\n    margin: 0 0 0.25rem;\n    letter-spacing: 0.02em;\n    opacity: 0.95;\n  }\n  .cmd-output pre {\n    margin: 0;\n    font-size: 0.72rem;\n    line-height: 1.4;\n    white-space: pre-wrap;\n    word-break: break-all;\n    font-family: ui-monospace, \"Cascadia Code\", monospace;\n    max-height: 4.75rem;\n    overflow-y: auto;\n  }\n  .cmd-output-actions {\n    display: flex;\n    align-items: center;\n    justify-content: center;\n    align-self: stretch;\n  }\n  .cmd-output .btn-copy {\n    background: var(--accent, #c4703a);\n    color: #fff;\n    border: none;\n    padding: 0.35rem 0.75rem;\n    border-radius: 3px;\n    font-weight: 600;\n    cursor: pointer;\n    font-family: inherit;\n    font-size: 0.82rem;\n    white-space: nowrap;\n  }\n  .cmd-output .btn-copy:hover { background: var(--accent-hover, #a85a2e); }\n  .cmd-output .hint {\n    margin: 0.3rem 0 0;\n    font-size: 0.76rem;\n    opacity: 0.82;\n    line-height: 1.3;\n  }\n  .cmd-output .cmd-copy-status {\n    margin-top: 0.2rem;\n    min-height: 1em;\n  }\n  @media (max-width: 520px) {\n    .cmd-output-grid {\n      grid-template-columns: 1fr;\n      gap: 0.45rem;\n      align-items: start;\n    }\n    .cmd-output-actions {\n      justify-content: flex-start;\n      align-self: auto;\n    }\n  }\n</style>\n{% endblock %}\n\n{% block content %}\n{% macro title_attr(text) -%}\n{%- if text %} title=\"{{ text|e }}\"{% endif -%}\n{%- endmacro %}\n{% macro schema_arg_title(a) -%}\n{%- if a.help -%}{{ a.help }}{%- endif -%}\n{%- endmacro %}\n{% macro ctf_row_title(field_id) -%}\n{%- set h = command_builder_required_field_titles.get(field_id) -%}\n{%- if h and default_ctf %} title=\"{{ (h ~ ' · ' ~ default_ctf)|trim|e }}\"\n{%- elif h %} title=\"{{ h|e }}\"\n{%- elif default_ctf %} title=\"{{ default_ctf|e }}\"\n{%- endif -%}\n{%- endmacro %}\n{% macro render_cmd_arg(a) %}\n  {% set st = schema_arg_title(a)|trim %}\n  {% if a.w == 'flag_true' %}\n    <label class=\"check-line\"{{ title_attr(st) }}><input type=\"checkbox\" id=\"{{ a.id }}\"{{ title_attr(st) }}/> <span><code>{{ a.cli[0] }}</code></span></label>\n  {% elif a.w == 'flag_false' %}\n    <label class=\"check-line\"{{ title_attr(st) }}><input type=\"checkbox\" id=\"{{ a.id }}\" checked{{ title_attr(st) }}/> <span>On by default — uncheck for <code>{{ a.cli[0] }}</code></span></label>\n  {% elif a.w == 'no_amp' %}\n    <label class=\"check-line\"{{ title_attr(st) }}><input type=\"checkbox\" id=\"{{ a.id }}\" checked{{ title_attr(st) }}/> <span>Mixed precision (AMP) — uncheck for <code>--no-amp</code></span></label>\n  {% elif a.w == 'norm2' %}\n    <label class=\"cryo-select-line\" for=\"{{ a.id }}_a\"{{ title_attr(st) }}><code>{{ a.cli[0] }}</code> (shift, scale)</label>\n    <input type=\"text\" id=\"{{ a.id }}_a\" placeholder=\"shift\" autocomplete=\"off\"{{ title_attr(st) }}/>\n    <input type=\"text\" id=\"{{ a.id }}_b\" placeholder=\"scale\" autocomplete=\"off\"{{ title_attr(st) }}/>\n  {% elif a.w == 'select' %}\n    {% set default_choice = a.default if a.default is defined else (a.choices[0] if a.choices else '') %}\n    <span class=\"choice-line\"{{ title_attr(st) }}><code>{{ a.cli[0] }}</code></span>\n    <div class=\"choice-options\">\n      {% for c in a.choices %}\n      {% set rid = a.id ~ '_' ~ loop.index0 %}\n      <label class=\"check-line\" for=\"{{ rid }}\"{{ title_attr(st) }}>\n        <input type=\"radio\" id=\"{{ rid }}\" name=\"{{ a.id }}\" value=\"{{ c }}\" {% if c == default_choice %}checked{% endif %}{{ title_attr(st) }}/>\n        <span>{% if a.labels and loop.index0 < a.labels|length %}{{ a.labels[loop.index0] }}{% elif c == '' %}(empty){% else %}{{ c }}{% endif %}</span>\n      </label>\n      {% endfor %}\n    </div>\n  {% elif a.w == 'number' %}\n    <label class=\"cryo-select-line\" for=\"{{ a.id }}\"{{ title_attr(st) }}><code>{{ a.cli[0] }}</code></label>\n    <input type=\"number\" id=\"{{ a.id }}\"{% if a.placeholder %} placeholder=\"{{ a.placeholder|e }}\"{% endif %} autocomplete=\"off\"{{ title_attr(st) }}/>\n  {% else %}\n    <label class=\"cryo-select-line\" for=\"{{ a.id }}\"{{ title_attr(st) }}><code>{{ a.cli[0] }}</code></label>\n    <input type=\"text\" id=\"{{ a.id }}\"\n      placeholder=\"{{ (a.placeholder|e) if a.placeholder else '(omit if blank)' }}\"\n      autocomplete=\"off\"\n      {{ title_attr(st) }}/>\n  {% endif %}\n{% endmacro %}\n{% macro render_dataset_fieldset(cmd_key, datadir_id) %}\n  {% set ds = (command_builder_schema[cmd_key] | selectattr('title', 'equalto', 'Dataset loading') | list | first) %}\n  <fieldset>\n    <legend>Dataset loading</legend>\n    <label class=\"cryo-select-line\" for=\"{{ datadir_id }}\"{{ title_attr(command_builder_required_field_titles.get(datadir_id)) }}><code>--datadir</code></label>\n    <input type=\"text\" id=\"{{ datadir_id }}\" value=\"\" placeholder=\"(omit if blank)\" autocomplete=\"off\"{{ title_attr(command_builder_required_field_titles.get(datadir_id)) }}/>\n    {% if ds and ds.args %}\n      <div class=\"cmd-builder-dataset-flags\">\n        {% for a in ds.args if a.w in ['flag_true', 'flag_false'] %}\n          {{ render_cmd_arg(a) }}\n        {% endfor %}\n      </div>\n      {% for a in ds.args if a.w not in ['flag_true', 'flag_false'] %}\n        {{ render_cmd_arg(a) }}\n      {% endfor %}\n    {% endif %}\n  </fieldset>\n{% endmacro %}\n<div class=\"cryo-dash-page cmd-builder-page cmd-builder-page--dock\">\n<div class=\"cmd-builder-header\">\n  <div class=\"cryo-dash-top\">\n    <a href=\"/\">← Back</a>\n  </div>\n  <p class=\"cryo-dash-lead\" style=\"margin-top:0.35rem;\">\n    Pick a primary reconstruction command. The line below lists <strong>required</strong> arguments plus options you actually set (empty fields and CLI defaults are omitted).\n  </p>\n</div>\n\n<div class=\"cmd-builder-scroll\">\n<form class=\"cmd-form card\" id=\"cmd-form\" action=\"#\" onsubmit=\"return false;\">\n  <div class=\"cmd-builder-program\">\n    <label class=\"cryo-select-line\" for=\"cmd-type\">Reconstruction command</label>\n    <select id=\"cmd-type\" name=\"cmd_type\">\n      <option value=\"abinit\" selected>cryodrgn abinit</option>\n      <option value=\"train_vae\">cryodrgn train_vae</option>\n      <option value=\"train_nn\">cryodrgn train_nn</option>\n      <option value=\"train_dec\">cryodrgn train_dec</option>\n    </select>\n  </div>\n\n  <div id=\"panel-abinit\" class=\"cmd-panel cmd-panel--active\" data-cmd=\"abinit\">\n    <div class=\"cmd-builder-top-row\">\n      <fieldset class=\"cmd-builder-required-fieldset\">\n        <legend>Required</legend>\n        <label class=\"cryo-select-line\" for=\"ab_particles\"{{ title_attr(command_builder_required_field_titles.get('ab_particles')) }}>Particles</label>\n        <input type=\"text\" id=\"ab_particles\" value=\"{{ default_particles|e }}\" autocomplete=\"off\"{{ title_attr(command_builder_required_field_titles.get('ab_particles')) }}/>\n        <label class=\"cryo-select-line\" for=\"ab_out\"{{ title_attr(command_builder_required_field_titles.get('ab_out')) }}>Output directory (<code>-o</code>)</label>\n        <input type=\"text\" id=\"ab_out\" value=\"{{ default_outdir_abinit|e }}\" autocomplete=\"off\"{{ title_attr(command_builder_required_field_titles.get('ab_out')) }}/>\n        <label class=\"cryo-select-line\" for=\"ab_zdim\"{{ title_attr(command_builder_required_field_titles.get('ab_zdim')) }}><code>--zdim</code></label>\n        <input type=\"number\" id=\"ab_zdim\" min=\"0\" step=\"1\" value=\"{{ default_zdim }}\"{{ title_attr(command_builder_required_field_titles.get('ab_zdim')) }}/>\n        <label class=\"cryo-select-line\" for=\"ab_ctf\"{{ ctf_row_title('ab_ctf') }}><code>--ctf</code></label>\n        <input type=\"text\" id=\"ab_ctf\" value=\"{{ default_ctf|e }}\" placeholder=\"path to CTF .pkl\" autocomplete=\"off\"{{ ctf_row_title('ab_ctf') }}/>\n      </fieldset>\n      {{ render_dataset_fieldset('abinit', 'ab_datadir') }}\n    </div>\n    <div class=\"cmd-builder-rest-grid\">\n      {% for group in command_builder_schema['abinit'] %}\n      {% if group.title != 'Dataset loading' %}\n      <fieldset>\n        <legend>{{ group.title }}</legend>\n        {% for a in group.args %}\n          {{ render_cmd_arg(a) }}\n        {% endfor %}\n      </fieldset>\n      {% endif %}\n      {% endfor %}\n    </div>\n  </div>\n\n  <div id=\"panel-train_vae\" class=\"cmd-panel\" data-cmd=\"train_vae\">\n    <div class=\"cmd-builder-top-row\">\n      <fieldset class=\"cmd-builder-required-fieldset\">\n        <legend>Required</legend>\n        <label class=\"cryo-select-line\" for=\"vae_particles\"{{ title_attr(command_builder_required_field_titles.get('vae_particles')) }}>Particles</label>\n        <input type=\"text\" id=\"vae_particles\" value=\"{{ default_particles|e }}\" autocomplete=\"off\"{{ title_attr(command_builder_required_field_titles.get('vae_particles')) }}/>\n        <label class=\"cryo-select-line\" for=\"vae_out\"{{ title_attr(command_builder_required_field_titles.get('vae_out')) }}>Output directory (<code>-o</code>)</label>\n        <input type=\"text\" id=\"vae_out\" value=\"{{ default_outdir_train|e }}\" autocomplete=\"off\"{{ title_attr(command_builder_required_field_titles.get('vae_out')) }}/>\n        <label class=\"cryo-select-line\" for=\"vae_poses\"{{ title_attr(command_builder_required_field_titles.get('vae_poses')) }}><code>--poses</code></label>\n        <input type=\"text\" id=\"vae_poses\" value=\"{{ default_poses|e }}\" autocomplete=\"off\"{{ title_attr(command_builder_required_field_titles.get('vae_poses')) }}/>\n        <label class=\"cryo-select-line\" for=\"vae_zdim\"{{ title_attr(command_builder_required_field_titles.get('vae_zdim')) }}><code>--zdim</code></label>\n        <input type=\"number\" id=\"vae_zdim\" min=\"1\" step=\"1\" value=\"{{ default_zdim }}\"{{ title_attr(command_builder_required_field_titles.get('vae_zdim')) }}/>\n        <label class=\"cryo-select-line\" for=\"vae_ctf\"{{ ctf_row_title('vae_ctf') }}><code>--ctf</code></label>\n        <input type=\"text\" id=\"vae_ctf\" value=\"{{ default_ctf|e }}\" placeholder=\"path to CTF .pkl\" autocomplete=\"off\"{{ ctf_row_title('vae_ctf') }}/>\n      </fieldset>\n      {{ render_dataset_fieldset('train_vae', 'vae_datadir') }}\n    </div>\n    <div class=\"cmd-builder-rest-grid\">\n      {% for group in command_builder_schema['train_vae'] %}\n      {% if group.title != 'Dataset loading' %}\n      <fieldset>\n        <legend>{{ group.title }}</legend>\n        {% for a in group.args %}\n          {{ render_cmd_arg(a) }}\n        {% endfor %}\n      </fieldset>\n      {% endif %}\n      {% endfor %}\n    </div>\n  </div>\n\n  <div id=\"panel-train_nn\" class=\"cmd-panel\" data-cmd=\"train_nn\">\n    <div class=\"cmd-builder-top-row\">\n      <fieldset class=\"cmd-builder-required-fieldset\">\n        <legend>Required</legend>\n        <label class=\"cryo-select-line\" for=\"nn_particles\"{{ title_attr(command_builder_required_field_titles.get('nn_particles')) }}>Particles</label>\n        <input type=\"text\" id=\"nn_particles\" value=\"{{ default_particles|e }}\" autocomplete=\"off\"{{ title_attr(command_builder_required_field_titles.get('nn_particles')) }}/>\n        <label class=\"cryo-select-line\" for=\"nn_out\"{{ title_attr(command_builder_required_field_titles.get('nn_out')) }}>Output directory (<code>-o</code>)</label>\n        <input type=\"text\" id=\"nn_out\" value=\"{{ default_outdir_train|e }}\" autocomplete=\"off\"{{ title_attr(command_builder_required_field_titles.get('nn_out')) }}/>\n        <label class=\"cryo-select-line\" for=\"nn_poses\"{{ title_attr(command_builder_required_field_titles.get('nn_poses')) }}><code>--poses</code></label>\n        <input type=\"text\" id=\"nn_poses\" value=\"{{ default_poses|e }}\" autocomplete=\"off\"{{ title_attr(command_builder_required_field_titles.get('nn_poses')) }}/>\n        <label class=\"cryo-select-line\" for=\"nn_ctf\"{{ ctf_row_title('nn_ctf') }}><code>--ctf</code></label>\n        <input type=\"text\" id=\"nn_ctf\" value=\"{{ default_ctf|e }}\" placeholder=\"path to CTF .pkl\" autocomplete=\"off\"{{ ctf_row_title('nn_ctf') }}/>\n      </fieldset>\n      {{ render_dataset_fieldset('train_nn', 'nn_datadir') }}\n    </div>\n    <div class=\"cmd-builder-rest-grid\">\n      {% for group in command_builder_schema['train_nn'] %}\n      {% if group.title != 'Dataset loading' %}\n      <fieldset>\n        <legend>{{ group.title }}</legend>\n        {% for a in group.args %}\n          {{ render_cmd_arg(a) }}\n        {% endfor %}\n      </fieldset>\n      {% endif %}\n      {% endfor %}\n    </div>\n  </div>\n\n  <div id=\"panel-train_dec\" class=\"cmd-panel\" data-cmd=\"train_dec\">\n    <div class=\"cmd-builder-top-row\">\n      <fieldset class=\"cmd-builder-required-fieldset\">\n        <legend>Required</legend>\n        <label class=\"cryo-select-line\" for=\"dec_particles\"{{ title_attr(command_builder_required_field_titles.get('dec_particles')) }}>Particles</label>\n        <input type=\"text\" id=\"dec_particles\" value=\"{{ default_particles|e }}\" autocomplete=\"off\"{{ title_attr(command_builder_required_field_titles.get('dec_particles')) }}/>\n        <label class=\"cryo-select-line\" for=\"dec_out\"{{ title_attr(command_builder_required_field_titles.get('dec_out')) }}>Output directory (<code>-o</code>)</label>\n        <input type=\"text\" id=\"dec_out\" value=\"{{ default_outdir_train|e }}\" autocomplete=\"off\"{{ title_attr(command_builder_required_field_titles.get('dec_out')) }}/>\n        <label class=\"cryo-select-line\" for=\"dec_poses\"{{ title_attr(command_builder_required_field_titles.get('dec_poses')) }}><code>--poses</code></label>\n        <input type=\"text\" id=\"dec_poses\" value=\"{{ default_poses|e }}\" autocomplete=\"off\"{{ title_attr(command_builder_required_field_titles.get('dec_poses')) }}/>\n        <label class=\"cryo-select-line\" for=\"dec_zdim\"{{ title_attr(command_builder_required_field_titles.get('dec_zdim')) }}><code>--zdim</code></label>\n        <input type=\"number\" id=\"dec_zdim\" min=\"1\" step=\"1\" value=\"{{ default_zdim }}\"{{ title_attr(command_builder_required_field_titles.get('dec_zdim')) }}/>\n        <label class=\"cryo-select-line\" for=\"dec_ctf\"{{ ctf_row_title('dec_ctf') }}><code>--ctf</code></label>\n        <input type=\"text\" id=\"dec_ctf\" value=\"{{ default_ctf|e }}\" placeholder=\"path to CTF .pkl\" autocomplete=\"off\"{{ ctf_row_title('dec_ctf') }}/>\n      </fieldset>\n      {{ render_dataset_fieldset('train_dec', 'dec_datadir') }}\n    </div>\n    <div class=\"cmd-builder-rest-grid\">\n      {% for group in command_builder_schema['train_dec'] %}\n      {% if group.title != 'Dataset loading' %}\n      <fieldset>\n        <legend>{{ group.title }}</legend>\n        {% for a in group.args %}\n          {{ render_cmd_arg(a) }}\n        {% endfor %}\n      </fieldset>\n      {% endif %}\n      {% endfor %}\n    </div>\n  </div>\n</form>\n</div>\n\n<div class=\"cmd-builder-cmd-dock\">\n  <div class=\"cmd-output card\">\n    <div class=\"cmd-output-grid\">\n      <div class=\"cmd-output-main\">\n        <strong class=\"cmd-output-heading\">Command</strong>\n        <pre id=\"cmd-out\">cryodrgn abinit …</pre>\n        <p class=\"hint\">This page does not run training — copy the line into your shell or job script.</p>\n        <p id=\"cmd-copy-status\" class=\"hint cmd-copy-status\"></p>\n      </div>\n      <div class=\"cmd-output-actions\">\n        <button type=\"button\" class=\"btn-copy\" id=\"cmd-copy\">Copy command</button>\n      </div>\n    </div>\n  </div>\n</div>\n</div>\n\n<script>\n(function() {\n  var CMD_SCHEMA = {{ command_builder_schema | tojson }};\n\n  function shquote(s) {\n    if (!s || !String(s).trim()) return \"\";\n    s = String(s).trim();\n    if (/^[-\\w@%+=:,./]+$/.test(s)) return s;\n    return \"'\" + s.replace(/'/g, \"'\\\\''\") + \"'\";\n  }\n\n  function val(id) {\n    var el = document.getElementById(id);\n    return el ? String(el.value || \"\").trim() : \"\";\n  }\n\n  function appendOpt(parts, flag, value) {\n    if (!value) return;\n    parts.push(flag);\n    parts.push(shquote(value));\n  }\n\n  function cliFlag(a) {\n    return a.cli && a.cli.length ? a.cli[0] : \"\";\n  }\n\n  function collectSchemaParts(cmdKey, parts) {\n    var groups = CMD_SCHEMA[cmdKey];\n    if (!groups) return;\n    for (var gi = 0; gi < groups.length; gi++) {\n      var g = groups[gi];\n      for (var ai = 0; ai < g.args.length; ai++) {\n        var a = g.args[ai];\n        var w = a.w;\n        if (w === \"no_amp\") {\n          var ampEl = document.getElementById(a.id);\n          if (ampEl && !ampEl.checked) parts.push(\"--no-amp\");\n          continue;\n        }\n        if (w === \"flag_true\") {\n          var ft = document.getElementById(a.id);\n          if (ft && ft.checked) parts.push(cliFlag(a));\n          continue;\n        }\n        if (w === \"flag_false\") {\n          var ff = document.getElementById(a.id);\n          if (ff && !ff.checked) parts.push(cliFlag(a));\n          continue;\n        }\n        if (w === \"norm2\") {\n          var n0 = val(a.id + \"_a\");\n          var n1 = val(a.id + \"_b\");\n          if (n0 !== \"\" && n1 !== \"\") {\n            parts.push(cliFlag(a));\n            parts.push(shquote(n0));\n            parts.push(shquote(n1));\n          }\n          continue;\n        }\n        if (w === \"text\" || w === \"number\") {\n          var tv = val(a.id);\n          if (tv !== \"\") {\n            parts.push(cliFlag(a));\n            parts.push(shquote(tv));\n          }\n          continue;\n        }\n        if (w === \"select\") {\n          var sel = document.querySelector('input[name=\"' + a.id + '\"]:checked');\n          if (!sel) continue;\n          var sv = String(sel.value || \"\");\n          var defaultChoice = \"\";\n          if (Object.prototype.hasOwnProperty.call(a, \"default\")) {\n            defaultChoice = String(a.default == null ? \"\" : a.default);\n          } else if (a.choices && a.choices.length) {\n            defaultChoice = String(a.choices[0]);\n          }\n          if (sv !== \"\" && sv !== defaultChoice) {\n            parts.push(cliFlag(a));\n            parts.push(shquote(sv));\n          }\n          continue;\n        }\n      }\n    }\n  }\n\n  function buildAbinit() {\n    var parts = [\"cryodrgn\", \"abinit\"];\n    var particles = val(\"ab_particles\");\n    if (particles) parts.push(shquote(particles));\n    appendOpt(parts, \"-o\", val(\"ab_out\"));\n    var zdim = val(\"ab_zdim\");\n    if (zdim !== \"\") {\n      parts.push(\"--zdim\");\n      parts.push(shquote(zdim));\n    }\n    appendOpt(parts, \"--ctf\", val(\"ab_ctf\"));\n    appendOpt(parts, \"--datadir\", val(\"ab_datadir\"));\n    collectSchemaParts(\"abinit\", parts);\n    return parts.join(\" \");\n  }\n\n  function buildTrainVae() {\n    var parts = [\"cryodrgn\", \"train_vae\"];\n    var p = val(\"vae_particles\");\n    if (p) parts.push(shquote(p));\n    appendOpt(parts, \"-o\", val(\"vae_out\"));\n    appendOpt(parts, \"--poses\", val(\"vae_poses\"));\n    var zd = val(\"vae_zdim\");\n    if (zd !== \"\") {\n      parts.push(\"--zdim\");\n      parts.push(shquote(zd));\n    }\n    appendOpt(parts, \"--ctf\", val(\"vae_ctf\"));\n    appendOpt(parts, \"--datadir\", val(\"vae_datadir\"));\n    collectSchemaParts(\"train_vae\", parts);\n    return parts.join(\" \");\n  }\n\n  function buildTrainNn() {\n    var parts = [\"cryodrgn\", \"train_nn\"];\n    var p = val(\"nn_particles\");\n    if (p) parts.push(shquote(p));\n    appendOpt(parts, \"-o\", val(\"nn_out\"));\n    appendOpt(parts, \"--poses\", val(\"nn_poses\"));\n    appendOpt(parts, \"--ctf\", val(\"nn_ctf\"));\n    appendOpt(parts, \"--datadir\", val(\"nn_datadir\"));\n    collectSchemaParts(\"train_nn\", parts);\n    return parts.join(\" \");\n  }\n\n  function buildTrainDec() {\n    var parts = [\"cryodrgn\", \"train_dec\"];\n    var p = val(\"dec_particles\");\n    if (p) parts.push(shquote(p));\n    appendOpt(parts, \"-o\", val(\"dec_out\"));\n    appendOpt(parts, \"--poses\", val(\"dec_poses\"));\n    var zd = val(\"dec_zdim\");\n    if (zd !== \"\") {\n      parts.push(\"--zdim\");\n      parts.push(shquote(zd));\n    }\n    appendOpt(parts, \"--ctf\", val(\"dec_ctf\"));\n    appendOpt(parts, \"--datadir\", val(\"dec_datadir\"));\n    collectSchemaParts(\"train_dec\", parts);\n    return parts.join(\" \");\n  }\n\n  function build() {\n    var t = document.getElementById(\"cmd-type\").value;\n    if (t === \"abinit\") return buildAbinit();\n    if (t === \"train_vae\") return buildTrainVae();\n    if (t === \"train_nn\") return buildTrainNn();\n    if (t === \"train_dec\") return buildTrainDec();\n    return \"\";\n  }\n\n  var out = document.getElementById(\"cmd-out\");\n  var form = document.getElementById(\"cmd-form\");\n  var cmdType = document.getElementById(\"cmd-type\");\n\n  function syncPanels() {\n    var t = cmdType.value;\n    var panels = document.querySelectorAll(\".cmd-panel\");\n    for (var i = 0; i < panels.length; i++) {\n      panels[i].classList.toggle(\"cmd-panel--active\", panels[i].getAttribute(\"data-cmd\") === t);\n    }\n    refresh();\n  }\n\n  function refresh() {\n    out.textContent = build();\n  }\n\n  cmdType.addEventListener(\"change\", syncPanels);\n  form.addEventListener(\"input\", refresh);\n  form.addEventListener(\"change\", refresh);\n\n  document.getElementById(\"cmd-copy\").addEventListener(\"click\", function() {\n    var text = build();\n    var st = document.getElementById(\"cmd-copy-status\");\n    function ok() {\n      st.textContent = \"Copied.\";\n      setTimeout(function() { st.textContent = \"\"; }, 2000);\n    }\n    function fail() {\n      st.textContent = \"Copy failed — select the command manually.\";\n    }\n    if (navigator.clipboard && navigator.clipboard.writeText) {\n      navigator.clipboard.writeText(text).then(ok).catch(fail);\n    } else {\n      fail();\n    }\n  });\n\n  syncPanels();\n})();\n</script>\n{% endblock %}\n"
  },
  {
    "path": "cryodrgn/dashboard/templates/index.html",
    "content": "{% extends \"base.html\" %}\n{% block title %}cryoDRGN dashboard{% endblock %}\n{% block head %}\n<style>\n  main:has(.landing-hub) {\n    max-width: none;\n    margin: 0 auto;\n    padding: 1.25rem 1.5rem 1.5rem;\n    box-sizing: border-box;\n  }\n  .landing-hub {\n    width: 100%;\n    max-width: none;\n    margin: 0 auto;\n    min-height: calc(100vh - 5.5rem);\n    display: flex;\n    flex-direction: column;\n  }\n  .landing-cards {\n    display: grid;\n    grid-template-columns: repeat(4, 1fr);\n    gap: 1rem;\n    flex: 1 1 auto;\n    min-height: 0;\n  }\n  .landing-card {\n    position: relative;\n    background: var(--paper, #fff);\n    border-radius: 6px;\n    padding: 1.15rem 1.35rem 1rem;\n    box-shadow: var(--card-shadow, 0 2px 12px rgba(36, 59, 83, 0.08));\n    border: 1px solid rgba(36, 59, 83, 0.12);\n    display: flex;\n    flex-direction: column;\n    min-width: 0;\n    aspect-ratio: 1 / 1.63;\n    transition:\n      transform 0.26s cubic-bezier(0.22, 1, 0.36, 1),\n      box-shadow 0.26s cubic-bezier(0.22, 1, 0.36, 1),\n      border-color 0.26s ease,\n      background 0.26s ease;\n  }\n  .landing-card:hover {\n    transform: translateY(-8px) scale(1.02);\n    box-shadow:\n      0 6px 12px rgba(36, 59, 83, 0.08),\n      0 22px 48px rgba(36, 59, 83, 0.18),\n      0 0 0 1px rgba(196, 112, 58, 0.4),\n      0 0 40px rgba(196, 112, 58, 0.22);\n    border-color: rgba(196, 112, 58, 0.65);\n    background: linear-gradient(165deg, #fffefb 0%, #fff 55%, #faf8f4 100%);\n  }\n  .landing-card:focus-within {\n    transform: translateY(-5px) scale(1.015);\n    box-shadow:\n      0 4px 10px rgba(36, 59, 83, 0.07),\n      0 16px 36px rgba(36, 59, 83, 0.14),\n      0 0 0 1px rgba(196, 112, 58, 0.35),\n      0 0 28px rgba(196, 112, 58, 0.16);\n    border-color: rgba(196, 112, 58, 0.55);\n    outline: 2px solid var(--accent, #c4703a);\n    outline-offset: 3px;\n  }\n  .landing-card h2.landing-card-title {\n    font-family: var(--font-sans);\n    font-weight: 700;\n    font-size: 1.794rem;\n    line-height: 1.15;\n    margin: 0 0 0.45rem;\n    color: var(--nav-bg, #243b53);\n    flex: 0 0 auto;\n    letter-spacing: 0.01em;\n  }\n  .landing-card-thumb {\n    width: 100%;\n    flex: 1 1 auto;\n    max-height: min(28vh, 220px);\n    min-height: 88px;\n    border-radius: 3px;\n    margin: 0.45rem 0 0.6rem;\n    display: block;\n    object-fit: contain;\n    object-position: center top;\n  }\n  .landing-card p {\n    margin: 0;\n    color: var(--muted, #5c6b7a);\n    font-size: 1.17rem;\n    line-height: 1.4;\n    flex: 0 1 auto;\n  }\n  .landing-card .muted {\n    margin-top: auto;\n    padding-top: 0.75rem;\n    font-size: 1.196rem;\n    line-height: 1.35;\n  }\n  .landing-card--inactive {\n    border-color: rgba(140, 29, 64, 0.45);\n    background: linear-gradient(170deg, #fff8f9 0%, #fff 52%, #fff4f6 100%);\n    box-shadow:\n      0 2px 14px rgba(140, 29, 64, 0.1),\n      inset 0 0 0 1px rgba(140, 29, 64, 0.1);\n  }\n  .landing-card--inactive .landing-card-thumb {\n    filter: saturate(0.45) contrast(0.92) brightness(0.97);\n    opacity: 0.92;\n  }\n  .landing-card--inactive .muted {\n    color: #8c1d40;\n    font-weight: 650;\n  }\n  .landing-card--inactive:hover,\n  .landing-card--inactive:focus,\n  .landing-card--inactive:focus-within {\n    transform: none;\n    box-shadow:\n      0 2px 14px rgba(140, 29, 64, 0.1),\n      inset 0 0 0 1px rgba(140, 29, 64, 0.1);\n    border-color: rgba(140, 29, 64, 0.45);\n    background: linear-gradient(170deg, #fff8f9 0%, #fff 52%, #fff4f6 100%);\n    outline: none;\n  }\n  .landing-inactive-badge {\n    display: inline-flex;\n    align-items: center;\n    justify-content: center;\n    align-self: flex-start;\n    margin-bottom: 0.4rem;\n    padding: 0.14rem 0.5rem;\n    border-radius: 999px;\n    font-size: 0.82rem;\n    line-height: 1.2;\n    font-weight: 700;\n    letter-spacing: 0.02em;\n    color: #fff;\n    background: #8c1d40;\n    box-shadow: 0 1px 6px rgba(140, 29, 64, 0.26);\n  }\n  .landing-row-break {\n    grid-column: 1 / -1;\n    width: 100%;\n    height: 0;\n  }\n  .landing-card-link {\n    text-decoration: none;\n    color: inherit;\n    cursor: pointer;\n  }\n  .landing-card-link:visited {\n    color: inherit;\n  }\n  .landing-card-link:focus-visible {\n    transform: translateY(-5px) scale(1.015);\n    box-shadow:\n      0 4px 10px rgba(36, 59, 83, 0.07),\n      0 16px 36px rgba(36, 59, 83, 0.14),\n      0 0 0 1px rgba(196, 112, 58, 0.35),\n      0 0 28px rgba(196, 112, 58, 0.16);\n    border-color: rgba(196, 112, 58, 0.55);\n    outline: 2px solid var(--accent, #c4703a);\n    outline-offset: 3px;\n  }\n  @media (max-width: 900px) {\n    .landing-cards {\n      grid-template-columns: repeat(2, 1fr);\n    }\n    .landing-card { aspect-ratio: 1 / 1.63; }\n  }\n  @media (max-width: 520px) {\n    .landing-cards {\n      grid-template-columns: 1fr;\n    }\n    .landing-card { aspect-ratio: auto; }\n    .landing-card-thumb {\n      max-height: min(36vh, 240px);\n    }\n  }\n</style>\n{% endblock %}\n{% block content %}\n<div class=\"landing-hub\">\n<div class=\"landing-cards\">\n  {% set explorer_active = can_images and not command_builder_only %}\n  {% set pair_active = not command_builder_only %}\n  {% set latent3d_active = (zdim >= 3) and (not command_builder_only) %}\n  {% set trajectory_active = show_trajectory_creator and not command_builder_only %}\n  {% set any_inactive = (not explorer_active) or (not pair_active) or (not latent3d_active) or (not trajectory_active) %}\n\n  {# Active interfaces first #}\n  {% if explorer_active %}\n  <a class=\"landing-card landing-card-link\" href=\"{{ url_for('explorer') }}\">\n    <h2 class=\"landing-card-title\">Particle explorer</h2>\n    <img class=\"landing-card-thumb\" alt=\"\" src=\"{{ url_for('static', filename='thumb_viewer.png') }}\"/>\n    <p>Plot dataset particles by model outputs such as z-latent-space dimensions or analysis covariates such as UMAP embeddings.<br /><br />\n       Use lasso selection to write <code>--ind</code> <code>.pkl</code> files,\n       and optionally view dataset images or volume reconstructions for each particle.</p>\n  </a>\n  {% endif %}\n  {% if pair_active %}\n  <a class=\"landing-card landing-card-link\" href=\"{{ url_for('pairplot_page') }}\">\n    <h2 class=\"landing-card-title\">Pair-plot generator</h2>\n    <img class=\"landing-card-thumb\" alt=\"\" src=\"{{ url_for('static', filename='thumb_pair.png') }}\"/>\n    <p>Grid of scatters across latent dimensions and embeddings (PCA / UMAP on the diagonal when available).</p>\n  </a>\n  {% endif %}\n  {% if latent3d_active %}\n  <a class=\"landing-card landing-card-link\" href=\"{{ url_for('latent_3d_page') }}\">\n    <h2 class=\"landing-card-title\">3D visualizer</h2>\n    <img class=\"landing-card-thumb\" alt=\"\" src=\"{{ url_for('static', filename='thumb_3d.png') }}\"/>\n    <p>Interactive 3D scatter of three latent axes, with optional color from analysis columns when you have at least three <code>z</code> dimensions.</p>\n  </a>\n  {% endif %}\n  <a class=\"landing-card landing-card-link\" href=\"{{ url_for('command_builder_page') }}\">\n    <h2 class=\"landing-card-title\">Command builder</h2>\n    <img class=\"landing-card-thumb\" alt=\"\" src=\"{{ url_for('static', filename='thumb_command_builder.png') }}\"/>\n    <p style=\"margin-top:0.35rem;\">Compose a <code>cryodrgn</code> command you can copy and paste for tools such as <code>abinit</code> and <code>train_vae</code> — required args plus only the options you fill in.</p>\n  </a>\n  {% if trajectory_active %}\n  <a class=\"landing-card landing-card-link\" href=\"{{ url_for('trajectory_creator_page') }}\">\n    <h2 class=\"landing-card-title\">Trajectory creator</h2>\n    <img class=\"landing-card-thumb\" alt=\"\" src=\"{{ url_for('static', filename='thumb_trajectory.png') }}\"/>\n    <p>Draw a line through the latent scatter to generate volumes along a trajectory — direct interpolation or nearest-neighbor mode — with ChimeraX previews.</p>\n  </a>\n  {% endif %}\n\n  {# Inactive interfaces start on next row #}\n  {% if any_inactive %}\n  <div class=\"landing-row-break\" aria-hidden=\"true\"></div>\n  {% endif %}\n\n  {% if not explorer_active %}\n  <article class=\"landing-card landing-card--inactive\">\n    <span class=\"landing-inactive-badge\">Inactive</span>\n    <h2 class=\"landing-card-title\">Particle explorer</h2>\n    <img class=\"landing-card-thumb\" alt=\"\" src=\"{{ url_for('static', filename='thumb_viewer.png') }}\"/>\n    <p>Plot dataset particles by model outputs such as z-latent-space dimensions or analysis covariates such as UMAP embeddings.<br /><br />\n       Use lasso selection to write <code>--ind</code> <code>.pkl</code> files.\n    {% if command_builder_only %}\n    <p class=\"muted\">Activate this interface by running <code>cryodrgn dashboard &lt;outdir&gt;</code>.</p>\n    {% else %}\n    <p class=\"muted\">Activate this interface by loading an output directory with single-particle image previews.</p>\n    {% endif %}\n  </article>\n  {% endif %}\n  {% if not pair_active %}\n  <article class=\"landing-card landing-card--inactive\">\n    <span class=\"landing-inactive-badge\">Inactive</span>\n    <h2 class=\"landing-card-title\">Pair-plot generator</h2>\n    <img class=\"landing-card-thumb\" alt=\"\" src=\"{{ url_for('static', filename='thumb_pair.png') }}\"/>\n    <p>Grid of scatters across latent dimensions and embeddings (PCA / UMAP on the diagonal when available).</p>\n    <p class=\"muted\">Activate this interface by running <code>cryodrgn dashboard &lt;outdir&gt;</code>.</p>\n  </article>\n  {% endif %}\n  {% if not latent3d_active %}\n  <article class=\"landing-card landing-card--inactive\">\n    <span class=\"landing-inactive-badge\">Inactive</span>\n    <h2 class=\"landing-card-title\">3D visualizer</h2>\n    <img class=\"landing-card-thumb\" alt=\"\" src=\"{{ url_for('static', filename='thumb_3d.png') }}\"/>\n    <p>Interactive 3D scatter of three latent axes, with optional color from analysis columns when you have at least three <code>z</code> dimensions.</p>\n    {% if command_builder_only %}\n    <p class=\"muted\">Activate this interface by running <code>cryodrgn dashboard &lt;outdir&gt;</code>.</p>\n    {% else %}\n    <p class=\"muted\">Activate this interface by loading a run with at least three latent dimensions (current: {{ zdim }}).</p>\n    {% endif %}\n  </article>\n  {% endif %}\n  {% if not trajectory_active %}\n  <article class=\"landing-card landing-card--inactive\">\n    <span class=\"landing-inactive-badge\">Inactive</span>\n    <h2 class=\"landing-card-title\">Trajectory creator</h2>\n    <img class=\"landing-card-thumb\" alt=\"\" src=\"{{ url_for('static', filename='thumb_trajectory.png') }}\"/>\n    <p>Draw a line through the latent scatter to generate volumes along a trajectory — direct interpolation or nearest-neighbor mode — with ChimeraX previews.</p>\n    {% if command_builder_only %}\n    <p class=\"muted\">Activate this interface by running <code>cryodrgn dashboard &lt;outdir&gt;</code>.</p>\n    {% else %}\n    <p class=\"muted\">Activate this interface by using a CUDA-enabled machine and loading a run with model weights for the selected epoch.</p>\n    {% endif %}\n  </article>\n  {% endif %}\n</div>\n</div>\n{% endblock %}\n"
  },
  {
    "path": "cryodrgn/dashboard/templates/latent_3d.html",
    "content": "{% extends \"base.html\" %}\n{% block title %}3-D Latent Space Visualizer · cryoDRGN{% endblock %}\n{% block nav_page_title %}<span class=\"nav-title-sep\" aria-hidden=\"true\">·</span><span class=\"nav-page-title\">3D visualizer</span>{% endblock %}\n{% block head %}\n<style>\n  .cryo-dash-page--latent3d .latent3d-figure-legend {\n    align-self: stretch;\n    position: static;\n    display: flex;\n    flex-direction: column;\n    min-height: 0;\n    flex: 0 0 min(260px, 30vw);\n    max-width: 320px;\n    min-width: 200px;\n  }\n  .latent3d-figure-legend__intro {\n    flex: 0 0 auto;\n  }\n  .latent3d-legend-items {\n    flex: 1 1 auto;\n    min-height: 0;\n    display: flex;\n    flex-direction: column;\n    margin-top: 0.65rem;\n    overflow: hidden;\n  }\n  .latent3d-legend-items.latent3d-legend-items--inactive {\n    flex: 0 0 auto;\n    margin-top: 0.35rem;\n    min-height: 0;\n    overflow: visible;\n  }\n  .latent3d-legend-title {\n    font-size: 1.05rem;\n    font-weight: 700;\n    color: var(--nav-bg, #243b53);\n    margin: 0 0 0.45rem;\n    flex-shrink: 0;\n    line-height: 1.25;\n  }\n  .latent3d-legend-continuous-v {\n    display: flex;\n    flex-direction: column;\n    flex: 1 1 auto;\n    min-height: 0;\n    align-items: stretch;\n  }\n  .latent3d-legend-continuous-v-inner {\n    display: flex;\n    flex-direction: column;\n    align-items: center;\n    flex: 1 1 auto;\n    min-height: 6rem;\n    gap: 0.35rem;\n  }\n  .latent3d-legend-continuous-bar-v {\n    flex: 1 1 auto;\n    width: 0.95rem;\n    min-height: 4rem;\n    border-radius: 4px;\n    /* Fallback; JS sets gradient from selected palette (vertical: low → high bottom → top). */\n    background: linear-gradient(0deg, #440154 0%, #21918c 50%, #fde725 100%);\n    border: 1px solid rgba(36, 59, 83, 0.2);\n    align-self: center;\n  }\n  .latent3d-legend-vlab {\n    font-size: 0.98rem;\n    color: var(--muted, #5c6b7a);\n    font-variant-numeric: tabular-nums;\n    line-height: 1.25;\n    text-align: center;\n    max-width: 100%;\n    font-weight: 600;\n  }\n  /* Two columns so discrete classes use less vertical space beside the 3D view */\n  .latent3d-legend-discrete-v {\n    display: grid;\n    grid-template-columns: repeat(2, minmax(0, 1fr));\n    column-gap: 0.55rem;\n    row-gap: 0.42rem;\n    flex: 1 1 auto;\n    min-height: 0;\n    overflow-y: auto;\n    overflow-x: hidden;\n    padding-right: 0.2rem;\n    align-content: start;\n  }\n  .latent3d-legend-discrete-item {\n    display: flex;\n    align-items: center;\n    gap: 0.45rem;\n    min-width: 0;\n    font-size: 0.98rem;\n    color: var(--nav-bg, #243b53);\n    flex-shrink: 0;\n  }\n  .latent3d-legend-discrete-swatch {\n    width: 0.8rem;\n    height: 0.8rem;\n    border-radius: 999px;\n    border: 1px solid rgba(36, 59, 83, 0.3);\n    flex-shrink: 0;\n  }\n  .latent3d-legend-discrete-label {\n    overflow: hidden;\n    text-overflow: ellipsis;\n    white-space: nowrap;\n    min-width: 0;\n    font-weight: 500;\n    line-height: 1.2;\n  }\n  #latent3d-palette-radios.latent3d-palette-radios--suppressed {\n    display: none;\n  }\n  @media (max-width: 900px) {\n    .cryo-dash-page--latent3d .latent3d-figure-legend {\n      flex: none;\n      width: 100%;\n      max-width: none;\n      min-width: 0;\n    }\n    .cryo-dash-page--latent3d .latent3d-legend-items {\n      max-height: min(45vh, 22rem);\n    }\n  }\n  .cryo-palette-radios {\n    margin: 0.5rem 0 0;\n    padding: 0.4rem 0.55rem;\n    border: 1px solid rgba(36, 59, 83, 0.15);\n    border-radius: 4px;\n    background: rgba(250, 248, 244, 0.75);\n    max-width: 100%;\n    box-sizing: border-box;\n  }\n  .cryo-palette-radios legend {\n    font-size: 0.78rem;\n    font-weight: 600;\n    color: var(--nav-bg, #243b53);\n    padding: 0 0.2rem;\n  }\n  .cryo-palette-radios__row {\n    display: flex;\n    flex-wrap: wrap;\n    gap: 0.25rem 0.85rem;\n    align-items: center;\n  }\n  .cryo-palette-radios label {\n    font-size: 0.78rem;\n    color: var(--nav-bg, #243b53);\n    display: inline-flex;\n    align-items: center;\n    gap: 0.25rem;\n    cursor: pointer;\n    margin: 0;\n    font-weight: 500;\n  }\n</style>\n{% endblock %}\n{% block content %}\n<div class=\"cryo-dash-page cryo-dash-page--latent3d\">\n<div class=\"cryo-dash-row\">\n  <div class=\"cryo-dash-side\">\n    <div class=\"cryo-dash-top\">\n      <a href=\"/\">← Back</a>\n    </div>\n    <p class=\"cryo-dash-lead\">Each point is a particle in the space of three latent coordinates you choose. Optional color encodes another quantity from the analysis table.</p>\n    <div class=\"card cryo-dash-controls\" id=\"latent3d-controls-card\">\n      <fieldset>\n        <legend>Latent axes</legend>\n        <p class=\"cryo-dash-legend-note\" style=\"margin:0 0 0.35rem;\">Pick three <strong>different</strong> coordinates (z0, z1, …). The plot uses WebGL — &ldquo;Rendering…&rdquo; appears in the plot area while data loads.</p>\n        <label class=\"cryo-select-line\" for=\"sx\">First axis</label>\n        <select id=\"sx\"></select>\n        <label class=\"cryo-select-line\" for=\"sy\">Second axis</label>\n        <select id=\"sy\"></select>\n        <label class=\"cryo-select-line\" for=\"sz\">Third axis</label>\n        <select id=\"sz\"></select>\n      </fieldset>\n      <fieldset>\n        <legend>Color scale</legend>\n        <p class=\"cryo-dash-legend-note\" style=\"margin:0 0 0.35rem;\">Optional point color from the analysis table (same idea as the 2D scatter view).</p>\n        <label class=\"cryo-select-line\" for=\"sc\">Color by</label>\n        <select id=\"sc\"><option value=\"none\">None</option></select>\n      </fieldset>\n      <p id=\"z3-axis-status\" class=\"status\"></p>\n    </div>\n  </div>\n  <div class=\"cryo-dash-main\">\n    <div class=\"cryo-dash-main-split\">\n      <div class=\"cryo-dash-viewport--plotly\">\n        <div class=\"cryo-plotly-stack\" id=\"latent3d-plot-stack\">\n          <div id=\"latent3d\" class=\"cryo-plotly-graph-host\"></div>\n          <div id=\"latent3d-rendering-overlay\" class=\"cryo-plot-rendering-overlay cryo-plot-rendering-overlay--show\" aria-hidden=\"false\">\n            <div class=\"cryo-plot-rendering-overlay__inner\">\n              <span class=\"cryo-plot-rendering-overlay__label\">Rendering…</span>\n              <div class=\"cryo-plot-rendering-overlay__track\" role=\"progressbar\" aria-valuetext=\"Loading plot\">\n                <div class=\"cryo-plot-rendering-overlay__indeterminate\"></div>\n              </div>\n            </div>\n          </div>\n        </div>\n        <fieldset id=\"latent3d-palette-radios\" class=\"cryo-palette-radios latent3d-palette-radios--suppressed\" aria-label=\"Continuous color palette\">\n          <legend>Palette (continuous color)</legend>\n          <div class=\"cryo-palette-radios__row\">\n            <label><input type=\"radio\" name=\"latent3d_palette\" value=\"Viridis\" checked/> Viridis</label>\n            <label><input type=\"radio\" name=\"latent3d_palette\" value=\"Plasma\"/> Plasma</label>\n            <label><input type=\"radio\" name=\"latent3d_palette\" value=\"Inferno\"/> Inferno</label>\n            <label><input type=\"radio\" name=\"latent3d_palette\" value=\"Magma\"/> Magma</label>\n            <label><input type=\"radio\" name=\"latent3d_palette\" value=\"Cividis\"/> Cividis</label>\n            <label><input type=\"radio\" name=\"latent3d_palette\" value=\"Turbo\"/> Turbo</label>\n          </div>\n        </fieldset>\n      </div>\n      <aside class=\"cryo-dash-figure-legend latent3d-figure-legend\" aria-label=\"3-D latent space view legend\">\n        <div class=\"latent3d-figure-legend__intro\">\n          <strong>Interpreting the view</strong>\n          <p class=\"cryo-dash-legend-note\">Drag to rotate, scroll to zoom, toolbar for reset and camera. Points are particles in latent space; color follows your choice above (or a single color if none).</p>\n        </div>\n        <div id=\"latent3d-color-legend\" class=\"latent3d-legend-items latent3d-legend-items--inactive\"></div>\n      </aside>\n    </div>\n  </div>\n</div>\n</div>\n\n<script>\n(function() {\n  var zcols = {{ z_cols | tojson }};\n  var cols = {{ numeric_cols | tojson }};\n  var covariateDisplayMap = {{ covariate_display_map | tojson }};\n  var dx = {{ default_x | tojson }};\n  var dy = {{ default_y | tojson }};\n  var dz = {{ default_z | tojson }};\n\n  function fillZSelect(sel, val) {\n    sel.innerHTML = \"\";\n    zcols.forEach(function(c) {\n      var o = document.createElement(\"option\");\n      o.value = c;\n      o.textContent = c;\n      sel.appendChild(o);\n    });\n    if (zcols.indexOf(val) >= 0) {\n      sel.value = val;\n    } else {\n      sel.value = zcols[0];\n    }\n  }\n\n  function fillColorSelect(sel) {\n    sel.innerHTML = \"\";\n    var none = document.createElement(\"option\");\n    none.value = \"none\";\n    none.textContent = \"None\";\n    sel.appendChild(none);\n    cols.forEach(function(c) {\n      var o = document.createElement(\"option\");\n      o.value = c;\n      o.textContent = covariateDisplayMap[c] || c;\n      sel.appendChild(o);\n    });\n  }\n\n  var sx = document.getElementById(\"sx\");\n  var sy = document.getElementById(\"sy\");\n  var sz = document.getElementById(\"sz\");\n  var sc = document.getElementById(\"sc\");\n  fillZSelect(sx, dx);\n  fillZSelect(sy, dy);\n  fillZSelect(sz, dz);\n  fillColorSelect(sc);\n\n  var gd = document.getElementById(\"latent3d\");\n  var colorLegend = document.getElementById(\"latent3d-color-legend\");\n  var overlay = document.getElementById(\"latent3d-rendering-overlay\");\n  var paletteFieldset = document.getElementById(\"latent3d-palette-radios\");\n  var controlsCard = document.getElementById(\"latent3d-controls-card\");\n  var controlsSide = controlsCard ? controlsCard.closest(\".cryo-dash-side\") : null;\n  var plotStack = document.getElementById(\"latent3d-plot-stack\");\n\n  function syncControlsAlignment() {\n    if (!controlsCard || !controlsSide || !plotStack) return;\n    var minGapPx = 8;\n    var stackRect = plotStack.getBoundingClientRect();\n    var sideRect = controlsSide.getBoundingClientRect();\n    if (!stackRect || stackRect.height <= 0 || !sideRect) {\n      controlsCard.style.marginTop = \"0px\";\n      return;\n    }\n    var previousMargin = controlsCard.style.marginTop;\n    controlsCard.style.marginTop = \"0px\";\n    var baseTop = controlsCard.offsetTop;\n    var cardHalf = controlsCard.offsetHeight * 0.5;\n    controlsCard.style.marginTop = previousMargin;\n    var plotCenterLocal = (stackRect.top + stackRect.height * 0.5) - sideRect.top;\n    var desiredTop = plotCenterLocal - cardHalf;\n    var px = Math.max(minGapPx, desiredTop - baseTop);\n    controlsCard.style.marginTop = Math.round(px) + \"px\";\n  }\n\n  function latent3dColorByIsDiscrete() {\n    /* Matches ``scatter3d_z_json``: only ``labels`` uses a fixed discrete palette. */\n    return sc.value === \"labels\";\n  }\n\n  function syncLatent3dPaletteFieldset() {\n    if (!paletteFieldset) return;\n    var rendering = !!(overlay && overlay.classList.contains(\"cryo-plot-rendering-overlay--show\"));\n    var hasColor = sc.value && sc.value !== \"none\";\n    var suppress = rendering || !hasColor || latent3dColorByIsDiscrete();\n    paletteFieldset.classList.toggle(\"latent3d-palette-radios--suppressed\", suppress);\n  }\n\n  function setRendering(on) {\n    if (overlay) {\n      overlay.classList.toggle(\"cryo-plot-rendering-overlay--show\", on);\n      overlay.setAttribute(\"aria-hidden\", on ? \"false\" : \"true\");\n    }\n    syncLatent3dPaletteFieldset();\n  }\n\n  function fmtLegendNumber(v) {\n    if (typeof v !== \"number\" || !isFinite(v)) return \"\";\n    var av = Math.abs(v);\n    if (av >= 1000 || (av > 0 && av < 0.01)) return v.toExponential(2);\n    return v.toFixed(3).replace(/\\.?0+$/, \"\");\n  }\n\n  var LATENT_CONTINUOUS_BAR_BG = {\n    Viridis: \"linear-gradient(90deg,#440154 0%,#482878 14%,#3e4989 29%,#31688e 43%,#26828e 57%,#1f9e89 71%,#35b779 82%,#90d743 92%,#fde725 100%)\",\n    Plasma: \"linear-gradient(90deg,#0d0887 0%,#6a00a8 20%,#b12a90 40%,#e16462 60%,#fca636 82%,#f0f921 100%)\",\n    Inferno: \"linear-gradient(90deg,#000004 0%,#420a68 35%,#932667 55%,#dd513a 72%,#fca50a 88%,#fcffa4 100%)\",\n    Magma: \"linear-gradient(90deg,#000004 0%,#3b0f70 30%,#8c2981 50%,#de4968 68%,#fe9f6d 85%,#fcfdbf 100%)\",\n    Cividis: \"linear-gradient(90deg,#00224e 0%,#123570 25%,#575d6d 50%,#8c8c78 72%,#cfe49a 88%,#fdea45 100%)\",\n    Turbo: \"linear-gradient(90deg,#30123b 0%,#1a4ac2 17%,#32b4ec 33%,#7cd250 50%,#f8d940 67%,#fe5626 83%,#d73401 100%)\"\n  };\n  function latent3dContinuousBarBackgroundVertical(paletteName) {\n    var h = LATENT_CONTINUOUS_BAR_BG[paletteName] || LATENT_CONTINUOUS_BAR_BG.Viridis;\n    return h.replace(\"90deg\", \"0deg\");\n  }\n  function selectedLatentPalette() {\n    var r = document.querySelector(\"input[name=\\\"latent3d_palette\\\"]:checked\");\n    var v = r && r.value ? String(r.value) : \"Viridis\";\n    return LATENT_CONTINUOUS_BAR_BG[v] ? v : \"Viridis\";\n  }\n\n  function renderColorLegend(fig, colorKey) {\n    if (!colorLegend) return;\n    if (!colorKey || colorKey === \"none\") {\n      colorLegend.innerHTML = \"\";\n      colorLegend.classList.add(\"latent3d-legend-items--inactive\");\n      return;\n    }\n    var meta = (fig && fig.layout && fig.layout.meta) ? fig.layout.meta : null;\n    var legend = (meta && meta.cdrgn_color_legend) ? meta.cdrgn_color_legend : null;\n    var title = covariateDisplayMap[colorKey] || colorKey;\n    if (!legend || !legend.type) {\n      colorLegend.innerHTML = \"\";\n      colorLegend.classList.add(\"latent3d-legend-items--inactive\");\n      return;\n    }\n    colorLegend.classList.remove(\"latent3d-legend-items--inactive\");\n    if (legend.type === \"discrete\" && Array.isArray(legend.items) && legend.items.length) {\n      var itemsHtml = legend.items.map(function(item) {\n        var label = (item && item.label != null) ? String(item.label) : \"\";\n        var col = (item && item.color) ? String(item.color) : \"#aab4bf\";\n        return (\n          '<div class=\"latent3d-legend-discrete-item\">' +\n          '<span class=\"latent3d-legend-discrete-swatch\" style=\"background:' + col + ';\"></span>' +\n          '<span class=\"latent3d-legend-discrete-label\">' + label + \"</span>\" +\n          \"</div>\"\n        );\n      }).join(\"\");\n      colorLegend.innerHTML =\n        '<p class=\"latent3d-legend-title\">' + title + \"</p>\" +\n        '<div class=\"latent3d-legend-discrete-v\">' + itemsHtml + \"</div>\";\n      return;\n    }\n    if (legend.type === \"continuous\") {\n      var vmin = fmtLegendNumber(Number(legend.min));\n      var vmax = fmtLegendNumber(Number(legend.max));\n      colorLegend.innerHTML =\n        '<div class=\"latent3d-legend-continuous-v\">' +\n        '<p class=\"latent3d-legend-title\">' + title + \"</p>\" +\n        '<div class=\"latent3d-legend-continuous-v-inner\">' +\n        '<span class=\"latent3d-legend-vlab latent3d-legend-vlab--max\">' + vmax + \"</span>\" +\n        '<div class=\"latent3d-legend-continuous-bar-v\"></div>' +\n        '<span class=\"latent3d-legend-vlab latent3d-legend-vlab--min\">' + vmin + \"</span>\" +\n        \"</div></div>\";\n      var bar = colorLegend.querySelector(\".latent3d-legend-continuous-bar-v\");\n      if (bar) {\n        bar.style.background = latent3dContinuousBarBackgroundVertical(selectedLatentPalette());\n      }\n      return;\n    }\n    colorLegend.innerHTML = \"\";\n    colorLegend.classList.add(\"latent3d-legend-items--inactive\");\n  }\n\n  function loadPlot() {\n    var x = sx.value;\n    var y = sy.value;\n    var z = sz.value;\n    var c = sc.value;\n    var st = document.getElementById(\"z3-axis-status\");\n    if (x === y || x === z || y === z) {\n      if (st) st.textContent = \"Choose three different latent axes.\";\n      setRendering(false);\n      return;\n    }\n    if (st) st.textContent = \"\";\n    setRendering(true);\n    var q = \"x=\" + encodeURIComponent(x)\n      + \"&y=\" + encodeURIComponent(y)\n      + \"&z=\" + encodeURIComponent(z)\n      + \"&color=\" + encodeURIComponent(c)\n      + \"&palette=\" + encodeURIComponent(selectedLatentPalette());\n    requestAnimationFrame(function() {\n      requestAnimationFrame(function() {\n        fetch(\"{{ url_for('api_scatter3d_z') }}?\" + q)\n          .then(function(r) {\n            return r.text().then(function(text) {\n              var j;\n              try { j = JSON.parse(text); }\n              catch (e) { throw new Error(\"API did not return JSON\"); }\n              if (!r.ok) throw new Error(j.error || r.statusText);\n              return j;\n            });\n          })\n          .then(function(fig) {\n            renderColorLegend(fig, c);\n            return Plotly.react(gd, fig.data, fig.layout, {responsive: true});\n          })\n          .then(function() {\n            setRendering(false);\n            syncControlsAlignment();\n            requestAnimationFrame(function() {\n              try {\n                Plotly.Plots.resize(gd);\n              } catch (e) {}\n            });\n          })\n          .catch(function(e) {\n            console.error(e);\n            setRendering(false);\n            var st2 = document.getElementById(\"z3-axis-status\");\n            if (st2) st2.textContent = e.message || \"Could not draw plot.\";\n          });\n      });\n    });\n  }\n\n  [sx, sy, sz, sc].forEach(function(s) {\n    s.addEventListener(\"change\", loadPlot);\n  });\n  document.querySelectorAll(\"input[name=\\\"latent3d_palette\\\"]\").forEach(function(inp) {\n    inp.addEventListener(\"change\", loadPlot);\n  });\n  window.addEventListener(\"resize\", function() {\n    syncControlsAlignment();\n    try {\n      Plotly.Plots.resize(gd);\n    } catch (e) {}\n  });\n  if (window.ResizeObserver && plotStack) {\n    var latent3dPlotStackObserver = new ResizeObserver(syncControlsAlignment);\n    latent3dPlotStackObserver.observe(plotStack);\n  }\n  syncLatent3dPaletteFieldset();\n  syncControlsAlignment();\n  loadPlot();\n})();\n</script>\n{% endblock %}\n"
  },
  {
    "path": "cryodrgn/dashboard/templates/no_images.html",
    "content": "{% extends \"base.html\" %}\n{% block title %}Thumbnails unavailable · cryoDRGN{% endblock %}\n{% block nav_page_title %}<span class=\"nav-title-sep\" aria-hidden=\"true\">·</span><span class=\"nav-page-title\">No particle thumbnails</span>{% endblock %}\n{% block content %}\n<div class=\"cryo-dash-page\">\n<div class=\"cryo-dash-top\"><a href=\"/\">← Back</a></div>\n<p class=\"lead\">{{ reason }}</p>\n</div>\n{% endblock %}\n"
  },
  {
    "path": "cryodrgn/dashboard/templates/pair_grid.html",
    "content": "{% extends \"base.html\" %}\n{# 4×4 mini-grids: row i = top→bottom, col j = left→right; matches zᵢ (row) vs zⱼ (col) #}\n{% macro picto_lower() %}\n<svg class=\"pair-picto\" width=\"32\" height=\"32\" viewBox=\"0 0 34 34\" aria-hidden=\"true\" focusable=\"false\" role=\"presentation\">\n  {% set lo = \"#e8ecf1\" %}\n  {% set hi = \"#3d5a80\" %}\n  <rect x=\"1\" y=\"1\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"9\" y=\"1\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"17\" y=\"1\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"25\" y=\"1\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"1\" y=\"9\" width=\"7\" height=\"7\" fill=\"{{ hi }}\"/>\n  <rect x=\"9\" y=\"9\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"17\" y=\"9\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"25\" y=\"9\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"1\" y=\"17\" width=\"7\" height=\"7\" fill=\"{{ hi }}\"/>\n  <rect x=\"9\" y=\"17\" width=\"7\" height=\"7\" fill=\"{{ hi }}\"/>\n  <rect x=\"17\" y=\"17\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"25\" y=\"17\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"1\" y=\"25\" width=\"7\" height=\"7\" fill=\"{{ hi }}\"/>\n  <rect x=\"9\" y=\"25\" width=\"7\" height=\"7\" fill=\"{{ hi }}\"/>\n  <rect x=\"17\" y=\"25\" width=\"7\" height=\"7\" fill=\"{{ hi }}\"/>\n  <rect x=\"25\" y=\"25\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n</svg>\n{% endmacro %}\n{% macro picto_diagonal() %}\n<svg class=\"pair-picto\" width=\"32\" height=\"32\" viewBox=\"0 0 34 34\" aria-hidden=\"true\" focusable=\"false\" role=\"presentation\">\n  {% set lo = \"#e8ecf1\" %}\n  {% set hi = \"#3d5a80\" %}\n  <rect x=\"1\" y=\"1\" width=\"7\" height=\"7\" fill=\"{{ hi }}\"/>\n  <rect x=\"9\" y=\"1\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"17\" y=\"1\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"25\" y=\"1\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"1\" y=\"9\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"9\" y=\"9\" width=\"7\" height=\"7\" fill=\"{{ hi }}\"/>\n  <rect x=\"17\" y=\"9\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"25\" y=\"9\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"1\" y=\"17\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"9\" y=\"17\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"17\" y=\"17\" width=\"7\" height=\"7\" fill=\"{{ hi }}\"/>\n  <rect x=\"25\" y=\"17\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"1\" y=\"25\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"9\" y=\"25\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"17\" y=\"25\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"25\" y=\"25\" width=\"7\" height=\"7\" fill=\"{{ hi }}\"/>\n</svg>\n{% endmacro %}\n{% macro picto_upper() %}\n<svg class=\"pair-picto\" width=\"32\" height=\"32\" viewBox=\"0 0 34 34\" aria-hidden=\"true\" focusable=\"false\" role=\"presentation\">\n  {% set lo = \"#e8ecf1\" %}\n  {% set hi = \"#3d5a80\" %}\n  <rect x=\"1\" y=\"1\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"9\" y=\"1\" width=\"7\" height=\"7\" fill=\"{{ hi }}\"/>\n  <rect x=\"17\" y=\"1\" width=\"7\" height=\"7\" fill=\"{{ hi }}\"/>\n  <rect x=\"25\" y=\"1\" width=\"7\" height=\"7\" fill=\"{{ hi }}\"/>\n  <rect x=\"1\" y=\"9\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"9\" y=\"9\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"17\" y=\"9\" width=\"7\" height=\"7\" fill=\"{{ hi }}\"/>\n  <rect x=\"25\" y=\"9\" width=\"7\" height=\"7\" fill=\"{{ hi }}\"/>\n  <rect x=\"1\" y=\"17\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"9\" y=\"17\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"17\" y=\"17\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"25\" y=\"17\" width=\"7\" height=\"7\" fill=\"{{ hi }}\"/>\n  <rect x=\"1\" y=\"25\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"9\" y=\"25\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"17\" y=\"25\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n  <rect x=\"25\" y=\"25\" width=\"7\" height=\"7\" fill=\"{{ lo }}\"/>\n</svg>\n{% endmacro %}\n{% block title %}Latent pairs · cryoDRGN{% endblock %}\n{% block head %}\n<style>\n  .pairplot-viewport {\n    --pairplot-max-h: min(90vh, calc(100svh - 6.5rem));\n    box-sizing: border-box;\n    width: 100%;\n    max-width: 100%;\n    max-height: var(--pairplot-max-h);\n    display: flex;\n    flex-direction: column;\n    justify-content: flex-start;\n    align-items: center;\n    min-width: 240px;\n    background: var(--cream, #faf8f4);\n    border-radius: 2px;\n  }\n  .pairplot-stack {\n    position: relative;\n    display: inline-block;\n    width: 100%;\n    max-width: 100%;\n    max-height: var(--pairplot-max-h);\n    min-height: min(280px, 42vh);\n    vertical-align: top;\n  }\n  .pairplot-img {\n    position: relative;\n    z-index: 1;\n    max-width: 100%;\n    max-height: var(--pairplot-max-h);\n    width: auto;\n    height: auto;\n    object-fit: scale-down;\n    display: block;\n    margin: 0 auto;\n    opacity: 0;\n    transition: opacity 0.2s ease-out;\n  }\n  .pairplot-img.pairplot-img--ready {\n    opacity: 1;\n  }\n  .cryo-palette-radios {\n    margin: 0.5rem auto 0;\n    padding: 0.4rem 0.55rem;\n    border: 1px solid rgba(36, 59, 83, 0.15);\n    border-radius: 4px;\n    background: rgba(250, 248, 244, 0.75);\n    max-width: 100%;\n    box-sizing: border-box;\n    flex: 0 0 auto;\n  }\n  .cryo-palette-radios legend {\n    font-size: 0.78rem;\n    font-weight: 600;\n    color: var(--nav-bg, #243b53);\n    padding: 0 0.2rem;\n  }\n  .cryo-palette-radios__row {\n    display: flex;\n    flex-wrap: wrap;\n    gap: 0.25rem 0.85rem;\n    align-items: center;\n    justify-content: center;\n  }\n  .cryo-palette-radios label {\n    font-size: 0.78rem;\n    color: var(--nav-bg, #243b53);\n    display: inline-flex;\n    align-items: center;\n    gap: 0.25rem;\n    cursor: pointer;\n    margin: 0;\n    font-weight: 500;\n  }\n  .pairplot-skeleton {\n    position: absolute;\n    left: 0;\n    top: 0;\n    width: 100%;\n    height: 100%;\n    z-index: 2;\n    box-sizing: border-box;\n    background: transparent;\n    pointer-events: none;\n    opacity: 0;\n    visibility: hidden;\n    transition: opacity 0.15s ease-out, visibility 0.15s;\n  }\n  .pairplot-skeleton.pairplot-skeleton--show {\n    opacity: 1;\n    visibility: visible;\n  }\n  .pairplot-skel-cell {\n    position: absolute;\n    box-sizing: border-box;\n    container-type: size;\n    container-name: pair-skel;\n    background: var(--cream, #faf8f4);\n    border: 1px solid rgba(36, 59, 83, 0.22);\n    border-radius: 1px;\n    display: flex;\n    align-items: center;\n    justify-content: center;\n    padding: 2px;\n    min-width: 0;\n    min-height: 0;\n  }\n  .pairplot-skel-cell:not(.pairplot-skel-cell--busy) {\n    background: transparent;\n    border-color: transparent;\n  }\n  .pairplot-skel-inner {\n    display: flex;\n    flex-direction: column;\n    align-items: center;\n    gap: clamp(2px, 4cqmin, 7px);\n    width: min(88%, 30rem);\n    max-width: 88%;\n    min-width: 0;\n  }\n  .pairplot-skel-text {\n    line-height: 1.05;\n    color: var(--nav-bg, #243b53);\n    font-weight: 800;\n    white-space: nowrap;\n    max-width: 100%;\n    width: max-content;\n    margin: 0 auto;\n    overflow: hidden;\n    text-overflow: clip;\n    font-size: clamp(0.8rem, 11cqmin, 2.85rem);\n  }\n  .pairplot-skel-track {\n    width: min(78%, 10rem);\n    max-width: 100%;\n    height: clamp(2px, 2.8cqmin, 5px);\n    border-radius: 999px;\n    background: rgba(36, 59, 83, 0.14);\n    overflow: hidden;\n    position: relative;\n  }\n  .pairplot-skel-indeterminate {\n    position: absolute;\n    top: 0;\n    height: 100%;\n    width: 38%;\n    border-radius: 999px;\n    background: var(--accent, #c4703a);\n    opacity: 0.95;\n    animation: cryo-dash-render-bar 1.15s ease-in-out infinite alternate;\n  }\n  @supports not (container-type: size) {\n    .pairplot-skel-text {\n      max-width: 70%;\n      font-size: clamp(0.75rem, 2.8vw, 1.85rem);\n    }\n    .pairplot-skel-track {\n      width: min(72%, 9rem);\n      height: clamp(2px, 0.6vw, 4px);\n    }\n  }\n  .pairplot-skel-cell:not(.pairplot-skel-cell--busy) .pairplot-skel-inner {\n    display: none;\n  }\n  @media (prefers-reduced-motion: reduce) {\n    .pairplot-skel-indeterminate {\n      animation: none;\n      left: 0;\n      transform: none;\n      width: 100%;\n      opacity: 0.35;\n    }\n  }\n  @media (max-width: 900px) {\n    .cryo-dash-page .pairplot-viewport {\n      --pairplot-max-h: min(82vh, calc(100svh - 9.5rem));\n    }\n  }\n  #pair-controls-card legend {\n    font-size: calc(0.82rem * 1.35 * 0.9);\n    line-height: 1.28;\n  }\n  .cryo-dash-controls .legend-row .pair-picto {\n    flex-shrink: 0;\n    border-radius: 2px;\n    box-shadow: 0 0 0 1px rgba(36, 59, 83, 0.12);\n    display: block;\n  }\n  #pair-controls-card label.radio-line {\n    display: flex;\n    align-items: center;\n    gap: 0.4rem;\n    margin: 0.22rem 0;\n    font-weight: 400;\n    font-size: calc(0.86rem * 1.2);\n    cursor: pointer;\n  }\n  .cryo-dash-controls .color-grid {\n    display: flex;\n    flex-direction: column;\n    gap: 0.1rem;\n    max-height: 13rem;\n    overflow-y: auto;\n    margin-top: 0.15rem;\n  }\n  #pair-controls-card .color-grid label.radio-line {\n    margin: 0;\n  }\n  .cryo-dash-controls .btn-row {\n    width: 100%;\n  }\n  .cryo-dash-controls .btn-row .btn {\n    width: 100%;\n    box-sizing: border-box;\n    display: block;\n    text-align: center;\n  }\n</style>\n{% endblock %}\n{% block nav_page_title %}<span class=\"nav-title-sep\" aria-hidden=\"true\">·</span><span class=\"nav-page-title\">Pair-plot generator</span>{% endblock %}\n{% block content %}\n<div class=\"cryo-dash-page\">\n<div class=\"cryo-dash-row\">\n  <div class=\"cryo-dash-side\">\n    <div class=\"cryo-dash-top\">\n      <a href=\"/\">← Back</a>\n    </div>\n    <p class=\"cryo-dash-lead\">Each panel compares two latent coordinates. The diagonal shows a 2D embedding; one triangle colors particles by a covariate; the other shows a light scatter or density pattern.</p>\n    <div class=\"card cryo-dash-controls\" id=\"pair-controls-card\">\n      <fieldset>\n        <legend>\n          <span class=\"legend-row\">{{ picto_lower() }}<span>Covariate coloring<br>(below diagonal)</span></span>\n        </legend>\n        <div class=\"color-grid\">\n          {% for c in color_choices %}\n          <label class=\"radio-line\">\n            <input type=\"radio\" name=\"color_cov\" value=\"{{ c }}\" {% if c == default_color %}checked{% endif %}/>\n            <span>{{ covariate_display_map.get(c, c) }}</span>\n          </label>\n          {% endfor %}\n        </div>\n      </fieldset>\n      <fieldset>\n        <legend>\n          <span class=\"legend-row\">{{ picto_diagonal() }}<span>Embedding method<br>(on the diagonal)</span></span>\n        </legend>\n        <label class=\"radio-line\">\n          <input type=\"radio\" name=\"diag_emb\" value=\"umap\" {% if has_umap %}checked{% endif %} {% if not has_umap %}disabled{% endif %}/>\n          <span>UMAP{% if not has_umap %} <span class=\"muted\">(n/a)</span>{% endif %}</span>\n        </label>\n        <label class=\"radio-line\">\n          <input type=\"radio\" name=\"diag_emb\" value=\"pc\" {% if not has_umap %}checked{% endif %}/>\n          <span>PCA</span>\n        </label>\n      </fieldset>\n      <fieldset>\n        <legend>\n          <span class=\"legend-row\">{{ picto_upper() }}<span>Plotting method<br>(above diagonal)</span></span>\n        </legend>\n        <label class=\"radio-line\">\n          <input type=\"radio\" name=\"upper_style\" value=\"scatter\" checked/>\n          <span>Scatter</span>\n        </label>\n        <label class=\"radio-line\">\n          <input type=\"radio\" name=\"upper_style\" value=\"hex\"/>\n          <span>Hex density</span>\n        </label>\n      </fieldset>\n      <p class=\"btn-row\">\n        <button type=\"button\" class=\"btn\" id=\"save-pairplot-png\">Save to PNG</button>\n      </p>\n      <p id=\"pair-status\" class=\"status\"></p>\n    </div>\n  </div>\n  <div class=\"cryo-dash-main\">\n    <div class=\"pairplot-viewport\" id=\"pairplot-viewport\" aria-busy=\"true\">\n      <div class=\"pairplot-stack\" id=\"pairplot-stack\">\n        <img id=\"pairplot\" class=\"pairplot-img\" alt=\"Latent pair grid\"/>\n        <div\n          class=\"pairplot-skeleton pairplot-skeleton--show\"\n          id=\"pairplot-skeleton\"\n          aria-hidden=\"true\"\n        >\n          {% for i in range(zdim) %}\n          {% for j in range(zdim) %}\n          <div class=\"pairplot-skel-cell\" data-row=\"{{ i }}\" data-col=\"{{ j }}\" data-idx=\"{{ i * zdim + j }}\">\n            <div class=\"pairplot-skel-inner\" aria-hidden=\"true\">\n              <span class=\"pairplot-skel-text\">Rendering…</span>\n              <div class=\"pairplot-skel-track\">\n                <div class=\"pairplot-skel-indeterminate\"></div>\n              </div>\n            </div>\n          </div>\n          {% endfor %}\n          {% endfor %}\n        </div>\n        <div id=\"pairplot-rendering-overlay\" class=\"cryo-plot-rendering-overlay cryo-plot-rendering-overlay--show\" aria-hidden=\"false\">\n          <div class=\"cryo-plot-rendering-overlay__inner\">\n            <span class=\"cryo-plot-rendering-overlay__label\">Rendering…</span>\n            <div class=\"cryo-plot-rendering-overlay__track\" role=\"progressbar\" aria-valuetext=\"Loading plot\">\n              <div class=\"cryo-plot-rendering-overlay__indeterminate\"></div>\n            </div>\n          </div>\n        </div>\n      </div>\n      <fieldset id=\"pairplot-palette-radios\" class=\"cryo-palette-radios cryo-palette-radios--hidden-during-plot-render\" aria-label=\"Continuous color palette\">\n        <legend>Palette (continuous color)</legend>\n        <div class=\"cryo-palette-radios__row\">\n          <label><input type=\"radio\" name=\"pairplot_palette\" value=\"Viridis\" checked/> Viridis</label>\n          <label><input type=\"radio\" name=\"pairplot_palette\" value=\"Plasma\"/> Plasma</label>\n          <label><input type=\"radio\" name=\"pairplot_palette\" value=\"Inferno\"/> Inferno</label>\n          <label><input type=\"radio\" name=\"pairplot_palette\" value=\"Magma\"/> Magma</label>\n          <label><input type=\"radio\" name=\"pairplot_palette\" value=\"Cividis\"/> Cividis</label>\n          <label><input type=\"radio\" name=\"pairplot_palette\" value=\"Turbo\"/> Turbo</label>\n        </div>\n      </fieldset>\n    </div>\n  </div>\n</div>\n\n<script>\n(function() {\n  var el = document.getElementById(\"pairplot\");\n  var status = document.getElementById(\"pair-status\");\n  var viewport = document.getElementById(\"pairplot-viewport\");\n  var stack = document.getElementById(\"pairplot-stack\");\n  var skel = document.getElementById(\"pairplot-skeleton\");\n  var renderOverlay = document.getElementById(\"pairplot-rendering-overlay\");\n  var paletteFieldset = document.getElementById(\"pairplot-palette-radios\");\n  var controlsCard = document.getElementById(\"pair-controls-card\");\n  var controlsSide = controlsCard ? controlsCard.closest(\".cryo-dash-side\") : null;\n  var hasUmap = {{ has_umap | tojson }};\n  var zdim = {{ zdim | int }};\n  var pairplotObjectUrl = null;\n  var lastPayload = null;\n  var placeholderCells = {{ skeleton_placeholder_cells | tojson }};\n  var activeCellLayout = placeholderCells;\n  var saveDefaultName = {{ pairplot_save_default_name | tojson }};\n  var saveDefaultDir = {{ pairplot_save_default_dir | tojson }};\n  var saveBtn = document.getElementById(\"save-pairplot-png\");\n\n  function checkedVal(name) {\n    var r = document.querySelector(\"input[name=\\\"\" + name + \"\\\"]:checked\");\n    return r ? r.value : null;\n  }\n\n  function currentPayload() {\n    return {\n      color_col: checkedVal(\"color_cov\"),\n      diagonal_emb: checkedVal(\"diag_emb\") || (hasUmap ? \"umap\" : \"pc\"),\n      upper_style: checkedVal(\"upper_style\") || \"scatter\",\n      palette: checkedVal(\"pairplot_palette\") || \"Viridis\"\n    };\n  }\n\n  function applyCellLayout(cells) {\n    if (!cells || !cells.length) {\n      return;\n    }\n    cells.forEach(function(c, idx) {\n      var cell = skel.querySelector(\"[data-idx=\\\"\" + idx + \"\\\"]\");\n      if (!cell) {\n        return;\n      }\n      var x0 = c.x0;\n      var x1 = c.x1;\n      var y0 = c.y0;\n      var y1 = c.y1;\n      cell.style.left = (x0 * 100) + \"%\";\n      cell.style.width = ((x1 - x0) * 100) + \"%\";\n      cell.style.top = ((1 - y1) * 100) + \"%\";\n      cell.style.height = ((y1 - y0) * 100) + \"%\";\n    });\n  }\n\n  function gridVerticalInsetsFromCells(cells) {\n    if (!cells || !cells.length) {\n      return { top: 0, bottom: 0 };\n    }\n    var minTop = 1;\n    var minBottom = 1;\n    cells.forEach(function(c) {\n      var topInset = 1 - c.y1;\n      var bottomInset = c.y0;\n      if (topInset < minTop) {\n        minTop = topInset;\n      }\n      if (bottomInset < minBottom) {\n        minBottom = bottomInset;\n      }\n    });\n    if (!isFinite(minTop) || !isFinite(minBottom)) {\n      return { top: 0, bottom: 0 };\n    }\n    return {\n      top: Math.max(0, Math.min(1, minTop)),\n      bottom: Math.max(0, Math.min(1, minBottom))\n    };\n  }\n\n  function syncSkeletonBounds() {\n    if (!stack || !skel || !el) {\n      return;\n    }\n    var stackRect = stack.getBoundingClientRect();\n    if (!stackRect.width || !stackRect.height) {\n      return;\n    }\n    var imgRect = el.getBoundingClientRect();\n    var useImgRect = imgRect.width > 0 && imgRect.height > 0;\n    var left = 0;\n    var top = 0;\n    var width = stackRect.width;\n    var height = stackRect.height;\n    if (useImgRect) {\n      left = imgRect.left - stackRect.left;\n      top = imgRect.top - stackRect.top;\n      width = imgRect.width;\n      height = imgRect.height;\n    }\n    skel.style.left = left + \"px\";\n    skel.style.top = top + \"px\";\n    skel.style.width = width + \"px\";\n    skel.style.height = height + \"px\";\n  }\n\n  function syncControlsAlignment(cells) {\n    if (!controlsCard || !controlsSide || !el) {\n      return;\n    }\n    var minGapPx = 8;\n    var insets = gridVerticalInsetsFromCells(cells || placeholderCells);\n    var imgRect = el.getBoundingClientRect();\n    var sideRect = controlsSide.getBoundingClientRect();\n    if (!imgRect || imgRect.height <= 0 || !sideRect) {\n      controlsCard.style.marginTop = \"0px\";\n      return;\n    }\n    var previousMargin = controlsCard.style.marginTop;\n    controlsCard.style.marginTop = \"0px\";\n    var baseTop = controlsCard.offsetTop;\n    var cardHalf = controlsCard.offsetHeight * 0.5;\n    controlsCard.style.marginTop = previousMargin;\n    var plotCenterGlobal = imgRect.top + imgRect.height * (insets.top + (1 - insets.top - insets.bottom) * 0.5);\n    var plotCenterLocal = plotCenterGlobal - sideRect.top;\n    var desiredTop = plotCenterLocal - cardHalf;\n    var px = Math.max(minGapPx, desiredTop - baseTop);\n    controlsCard.style.marginTop = Math.round(px) + \"px\";\n  }\n\n  function dirtyIndices(prev, cur) {\n    if (!prev) {\n      var all = [];\n      for (var t = 0; t < zdim * zdim; t++) {\n        all.push(t);\n      }\n      return all;\n    }\n    var palPrev = prev.palette || \"Viridis\";\n    var palCur = cur.palette || \"Viridis\";\n    if (\n      prev.color_col === cur.color_col\n      && prev.diagonal_emb === cur.diagonal_emb\n      && prev.upper_style === cur.upper_style\n      && palPrev === palCur\n    ) {\n      return [];\n    }\n    if (palPrev !== palCur) {\n      var allPal = [];\n      for (var tp = 0; tp < zdim * zdim; tp++) {\n        allPal.push(tp);\n      }\n      return allPal;\n    }\n    var s = new Set();\n    if (prev.color_col !== cur.color_col) {\n      for (var i = 0; i < zdim; i++) {\n        for (var j = 0; j < zdim; j++) {\n          if (i > j) {\n            s.add(i * zdim + j);\n          }\n        }\n      }\n    }\n    if (prev.diagonal_emb !== cur.diagonal_emb) {\n      for (var k = 0; k < zdim; k++) {\n        s.add(k * zdim + k);\n      }\n    }\n    if (prev.upper_style !== cur.upper_style) {\n      for (var ii = 0; ii < zdim; ii++) {\n        for (var jj = 0; jj < zdim; jj++) {\n          if (ii < jj) {\n            s.add(ii * zdim + jj);\n          }\n        }\n      }\n    }\n    return Array.from(s);\n  }\n\n  function applyBusy(indices) {\n    var busy = new Set(indices);\n    skel.querySelectorAll(\".pairplot-skel-cell\").forEach(function(cell) {\n      var idx = parseInt(cell.getAttribute(\"data-idx\"), 10);\n      var on = busy.has(idx);\n      cell.classList.toggle(\"pairplot-skel-cell--busy\", on);\n    });\n  }\n\n  function setPairLoading(on, opts) {\n    opts = opts || {};\n    var keepImageVisible = !!opts.keepImageVisible;\n    viewport.setAttribute(\"aria-busy\", on ? \"true\" : \"false\");\n    skel.classList.toggle(\"pairplot-skeleton--show\", on);\n    if (renderOverlay) {\n      var showFull = on && !keepImageVisible;\n      renderOverlay.classList.toggle(\"cryo-plot-rendering-overlay--show\", showFull);\n      renderOverlay.setAttribute(\"aria-hidden\", showFull ? \"false\" : \"true\");\n    }\n    if (on) {\n      if (!keepImageVisible) {\n        el.classList.remove(\"pairplot-img--ready\");\n      }\n    } else {\n      el.classList.add(\"pairplot-img--ready\");\n    }\n    if (paletteFieldset) {\n      paletteFieldset.classList.toggle(\"cryo-palette-radios--hidden-during-plot-render\", on);\n    }\n  }\n\n  applyCellLayout(placeholderCells);\n  syncSkeletonBounds();\n  syncControlsAlignment(placeholderCells);\n\n  function draw() {\n    var colorCol = checkedVal(\"color_cov\");\n    if (!colorCol) {\n      status.textContent = \"Pick a color covariate.\";\n      setPairLoading(false);\n      return;\n    }\n    var payload = currentPayload();\n    status.textContent = \"\";\n    var dirty = dirtyIndices(lastPayload, payload);\n    if (dirty.length === 0) {\n      return;\n    }\n    var allBusy = dirty.length >= zdim * zdim;\n    var hasRenderableImg = !!(pairplotObjectUrl && el.complete && el.naturalWidth > 0);\n    var showPerTileBusy = hasRenderableImg && !allBusy;\n    applyBusy(showPerTileBusy ? dirty : []);\n    setPairLoading(true, { keepImageVisible: hasRenderableImg && !allBusy });\n    syncSkeletonBounds();\n    syncControlsAlignment(activeCellLayout);\n    var prevUrl = pairplotObjectUrl;\n    requestAnimationFrame(function() {\n      requestAnimationFrame(function() {\n        fetch(\"{{ url_for('api_pairplot') }}\", {\n          method: \"POST\",\n          headers: { \"Content-Type\": \"application/json\" },\n          body: JSON.stringify(payload)\n        })\n          .then(function(r) {\n            return r.text().then(function(text) {\n              var data;\n              try {\n                data = JSON.parse(text);\n              } catch (parseErr) {\n                throw new Error(\n                  r.ok\n                    ? \"Invalid JSON from server.\"\n                    : \"Server error (non-JSON — check terminal / logs).\"\n                );\n              }\n              if (!r.ok) {\n                throw new Error((data && data.error) || r.statusText || \"Request failed\");\n              }\n              if (!data.png_b64 || !data.cells) {\n                throw new Error(\"Invalid pairplot response.\");\n              }\n              return data;\n            });\n          })\n          .then(function(data) {\n            applyCellLayout(data.cells);\n            activeCellLayout = data.cells;\n            syncControlsAlignment(data.cells);\n            var bin = atob(data.png_b64);\n            var bytes = new Uint8Array(bin.length);\n            for (var b = 0; b < bin.length; b++) {\n              bytes[b] = bin.charCodeAt(b);\n            }\n            var blob = new Blob([bytes], { type: \"image/png\" });\n            var nextUrl = URL.createObjectURL(blob);\n            pairplotObjectUrl = nextUrl;\n            el.onload = function() {\n              if (prevUrl) {\n                URL.revokeObjectURL(prevUrl);\n              }\n              el.onload = null;\n              lastPayload = payload;\n              syncSkeletonBounds();\n              syncControlsAlignment(data.cells);\n              setPairLoading(false);\n              el.classList.add(\"pairplot-img--ready\");\n            };\n            el.onerror = function() {\n              el.onerror = null;\n              el.onload = null;\n              URL.revokeObjectURL(nextUrl);\n              pairplotObjectUrl = prevUrl || null;\n              setPairLoading(false);\n              status.textContent = \"Image failed to load.\";\n            };\n            el.src = nextUrl;\n            if (el.complete && el.naturalWidth) {\n              el.onload();\n            }\n          })\n          .catch(function(e) {\n            setPairLoading(false);\n            status.textContent = e.message || \"Failed.\";\n          });\n      });\n    });\n  }\n\n  document.querySelectorAll(\".cryo-dash-controls input[type=radio]\").forEach(function(inp) {\n    inp.addEventListener(\"change\", draw);\n  });\n  if (saveBtn) {\n    saveBtn.addEventListener(\"click\", function() {\n      var payload = currentPayload();\n      if (!payload.color_col) {\n        status.textContent = \"Pick a color covariate before saving.\";\n        return;\n      }\n      var entered = window.prompt(\n        \"PNG filename (saved under: \" + saveDefaultDir + \")\",\n        saveDefaultName\n      );\n      if (entered === null) return;\n      var filename = String(entered).trim() || saveDefaultName;\n      saveBtn.disabled = true;\n      status.textContent = \"Saving PNG…\";\n      fetch(\"{{ url_for('api_save_pairplot_png') }}\", {\n        method: \"POST\",\n        headers: { \"Content-Type\": \"application/json\" },\n        body: JSON.stringify({\n          color_col: payload.color_col,\n          diagonal_emb: payload.diagonal_emb,\n          upper_style: payload.upper_style,\n          palette: payload.palette || \"Viridis\",\n          filename: filename\n        })\n      })\n        .then(function(r) { return r.json().then(function(j) { return { ok: r.ok, j: j }; }); })\n        .then(function(res) {\n          if (!res.ok) {\n            status.textContent = (res.j && res.j.error) ? res.j.error : \"Save failed.\";\n            return;\n          }\n          status.textContent = \"Saved PNG to \" + res.j.path;\n        })\n        .catch(function(err) {\n          status.textContent = (err && err.message) ? err.message : \"Save failed.\";\n        })\n        .finally(function() {\n          saveBtn.disabled = false;\n        });\n    });\n  }\n  window.addEventListener(\"resize\", syncSkeletonBounds);\n  window.addEventListener(\"resize\", function() { syncControlsAlignment(activeCellLayout); });\n  if (window.ResizeObserver) {\n    var pairplotBoundsObserver = new ResizeObserver(function() {\n      syncSkeletonBounds();\n      syncControlsAlignment(activeCellLayout);\n    });\n    pairplotBoundsObserver.observe(stack);\n    pairplotBoundsObserver.observe(el);\n  }\n  draw();\n})();\n</script>\n</div>\n{% endblock %}\n"
  },
  {
    "path": "cryodrgn/dashboard/templates/pair_grid_need_more_cols.html",
    "content": "{% extends \"base.html\" %}\n{% block title %}\n{% if kind == \"z3\" %}3-D Latent Space Visualizer · cryoDRGN{% else %}Pair grid · cryoDRGN{% endif %}\n{% endblock %}\n{% block nav_page_title %}\n{% if kind == \"z3\" %}<span class=\"nav-page-title\">3-D Latent Space Visualizer</span>{% else %}<span class=\"nav-page-title\">Pairwise plot generator</span>{% endif %}\n{% endblock %}\n{% block content %}\n<div class=\"cryo-dash-page\">\n<div class=\"cryo-dash-top\"><a href=\"/\">← Back</a></div>\n{% if kind == \"zdim\" %}\n<p class=\"lead\">The pairwise grid needs at least two latent coordinates. This reconstruction has <strong>{{ n }}</strong>.</p>\n{% elif kind == \"z3\" %}\n<p class=\"lead\">The 3-D Latent Space Visualizer needs at least three latent coordinates. This reconstruction has <strong>{{ n }}</strong>.</p>\n{% elif kind == \"pca\" %}\n<p class=\"lead\">The diagonal embedding needs PCA components in the analysis table for this epoch.</p>\n{% else %}\n<p class=\"lead\">There is no numeric column available to color the lower panels.</p>\n{% endif %}\n</div>\n{% endblock %}\n"
  },
  {
    "path": "cryodrgn/dashboard/templates/scatter_explorer.html",
    "content": "{% extends \"base.html\" %}\n{% block title %}Particle explorer · cryoDRGN{% endblock %}\n{% block nav_page_title %}<span class=\"nav-title-sep\" aria-hidden=\"true\">·</span><span class=\"nav-page-title\">Particle explorer</span>{% endblock %}\n{% block head %}\n<style>\n  .cryo-montage-grid {\n    display: grid;\n    gap: 4px;\n    margin-top: 0.5rem;\n  }\n  .cryo-montage-grid-wrap {\n    position: relative;\n  }\n  .cryo-montage-grid-wrap .cryo-plot-rendering-overlay {\n    border-radius: 4px;\n    background: rgba(250, 248, 244, 0.92);\n  }\n  .cryo-montage-cell {\n    display: flex;\n    flex-direction: column;\n    background: var(--accent, #c4703a);\n    border-radius: 3px;\n    overflow: hidden;\n  }\n  .cryo-montage-header {\n    display: flex;\n    align-items: baseline;\n    justify-content: space-between;\n    padding: 1px 4px;\n    min-height: 0;\n    line-height: 1.15;\n    text-shadow: 0 0 3px rgba(0,0,0,0.6);\n  }\n  .cryo-montage-label {\n    font-weight: 700;\n    color: #fff;\n    font-family: Georgia, \"Times New Roman\", serif;\n    white-space: nowrap;\n  }\n  .cryo-montage-covar {\n    font-size: 0.52rem;\n    color: rgba(255,255,255,0.88);\n    white-space: nowrap;\n    overflow: hidden;\n    text-overflow: ellipsis;\n    font-variant-numeric: tabular-nums;\n    margin-left: 2px;\n  }\n  .cryo-montage-img-wrap {\n    position: relative;\n    aspect-ratio: 1;\n    flex: 1 1 auto;\n  }\n  .cryo-montage-img-wrap img {\n    width: 100%;\n    height: 100%;\n    display: block;\n    background: #e8ecf1;\n    object-fit: cover;\n  }\n  .cryo-montage-img-wrap img[src=\"\"] { visibility: hidden; }\n  .cryo-montage-footer {\n    padding: 0 4px 1px;\n    line-height: 1.15;\n    min-height: 0;\n    text-shadow: 0 0 3px rgba(0,0,0,0.6);\n  }\n  .cryo-montage-idx {\n    font-size: 0.52rem;\n    color: rgba(255,255,255,0.88);\n    overflow: hidden;\n    text-overflow: ellipsis;\n    white-space: nowrap;\n    font-variant-numeric: tabular-nums;\n  }\n  .cryo-dash-montage-inner--disabled {\n    opacity: 0.48;\n    pointer-events: none;\n    user-select: none;\n  }\n  fieldset#particle-sel-fieldset:disabled {\n    opacity: 0.55;\n  }\n  fieldset#particle-sel-fieldset:disabled .cryo-dash-legend-note {\n    display: none;\n  }\n  #scatter-controls-card {\n    min-width: 0;\n  }\n  #particle-sel-fieldset {\n    min-width: 0;\n    max-width: 100%;\n    overflow-x: clip;\n  }\n  .cryo-explorer-save-btns {\n    display: flex;\n    flex-direction: column;\n    gap: 0.4rem;\n    margin-top: 0.45rem;\n  }\n  .cryo-explorer-save-btns .btn {\n    width: 100%;\n    box-sizing: border-box;\n    line-height: 1.25;\n    padding-top: 0.45rem;\n    padding-bottom: 0.45rem;\n    white-space: normal;\n    text-align: center;\n  }\n  .cryo-explorer-montage-actions {\n    display: flex;\n    flex-direction: column;\n    gap: 0.55rem;\n    margin-top: 0.45rem;\n  }\n  .cryo-explorer-action-row {\n    display: grid;\n    grid-template-columns: max-content minmax(11.5rem, 1fr);\n    gap: 0.4rem 0.55rem;\n    align-items: center;\n  }\n  .cryo-explorer-action-row__btn {\n    flex-shrink: 0;\n  }\n  .cryo-explorer-action-row__btn .btn {\n    width: auto;\n    max-width: min(10.25rem, 100%);\n    box-sizing: border-box;\n    margin: 0;\n    line-height: 1.2;\n    padding: 0.4rem 0.55rem;\n    white-space: normal;\n    text-align: center;\n  }\n  .cryo-explorer-action-row__hint {\n    margin: 0;\n    font-size: 0.78rem;\n    line-height: 1.32;\n    color: var(--muted, #5c6b7a);\n    min-width: 0;\n    hyphens: auto;\n    overflow-wrap: break-word;\n  }\n  /* Beat base.html montage .cryo-dash-legend-note margins for these rows */\n  .cryo-dash-page--image-viewer .cryo-explorer-action-row .cryo-dash-legend-note {\n    margin: 0;\n  }\n  .cryo-explorer-save-inverse-label {\n    display: flex;\n    align-items: flex-start;\n    gap: 0.35rem;\n    margin: 0.55rem 0 0;\n    font-weight: 500;\n    cursor: pointer;\n  }\n  .cryo-explorer-save-inverse-label input[type=\"checkbox\"] {\n    flex-shrink: 0;\n    margin: 0.2rem 0 0;\n  }\n  .cryo-explorer-save-inverse-label span {\n    flex: 1 1 auto;\n    min-width: 0;\n    line-height: 1.35;\n  }\n  #save-status {\n    display: block;\n    width: 100%;\n    max-width: 100%;\n    min-height: 1.2em;\n    white-space: normal;\n    overflow-wrap: anywhere;\n    word-break: break-word;\n  }\n  .cryo-traj-file-browser-panel {\n    width: 100%;\n    box-sizing: border-box;\n    margin-top: 0.55rem;\n  }\n  .cryo-traj-file-browser-panel[hidden] {\n    display: none !important;\n  }\n  .cryo-file-browser {\n    border: 1px solid rgba(36, 59, 83, 0.15);\n    border-radius: 4px;\n    background: #fff;\n    max-height: 14rem;\n    display: flex;\n    flex-direction: column;\n    font-size: 0.72rem;\n    width: 100%;\n    box-sizing: border-box;\n  }\n  .cryo-file-browser-bar {\n    display: flex;\n    align-items: center;\n    gap: 0.3rem;\n    padding: 0.3rem 0.4rem;\n    border-bottom: 1px solid rgba(36, 59, 83, 0.10);\n    background: rgba(36, 59, 83, 0.04);\n    flex-shrink: 0;\n  }\n  .cryo-file-browser-bar button {\n    background: none;\n    border: 1px solid rgba(36, 59, 83, 0.18);\n    border-radius: 3px;\n    cursor: pointer;\n    font-size: 0.72rem;\n    padding: 0.15rem 0.4rem;\n    color: #243b53;\n    flex-shrink: 0;\n  }\n  .cryo-file-browser-bar button:hover {\n    background: rgba(36, 59, 83, 0.08);\n  }\n  .cryo-file-browser-path {\n    flex: 1;\n    overflow: hidden;\n    text-overflow: ellipsis;\n    white-space: nowrap;\n    direction: rtl;\n    text-align: left;\n    color: rgba(36, 59, 83, 0.6);\n    font-family: \"IBM Plex Mono\", monospace;\n    font-size: 0.65rem;\n  }\n  .cryo-file-browser-list {\n    overflow-y: auto;\n    flex: 1;\n    margin: 0;\n    padding: 0;\n    list-style: none;\n  }\n  .cryo-file-browser-list li {\n    padding: 0.22rem 0.45rem;\n    cursor: pointer;\n    display: flex;\n    align-items: center;\n    gap: 0.3rem;\n    border-bottom: 1px solid rgba(36, 59, 83, 0.04);\n  }\n  .cryo-file-browser-list li:hover {\n    background: rgba(36, 59, 83, 0.06);\n  }\n  .cryo-file-browser-list .fb-icon {\n    flex-shrink: 0;\n    width: 1rem;\n    text-align: center;\n    opacity: 0.5;\n  }\n  .cryo-file-browser-list .fb-name {\n    overflow: hidden;\n    text-overflow: ellipsis;\n    white-space: nowrap;\n  }\n  .cryo-file-browser-empty {\n    padding: 0.6rem 0.45rem;\n    color: rgba(36, 59, 83, 0.45);\n    text-align: center;\n    font-style: italic;\n  }\n  .cryo-file-browser-save-row {\n    display: grid;\n    grid-template-columns: minmax(0, 1fr) auto;\n    gap: 0.3rem;\n    align-items: center;\n    padding: 0.35rem 0.4rem;\n    border-top: 1px solid rgba(36, 59, 83, 0.10);\n    background: rgba(36, 59, 83, 0.03);\n  }\n  .cryo-file-browser-save-input {\n    width: 100%;\n    min-width: 0;\n    box-sizing: border-box;\n    font-size: 0.72rem;\n    padding: 0.2rem 0.35rem;\n    border: 1px solid rgba(36, 59, 83, 0.22);\n    border-radius: 3px;\n    font-family: \"IBM Plex Mono\", monospace;\n  }\n  .cryo-file-browser-save-row .btn {\n    font-size: 0.72rem;\n    padding: 0.2rem 0.45rem;\n    white-space: nowrap;\n  }\n  .cryo-volume-status-row {\n    display: flex;\n    align-items: center;\n    gap: 0.5rem;\n    margin: 0.15rem 0 0;\n    font-size: 0.82rem;\n    color: var(--muted, #5c6b7a);\n    min-height: 1.1em;\n  }\n  .cryo-volume-status-row .cryo-plot-rendering-overlay__track {\n    width: min(11rem, 55vw);\n    flex: 0 0 auto;\n  }\n  .cryo-palette-radios {\n    margin: 0.5rem 0 0;\n    padding: 0.4rem 0.55rem;\n    border: 1px solid rgba(36, 59, 83, 0.15);\n    border-radius: 4px;\n    background: rgba(250, 248, 244, 0.75);\n    max-width: 100%;\n    box-sizing: border-box;\n  }\n  .cryo-palette-radios legend {\n    font-size: 0.78rem;\n    font-weight: 600;\n    color: var(--nav-bg, #243b53);\n    padding: 0 0.2rem;\n  }\n  .cryo-palette-radios__row {\n    display: flex;\n    flex-wrap: wrap;\n    gap: 0.25rem 0.85rem;\n    align-items: center;\n  }\n  .cryo-palette-radios label {\n    font-size: 0.78rem;\n    color: var(--nav-bg, #243b53);\n    display: inline-flex;\n    align-items: center;\n    gap: 0.25rem;\n    cursor: pointer;\n    margin: 0;\n    font-weight: 500;\n  }\n  #scatter-palette-radios.scatter-palette-radios--suppressed {\n    display: none;\n  }\n</style>\n{% endblock %}\n{% block content %}\n<div class=\"cryo-dash-page cryo-dash-page--image-viewer\">\n<div class=\"cryo-dash-row\">\n  <div class=\"cryo-dash-side\">\n    <div class=\"cryo-dash-top\" style=\"margin-bottom:0.25rem;\">\n      <a href=\"/\">← Back</a>\n    </div>\n    <p class=\"cryo-dash-lead\">Choose covariates for plot axes and point coloring. Use lasso selection to create a particle filtering index; generate images and volumes with or without a selection using the interface on the right.</p>\n    <div class=\"card cryo-dash-controls\" id=\"scatter-controls-card\">\n      <fieldset>\n        <legend>Choose axes</legend>\n        <label class=\"cryo-select-line\" for=\"sx\">Horizontal (X)</label>\n        <select id=\"sx\"></select>\n        <label class=\"cryo-select-line\" for=\"sy\">Vertical (Y)</label>\n        <select id=\"sy\"></select>\n      </fieldset>\n      <fieldset>\n        <legend>Choose color scale</legend>\n        <label class=\"cryo-select-line\" for=\"sc\">Color by</label>\n        <select id=\"sc\"><option value=\"none\">None</option></select>\n      </fieldset>\n      <fieldset id=\"particle-sel-fieldset\" disabled>\n        <legend>Create particle indices</legend>\n        <p class=\"cryo-dash-legend-note\" style=\"margin:0 0 0.4rem;\">Active after you lasso or box-select on the plot.</p>\n        <p id=\"sel-count\" class=\"status\" style=\"margin:0;font-weight:600;color:var(--nav-bg,#243b53);\">Selected: 0/0 particles</p>\n        <div class=\"cryo-explorer-save-btns\">\n          <button type=\"button\" class=\"btn\" id=\"save-indices-pkl\">Save selection<br/>as <code>indices.pkl</code></button>\n          <button type=\"button\" class=\"btn btn-secondary\" id=\"save-indices-custom\">Save selection<br/>as…</button>\n        </div>\n        <label class=\"cryo-explorer-save-inverse-label\" for=\"save-inverse\">\n          <input type=\"checkbox\" id=\"save-inverse\"/>\n          <span>Also save inverse selection (<code>*_inverse.pkl</code>)</span>\n        </label>\n        <p id=\"save-status\" class=\"status\" style=\"margin:0.35rem 0 0;font-size:0.88rem;\"></p>\n      </fieldset>\n    </div>\n    <div id=\"sel-file-browser-panel\" class=\"cryo-traj-file-browser-panel\" hidden aria-hidden=\"true\">\n      <div class=\"cryo-file-browser\">\n        <div class=\"cryo-file-browser-bar\">\n          <button type=\"button\" id=\"sel-fb-up\" title=\"Parent directory\">&#8593; Up</button>\n          <span class=\"cryo-file-browser-path\" id=\"sel-fb-path\"></span>\n          <button type=\"button\" id=\"sel-fb-cancel\">Cancel</button>\n        </div>\n        <ul class=\"cryo-file-browser-list\" id=\"sel-fb-list\"></ul>\n        <div class=\"cryo-file-browser-save-row\">\n          <input\n            id=\"sel-fb-save-name\"\n            class=\"cryo-file-browser-save-input\"\n            type=\"text\"\n            value=\"indices.pkl\"\n            spellcheck=\"false\"\n            aria-label=\"Selection filename\"\n          />\n          <button type=\"button\" id=\"sel-fb-save-btn\" class=\"btn btn-secondary\">Save here</button>\n        </div>\n      </div>\n    </div>\n  </div>\n\n  <div class=\"cryo-dash-viewport--plotly\">\n    <p id=\"scatter-plot-status\" class=\"cryo-dash-legend-note\" style=\"margin:0 0 0.35rem;color:var(--accent,#c4703a);min-height:1.2em;\"></p>\n    <div class=\"cryo-plotly-stack\" id=\"scatter-plot-stack\">\n      <div id=\"scatter\" class=\"cryo-plotly-graph-host\"></div>\n      <div id=\"scatter-rendering-overlay\" class=\"cryo-plot-rendering-overlay cryo-plot-rendering-overlay--show\" aria-hidden=\"false\">\n        <div class=\"cryo-plot-rendering-overlay__inner\">\n          <span class=\"cryo-plot-rendering-overlay__label\">Rendering…</span>\n          <div class=\"cryo-plot-rendering-overlay__track\" role=\"progressbar\" aria-valuetext=\"Loading plot\">\n            <div class=\"cryo-plot-rendering-overlay__indeterminate\"></div>\n          </div>\n        </div>\n      </div>\n    </div>\n    <fieldset id=\"scatter-palette-radios\" class=\"cryo-palette-radios scatter-palette-radios--suppressed\" aria-label=\"Continuous color palette\">\n      <legend>Palette (continuous color)</legend>\n      <div class=\"cryo-palette-radios__row\">\n        <label><input type=\"radio\" name=\"scatter_palette\" value=\"Viridis\" checked/> Viridis</label>\n        <label><input type=\"radio\" name=\"scatter_palette\" value=\"Plasma\"/> Plasma</label>\n        <label><input type=\"radio\" name=\"scatter_palette\" value=\"Inferno\"/> Inferno</label>\n        <label><input type=\"radio\" name=\"scatter_palette\" value=\"Magma\"/> Magma</label>\n        <label><input type=\"radio\" name=\"scatter_palette\" value=\"Cividis\"/> Cividis</label>\n        <label><input type=\"radio\" name=\"scatter_palette\" value=\"Turbo\"/> Turbo</label>\n      </div>\n    </fieldset>\n  </div>\n\n  <aside class=\"cryo-dash-montage\" aria-label=\"Particle preview\">\n    <div id=\"montage-actions\" class=\"cryo-explorer-montage-actions\">\n      <div class=\"cryo-explorer-action-row\">\n        <div class=\"cryo-explorer-action-row__btn\">\n          <button type=\"button\" class=\"btn\" id=\"btn-view-images\">View images</button>\n        </div>\n        <p id=\"preload-status\" class=\"cryo-explorer-action-row__hint cryo-dash-legend-note\">\n          First click builds image cache for these plot axes ({{ preload_cache_time_hint }}) before displaying images.\n        </p>\n      </div>\n      {% if show_volume_explorer %}\n      <div class=\"cryo-explorer-action-row\">\n        <div class=\"cryo-explorer-action-row__btn\">\n          <button type=\"button\" class=\"btn btn-secondary\" id=\"btn-volume-generate\" disabled>Generate volumes</button>\n        </div>\n        <p class=\"cryo-explorer-action-row__hint cryo-dash-legend-note\">\n          Use decoder to produce and display volumes for particles currently shown in grid.\n        </p>\n      </div>\n      <div class=\"cryo-explorer-action-row\">\n        <div class=\"cryo-explorer-action-row__btn\">\n          <button type=\"button\" class=\"btn btn-secondary\" id=\"btn-volume-animate\" disabled>Animate volumes</button>\n        </div>\n        <p class=\"cryo-explorer-action-row__hint cryo-dash-legend-note\">\n          Rotate currently displayed volumes.\n        </p>\n      </div>\n      <div class=\"cryo-volume-status-row\" aria-live=\"polite\">\n        <span id=\"volume-status\" class=\"status\" style=\"margin:0;\"></span>\n        <div\n          id=\"volume-status-progress\"\n          class=\"cryo-plot-rendering-overlay__track\"\n          role=\"progressbar\"\n          aria-valuetext=\"Generating volumes\"\n          hidden\n        >\n          <div class=\"cryo-plot-rendering-overlay__indeterminate\"></div>\n        </div>\n      </div>\n      {% endif %}\n    </div>\n    <div id=\"montage-inner\" class=\"cryo-dash-montage-inner cryo-dash-montage-inner--disabled\">\n      <div style=\"display:flex;align-items:baseline;gap:0.6rem;flex-wrap:wrap;margin-top:0.45rem;\">\n        <label style=\"display:flex;align-items:center;gap:0.3rem;font-size:0.82rem;color:var(--muted,#5c6b7a);\">\n          Grid\n          <select id=\"grid-size\" disabled style=\"width:4.2rem;padding:0.1rem 0.2rem;font-size:0.82rem;\">\n            <option value=\"1\">1 × 1</option>\n            <option value=\"2\">2 × 2</option>\n            <option value=\"3\" selected>3 × 3</option>\n            <option value=\"4\">4 × 4</option>\n            <option value=\"5\">5 × 5</option>\n            <option value=\"6\">6 × 6</option>\n            <option value=\"7\">7 × 7</option>\n            <option value=\"8\">8 × 8</option>\n          </select>\n        </label>\n      </div>\n      <div class=\"cryo-montage-grid-wrap\">\n        <div id=\"montage-grid\" class=\"cryo-montage-grid\"></div>\n        <div id=\"montage-preload-overlay\" class=\"cryo-plot-rendering-overlay\" aria-hidden=\"true\">\n          <div class=\"cryo-plot-rendering-overlay__inner\">\n            <span class=\"cryo-plot-rendering-overlay__label\">Loading image cache…</span>\n            <div class=\"cryo-plot-rendering-overlay__track\" role=\"progressbar\" aria-valuetext=\"Loading image cache\">\n              <div class=\"cryo-plot-rendering-overlay__indeterminate\"></div>\n            </div>\n          </div>\n        </div>\n      </div>\n    </div>\n  </aside>\n</div>\n</div>\n\n<script>\n(function() {\n  var cols = {{ numeric_cols | tojson }};\n  var covariateDisplayMap = {{ covariate_display_map | tojson }};\n  var dx = {{ default_x | tojson }};\n  var dy = {{ default_y | tojson }};\n  var initialRows = {{ initial_rows | tojson }};\n  var totalParticles = {{ total_particles | tojson }};\n  var workdirForSaveHint = {{ workdir | tojson }};\n  var showVolumeExplorer = {{ show_volume_explorer | default(false) | tojson }};\n\n  var preselectRowsForNextFetch = (initialRows && initialRows.length && initialRows.length <= 5000)\n    ? initialRows.slice() : [];\n  var saveSelectionRows = [];\n  var imagesViewEnabled = false;\n  var particleSelFs = document.getElementById(\"particle-sel-fieldset\");\n  var selCountEl = document.getElementById(\"sel-count\");\n  var montageInner = document.getElementById(\"montage-inner\");\n  var montagePreloadOverlayEl = document.getElementById(\"montage-preload-overlay\");\n  var btnViewImages = document.getElementById(\"btn-view-images\");\n  var btnVolumeGenerate = document.getElementById(\"btn-volume-generate\");\n  var btnVolumeAnimate = document.getElementById(\"btn-volume-animate\");\n  var volumeStatusEl = document.getElementById(\"volume-status\");\n  var volumeStatusProgressEl = document.getElementById(\"volume-status-progress\");\n  var gridSizeSelect = document.getElementById(\"grid-size\");\n  var scatterControlsCard = document.getElementById(\"scatter-controls-card\");\n  var scatterControlsSide = scatterControlsCard ? scatterControlsCard.closest(\".cryo-dash-side\") : null;\n  var scatterPlotStack = document.getElementById(\"scatter-plot-stack\");\n  var montageActionsEl = document.getElementById(\"montage-actions\");\n\n  var montageDisplayMode = \"images\";\n  var volumeStaticDataUrls = null;\n  var volumeStaticKey = null;\n  var volumeGifDataUrls = null;\n  var volumeGifsKey = null;\n  var EXPLORER_GIF_FRAMES = 40;\n  var EXPLORER_CHIMERAX_CPUS = 16;\n  var lastMontageRows = [];\n  var volumeCacheId = null;\n  var volumeAnimateGeneration = 0;\n\n  function montageRowsOrderKey() {\n    return lastMontageRows.length ? lastMontageRows.join(\",\") : \"\";\n  }\n\n  function setMontagePreloadOverlay(on) {\n    if (!montagePreloadOverlayEl) return;\n    montagePreloadOverlayEl.classList.toggle(\"cryo-plot-rendering-overlay--show\", !!on);\n    montagePreloadOverlayEl.setAttribute(\"aria-hidden\", on ? \"false\" : \"true\");\n  }\n\n  function setVolumeStatus(msg, showProgress) {\n    if (volumeStatusEl) volumeStatusEl.textContent = msg || \"\";\n    if (volumeStatusProgressEl) volumeStatusProgressEl.hidden = !showProgress;\n  }\n\n  function invalidateVolumeArtifacts() {\n    if (!showVolumeExplorer) return;\n    volumeStaticDataUrls = null;\n    volumeStaticKey = null;\n    volumeGifDataUrls = null;\n    volumeGifsKey = null;\n    volumeCacheId = null;\n    volumeAnimateGeneration++;\n    montageDisplayMode = \"images\";\n    setVolumeStatus(\"\", false);\n    syncVolumeExploreButtons();\n  }\n\n  function syncVolumeExploreButtons() {\n    if (!showVolumeExplorer) return;\n    var hasGrid = lastMontageRows && lastMontageRows.length > 0;\n    var key = montageRowsOrderKey();\n    var hasStatic = volumeStaticDataUrls && volumeStaticKey === key && volumeStaticDataUrls.length;\n    var hasCache = !!(volumeCacheId && volumeStaticKey === key);\n    if (btnVolumeGenerate) {\n      btnVolumeGenerate.disabled = !plotHasScatterData();\n    }\n    if (btnVolumeAnimate) {\n      btnVolumeAnimate.disabled = !hasGrid || !hasStatic || !hasCache;\n    }\n  }\n\n  function showImagesInMontageFromCache() {\n    if (!preloaded || !lastMontageRows.length) return;\n    for (var i = 0; i < montageCells.length; i++) {\n      if (i < lastMontageRows.length) {\n        var r = lastMontageRows[i];\n        var src = preloaded.rowToSrc.get(r);\n        if (src) montageCells[i].img.src = src;\n      }\n    }\n    montageDisplayMode = \"images\";\n    syncVolumeExploreButtons();\n  }\n\n  function showVolumesInMontage() {\n    if (!lastMontageRows.length) return;\n    var key = montageRowsOrderKey();\n    if (!(volumeStaticDataUrls && volumeStaticKey === key && volumeStaticDataUrls.length)) return;\n    var n = Math.min(montageCells.length, lastMontageRows.length, volumeStaticDataUrls.length);\n    for (var i = 0; i < montageCells.length; i++) {\n      if (i < n) {\n        var g = volumeGifDataUrls && volumeGifDataUrls[i];\n        var s = volumeStaticDataUrls[i];\n        montageCells[i].img.src = g || s || \"\";\n      } else {\n        montageCells[i].img.src = \"\";\n      }\n    }\n    montageDisplayMode = \"volumes\";\n    syncVolumeExploreButtons();\n  }\n\n  function updateParticleSelFieldset() {\n    var n = saveSelectionRows.length;\n    if (selCountEl) {\n      var nFmt = Number(n).toLocaleString(\"en-CA\");\n      var totalFmt = Number(totalParticles).toLocaleString(\"en-CA\");\n      selCountEl.textContent = \"Selected: \" + nFmt + \"/\" + totalFmt + \" particles\";\n    }\n    if (particleSelFs) particleSelFs.disabled = (n === 0);\n  }\n\n  /** A–Z omitting I, O, U (easier to read vs 1/0 and avoids ambiguous glyphs). */\n  var SAFE_LETTERS = (function() {\n    var out = [];\n    for (var c = 65; c <= 90; c++) {\n      if (c !== 73 && c !== 79 && c !== 85) out.push(String.fromCharCode(c));\n    }\n    return out;\n  })();\n\n  /**\n   * Generate labels for the current grid.\n   * ≤26 images: first labels are single safe letters; any past 23 use pairs (AA, AB, …).\n   * >26 images: row letter from safe alphabet × column number (e.g. A1…An, B1…Bn).\n   */\n  function makeLabels(gridSz) {\n    var k = gridSz * gridSz;\n    function labelAt(idx) {\n      if (idx < SAFE_LETTERS.length) return SAFE_LETTERS[idx];\n      var j = idx - SAFE_LETTERS.length;\n      return SAFE_LETTERS[Math.floor(j / SAFE_LETTERS.length)]\n        + SAFE_LETTERS[j % SAFE_LETTERS.length];\n    }\n    if (k <= 26) {\n      var out = [];\n      for (var i = 0; i < k; i++) out.push(labelAt(i));\n      return out;\n    }\n    var out2 = [];\n    for (var row = 0; row < gridSz; row++) {\n      var letter = SAFE_LETTERS[row];\n      for (var col = 0; col < gridSz; col++) {\n        out2.push(letter + (col + 1));\n      }\n    }\n    return out2;\n  }\n\n  /* RGB stops for montage cell tinting (aligned with Plotly sequential scales). */\n  var CONTINUOUS_PALETTE_RGB = {\n    Viridis: [[68,1,84],[72,39,119],[63,74,138],[49,104,142],[38,130,142],[31,157,138],[53,183,121],[109,205,89],[253,231,37]],\n    Plasma: [[13,8,135],[76,2,161],[126,3,168],[170,35,149],[204,71,120],[230,108,92],[248,149,64],[253,197,39],[240,249,33]],\n    Inferno: [[0,0,4],[41,10,108],[108,2,112],[187,55,84],[249,142,8],[252,208,74],[252,254,164]],\n    Magma: [[0,0,4],[59,15,112],[122,4,111],[203,62,65],[252,141,89],[252,208,136],[252,253,191]],\n    Cividis: [[0,34,78],[0,57,112],[68,90,129],[115,128,131],[159,161,135],[206,186,122],[253,231,37]],\n    Turbo: [[48,18,59],[61,99,221],[26,152,223],[25,189,114],[208,230,28],[250,85,8],[144,12,2]]\n  };\n  function selectedScatterPalette() {\n    var r = document.querySelector(\"input[name=\\\"scatter_palette\\\"]:checked\");\n    var v = r && r.value ? String(r.value) : \"Viridis\";\n    return CONTINUOUS_PALETTE_RGB[v] ? v : \"Viridis\";\n  }\n  function covariateScaleCSS(t) {\n    t = Math.max(0, Math.min(1, t));\n    var pal = CONTINUOUS_PALETTE_RGB[selectedScatterPalette()] || CONTINUOUS_PALETTE_RGB.Viridis;\n    var n = pal.length - 1, i = Math.min(Math.floor(t * n), n - 1), f = t * n - i;\n    var a = pal[i], b = pal[i + 1];\n    return \"rgb(\" + Math.round(a[0]+(b[0]-a[0])*f) + \",\"\n                  + Math.round(a[1]+(b[1]-a[1])*f) + \",\"\n                  + Math.round(a[2]+(b[2]-a[2])*f) + \")\";\n  }\n  var ACCENT = \"#c4703a\";\n\n  var gridSize = 3;\n  var neighborK = gridSize * gridSize;\n  var labels = makeLabels(gridSize);\n\n  /* ---------- montage grid DOM ---------- */\n  var gridEl = document.getElementById(\"montage-grid\");\n  var montageCells = [];  /* [{img, idx, covar, cell}] */\n\n  function rebuildGrid() {\n    neighborK = gridSize * gridSize;\n    labels = makeLabels(gridSize);\n    gridEl.innerHTML = \"\";\n    gridEl.style.gridTemplateColumns = \"repeat(\" + gridSize + \", 1fr)\";\n    montageCells = [];\n    var labelSize = gridSize <= 3 ? \"0.82rem\" : gridSize <= 5 ? \"0.65rem\" : \"0.52rem\";\n    var metaSize = gridSize <= 3 ? \"0.52rem\" : gridSize <= 5 ? \"0.46rem\" : \"0.4rem\";\n    for (var i = 0; i < neighborK; i++) {\n      var cell = document.createElement(\"div\");\n      cell.className = \"cryo-montage-cell\";\n\n      var hdr = document.createElement(\"div\");\n      hdr.className = \"cryo-montage-header\";\n      var lbl = document.createElement(\"span\");\n      lbl.className = \"cryo-montage-label\";\n      lbl.textContent = labels[i];\n      lbl.style.fontSize = labelSize;\n      var covar = document.createElement(\"span\");\n      covar.className = \"cryo-montage-covar\";\n      covar.style.fontSize = metaSize;\n      hdr.appendChild(lbl);\n      hdr.appendChild(covar);\n\n      var wrap = document.createElement(\"div\");\n      wrap.className = \"cryo-montage-img-wrap\";\n      var img = document.createElement(\"img\");\n      img.src = \"\"; img.alt = \"\";\n      wrap.appendChild(img);\n\n      var ftr = document.createElement(\"div\");\n      ftr.className = \"cryo-montage-footer\";\n      var idxSpan = document.createElement(\"span\");\n      idxSpan.className = \"cryo-montage-idx\";\n      idxSpan.style.fontSize = metaSize;\n      ftr.appendChild(idxSpan);\n\n      cell.appendChild(hdr);\n      cell.appendChild(wrap);\n      cell.appendChild(ftr);\n      gridEl.appendChild(cell);\n      montageCells.push({img: img, idx: idxSpan, covar: covar, cell: cell});\n    }\n  }\n  rebuildGrid();\n\n  gridSizeSelect.addEventListener(\"change\", function() {\n    gridSize = parseInt(this.value) || 3;\n    rebuildGrid();\n    refillMontageForNewGridSize();\n  });\n\n  function fillSelect(sel, includeNone) {\n    sel.innerHTML = \"\";\n    if (includeNone) {\n      var o = document.createElement(\"option\");\n      o.value = \"none\"; o.textContent = \"None\";\n      sel.appendChild(o);\n    }\n    cols.forEach(function(c) {\n      var o = document.createElement(\"option\");\n      o.value = c;\n      o.textContent = covariateDisplayMap[c] || c;\n      sel.appendChild(o);\n    });\n  }\n\n  var sx = document.getElementById(\"sx\");\n  var sy = document.getElementById(\"sy\");\n  var sc = document.getElementById(\"sc\");\n  fillSelect(sx, false);\n  fillSelect(sy, false);\n  fillSelect(sc, true);\n  sx.value = cols.indexOf(dx) >= 0 ? dx : cols[0];\n  sy.value = cols.indexOf(dy) >= 0 ? dy : cols[Math.min(1, cols.length - 1)];\n  var renderedScatterAxes = {x: sx.value, y: sy.value};\n\n  var gd = document.getElementById(\"scatter\");\n  function syncScatterControlsAlignment() {\n    if (!scatterControlsCard || !scatterControlsSide || !scatterPlotStack) return;\n    var minGapPx = 8;\n    var stackRect = scatterPlotStack.getBoundingClientRect();\n    var sideRect = scatterControlsSide.getBoundingClientRect();\n    if (!stackRect || stackRect.height <= 0 || !sideRect) {\n      scatterControlsCard.style.marginTop = \"0px\";\n      return;\n    }\n    var previousMargin = scatterControlsCard.style.marginTop;\n    scatterControlsCard.style.marginTop = \"0px\";\n    var baseTop = scatterControlsCard.offsetTop;\n    var cardHalf = scatterControlsCard.offsetHeight * 0.5;\n    scatterControlsCard.style.marginTop = previousMargin;\n    var plotCenterLocal = (stackRect.top + stackRect.height * 0.5) - sideRect.top;\n    var desiredTop = plotCenterLocal - cardHalf;\n    var px = Math.max(minGapPx, desiredTop - baseTop);\n    scatterControlsCard.style.marginTop = Math.round(px) + \"px\";\n  }\n\n  function equalizeMontageActionButtonWidths() {\n    if (!montageActionsEl) return;\n    var btns = montageActionsEl.querySelectorAll(\".cryo-explorer-action-row__btn .btn\");\n    if (!btns || !btns.length) return;\n    for (var i = 0; i < btns.length; i++) {\n      btns[i].style.width = \"auto\";\n    }\n    var maxW = 0;\n    for (var j = 0; j < btns.length; j++) {\n      var w = btns[j].getBoundingClientRect().width;\n      if (w > maxW) maxW = w;\n    }\n    if (!maxW) return;\n    var px = Math.ceil(maxW) + \"px\";\n    for (var k = 0; k < btns.length; k++) {\n      btns[k].style.width = px;\n    }\n  }\n\n  var plotlyStackEl = gd && gd.parentElement;\n  if (plotlyStackEl && typeof ResizeObserver !== \"undefined\") {\n    var plotStackResizeObserver = new ResizeObserver(function() {\n      window.requestAnimationFrame(function() {\n        syncScatterControlsAlignment();\n        equalizeMontageActionButtonWidths();\n        if (!gd || !gd.data || !gd.data.length) return;\n        try { Plotly.Plots.resize(gd); } catch (e) {}\n      });\n    });\n    plotStackResizeObserver.observe(plotlyStackEl);\n  }\n  var overlay = document.getElementById(\"scatter-rendering-overlay\");\n  var paletteFieldset = document.getElementById(\"scatter-palette-radios\");\n  var plotStatus = document.getElementById(\"scatter-plot-status\");\n  var preloadStatus = document.getElementById(\"preload-status\");\n  var scatterPlotWatchdog = null;\n  var SCATTER_PLOT_TIMEOUT_MS = 90000;\n  var scatterLoadGeneration = 0;\n  var pendingScatterAfterPlot = null;\n  var highlightTraceAdded = false;\n  var suppressSelectionEvents = false;\n\n  var selFileBrowserPanel = document.getElementById(\"sel-file-browser-panel\");\n  var selFbList = document.getElementById(\"sel-fb-list\");\n  var selFbPath = document.getElementById(\"sel-fb-path\");\n  var selFbUp = document.getElementById(\"sel-fb-up\");\n  var selFbCancel = document.getElementById(\"sel-fb-cancel\");\n  var selFbSaveName = document.getElementById(\"sel-fb-save-name\");\n  var selFbSaveBtn = document.getElementById(\"sel-fb-save-btn\");\n  var selFbCurrentDir = null;\n\n  function plotHasScatterData() {\n    return !!(gd && gd.data && gd.data[0] && gd.data[0].customdata && gd.data[0].customdata.length);\n  }\n\n  function shuffleInPlace(arr) {\n    for (var i = arr.length - 1; i > 0; i--) {\n      var j = Math.floor(Math.random() * (i + 1));\n      var t = arr[i];\n      arr[i] = arr[j];\n      arr[j] = t;\n    }\n    return arr;\n  }\n\n  function allPlotRowsFromTrace() {\n    var cd = gd.data[0].customdata;\n    var out = [];\n    for (var i = 0; i < cd.length; i++) {\n      out.push(cd[i][1]);\n    }\n    return out;\n  }\n\n  function rowToTraceIndex(row) {\n    var cd = gd.data[0].customdata;\n    for (var i = 0; i < cd.length; i++) {\n      if (cd[i][1] === row) return i;\n    }\n    return -1;\n  }\n\n  function montageItemForRow(r) {\n    var ti = rowToTraceIndex(r);\n    if (ti < 0) return null;\n    var src = \"\";\n    if (preloaded && preloaded.rowToSrc) {\n      src = preloaded.rowToSrc.get(r) || \"\";\n    }\n    return { ti: ti, row: r, src: src };\n  }\n\n  /** Random grid: prefer lasso/box selection, pad from full plot if needed. */\n  function pickRandomMontageItemsFilled(want) {\n    if (!plotHasScatterData()) return [];\n    var primary = [];\n    if (saveSelectionRows && saveSelectionRows.length) {\n      primary = saveSelectionRows.slice();\n      shuffleInPlace(primary);\n    } else {\n      primary = allPlotRowsFromTrace();\n      shuffleInPlace(primary);\n    }\n    var seen = new Set();\n    var out = [];\n    for (var a = 0; a < primary.length && out.length < want; a++) {\n      var r = primary[a];\n      if (seen.has(r)) continue;\n      var it = montageItemForRow(r);\n      if (!it) continue;\n      seen.add(r);\n      out.push(it);\n    }\n    if (out.length < want) {\n      var fallback = allPlotRowsFromTrace();\n      shuffleInPlace(fallback);\n      for (var b = 0; b < fallback.length && out.length < want; b++) {\n        var r2 = fallback[b];\n        if (seen.has(r2)) continue;\n        var it2 = montageItemForRow(r2);\n        if (!it2) continue;\n        seen.add(r2);\n        out.push(it2);\n      }\n    }\n    return out;\n  }\n\n  /* ---------- preloaded image cache ---------- */\n  var preloaded = null;\n  var preloadedAxes = {x: \"\", y: \"\"};\n\n  function axesMatchPreloadedCache() {\n    return !!(preloaded && sx.value === preloadedAxes.x && sy.value === preloadedAxes.y);\n  }\n\n  function fetchPreload(xcol, ycol, onDone) {\n    preloadedAxes = {x: xcol, y: ycol};\n    if (preloadStatus) preloadStatus.textContent = \"Loading image cache…\";\n    setMontagePreloadOverlay(true);\n    var body = { x: xcol, y: ycol };\n    fetch(\"{{ url_for('api_preload_images') }}\", {\n      method: \"POST\",\n      headers: { \"Content-Type\": \"application/json\" },\n      body: JSON.stringify(body),\n    })\n      .then(function(r) {\n        return r.json().then(function(j) { return { ok: r.ok, j: j }; });\n      })\n      .then(function(res) {\n        if (!res.ok) {\n          var msg = (res.j && res.j.error) ? res.j.error : \"Image cache request failed.\";\n          if (preloadStatus) preloadStatus.textContent = msg;\n          setMontagePreloadOverlay(false);\n          if (onDone) onDone(new Error(msg));\n          return;\n        }\n        var data = res.j;\n        if (!data.rows || !data.images || !data.rows.length) {\n          if (preloadStatus) preloadStatus.textContent = \"No images available.\";\n          setMontagePreloadOverlay(false);\n          if (onDone) onDone(new Error(\"no images\"));\n          return;\n        }\n        var rowToSrc = new Map();\n        data.rows.forEach(function(r, i) {\n          rowToSrc.set(r, \"data:image/jpeg;base64,\" + data.images[i]);\n        });\n        preloaded = {rows: new Set(data.rows), rowToSrc: rowToSrc, traceMap: null};\n        buildTraceMap();\n        /* Lasso/box before “View images” only set saveSelectionRows — rebuild activePool for montage + clicks. */\n        if (saveSelectionRows && saveSelectionRows.length) {\n          var sset = new Set(saveSelectionRows);\n          var ap = preloaded.traceMap.filter(function(item) {\n            return sset.has(item.row);\n          });\n          if (ap.length) {\n            activePool = ap;\n            lassoSelectedRowSet = new Set();\n            for (var li = 0; li < ap.length; li++) {\n              lassoSelectedRowSet.add(ap[li].row);\n            }\n          }\n        }\n        var msg = data.rows.length + \" images cached\";\n        if (data.elapsed != null) msg += \" in \" + data.elapsed + \"s\";\n        if (preloadStatus) {\n          if (activePool && activePool.length) {\n            preloadStatus.textContent = activePool.length + \" of \" + preloaded.traceMap.length\n              + \" in selection — \" + msg + \".\";\n          } else {\n            preloadStatus.textContent = msg + \".\";\n          }\n        }\n        setMontagePreloadOverlay(false);\n        showRandomPreloaded();\n        if (onDone) onDone(null);\n      })\n      .catch(function(e) {\n        console.error(\"preload failed\", e);\n        if (preloadStatus) preloadStatus.textContent = \"Image cache failed.\";\n        setMontagePreloadOverlay(false);\n        if (onDone) onDone(e);\n      });\n  }\n\n  btnViewImages.addEventListener(\"click\", function() {\n    if (imagesViewEnabled && preloaded && montageDisplayMode === \"volumes\") {\n      showImagesInMontageFromCache();\n      return;\n    }\n    if (imagesViewEnabled && preloaded && axesMatchPreloadedCache()) {\n      montageInner.classList.remove(\"cryo-dash-montage-inner--disabled\");\n      gridSizeSelect.disabled = false;\n      buildTraceMap();\n      if (montageDisplayMode === \"images\") {\n        restoreMontageAfterScatterReload();\n      }\n      if (preloadStatus && preloaded.rows) {\n        preloadStatus.textContent = preloaded.rows.size + \" images in cache (no reload).\";\n      }\n      syncVolumeExploreButtons();\n      return;\n    }\n    btnViewImages.disabled = true;\n    fetchPreload(sx.value, sy.value, function(err) {\n      btnViewImages.disabled = false;\n      if (err) return;\n      imagesViewEnabled = true;\n      montageInner.classList.remove(\"cryo-dash-montage-inner--disabled\");\n      gridSizeSelect.disabled = false;\n      syncVolumeExploreButtons();\n    });\n  });\n\n  function postVolumeStatic() {\n    return fetch(\"{{ url_for('api_explorer_volume_media') }}\", {\n      method: \"POST\",\n      headers: { \"Content-Type\": \"application/json\" },\n      body: JSON.stringify({ rows: lastMontageRows.slice(), mode: \"static\" }),\n    })\n      .then(function(r) { return r.json().then(function(j) { return { ok: r.ok, j: j }; }); })\n      .then(function(res) {\n        if (!res.ok) {\n          if (res.j.need_chimerax) {\n            window.alert(res.j.error || \"Set CHIMERAX_PATH to your ChimeraX executable and try again.\");\n            setVolumeStatus(\"\", false);\n          } else {\n            setVolumeStatus(res.j.error || \"Volume request failed.\", false);\n          }\n          return null;\n        }\n        return res.j;\n      });\n  }\n\n  function postVolumeAnimateCell(cacheId, cellIndex) {\n    return fetch(\"{{ url_for('api_explorer_volume_media') }}\", {\n      method: \"POST\",\n      headers: { \"Content-Type\": \"application/json\" },\n      body: JSON.stringify({\n        mode: \"animate\",\n        volume_cache_id: cacheId,\n        cell_index: cellIndex,\n        rows: lastMontageRows.slice(),\n        gif_frames: EXPLORER_GIF_FRAMES,\n        chimerax_cpus: EXPLORER_CHIMERAX_CPUS,\n      }),\n    })\n      .then(function(r) { return r.json().then(function(j) { return { ok: r.ok, j: j }; }); })\n      .then(function(res) {\n        if (!res.ok) {\n          if (res.j.need_chimerax) {\n            window.alert(res.j.error || \"Set CHIMERAX_PATH to your ChimeraX executable and try again.\");\n            setVolumeStatus(\"\", false);\n          } else {\n            setVolumeStatus(res.j.error || \"Animate request failed.\", false);\n          }\n          return null;\n        }\n        return res.j;\n      });\n  }\n\n  function runVolumeAnimateSequential() {\n    var key = montageRowsOrderKey();\n    if (!volumeCacheId || !lastMontageRows.length || volumeStaticKey !== key) return;\n    var n = lastMontageRows.length;\n    volumeAnimateGeneration++;\n    var myGen = volumeAnimateGeneration;\n    btnVolumeAnimate.disabled = true;\n    if (btnVolumeGenerate) btnVolumeGenerate.disabled = true;\n    volumeGifDataUrls = new Array(n);\n    volumeGifsKey = null;\n    montageDisplayMode = \"volumes\";\n    showVolumesInMontage();\n    var i = 0;\n    function step() {\n      if (myGen !== volumeAnimateGeneration) return;\n      if (i >= n) {\n        volumeGifsKey = key;\n        setVolumeStatus(\"\", false);\n        syncVolumeExploreButtons();\n        return;\n      }\n      setVolumeStatus(\"GIF \" + (i + 1) + \" / \" + n + \"…\", false);\n      postVolumeAnimateCell(volumeCacheId, i)\n        .then(function(j) {\n          if (myGen !== volumeAnimateGeneration) return;\n          if (!j || !j.image) {\n            syncVolumeExploreButtons();\n            return;\n          }\n          var url = \"data:image/gif;base64,\" + j.image;\n          volumeGifDataUrls[i] = url;\n          if (i < montageCells.length) montageCells[i].img.src = url;\n          i++;\n          step();\n        })\n        .catch(function() {\n          if (myGen === volumeAnimateGeneration) {\n            setVolumeStatus(\"Request failed.\", false);\n          }\n          syncVolumeExploreButtons();\n        });\n    }\n    step();\n  }\n\n  if (showVolumeExplorer && btnVolumeGenerate) {\n    btnVolumeGenerate.addEventListener(\"click\", function() {\n      if (!plotHasScatterData()) return;\n      if (!lastMontageRows.length) {\n        ensureHighlightTrace();\n        var picked = pickRandomMontageItemsFilled(neighborK);\n        if (!picked.length) return;\n        montageInner.classList.remove(\"cryo-dash-montage-inner--disabled\");\n        gridSizeSelect.disabled = false;\n        updateMontage(picked);\n      }\n      if (!lastMontageRows.length) return;\n      var key = montageRowsOrderKey();\n      btnVolumeGenerate.disabled = true;\n      if (btnVolumeAnimate) btnVolumeAnimate.disabled = true;\n      setVolumeStatus(\"Decoding volumes and rendering (ChimeraX)…\", true);\n      postVolumeStatic()\n        .then(function(j) {\n          if (!j || !j.images || !j.volume_cache_id) {\n            syncVolumeExploreButtons();\n            return;\n          }\n          volumeStaticDataUrls = j.images.map(function(b) { return \"data:image/png;base64,\" + b; });\n          volumeStaticKey = key;\n          volumeGifDataUrls = null;\n          volumeGifsKey = null;\n          volumeCacheId = j.volume_cache_id;\n          showVolumesInMontage();\n          setVolumeStatus(\"\", false);\n        })\n        .catch(function() {\n          setVolumeStatus(\"Request failed.\", false);\n        })\n        .then(function() { syncVolumeExploreButtons(); });\n    });\n  }\n\n  if (showVolumeExplorer && btnVolumeAnimate) {\n    btnVolumeAnimate.addEventListener(\"click\", function() {\n      runVolumeAnimateSequential();\n    });\n  }\n\n  function scatterTraceColorMode() {\n    var meta = gd.layout && gd.layout.meta;\n    var m = meta && meta.cdrgn_color_mode;\n    if (m === \"discrete\" || m === \"continuous\") return m;\n    var mc = gd.data && gd.data[0] && gd.data[0].marker && gd.data[0].marker.color;\n    if (Array.isArray(mc) && mc.length && typeof mc[0] === \"string\" && /^#/.test(String(mc[0]))) {\n      return \"discrete\";\n    }\n    return \"continuous\";\n  }\n\n  function traceCustomdataColorDisp(ti) {\n    var cd = gd.data[0].customdata;\n    if (!cd || ti < 0 || ti >= cd.length) return null;\n    var row = cd[ti];\n    if (row && row.length > 2 && row[2] != null && row[2] !== \"\") return row[2];\n    return null;\n  }\n\n  /** Parse #rgb / #rrggbb → {r,g,b} or null. */\n  function parseMarkerHexRgb(hex) {\n    if (typeof hex !== \"string\") return null;\n    var h = hex.trim();\n    if (h.charAt(0) !== \"#\") return null;\n    h = h.slice(1);\n    var r;\n    var g;\n    var b;\n    if (h.length === 3) {\n      r = parseInt(h.charAt(0) + h.charAt(0), 16);\n      g = parseInt(h.charAt(1) + h.charAt(1), 16);\n      b = parseInt(h.charAt(2) + h.charAt(2), 16);\n    } else if (h.length === 6) {\n      r = parseInt(h.slice(0, 2), 16);\n      g = parseInt(h.slice(2, 4), 16);\n      b = parseInt(h.slice(4, 6), 16);\n    } else {\n      return null;\n    }\n    if (!isFinite(r) || !isFinite(g) || !isFinite(b)) return null;\n    return { r: r, g: g, b: b };\n  }\n\n  /**\n   * k-means / discrete ChimeraX colours: bright pastel cell fill (blend toward white) plus\n   * a darker saturated tint for the covariate line so it stays readable on the light chip.\n   */\n  function discreteLabelMontageStyles(hex) {\n    var rgb = parseMarkerHexRgb(hex);\n    if (!rgb) return { bg: \"\", covarColor: \"\" };\n    var r = rgb.r;\n    var g = rgb.g;\n    var b = rgb.b;\n    var towardWhite = 0.5;\n    var rf = Math.round(r * (1 - towardWhite) + 255 * towardWhite);\n    var gf = Math.round(g * (1 - towardWhite) + 255 * towardWhite);\n    var bf = Math.round(b * (1 - towardWhite) + 255 * towardWhite);\n    rf = Math.max(0, Math.min(255, rf));\n    gf = Math.max(0, Math.min(255, gf));\n    bf = Math.max(0, Math.min(255, bf));\n    var textDim = 0.46;\n    var rt = Math.max(0, Math.min(255, Math.round(r * textDim)));\n    var gt = Math.max(0, Math.min(255, Math.round(g * textDim)));\n    var bt = Math.max(0, Math.min(255, Math.round(b * textDim)));\n    return {\n      bg: \"rgb(\" + rf + \",\" + gf + \",\" + bf + \")\",\n      covarColor: \"rgb(\" + rt + \",\" + gt + \",\" + bt + \")\"\n    };\n  }\n\n  function discreteMontageSortKey(ti) {\n    var d = traceCustomdataColorDisp(ti);\n    if (d == null) return { n: NaN, s: \"\" };\n    if (typeof d === \"number\" && isFinite(d)) return { n: d, s: String(d) };\n    var sn = String(d);\n    var pn = parseFloat(sn);\n    if (sn !== \"\" && isFinite(pn) && String(pn) === sn) return { n: pn, s: sn };\n    return { n: NaN, s: sn };\n  }\n\n  function buildTraceMap() {\n    if (!preloaded || !gd.data || !gd.data[0]) return;\n    var cd = gd.data[0].customdata;\n    var tm = [];\n    for (var i = 0; i < cd.length; i++) {\n      var row = cd[i][1];\n      if (preloaded.rows.has(row)) {\n        tm.push({ti: i, src: preloaded.rowToSrc.get(row), row: row});\n      }\n    }\n    preloaded.traceMap = tm;\n  }\n\n  function showRandomPreloaded() {\n    if (!preloaded || !preloaded.traceMap) return;\n    /* Only sample from cached rows so first \"View images\" never picks uncached (blank) cells. */\n    var pool = (activePool && activePool.length) ? activePool : preloaded.traceMap;\n    if (!pool.length) return;\n    var shuffled = pool.slice();\n    shuffleInPlace(shuffled);\n    updateMontage(shuffled.slice(0, Math.min(neighborK, shuffled.length)));\n  }\n\n  function updateMontage(nbs) {\n    nbs = nbs.slice();\n    var newOrdered = nbs.map(function(x) { return x.row; }).join(\",\");\n    var oldOrdered = lastMontageRows.join(\",\");\n    var newStable = nbs.map(function(x) { return x.row; }).slice().sort(function(a, b) { return a - b; }).join(\",\");\n    var oldStable = lastMontageRows.length\n      ? lastMontageRows.slice().sort(function(a, b) { return a - b; }).join(\",\")\n      : \"\";\n    if (newOrdered !== oldOrdered || newStable !== oldStable) {\n      invalidateVolumeArtifacts();\n    }\n    var colorCol = sc.value;\n    var colorColLabel = covariateDisplayMap[colorCol] || colorCol;\n    var markerColors = gd.data && gd.data[0] && gd.data[0].marker ? gd.data[0].marker.color : null;\n    var hasColor = colorCol !== \"none\" && Array.isArray(markerColors);\n    var colorMode = hasColor ? scatterTraceColorMode() : \"continuous\";\n    var cmin = Infinity;\n    var cmax = -Infinity;\n    if (hasColor && colorMode === \"continuous\") {\n      for (var ci = 0; ci < markerColors.length; ci++) {\n        var vci = markerColors[ci];\n        if (typeof vci === \"number\" && isFinite(vci)) {\n          if (vci < cmin) cmin = vci;\n          if (vci > cmax) cmax = vci;\n        }\n      }\n    }\n    if (hasColor && colorMode === \"discrete\") {\n      nbs = nbs.slice().sort(function(a, b) {\n        var ka = discreteMontageSortKey(a.ti);\n        var kb = discreteMontageSortKey(b.ti);\n        if (isFinite(ka.n) && isFinite(kb.n) && ka.n !== kb.n) return ka.n - kb.n;\n        if (ka.s !== kb.s) return ka.s < kb.s ? -1 : ka.s > kb.s ? 1 : 0;\n        return a.row - b.row;\n      });\n    } else if (hasColor) {\n      nbs = nbs.slice().sort(function(a, b) {\n        return markerColors[a.ti] - markerColors[b.ti];\n      });\n    } else {\n      var xs = gd.data && gd.data[0] ? gd.data[0].x : null;\n      nbs = nbs.slice().sort(function(a, b) {\n        var ax = xs ? xs[a.ti] : 0;\n        var bx = xs ? xs[b.ti] : 0;\n        if (ax !== bx) return ax - bx;\n        return a.row - b.row;\n      });\n    }\n    for (var i = 0; i < montageCells.length; i++) {\n      if (i < nbs.length) {\n        montageCells[i].img.src = nbs[i].src || \"\";\n        montageCells[i].idx.textContent = \"idx \" + nbs[i].row;\n        if (hasColor) {\n          var ti = nbs[i].ti;\n          var dispVal = traceCustomdataColorDisp(ti);\n          if (dispVal == null && colorMode === \"continuous\") {\n            var vmc = markerColors[ti];\n            dispVal = typeof vmc === \"number\" && isFinite(vmc) ? vmc : vmc;\n          }\n          var dispStr = dispVal == null ? \"—\" : (\n            typeof dispVal === \"number\" && isFinite(dispVal) ? dispVal.toFixed(2) : String(dispVal)\n          );\n          montageCells[i].covar.textContent = colorColLabel + \"=\" + dispStr;\n          if (colorMode === \"discrete\") {\n            var hexCol = markerColors[ti];\n            var dStyles = discreteLabelMontageStyles(String(hexCol));\n            montageCells[i].cell.style.background = dStyles.bg;\n            montageCells[i].covar.style.color = dStyles.covarColor || \"\";\n          } else {\n            montageCells[i].covar.style.color = \"\";\n            var val = markerColors[ti];\n            var t = cmax > cmin && typeof val === \"number\" && isFinite(val)\n              ? (val - cmin) / (cmax - cmin)\n              : 0.5;\n            montageCells[i].cell.style.background = covariateScaleCSS(t);\n          }\n        } else {\n          montageCells[i].covar.textContent = \"\";\n          montageCells[i].covar.style.color = \"\";\n          montageCells[i].cell.style.background = \"\";\n        }\n      } else {\n        montageCells[i].img.src = \"\";\n        montageCells[i].idx.textContent = \"\";\n        montageCells[i].covar.textContent = \"\";\n        montageCells[i].covar.style.color = \"\";\n        montageCells[i].cell.style.background = \"\";\n      }\n    }\n    if (highlightTraceAdded && gd.data && gd.data[0]) {\n      var nx = [], ny = [], txt = [];\n      for (var k = 0; k < nbs.length; k++) {\n        nx.push(gd.data[0].x[nbs[k].ti]);\n        ny.push(gd.data[0].y[nbs[k].ti]);\n        txt.push(labels[k]);\n      }\n      var restyleData = {x: [nx], y: [ny], text: [txt]};\n      if (hasColor) {\n        var colorVals = [];\n        for (var k = 0; k < nbs.length; k++) colorVals.push(markerColors[nbs[k].ti]);\n        restyleData[\"marker.color\"] = [colorVals];\n        if (colorMode === \"continuous\") {\n          restyleData[\"marker.colorscale\"] = [selectedScatterPalette()];\n          restyleData[\"marker.cmin\"] = cmin;\n          restyleData[\"marker.cmax\"] = cmax;\n        }\n        restyleData[\"marker.line.color\"] = [\"#fff\"];\n        restyleData[\"marker.line.width\"] = [1.5];\n      } else {\n        restyleData[\"marker.color\"] = [ACCENT];\n        restyleData[\"marker.line.width\"] = [0];\n      }\n      queueHighlightRestyle(restyleData);\n    }\n    lastMontageRows = [];\n    for (var mi = 0; mi < nbs.length; mi++) {\n      lastMontageRows.push(nbs[mi].row);\n    }\n    if (montageDisplayMode === \"volumes\") {\n      var vkey = montageRowsOrderKey();\n      if (volumeStaticDataUrls && volumeStaticKey === vkey && volumeStaticDataUrls.length) {\n        showVolumesInMontage();\n      } else {\n        syncVolumeExploreButtons();\n      }\n    } else {\n      syncVolumeExploreButtons();\n    }\n  }\n\n  /** After color-only scatter reload: same particles, pad from lasso pool or full cache if grid needs more. */\n  function restoreMontageAfterScatterReload() {\n    if (!preloaded || !preloaded.traceMap) return;\n    var rowToItem = new Map();\n    for (var ri = 0; ri < preloaded.traceMap.length; ri++) {\n      var it0 = preloaded.traceMap[ri];\n      rowToItem.set(it0.row, it0);\n    }\n    var want = neighborK;\n    var items = [];\n    if (lastMontageRows && lastMontageRows.length) {\n      for (var i = 0; i < lastMontageRows.length && items.length < want; i++) {\n        var found = rowToItem.get(lastMontageRows[i]);\n        if (found) items.push(found);\n      }\n    }\n    var poolItems = (activePool && activePool.length) ? activePool : preloaded.traceMap;\n    if (items.length < want && poolItems.length) {\n      var used = new Set();\n      for (var u = 0; u < items.length; u++) used.add(items[u].row);\n      var extras = [];\n      for (var pi = 0; pi < poolItems.length; pi++) {\n        if (!used.has(poolItems[pi].row)) extras.push(poolItems[pi]);\n      }\n      for (var ei = extras.length - 1; ei > 0; ei--) {\n        var j = Math.floor(Math.random() * (ei + 1));\n        var tmp = extras[ei]; extras[ei] = extras[j]; extras[j] = tmp;\n      }\n      for (var k = 0; k < extras.length && items.length < want; k++) items.push(extras[k]);\n    }\n    if (items.length) {\n      updateMontage(items);\n    } else if (activePool && activePool.length >= neighborK) {\n      showRandomFromPool();\n    } else {\n      showRandomPreloaded();\n    }\n  }\n\n  /** After grid size change: keep current rows where possible; add more only from lasso pool if active, else full cache. */\n  function refillMontageForNewGridSize() {\n    var want = neighborK;\n    if (!preloaded || !preloaded.traceMap) {\n      if (!plotHasScatterData() || !lastMontageRows.length) return;\n      ensureHighlightTrace();\n      var picked = pickRandomMontageItemsFilled(want);\n      if (picked.length) updateMontage(picked);\n      return;\n    }\n    var poolItems = (activePool && activePool.length) ? activePool : preloaded.traceMap;\n    if (!poolItems.length) return;\n    var byRow = new Map();\n    for (var pi = 0; pi < poolItems.length; pi++) {\n      byRow.set(poolItems[pi].row, poolItems[pi]);\n    }\n    var items = [];\n    if (lastMontageRows && lastMontageRows.length) {\n      for (var i = 0; i < lastMontageRows.length && items.length < want; i++) {\n        var it = byRow.get(lastMontageRows[i]);\n        if (it) items.push(it);\n      }\n    }\n    if (items.length < want) {\n      var used2 = new Set();\n      for (var u2 = 0; u2 < items.length; u2++) used2.add(items[u2].row);\n      var extras2 = [];\n      for (var ex = 0; ex < poolItems.length; ex++) {\n        if (!used2.has(poolItems[ex].row)) extras2.push(poolItems[ex]);\n      }\n      for (var ei2 = extras2.length - 1; ei2 > 0; ei2--) {\n        var j2 = Math.floor(Math.random() * (ei2 + 1));\n        var t2 = extras2[ei2]; extras2[ei2] = extras2[j2]; extras2[j2] = t2;\n      }\n      for (var kk = 0; kk < extras2.length && items.length < want; kk++) {\n        items.push(extras2[kk]);\n      }\n    }\n    if (items.length) {\n      updateMontage(items);\n    } else if (poolItems.length >= want) {\n      if (activePool && activePool.length) showRandomFromPool();\n      else showRandomPreloaded();\n    }\n  }\n\n  /* ---------- rendering overlay ---------- */\n  function cancelPendingScatterAfterPlot() {\n    if (pendingScatterAfterPlot) {\n      gd.removeListener(\"plotly_afterplot\", pendingScatterAfterPlot);\n      pendingScatterAfterPlot = null;\n    }\n  }\n  function clearScatterPlotWatchdog() {\n    if (scatterPlotWatchdog) { clearTimeout(scatterPlotWatchdog); scatterPlotWatchdog = null; }\n  }\n  function scatterColorByIsDiscrete() {\n    /* Matches ``scatter_json``: only ``labels`` uses ChimeraX discrete colours (no sequential palette). */\n    return sc.value === \"labels\";\n  }\n\n  function syncScatterPaletteFieldset() {\n    if (!paletteFieldset) return;\n    var rendering = !!(overlay && overlay.classList.contains(\"cryo-plot-rendering-overlay--show\"));\n    var hasColor = sc.value && sc.value !== \"none\";\n    var suppress = rendering || !hasColor || scatterColorByIsDiscrete();\n    paletteFieldset.classList.toggle(\"scatter-palette-radios--suppressed\", suppress);\n  }\n  function setRendering(on) {\n    if (overlay) {\n      overlay.classList.toggle(\"cryo-plot-rendering-overlay--show\", on);\n      overlay.setAttribute(\"aria-hidden\", on ? \"false\" : \"true\");\n    }\n    syncScatterPaletteFieldset();\n  }\n\n  /* ---------- lasso / selection state (shared by scatter load + events) ---------- */\n  var activePool = null;\n  var lassoSelectedRowSet = null;\n  var lassoSelectionDebounceTimer = null;\n  var LASSO_SELECTION_DEBOUNCE_MS = 200;\n  var highlightRestyleRaf = null;\n  var pendingHighlightRestyle = null;\n\n  function applyPreselectedTraceIndices() {\n    var meta = gd.layout && gd.layout.meta;\n    var pre = meta && meta.cdrgn_preselected;\n    if (!pre || !pre.length) return;\n    try {\n      Plotly.restyle(gd, { selectedpoints: [pre] }, [0]);\n    } catch (err) {\n      console.error(err);\n    }\n  }\n\n  function applySavedSelectionToCurrentTrace() {\n    if (!gd || !gd.data || !gd.data[0] || !gd.data[0].customdata) return;\n    var rows = saveSelectionRows && saveSelectionRows.length ? saveSelectionRows : [];\n    if (!rows.length) {\n      try { Plotly.restyle(gd, { selectedpoints: [null] }, [0]); } catch (err) {}\n      lassoSelectedRowSet = null;\n      return;\n    }\n    var rowSet = new Set(rows);\n    var cd = gd.data[0].customdata;\n    var selected = [];\n    for (var i = 0; i < cd.length; i++) {\n      var row = cd[i] && cd[i].length > 1 ? cd[i][1] : null;\n      if (rowSet.has(row)) selected.push(i);\n    }\n    try {\n      Plotly.restyle(gd, { selectedpoints: [selected] }, [0]);\n    } catch (err) {\n      console.error(err);\n    }\n    lassoSelectedRowSet = new Set();\n    for (var si = 0; si < selected.length; si++) {\n      var r = cd[selected[si]][1];\n      lassoSelectedRowSet.add(r);\n    }\n  }\n\n  /* ---------- highlight trace ---------- */\n  function ensureHighlightTrace() {\n    if (highlightTraceAdded) return;\n    highlightTraceAdded = true;\n    Plotly.addTraces(gd, [{\n      x: [], y: [],\n      mode: \"markers+text\",\n      text: [],\n      textposition: \"middle center\",\n      textfont: {size: 9, color: \"#fff\", family: \"Georgia, 'Times New Roman', serif\"},\n      marker: {size: 15, color: \"#c4703a\", line: {width: 0}},\n      hoverinfo: \"skip\",\n      showlegend: false\n    }]);\n  }\n\n  /* ---------- scatter load ---------- */\n  function loadPlot(axesChanged) {\n    var gen = ++scatterLoadGeneration;\n    var preservedDragMode = (\n      gd && gd.layout && gd.layout.dragmode\n    ) ? String(gd.layout.dragmode) : \"\";\n    var hasActiveSelection = !!(saveSelectionRows && saveSelectionRows.length);\n    suppressSelectionEvents = true;\n    highlightTraceAdded = false;\n    cancelLassoSelectionDebounce();\n    cancelPendingHighlightRestyle();\n    cancelPendingScatterAfterPlot();\n    clearScatterPlotWatchdog();\n    if (plotStatus) plotStatus.textContent = \"\";\n    setRendering(true);\n    scatterPlotWatchdog = setTimeout(function() {\n      scatterPlotWatchdog = null;\n      if (!overlay || !overlay.classList.contains(\"cryo-plot-rendering-overlay--show\")) return;\n      cancelPendingScatterAfterPlot();\n      setRendering(false);\n      suppressSelectionEvents = false;\n      if (plotStatus) plotStatus.textContent = \"Plot took too long — try a hard refresh.\";\n    }, SCATTER_PLOT_TIMEOUT_MS);\n    var x = sx.value, y = sy.value, c = sc.value;\n    var q = \"x=\" + encodeURIComponent(x)\n      + \"&y=\" + encodeURIComponent(y)\n      + \"&color=\" + encodeURIComponent(c)\n      + \"&marker_size=2\"\n      + \"&palette=\" + encodeURIComponent(selectedScatterPalette());\n    if (preselectRowsForNextFetch.length) {\n      q += \"&preselect_rows=\" + preselectRowsForNextFetch.map(Number).join(\",\");\n    }\n    requestAnimationFrame(function() {\n      requestAnimationFrame(function() {\n        fetch(\"{{ url_for('api_scatter') }}?\" + q)\n          .then(function(r) {\n            return r.text().then(function(text) {\n              var j;\n              try { j = JSON.parse(text); }\n              catch (e) { throw new Error(\"Scatter API did not return JSON\"); }\n              if (!r.ok) throw new Error(j.error || r.statusText);\n              return j;\n            });\n          })\n          .then(function(fig) {\n            fig.layout.title = \"\";\n            fig.layout.margin = Object.assign(fig.layout.margin || {}, {t: 16});\n            var nextDragMode = preservedDragMode;\n            if (hasActiveSelection) {\n              if (nextDragMode !== \"lasso\" && nextDragMode !== \"select\") {\n                nextDragMode = \"select\";\n              }\n            }\n            if (nextDragMode) {\n              fig.layout.dragmode = nextDragMode;\n            }\n            var axFont = {size: 15, family: \"Barlow, sans-serif\", color: \"#243b53\"};\n            fig.layout.xaxis = Object.assign(fig.layout.xaxis || {}, {title: {text: x, font: axFont}});\n            fig.layout.yaxis = Object.assign(fig.layout.yaxis || {}, {title: {text: y, font: axFont}});\n            if (/^umap/i.test(x)) fig.layout.xaxis.showticklabels = false;\n            if (/^umap/i.test(y)) fig.layout.yaxis.showticklabels = false;\n            function finishScatterDraw() {\n              if (gen !== scatterLoadGeneration) return;\n              cancelPendingScatterAfterPlot();\n              wireUpPlotlyEvents();\n              suppressSelectionEvents = true;\n              renderedScatterAxes = {x: x, y: y};\n              clearScatterPlotWatchdog();\n              setRendering(false);\n              buildTraceMap();\n              updateParticleSelFieldset();\n              if (preselectRowsForNextFetch.length) {\n                saveSelectionRows = preselectRowsForNextFetch.slice();\n                updateParticleSelFieldset();\n                applyPreselectedTraceIndices();\n                preselectRowsForNextFetch = [];\n              }\n              applySavedSelectionToCurrentTrace();\n              if (imagesViewEnabled && preloaded && preloaded.traceMap) {\n                if (lassoSelectedRowSet && lassoSelectedRowSet.size) {\n                  activePool = preloaded.traceMap.filter(function(item) {\n                    return lassoSelectedRowSet.has(item.row);\n                  });\n                  if (preloadStatus) {\n                    if (activePool.length) {\n                      preloadStatus.textContent = activePool.length + \" of \" + preloaded.traceMap.length\n                        + \" cached images in selection.\";\n                    } else {\n                      preloadStatus.textContent = preloaded.traceMap.length + \" images cached.\";\n                    }\n                  }\n                }\n                restoreMontageAfterScatterReload();\n              } else if (!imagesViewEnabled) {\n                if (lastMontageRows.length) {\n                  ensureHighlightTrace();\n                  var keepItems = [];\n                  for (var li = 0; li < lastMontageRows.length; li++) {\n                    var itKeep = montageItemForRow(lastMontageRows[li]);\n                    if (itKeep) keepItems.push(itKeep);\n                  }\n                  if (keepItems.length) updateMontage(keepItems);\n                } else {\n                  updateMontage([]);\n                }\n              }\n              if (showVolumeExplorer) syncVolumeExploreButtons();\n              syncScatterControlsAlignment();\n              requestAnimationFrame(function() {\n                try { Plotly.Plots.resize(gd); } catch (e) {}\n              });\n              setTimeout(function() { suppressSelectionEvents = false; }, 0);\n            }\n            var opts = {responsive: true};\n            var p;\n            try {\n              if (!gd.data || gd.data.length === 0) {\n                p = Plotly.newPlot(gd, fig.data, fig.layout, opts);\n              } else {\n                p = Plotly.react(gd, fig.data, fig.layout, opts);\n              }\n            } catch (err) { throw err; }\n            pendingScatterAfterPlot = finishScatterDraw;\n            gd.on(\"plotly_afterplot\", pendingScatterAfterPlot);\n            setTimeout(function() {\n              if (gen !== scatterLoadGeneration) return;\n              if (pendingScatterAfterPlot && gd.data && gd.data.length) finishScatterDraw();\n            }, 800);\n            if (p && typeof p.then === \"function\") {\n              return p.catch(function(err) { cancelPendingScatterAfterPlot(); throw err; });\n            }\n            return Promise.resolve();\n          })\n          .catch(function(e) {\n            console.error(e);\n            cancelPendingScatterAfterPlot();\n            clearScatterPlotWatchdog();\n            setRendering(false);\n            suppressSelectionEvents = false;\n            if (plotStatus) plotStatus.textContent = e.message || \"Could not load scatter.\";\n          });\n      });\n    });\n  }\n\n  function cancelLassoSelectionDebounce() {\n    if (lassoSelectionDebounceTimer) {\n      clearTimeout(lassoSelectionDebounceTimer);\n      lassoSelectionDebounceTimer = null;\n    }\n  }\n\n  function cancelPendingHighlightRestyle() {\n    if (highlightRestyleRaf != null) {\n      cancelAnimationFrame(highlightRestyleRaf);\n      highlightRestyleRaf = null;\n    }\n    pendingHighlightRestyle = null;\n  }\n\n  /** Copy indices immediately — Plotly may reuse the event object on the next tick. */\n  function snapshotSelectedPoints(ev) {\n    if (!ev || !ev.points || !ev.points.length) return [];\n    var pts = ev.points;\n    var out = new Array(pts.length);\n    for (var i = 0; i < pts.length; i++) {\n      var p = pts[i];\n      out[i] = {curveNumber: p.curveNumber, pointIndex: p.pointIndex};\n    }\n    return out;\n  }\n\n  function snapshotRowsFromPoints(ev) {\n    var set = new Set();\n    if (ev && ev.points) {\n      for (var i = 0; i < ev.points.length; i++) {\n        var p = ev.points[i];\n        if (p.curveNumber !== 0) continue;\n        if (p.customdata != null && p.customdata.length > 1) {\n          set.add(p.customdata[1]);\n        }\n      }\n    }\n    return Array.from(set);\n  }\n\n  function queueHighlightRestyle(restyleData) {\n    pendingHighlightRestyle = restyleData;\n    if (highlightRestyleRaf != null) return;\n    highlightRestyleRaf = requestAnimationFrame(function() {\n      highlightRestyleRaf = null;\n      var payload = pendingHighlightRestyle;\n      pendingHighlightRestyle = null;\n      if (!payload || !highlightTraceAdded || !gd.data || !gd.data[0]) return;\n      try {\n        Plotly.restyle(gd, payload, [1]);\n      } catch (err) {\n        console.error(err);\n      }\n    });\n  }\n\n  function findKNearestInPool(px, py, k) {\n    var items = activePool || (preloaded && preloaded.traceMap) || [];\n    if (!items.length) return [];\n    var xs = gd.data[0].x, ys = gd.data[0].y;\n    var best = [];\n    for (var j = 0; j < items.length; j++) {\n      var ti = items[j].ti;\n      var ddx = xs[ti] - px, ddy = ys[ti] - py;\n      var d2 = ddx * ddx + ddy * ddy;\n      if (best.length < k) {\n        best.push({j: j, d: d2});\n        if (best.length === k) best.sort(function(a, b) { return a.d - b.d; });\n      } else if (d2 < best[k - 1].d) {\n        best[k - 1] = {j: j, d: d2};\n        best.sort(function(a, b) { return a.d - b.d; });\n      }\n    }\n    return best.map(function(b) { return items[b.j]; });\n  }\n\n  /* ---------- plot events ---------- */\n  var plotlyEventsWired = false;\n  function wireUpPlotlyEvents() {\n    if (plotlyEventsWired) return;\n    plotlyEventsWired = true;\n    ensureHighlightTrace();\n    gd.on(\"plotly_click\", function(ev) {\n      if (!imagesViewEnabled || !preloaded || !preloaded.traceMap) return;\n      if (!ev.points || !ev.points.length) return;\n      var pt = ev.points[0];\n      if (pt.curveNumber !== 0) return;\n      var nbs = findKNearestInPool(pt.x, pt.y, neighborK);\n      if (nbs.length) updateMontage(nbs);\n    });\n    function applyLassoSelectionFromSnapshot(snap) {\n      if (!preloaded || !preloaded.traceMap) return;\n      if (!snap.length) {\n        activePool = null;\n        lassoSelectedRowSet = null;\n        if (preloadStatus) preloadStatus.textContent = preloaded.traceMap.length + \" images cached.\";\n        return;\n      }\n      var selectedTi = new Set();\n      for (var i = 0; i < snap.length; i++) {\n        if (snap[i].curveNumber === 0) selectedTi.add(snap[i].pointIndex);\n      }\n      activePool = preloaded.traceMap.filter(function(item) {\n        return selectedTi.has(item.ti);\n      });\n      lassoSelectedRowSet = new Set();\n      for (var lp = 0; lp < activePool.length; lp++) {\n        lassoSelectedRowSet.add(activePool[lp].row);\n      }\n      var msg = activePool.length + \" of \" + preloaded.traceMap.length + \" cached images in selection\";\n      if (preloadStatus) preloadStatus.textContent = msg + \".\";\n      if (activePool.length) {\n        showRandomFromPool();\n      }\n    }\n\n    gd.on(\"plotly_selected\", function(ev) {\n      if (suppressSelectionEvents) return;\n      var snap = snapshotSelectedPoints(ev);\n      var rowsSnap = snapshotRowsFromPoints(ev);\n      cancelLassoSelectionDebounce();\n        lassoSelectionDebounceTimer = setTimeout(function() {\n        lassoSelectionDebounceTimer = null;\n        saveSelectionRows = rowsSnap;\n        updateParticleSelFieldset();\n        if (imagesViewEnabled && preloaded && preloaded.traceMap) {\n          applyLassoSelectionFromSnapshot(snap);\n        }\n      }, LASSO_SELECTION_DEBOUNCE_MS);\n    });\n    gd.on(\"plotly_deselect\", function() {\n      if (suppressSelectionEvents) return;\n      cancelLassoSelectionDebounce();\n      saveSelectionRows = [];\n      updateParticleSelFieldset();\n      activePool = null;\n      lassoSelectedRowSet = null;\n      if (imagesViewEnabled && preloaded && preloadStatus) {\n        preloadStatus.textContent = preloaded.traceMap.length + \" images cached.\";\n      }\n    });\n  }\n\n  function showRandomFromPool() {\n    var pool = (activePool || (preloaded && preloaded.traceMap) || []).slice();\n    if (pool.length < neighborK) return;\n    for (var i = pool.length - 1; i > 0; i--) {\n      var j = Math.floor(Math.random() * (i + 1));\n      var tmp = pool[i]; pool[i] = pool[j]; pool[j] = tmp;\n    }\n    updateMontage(pool.slice(0, neighborK));\n  }\n\n  function triggerRedraw(preserveSelectionAndMontage) {\n    var axesChanged = sx.value !== renderedScatterAxes.x || sy.value !== renderedScatterAxes.y;\n    var keepState = !!preserveSelectionAndMontage && !axesChanged;\n    if (keepState) {\n      /* Re-apply selection highlight after color-only redraw (keep URI size bounded). */\n      preselectRowsForNextFetch = (saveSelectionRows && saveSelectionRows.length && saveSelectionRows.length <= 5000)\n        ? saveSelectionRows.slice()\n        : [];\n    } else {\n      saveSelectionRows = [];\n      preselectRowsForNextFetch = [];\n      activePool = null;\n      lassoSelectedRowSet = null;\n      lastMontageRows = [];\n    }\n    updateParticleSelFieldset();\n    invalidateVolumeArtifacts();\n    if (axesChanged) {\n      imagesViewEnabled = false;\n      preloaded = null;\n      montageInner.classList.add(\"cryo-dash-montage-inner--disabled\");\n      gridSizeSelect.disabled = true;\n      if (preloadStatus) {\n        preloadStatus.textContent = \"First click builds image cache for these plot axes before displaying images.\";\n      }\n    }\n    cancelLassoSelectionDebounce();\n    cancelPendingHighlightRestyle();\n    plotlyEventsWired = false;\n    loadPlot(axesChanged);\n  }\n\n  function saveInverseChecked() {\n    var el = document.getElementById(\"save-inverse\");\n    return el && el.checked;\n  }\n\n  function openSelectionFileBrowser(startDir) {\n    if (!selFileBrowserPanel || !selFbList || !selFbPath) return;\n    if (selFbSaveName && !String(selFbSaveName.value || \"\").trim()) {\n      selFbSaveName.value = \"indices.pkl\";\n    }\n    selFileBrowserPanel.hidden = false;\n    selFileBrowserPanel.setAttribute(\"aria-hidden\", \"false\");\n    loadSelectionFileBrowserDir(startDir || \"\");\n  }\n\n  function closeSelectionFileBrowser() {\n    if (!selFileBrowserPanel) return;\n    selFileBrowserPanel.hidden = true;\n    selFileBrowserPanel.setAttribute(\"aria-hidden\", \"true\");\n    selFbCurrentDir = null;\n  }\n\n  function normalizedSelectionBasename() {\n    var raw = String((selFbSaveName && selFbSaveName.value) || \"\").trim();\n    if (!raw) raw = \"indices.pkl\";\n    if (raw.indexOf(\"/\") >= 0 || raw.indexOf(\"\\\\\") >= 0) return null;\n    if (!/\\.pkl$/i.test(raw)) raw += \".pkl\";\n    var base = raw.replace(/\\.pkl$/i, \"\");\n    return base || \"indices\";\n  }\n\n  function loadSelectionFileBrowserDir(dir) {\n    if (!selFbList || !selFbPath) return;\n    selFbList.innerHTML = \"<li class='cryo-file-browser-empty'>Loading…</li>\";\n    var q = dir ? (\"?dir=\" + encodeURIComponent(dir)) : \"\";\n    fetch(\"{{ url_for('api_list_server_files') }}\" + q)\n      .then(function(r) { return r.json(); })\n      .then(function(j) {\n        if (!j.ok) {\n          selFbList.innerHTML = \"<li class='cryo-file-browser-empty'>\" + (j.error || \"Error\") + \"</li>\";\n          return;\n        }\n        selFbCurrentDir = j.dir;\n        selFbPath.textContent = j.dir;\n        selFbPath.title = j.dir;\n        selFbList.innerHTML = \"\";\n        if (!j.entries || !j.entries.length) {\n          selFbList.innerHTML = \"<li class='cryo-file-browser-empty'>No entries here</li>\";\n          return;\n        }\n        j.entries.forEach(function(ent) {\n          var li = document.createElement(\"li\");\n          var icon = document.createElement(\"span\");\n          icon.className = \"fb-icon\";\n          icon.textContent = ent.type === \"dir\" ? \"\\uD83D\\uDCC1\" : \"\\uD83D\\uDCC4\";\n          var name = document.createElement(\"span\");\n          name.className = \"fb-name\";\n          name.textContent = ent.name;\n          li.appendChild(icon);\n          li.appendChild(name);\n          if (ent.type === \"dir\") {\n            li.addEventListener(\"click\", function() {\n              loadSelectionFileBrowserDir(j.dir + \"/\" + ent.name);\n            });\n          } else {\n            li.addEventListener(\"click\", function() {\n              if (selFbSaveName) selFbSaveName.value = ent.name;\n            });\n          }\n          selFbList.appendChild(li);\n        });\n      })\n      .catch(function() {\n        selFbList.innerHTML = \"<li class='cryo-file-browser-empty'>Could not list directory</li>\";\n      });\n  }\n\n  function saveSelectionViaBrowser() {\n    var status = document.getElementById(\"save-status\");\n    if (!selFbCurrentDir) {\n      status.textContent = \"Choose a destination folder first.\";\n      return;\n    }\n    var basename = normalizedSelectionBasename();\n    if (!basename) {\n      status.textContent = \"Filename cannot contain path separators.\";\n      return;\n    }\n    closeSelectionFileBrowser();\n    postSaveSelection({ force: false, sel_dir: selFbCurrentDir, basename: basename });\n  }\n\n  function postSaveSelection(payload) {\n    var status = document.getElementById(\"save-status\");\n    status.textContent = \"\";\n    status.title = \"\";\n    if (!saveSelectionRows.length) {\n      status.textContent = \"Select particles on the plot before saving.\";\n      status.title = status.textContent;\n      return;\n    }\n    payload.rows = saveSelectionRows;\n    payload.save_inverse = saveInverseChecked();\n    fetch(\"{{ url_for('api_save_selection') }}\", {\n      method: \"POST\",\n      headers: { \"Content-Type\": \"application/json\" },\n      body: JSON.stringify(payload)\n    })\n      .then(function(r) { return r.json().then(function(j) { return { ok: r.ok, j: j }; }); })\n      .then(function(res) {\n        if (!res.ok) {\n          status.textContent = res.j.error || \"Save failed.\";\n          status.title = status.textContent;\n          return;\n        }\n        var msg = \"Saved \" + res.j.n_selected + \" indices to \" + res.j.path;\n        if (res.j.inverse_path) {\n          msg += \"; inverse to \" + res.j.inverse_path;\n        }\n        status.textContent = msg + \".\";\n        status.title = status.textContent;\n      })\n      .catch(function() {\n        status.textContent = \"Request failed.\";\n        status.title = status.textContent;\n      });\n  }\n\n  document.getElementById(\"save-indices-pkl\").addEventListener(\"click\", function() {\n    postSaveSelection({ force: true, sel_dir: \"\", basename: \"indices\" });\n  });\n  document.getElementById(\"save-indices-custom\").addEventListener(\"click\", function() {\n    if (selFbSaveName) selFbSaveName.value = \"indices.pkl\";\n    openSelectionFileBrowser(workdirForSaveHint || \"\");\n  });\n  if (selFbUp) {\n    selFbUp.addEventListener(\"click\", function() {\n      if (selFbCurrentDir) {\n        var parent = selFbCurrentDir.replace(/\\/[^\\/]*\\/?$/, \"\") || \"/\";\n        loadSelectionFileBrowserDir(parent);\n      }\n    });\n  }\n  if (selFbCancel) {\n    selFbCancel.addEventListener(\"click\", function() {\n      closeSelectionFileBrowser();\n    });\n  }\n  if (selFbSaveBtn) {\n    selFbSaveBtn.addEventListener(\"click\", function() {\n      saveSelectionViaBrowser();\n    });\n  }\n  if (selFbSaveName) {\n    selFbSaveName.addEventListener(\"keydown\", function(evt) {\n      if (evt.key === \"Enter\") {\n        evt.preventDefault();\n        saveSelectionViaBrowser();\n      }\n    });\n  }\n\n  [sx, sy].forEach(function(s) {\n    s.addEventListener(\"change\", function() { triggerRedraw(false); });\n  });\n  sc.addEventListener(\"change\", function() { triggerRedraw(true); });\n  document.querySelectorAll(\"input[name=\\\"scatter_palette\\\"]\").forEach(function(inp) {\n    inp.addEventListener(\"change\", function() { triggerRedraw(true); });\n  });\n  updateParticleSelFieldset();\n  if (showVolumeExplorer) syncVolumeExploreButtons();\n  syncScatterControlsAlignment();\n  equalizeMontageActionButtonWidths();\n  window.addEventListener(\"resize\", equalizeMontageActionButtonWidths);\n  syncScatterPaletteFieldset();\n  loadPlot(true);\n})();\n</script>\n{% endblock %}\n"
  },
  {
    "path": "cryodrgn/dashboard/templates/trajectory_creator.html",
    "content": "{% extends \"base.html\" %}\n{% block title %}Trajectory creator · cryoDRGN{% endblock %}\n{% block nav_page_title %}<span class=\"nav-title-sep\" aria-hidden=\"true\">·</span><span class=\"nav-page-title\">Trajectory creator</span>{% endblock %}\n{% block head %}\n<style>\n  .cryo-traj-vol-column {\n    display: grid;\n    grid-template-columns: repeat(5, minmax(0, 1fr));\n    gap: 6px;\n    overflow-x: hidden;\n    overflow-y: auto;\n    align-content: start;\n    width: 100%;\n    margin-top: 0.35rem;\n    max-height: 42svh;\n    border: 1px solid rgba(36, 59, 83, 0.14);\n    border-radius: 4px;\n    background: rgba(250, 248, 244, 0.62);\n    padding: 0.38rem;\n    box-sizing: border-box;\n  }\n  .cryo-traj-vol-display-region {\n    width: 100%;\n    margin-top: 0.7rem;\n    box-sizing: border-box;\n  }\n  /* Extra space under the indeterminate bar while volumes are generating */\n  #traj-progress:not([hidden]) + .cryo-traj-vol-column {\n    margin-top: 0.55rem;\n  }\n  .cryo-traj-vol-cell {\n    position: relative;\n    flex: 0 0 auto;\n    width: 100%;\n    aspect-ratio: 1 / 1;\n    min-height: 0;\n    border-radius: 3px;\n    overflow: hidden;\n    background: var(--paper, #fff);\n    border: 1px solid rgba(36, 59, 83, 0.12);\n    box-sizing: border-box;\n  }\n  .cryo-traj-vol-cell img.cryo-traj-vol-main {\n    width: 100%;\n    height: 100%;\n    display: block;\n    background: #e8ecf1;\n    object-fit: contain;\n  }\n  .cryo-traj-vol-cell img.cryo-traj-vol-main[src=\"\"] { visibility: hidden; }\n  .cryo-traj-vol-label {\n    position: absolute;\n    top: 2px;\n    left: 4px;\n    font-weight: 700;\n    font-size: 1.36rem;\n    color: #fff;\n    text-shadow: 0 1px 4px rgba(0,0,0,0.8);\n    font-family: Georgia, \"Times New Roman\", serif;\n    pointer-events: none;\n    z-index: 2;\n  }\n  .cryo-traj-vol-meta {\n    position: absolute;\n    top: 3px;\n    right: 4px;\n    z-index: 3;\n    max-width: 62%;\n    text-align: right;\n    font-size: 0.58rem;\n    line-height: 1.28;\n    font-weight: 600;\n    font-family: \"Barlow\", ui-sans-serif, system-ui, sans-serif;\n    color: #fff;\n    text-shadow: 0 1px 3px rgba(0,0,0,0.95), 0 0 8px rgba(0,0,0,0.5);\n    white-space: pre-line;\n    pointer-events: none;\n  }\n  .cryo-traj-vol-inset {\n    position: absolute;\n    bottom: 4px;\n    right: 4px;\n    width: 17%;\n    height: 17%;\n    min-width: 28px;\n    min-height: 28px;\n    z-index: 4;\n    box-sizing: border-box;\n    border-radius: 2px;\n    border: 1px solid rgba(255,255,255,0.85);\n    box-shadow: 0 2px 10px rgba(0,0,0,0.45);\n    background: rgba(10, 14, 20, 0.92);\n    overflow: hidden;\n    visibility: hidden;\n    pointer-events: none;\n  }\n  .cryo-traj-vol-inset.cryo-traj-vol-inset--show {\n    visibility: visible;\n  }\n  .cryo-traj-vol-inset img {\n    width: 100%;\n    height: 100%;\n    display: block;\n    object-fit: contain;\n  }\n  .cryo-traj-mode-btns {\n    display: flex;\n    gap: 0.4rem;\n    margin-bottom: 0.5rem;\n    flex: 0 0 auto;\n  }\n  .cryo-traj-mode-btns .btn {\n    flex: 1 1 0;\n    text-align: center;\n    padding: 0.48rem 0.45rem;\n    font-size: 0.82rem;\n    line-height: 1.2;\n    border-width: 2px;\n    border-style: solid;\n    border-radius: 4px;\n    transition: transform 0.12s ease, box-shadow 0.18s ease, background 0.18s ease,\n      color 0.18s ease, border-color 0.18s ease;\n  }\n  .cryo-traj-mode-btns .btn.btn-secondary {\n    background: linear-gradient(168deg, #f0b188 0%, #dd8e59 48%, #c16d37 100%);\n    color: #fff;\n    border-color: #9a4f24;\n    box-shadow: none;\n    font-weight: 700;\n    text-shadow: 0 1px 1px rgba(0, 0, 0, 0.22);\n  }\n  .cryo-traj-mode-btns .btn.active {\n    background: linear-gradient(168deg, #d9844f 0%, #b85a28 42%, #8f4119 100%);\n    color: #fff;\n    border-color: #5c2a0f;\n    font-weight: 700;\n    box-shadow:\n      0 4px 14px rgba(180, 90, 40, 0.45),\n      0 0 0 1px rgba(255, 255, 255, 0.2) inset;\n    transform: translateY(-1px);\n    text-shadow: 0 1px 2px rgba(0, 0, 0, 0.3);\n  }\n  .cryo-traj-npoints-label {\n    display: flex;\n    align-items: center;\n    gap: 0.3rem;\n    font-size: 0.82rem;\n    color: var(--muted, #5c6b7a);\n    font-weight: 600;\n  }\n  .cryo-traj-npoints-label select {\n    width: 4.5rem;\n    padding: 0.1rem 0.25rem;\n    font-size: 0.82rem;\n  }\n  .cryo-traj-neighbor-row {\n    display: none;\n    margin-top: 0.35rem;\n    gap: 0.45rem;\n    align-items: center;\n    flex-wrap: wrap;\n  }\n  .cryo-traj-neighbor-row.cryo-traj-neighbor-row--show {\n    display: flex;\n  }\n  .cryo-traj-neighbor-row label {\n    font-size: 0.8rem;\n    font-weight: 600;\n    color: var(--muted, #5c6b7a);\n  }\n  .cryo-traj-neighbor-row select {\n    width: 4.5rem;\n    padding: 0.1rem 0.25rem;\n    font-size: 0.82rem;\n  }\n  .cryo-traj-status {\n    font-size: 0.82rem;\n    color: var(--muted, #5c6b7a);\n    min-height: 1.2em;\n    line-height: 1.35;\n    flex: 0 0 auto;\n  }\n  .cryo-traj-hint {\n    font-size: 0.78rem;\n    color: var(--muted, #5c6b7a);\n    line-height: 1.32;\n    margin: 0;\n  }\n  .cryo-dash-page--image-viewer .cryo-dash-montage {\n    display: flex;\n    flex-direction: column;\n  }\n  /* Keep this right-side panel for trajectory controls/actions. */\n  .cryo-dash-page--image-viewer .cryo-dash-montage.cryo-dash-montage--trajectory-volumes {\n    align-self: stretch;\n    min-height: 0;\n    max-height: none;\n    overflow: visible;\n    flex: 0 0 30%;\n    width: 30%;\n    min-width: 30%;\n    max-width: 30%;\n    box-sizing: border-box;\n  }\n  @media (max-width: 900px) {\n    .cryo-dash-page--image-viewer .cryo-dash-montage.cryo-dash-montage--trajectory-volumes {\n      flex: none;\n      width: 100%;\n      min-width: 0;\n      max-width: none;\n    }\n  }\n  .cryo-palette-radios {\n    margin: 0.5rem 0 0;\n    padding: 0.4rem 0.55rem;\n    border: 1px solid rgba(36, 59, 83, 0.15);\n    border-radius: 4px;\n    background: rgba(250, 248, 244, 0.75);\n    max-width: 100%;\n    box-sizing: border-box;\n  }\n  .cryo-palette-radios legend {\n    font-size: 0.78rem;\n    font-weight: 600;\n    color: var(--nav-bg, #243b53);\n    padding: 0 0.2rem;\n  }\n  .cryo-palette-radios__row {\n    display: flex;\n    flex-wrap: wrap;\n    gap: 0.25rem 0.85rem;\n    align-items: center;\n  }\n  .cryo-palette-radios label {\n    font-size: 0.78rem;\n    color: var(--nav-bg, #243b53);\n    display: inline-flex;\n    align-items: center;\n    gap: 0.25rem;\n    cursor: pointer;\n    margin: 0;\n    font-weight: 500;\n  }\n  #traj-palette-radios.traj-palette-radios--suppressed {\n    display: none;\n  }\n  .cryo-traj-z-panel {\n    margin-top: 0.45rem;\n    flex: 0 0 auto;\n    max-width: 100%;\n    box-sizing: border-box;\n  }\n  .cryo-traj-z-details {\n    border: 1px solid rgba(36, 59, 83, 0.18);\n    border-radius: 4px;\n    padding: 0.35rem 0.5rem 0.45rem;\n    background: rgba(250, 248, 244, 0.85);\n  }\n  .cryo-traj-z-details summary {\n    font-size: 0.78rem;\n    font-weight: 600;\n    color: var(--nav-bg, #243b53);\n    cursor: pointer;\n  }\n  .cryo-traj-z-actions {\n    margin: 0.25rem 0 0.35rem;\n    display: flex;\n    flex-direction: column;\n    gap: 0.3rem;\n  }\n  .cryo-traj-z-actions .btn {\n    font-size: 0.78rem;\n    padding: 0.28rem 0.45rem;\n    width: 100%;\n    box-sizing: border-box;\n  }\n  .cryo-traj-anchor-row {\n    margin-top: 0.35rem;\n    display: flex;\n    flex-direction: column;\n    gap: 0.35rem;\n    width: 100%;\n    box-sizing: border-box;\n  }\n  .cryo-traj-anchor-import-grid {\n    display: grid;\n    grid-template-columns: minmax(0, max-content) minmax(0, 1fr);\n    gap: 0.35rem 0.65rem;\n    align-items: center;\n    width: 100%;\n    box-sizing: border-box;\n  }\n  .cryo-traj-anchor-import-grid .btn {\n    justify-self: start;\n    width: 100%;\n    max-width: 12.5rem;\n    font-size: 0.72rem;\n    padding: 0.32rem 0.4rem;\n    line-height: 1.25;\n    box-sizing: border-box;\n    text-align: center;\n  }\n  .cryo-traj-anchor-desc-line {\n    margin: 0;\n    font-size: 0.72rem;\n    line-height: 1.38;\n    color: var(--muted, #5c6b7a);\n  }\n  .cryo-traj-anchor-manual-row {\n    display: grid;\n    grid-template-columns: minmax(0, 1fr) auto;\n    gap: 0.35rem;\n    align-items: center;\n    width: 100%;\n    box-sizing: border-box;\n  }\n  .cryo-traj-anchor-manual-input {\n    width: 100%;\n    min-width: 0;\n    box-sizing: border-box;\n    font-size: 0.74rem;\n    padding: 0.28rem 0.42rem;\n    border: 1px solid rgba(36, 59, 83, 0.22);\n    border-radius: 4px;\n  }\n  .cryo-traj-anchor-manual-btn {\n    font-size: 0.74rem;\n    padding: 0.28rem 0.45rem;\n    white-space: nowrap;\n  }\n  .cryo-traj-file-browser-panel {\n    width: 100%;\n    box-sizing: border-box;\n  }\n  .cryo-traj-file-browser-panel[hidden] {\n    display: none !important;\n  }\n  @media (max-width: 520px) {\n    .cryo-traj-anchor-import-grid {\n      grid-template-columns: 1fr;\n    }\n    .cryo-traj-anchor-import-grid .btn {\n      max-width: none;\n    }\n  }\n  #btn-anchor-remove {\n    display: none;\n    width: 100%;\n    font-size: 0.78rem;\n    padding: 0.28rem 0.45rem;\n    box-sizing: border-box;\n  }\n  #btn-anchor-remove.cryo-traj-remove--visible {\n    display: block;\n  }\n  .cryo-file-browser {\n    border: 1px solid rgba(36, 59, 83, 0.15);\n    border-radius: 4px;\n    background: #fff;\n    max-height: 14rem;\n    display: flex;\n    flex-direction: column;\n    font-size: 0.72rem;\n    width: 100%;\n    box-sizing: border-box;\n  }\n  .cryo-file-browser-bar {\n    display: flex;\n    align-items: center;\n    gap: 0.3rem;\n    padding: 0.3rem 0.4rem;\n    border-bottom: 1px solid rgba(36, 59, 83, 0.10);\n    background: rgba(36, 59, 83, 0.04);\n    flex-shrink: 0;\n  }\n  .cryo-file-browser-bar button {\n    background: none;\n    border: 1px solid rgba(36, 59, 83, 0.18);\n    border-radius: 3px;\n    cursor: pointer;\n    font-size: 0.72rem;\n    padding: 0.15rem 0.4rem;\n    color: #243b53;\n    flex-shrink: 0;\n  }\n  .cryo-file-browser-bar button:hover {\n    background: rgba(36, 59, 83, 0.08);\n  }\n  .cryo-file-browser-path {\n    flex: 1;\n    overflow: hidden;\n    text-overflow: ellipsis;\n    white-space: nowrap;\n    direction: rtl;\n    text-align: left;\n    color: rgba(36, 59, 83, 0.6);\n    font-family: \"IBM Plex Mono\", monospace;\n    font-size: 0.65rem;\n  }\n  .cryo-file-browser-list {\n    overflow-y: auto;\n    flex: 1;\n    margin: 0;\n    padding: 0;\n    list-style: none;\n  }\n  .cryo-file-browser-list li {\n    padding: 0.22rem 0.45rem;\n    cursor: pointer;\n    display: flex;\n    align-items: center;\n    gap: 0.3rem;\n    border-bottom: 1px solid rgba(36, 59, 83, 0.04);\n  }\n  .cryo-file-browser-list li:hover {\n    background: rgba(36, 59, 83, 0.06);\n  }\n  .cryo-file-browser-list .fb-icon {\n    flex-shrink: 0;\n    width: 1rem;\n    text-align: center;\n    opacity: 0.5;\n  }\n  .cryo-file-browser-list .fb-name {\n    overflow: hidden;\n    text-overflow: ellipsis;\n    white-space: nowrap;\n  }\n  .cryo-file-browser-empty {\n    padding: 0.6rem 0.45rem;\n    color: rgba(36, 59, 83, 0.45);\n    text-align: center;\n    font-style: italic;\n  }\n  .cryo-file-browser-save-row {\n    display: grid;\n    grid-template-columns: minmax(0, 1fr) auto;\n    gap: 0.3rem;\n    align-items: center;\n    padding: 0.35rem 0.4rem;\n    border-top: 1px solid rgba(36, 59, 83, 0.10);\n    background: rgba(36, 59, 83, 0.03);\n  }\n  .cryo-file-browser-save-input {\n    width: 100%;\n    min-width: 0;\n    box-sizing: border-box;\n    font-size: 0.72rem;\n    padding: 0.2rem 0.35rem;\n    border: 1px solid rgba(36, 59, 83, 0.22);\n    border-radius: 3px;\n    font-family: \"IBM Plex Mono\", monospace;\n  }\n  .cryo-file-browser-save-row .btn {\n    font-size: 0.72rem;\n    padding: 0.2rem 0.45rem;\n    white-space: nowrap;\n  }\n  .cryo-traj-mode-btns .btn:disabled {\n    opacity: 0.45;\n    cursor: not-allowed;\n    transform: none;\n    box-shadow: none;\n  }\n  .cryo-traj-z-wrap {\n    display: flex;\n    max-height: 9rem;\n    overflow: auto;\n    background: rgba(255, 255, 255, 0.9);\n    border: 1px solid rgba(36, 59, 83, 0.12);\n    border-radius: 3px;\n  }\n  .cryo-traj-z-nums {\n    margin: 0;\n    padding: 0.35rem 0.3rem 0.35rem 0.4rem;\n    font-size: 0.65rem;\n    line-height: 1.25;\n    white-space: pre;\n    text-align: left;\n    color: rgba(36, 59, 83, 0.5);\n    font-family: \"IBM Plex Mono\", monospace;\n    border-right: 1px solid rgba(36, 59, 83, 0.10);\n    user-select: none;\n    flex-shrink: 0;\n  }\n  .cryo-traj-z-pre {\n    margin: 0;\n    font-size: 0.65rem;\n    line-height: 1.25;\n    padding: 0.35rem 0.4rem;\n    background: transparent;\n    border: none;\n    border-radius: 0;\n    white-space: pre;\n    word-break: normal;\n    flex: 1;\n  }\n</style>\n{% endblock %}\n{% block content %}\n<div class=\"cryo-dash-page cryo-dash-page--image-viewer\">\n<div class=\"cryo-dash-row\">\n  <div class=\"cryo-dash-side\">\n    <div class=\"cryo-dash-top\" style=\"margin-bottom:0.25rem;\">\n      <a href=\"/\">← Back</a>\n    </div>\n    <div class=\"card cryo-dash-controls\" id=\"scatter-controls-card\">\n      <fieldset>\n        <legend>Choose axes</legend>\n        <label class=\"cryo-select-line\" for=\"sx\">Horizontal (X)</label>\n        <select id=\"sx\"></select>\n        <label class=\"cryo-select-line\" for=\"sy\">Vertical (Y)</label>\n        <select id=\"sy\"></select>\n      </fieldset>\n      <fieldset>\n        <legend>Choose color scale</legend>\n        <label class=\"cryo-select-line\" for=\"sc\">Color by</label>\n        <select id=\"sc\"><option value=\"none\">None</option></select>\n      </fieldset>\n      <fieldset>\n        <legend>Trajectory settings</legend>\n        <div class=\"cryo-traj-npoints-label\" id=\"traj-points-row\">\n          <span id=\"traj-points-label\">Points</span>\n          <select id=\"n-points\">\n            {% for n in range(2, 21) %}\n            <option value=\"{{ n }}\"{% if n == 4 %} selected{% endif %}>{{ n }}</option>\n            {% endfor %}\n          </select>\n        </div>\n        <div class=\"cryo-traj-neighbor-row\" id=\"traj-neighbor-row\">\n          <label for=\"max-neighbors\">Max neighbors</label>\n          <select id=\"max-neighbors\">\n            {% for n in range(2, 21) %}\n            <option value=\"{{ n }}\"{% if n == 10 %} selected{% endif %}>{{ n }}</option>\n            {% endfor %}\n          </select>\n          <label for=\"avg-neighbors\">Avg. neighbors</label>\n          <select id=\"avg-neighbors\">\n            {% for n in range(2, 21) %}\n            <option value=\"{{ n }}\"{% if n == 5 %} selected{% endif %}>{{ n }}</option>\n            {% endfor %}\n          </select>\n        </div>\n        <p class=\"cryo-traj-hint\" id=\"traj-settings-hint\" style=\"margin-top:0.35rem;\">Drag the orange and navy handles on the plot to edit the trajectory.</p>\n      </fieldset>\n      <div style=\"margin-top:0.35rem;\">\n        <button type=\"button\" class=\"btn\" id=\"btn-reset\" style=\"width:100%;font-size:0.88rem;padding:0.4rem 0.5rem;\">Reset trajectory</button>\n      </div>\n    </div>\n  </div>\n\n  <div class=\"cryo-dash-viewport--plotly\">\n    <p id=\"scatter-plot-status\" class=\"cryo-dash-legend-note\" style=\"margin:0 0 0.35rem;color:var(--accent,#c4703a);min-height:1.2em;\"></p>\n    <div class=\"cryo-plotly-stack\" id=\"scatter-plot-stack\">\n      <div id=\"scatter\" class=\"cryo-plotly-graph-host\"></div>\n      <div id=\"scatter-rendering-overlay\" class=\"cryo-plot-rendering-overlay cryo-plot-rendering-overlay--show\" aria-hidden=\"false\">\n        <div class=\"cryo-plot-rendering-overlay__inner\">\n          <span class=\"cryo-plot-rendering-overlay__label\">Rendering…</span>\n          <div class=\"cryo-plot-rendering-overlay__track\" role=\"progressbar\" aria-valuetext=\"Loading plot\">\n            <div class=\"cryo-plot-rendering-overlay__indeterminate\"></div>\n          </div>\n        </div>\n      </div>\n    </div>\n    <fieldset id=\"traj-palette-radios\" class=\"cryo-palette-radios traj-palette-radios--suppressed\" aria-label=\"Continuous color palette\">\n      <legend>Palette (continuous color)</legend>\n      <div class=\"cryo-palette-radios__row\">\n        <label><input type=\"radio\" name=\"traj_palette\" value=\"Viridis\" checked/> Viridis</label>\n        <label><input type=\"radio\" name=\"traj_palette\" value=\"Plasma\"/> Plasma</label>\n        <label><input type=\"radio\" name=\"traj_palette\" value=\"Inferno\"/> Inferno</label>\n        <label><input type=\"radio\" name=\"traj_palette\" value=\"Magma\"/> Magma</label>\n        <label><input type=\"radio\" name=\"traj_palette\" value=\"Cividis\"/> Cividis</label>\n        <label><input type=\"radio\" name=\"traj_palette\" value=\"Turbo\"/> Turbo</label>\n      </div>\n    </fieldset>\n  </div>\n\n  <aside class=\"cryo-dash-montage cryo-dash-montage--trajectory-volumes\" aria-label=\"Trajectory volumes\">\n    <div class=\"cryo-traj-mode-btns\">\n      <button type=\"button\" class=\"btn active\" id=\"btn-mode-direct\">Direct traversal</button>\n      <button type=\"button\" class=\"btn btn-secondary\" id=\"btn-mode-nearest\">Graph traversal</button>\n    </div>\n    <div class=\"cryo-traj-anchor-row\" id=\"traj-anchor-wrap\">\n      <div class=\"cryo-traj-anchor-import-grid\" id=\"traj-anchor-pick\">\n        <button type=\"button\" class=\"btn btn-secondary\" id=\"btn-anchor-import-pkl\">Import anchor .txt</button>\n        <p class=\"cryo-traj-anchor-desc-line\">Open a server-side file picker to choose a <code>.txt</code> file containing a whitespace-delimited list of particle indices.</p>\n        <button type=\"button\" class=\"btn btn-secondary\" id=\"btn-anchor-kmeans\">K-means centers</button>\n        <p class=\"cryo-traj-anchor-desc-line\">Build the path from cluster centers in <code>kmeansK/centers_ind.txt</code> for the current analysis folder.</p>\n        <button type=\"button\" class=\"btn btn-secondary\" id=\"btn-anchor-random\">10 random indices</button>\n        <p class=\"cryo-traj-anchor-desc-line\">Sample ten random particles from the dataset as anchor points along the trajectory.</p>\n      </div>\n      <div class=\"cryo-traj-anchor-manual-row\" id=\"traj-anchor-manual-row\">\n        <input\n          type=\"text\"\n          id=\"anchor-indices-manual\"\n          class=\"cryo-traj-anchor-manual-input\"\n          placeholder=\"Enter anchors, e.g. 0, 105, 220 351\"\n          aria-label=\"Manual anchor indices\"\n        />\n        <button type=\"button\" class=\"btn btn-secondary cryo-traj-anchor-manual-btn\" id=\"btn-anchor-manual-load\">Use typed indices</button>\n      </div>\n      <div id=\"traj-file-browser-panel\" class=\"cryo-traj-file-browser-panel\" hidden aria-hidden=\"true\">\n        <div class=\"cryo-file-browser\" id=\"server-file-browser\">\n          <div class=\"cryo-file-browser-bar\">\n            <button type=\"button\" id=\"fb-up\" title=\"Parent directory\">&#8593; Up</button>\n            <span class=\"cryo-file-browser-path\" id=\"fb-path\"></span>\n            <button type=\"button\" id=\"fb-cancel\">Cancel</button>\n          </div>\n          <ul class=\"cryo-file-browser-list\" id=\"fb-list\"></ul>\n          <div id=\"fb-save-row\" class=\"cryo-file-browser-save-row\" hidden>\n            <input\n              id=\"fb-save-name\"\n              class=\"cryo-file-browser-save-input\"\n              type=\"text\"\n              value=\"z-path.txt\"\n              spellcheck=\"false\"\n              aria-label=\"Save filename\"\n            />\n            <button type=\"button\" id=\"fb-save-btn\" class=\"btn btn-secondary\">Save here</button>\n          </div>\n        </div>\n      </div>\n      <button type=\"button\" class=\"btn btn-secondary\" id=\"btn-anchor-remove\">Remove indices</button>\n    </div>\n    <button type=\"button\" class=\"btn\" id=\"btn-generate-volumes\" style=\"width:100%;margin-top:0.45rem;font-size:0.88rem;padding:0.45rem 0.5rem;\">Generate 4 volumes</button>\n    <p id=\"traj-status\" class=\"cryo-traj-status\"></p>\n    <div id=\"traj-z-panel\" class=\"cryo-traj-z-panel\" hidden>\n      <details class=\"cryo-traj-z-details\">\n        <summary>Latent <code>z</code> for each trajectory point</summary>\n        <div class=\"cryo-traj-z-actions\">\n          <button type=\"button\" class=\"btn btn-secondary\" id=\"btn-save-zpath-workdir\">Save z-path.txt to output folder</button>\n          <button type=\"button\" class=\"btn btn-secondary\" id=\"btn-save-zpath-as\">Save as…</button>\n        </div>\n        <div class=\"cryo-traj-z-wrap\">\n          <pre id=\"traj-z-nums\" class=\"cryo-traj-z-nums\"></pre>\n          <pre id=\"traj-z-pre\" class=\"cryo-traj-z-pre\" aria-label=\"Trajectory z values\"></pre>\n        </div>\n      </details>\n    </div>\n  </aside>\n</div>\n<section class=\"cryo-traj-vol-display-region\" aria-label=\"Trajectory volume gallery\">\n  <div id=\"traj-progress\" class=\"cryo-plot-rendering-overlay__track\" role=\"progressbar\" aria-valuetext=\"Generating volumes\" hidden style=\"flex:0 0 auto;\">\n    <div class=\"cryo-plot-rendering-overlay__indeterminate\"></div>\n  </div>\n  <div id=\"traj-vol-column\" class=\"cryo-traj-vol-column\"></div>\n</section>\n</div>\n\n<script>\n(function() {\n  var trajAxisCols = {{ traj_axis_cols | tojson }};\n  var colorCols = {{ numeric_cols | tojson }};\n  var covariateDisplayMap = {{ covariate_display_map | tojson }};\n  var dx = {{ default_x | tojson }};\n  var dy = {{ default_y | tojson }};\n  var zdim = {{ zdim | tojson }};\n  var expWorkdir = {{ exp_workdir | tojson }};\n\n  var trajectoryMode = \"direct\";\n  var anchorIndicesActive = null;\n  var anchorTrajXY = null;\n  var editableTrajXY = null;\n  var startXY = null;\n  var endXY = null;\n  var scatterLoadGeneration = 0;\n  var volumeGeneration = 0;\n  var dragEndpoint = null;\n  var dragPointIndex = -1;\n  var dragListenersWired = false;\n\n  var gd = document.getElementById(\"scatter\");\n  var overlay = document.getElementById(\"scatter-rendering-overlay\");\n  var paletteFieldset = document.getElementById(\"traj-palette-radios\");\n  var plotStatus = document.getElementById(\"scatter-plot-status\");\n  var trajStatus = document.getElementById(\"traj-status\");\n  var trajProgress = document.getElementById(\"traj-progress\");\n  var trajVolColumn = document.getElementById(\"traj-vol-column\");\n  var btnModeDirectEl = document.getElementById(\"btn-mode-direct\");\n  var btnModeNearestEl = document.getElementById(\"btn-mode-nearest\");\n  var btnGenerateVolumesEl = document.getElementById(\"btn-generate-volumes\");\n  var btnResetEl = document.getElementById(\"btn-reset\");\n  var nPointsEl = document.getElementById(\"n-points\");\n  var trajPointsRowEl = document.getElementById(\"traj-points-row\");\n  var trajNeighborRowEl = document.getElementById(\"traj-neighbor-row\");\n  var maxNeighborsEl = document.getElementById(\"max-neighbors\");\n  var avgNeighborsEl = document.getElementById(\"avg-neighbors\");\n  var trajPointsLabelEl = document.getElementById(\"traj-points-label\");\n  var trajSettingsHintEl = document.getElementById(\"traj-settings-hint\");\n  var trajZPanel = document.getElementById(\"traj-z-panel\");\n  var trajZNums = document.getElementById(\"traj-z-nums\");\n  var trajZPre = document.getElementById(\"traj-z-pre\");\n  var btnSaveZpathWorkdir = document.getElementById(\"btn-save-zpath-workdir\");\n  var btnSaveZpathAs = document.getElementById(\"btn-save-zpath-as\");\n  var trajAnchorPick = document.getElementById(\"traj-anchor-pick\");\n  var trajAnchorManualRow = document.getElementById(\"traj-anchor-manual-row\");\n  var btnAnchorImportPkl = document.getElementById(\"btn-anchor-import-pkl\");\n  var btnAnchorKmeans = document.getElementById(\"btn-anchor-kmeans\");\n  var btnAnchorRandom = document.getElementById(\"btn-anchor-random\");\n  var anchorIndicesManualEl = document.getElementById(\"anchor-indices-manual\");\n  var btnAnchorManualLoad = document.getElementById(\"btn-anchor-manual-load\");\n  var btnAnchorRemove = document.getElementById(\"btn-anchor-remove\");\n  var trajFileBrowserPanel = document.getElementById(\"traj-file-browser-panel\");\n  var serverFileBrowser = document.getElementById(\"server-file-browser\");\n  var fbList = document.getElementById(\"fb-list\");\n  var fbPath = document.getElementById(\"fb-path\");\n  var fbUp = document.getElementById(\"fb-up\");\n  var fbCancel = document.getElementById(\"fb-cancel\");\n  var fbSaveRow = document.getElementById(\"fb-save-row\");\n  var fbSaveName = document.getElementById(\"fb-save-name\");\n  var fbSaveBtn = document.getElementById(\"fb-save-btn\");\n  var fbCurrentDir = null;\n  var fbMode = \"import\";\n  var lastZPathTxt = null;\n  var coordsRequestId = 0;\n  var coordsDragTimer = 0;\n  var lastTrajectoryVolumeCacheId = \"\";\n  var generatedTrajectoryVolumeCount = 0;\n\n  var scatterControlsCard = document.getElementById(\"scatter-controls-card\");\n  var scatterControlsSide = scatterControlsCard ? scatterControlsCard.closest(\".cryo-dash-side\") : null;\n  var scatterPlotStack = document.getElementById(\"scatter-plot-stack\");\n  var plotlyStackEl = gd && gd.parentElement;\n\n  var TRAJ_PALETTE_KEYS = { Viridis: 1, Plasma: 1, Inferno: 1, Magma: 1, Cividis: 1, Turbo: 1 };\n  function selectedTrajPalette() {\n    var r = document.querySelector(\"input[name=\\\"traj_palette\\\"]:checked\");\n    var v = r && r.value ? String(r.value) : \"Viridis\";\n    return TRAJ_PALETTE_KEYS[v] ? v : \"Viridis\";\n  }\n\n  function fillSelect(sel, values, includeNone) {\n    sel.innerHTML = \"\";\n    if (includeNone) {\n      var o = document.createElement(\"option\");\n      o.value = \"none\"; o.textContent = \"None\";\n      sel.appendChild(o);\n    }\n    values.forEach(function(c) {\n      var o = document.createElement(\"option\");\n      o.value = c;\n      o.textContent = covariateDisplayMap[c] || c;\n      sel.appendChild(o);\n    });\n  }\n\n  var sx = document.getElementById(\"sx\");\n  var sy = document.getElementById(\"sy\");\n  var sc = document.getElementById(\"sc\");\n  fillSelect(sx, trajAxisCols, false);\n  fillSelect(sy, trajAxisCols, false);\n  fillSelect(sc, colorCols, true);\n  sx.value = trajAxisCols.indexOf(dx) >= 0 ? dx : trajAxisCols[0];\n  sy.value = trajAxisCols.indexOf(dy) >= 0 ? dy : trajAxisCols[Math.min(1, trajAxisCols.length - 1)];\n\n  /* Matches scatter_json / particle explorer: only ``labels`` is discrete (no sequential palette). */\n  function trajColorByIsDiscrete() {\n    return sc.value === \"labels\";\n  }\n\n  function syncTrajPaletteFieldset() {\n    if (!paletteFieldset) return;\n    var rendering = !!(overlay && overlay.classList.contains(\"cryo-plot-rendering-overlay--show\"));\n    var hasColor = sc.value && sc.value !== \"none\";\n    var suppress = rendering || !hasColor || trajColorByIsDiscrete();\n    paletteFieldset.classList.toggle(\"traj-palette-radios--suppressed\", suppress);\n  }\n\n  function setRendering(on) {\n    if (overlay) {\n      overlay.classList.toggle(\"cryo-plot-rendering-overlay--show\", on);\n      overlay.setAttribute(\"aria-hidden\", on ? \"false\" : \"true\");\n    }\n    syncTrajPaletteFieldset();\n  }\n\n  function setTrajStatus(msg, showProgress) {\n    if (trajStatus) trajStatus.textContent = msg || \"\";\n    if (trajProgress) trajProgress.hidden = !showProgress;\n  }\n\n  function currentNPoints() {\n    var n = parseInt(nPointsEl.value, 10);\n    if (!Number.isFinite(n)) n = 4;\n    var minN = (hasAnchorIndices() && currentAnchorTraversalMode() === \"direct\") ? 0 : 2;\n    return Math.max(minN, Math.min(20, n));\n  }\n\n  function syncPointsSelectorRange() {\n    if (!nPointsEl) return;\n    var minN = (hasAnchorIndices() && currentAnchorTraversalMode() === \"direct\") ? 0 : 2;\n    var current = parseInt(nPointsEl.value, 10);\n    if (!Number.isFinite(current)) current = 4;\n    var next = Math.max(minN, Math.min(20, current));\n    if (String(nPointsEl.options[0] && nPointsEl.options[0].value) === String(minN)) {\n      nPointsEl.value = String(next);\n      return;\n    }\n    nPointsEl.innerHTML = \"\";\n    for (var i = minN; i <= 20; i++) {\n      var o = document.createElement(\"option\");\n      o.value = String(i);\n      o.textContent = String(i);\n      nPointsEl.appendChild(o);\n    }\n    nPointsEl.value = String(next);\n  }\n\n  function currentMaxNeighbors() {\n    var n = parseInt(maxNeighborsEl && maxNeighborsEl.value, 10);\n    if (!Number.isFinite(n)) n = 10;\n    return Math.max(2, Math.min(20, n));\n  }\n\n  function currentAvgNeighbors() {\n    var n = parseInt(avgNeighborsEl && avgNeighborsEl.value, 10);\n    if (!Number.isFinite(n)) n = 5;\n    return Math.max(2, Math.min(20, n));\n  }\n\n  function requestedAnchorNPoints(mode) {\n    return mode === \"direct\" ? 0 : currentNPoints();\n  }\n\n  function hasAnchorIndices() {\n    return !!(anchorIndicesActive && anchorIndicesActive.length >= 2);\n  }\n\n  function currentAnchorTraversalMode() {\n    return trajectoryMode === \"graph\" ? \"graph\" : \"direct\";\n  }\n\n  function syncTraversalSettingsText() {\n    var hasAnchors = hasAnchorIndices();\n    if (btnModeNearestEl) {\n      btnModeNearestEl.textContent = hasAnchors ? \"Graph traversal\" : \"Nearest neighbor\";\n    }\n    if (!trajPointsLabelEl || !trajSettingsHintEl) return;\n    var graphMode = hasAnchors && currentAnchorTraversalMode() === \"graph\";\n    syncPointsSelectorRange();\n    if (trajPointsRowEl) trajPointsRowEl.style.display = graphMode ? \"none\" : \"flex\";\n    if (trajNeighborRowEl) {\n      trajNeighborRowEl.classList.toggle(\"cryo-traj-neighbor-row--show\", graphMode);\n    }\n    if (!hasAnchors) {\n      trajPointsLabelEl.textContent = \"Points\";\n      trajSettingsHintEl.textContent = \"Drag the orange and navy handles on the plot to edit the trajectory.\";\n      return;\n    }\n    if (graphMode) {\n      trajSettingsHintEl.textContent =\n        \"Anchors are fixed. Max and Avg. neighbors control graph traversal between each anchor pair.\";\n      return;\n    }\n    trajPointsLabelEl.textContent = \"Interpolation points between anchors\";\n    trajSettingsHintEl.textContent =\n      \"Anchors are fixed. Points sets interpolation points between each consecutive anchor pair (0-20).\";\n  }\n\n  function currentVolumeCount() {\n    if (hasAnchorIndices()) {\n      if (currentAnchorTraversalMode() === \"direct\") {\n        var segs = Math.max(0, anchorIndicesActive.length - 1);\n        return segs * (currentNPoints() + 1) + 1;\n      }\n      if (anchorTrajXY && anchorTrajXY.length) return anchorTrajXY.length;\n      return anchorIndicesActive.length;\n    }\n    return currentNPoints();\n  }\n\n  function updateGenerateVolumesButtonLabel() {\n    if (!btnGenerateVolumesEl) return;\n    var n = currentVolumeCount();\n    if (lastTrajectoryVolumeCacheId) {\n      var saveCount = generatedTrajectoryVolumeCount > 0 ? generatedTrajectoryVolumeCount : n;\n      btnGenerateVolumesEl.textContent = \"Save \" + saveCount + \" volumes\";\n      return;\n    }\n    btnGenerateVolumesEl.textContent = \"Generate \" + n + \" volumes\";\n  }\n\n  function setGeneratedVolumesState(cacheId, nGenerated) {\n    lastTrajectoryVolumeCacheId = String(cacheId || \"\");\n    generatedTrajectoryVolumeCount = Number.isFinite(nGenerated) ? Math.max(0, nGenerated) : 0;\n    if (!lastTrajectoryVolumeCacheId && trajVolColumn) {\n      trajVolColumn.innerHTML = \"\";\n    }\n    updateGenerateVolumesButtonLabel();\n  }\n\n  function redrawTrajectoryOverlay() {\n    if (!gd || !gd.data || !gd.data.length) return;\n    if (anchorIndicesActive && anchorTrajXY && anchorTrajXY.length >= 2) {\n      drawAnchorPolyline(anchorTrajXY);\n      return;\n    }\n    if (!hasAnchorIndices() && editableTrajXY && editableTrajXY.length >= 2) {\n      drawEditableTrajectory(editableTrajXY);\n      return;\n    }\n    if (!startXY || !endXY) return;\n    drawLineAndEndpoints(startXY[0], startXY[1], endXY[0], endXY[1]);\n  }\n\n  function clearTrajectoryZPanel() {\n    lastZPathTxt = null;\n    if (trajZNums) trajZNums.textContent = \"\";\n    if (trajZPre) trajZPre.textContent = \"\";\n    if (trajZPanel) trajZPanel.hidden = true;\n  }\n\n  function clearVolumeMontage() {\n    volumeGeneration++;\n    coordsRequestId++;\n    if (trajVolColumn) trajVolColumn.innerHTML = \"\";\n    setGeneratedVolumesState(\"\", 0);\n    editableTrajXY = null;\n    clearTrajectoryZPanel();\n    if (gd && gd.data && gd.data.length > 3) {\n      try { Plotly.deleteTraces(gd, [3]); } catch (e) {}\n    }\n  }\n\n  /** Drop numbered trajectory markers without touching thumbnails or in-flight decode. */\n  function removeTrajectorySampleMarkersOnly() {\n    if (gd && gd.data && gd.data.length > 3) {\n      try { Plotly.deleteTraces(gd, [3]); } catch (e) {}\n    }\n  }\n\n  var dragRestyleRaf = 0;\n  var editableDragRaf = 0;\n\n  function cancelDragRestyleRaf() {\n    if (dragRestyleRaf) {\n      cancelAnimationFrame(dragRestyleRaf);\n      dragRestyleRaf = 0;\n    }\n  }\n\n  /** Update line + endpoint traces (indices 1 and 2) without touching sample markers. */\n  function restyleTrajectoryLineOnly() {\n    if (!gd || !gd.data || gd.data.length < 3) return;\n    try {\n      var xup = [[startXY[0], endXY[0]]];\n      var yup = [[startXY[1], endXY[1]]];\n      Plotly.restyle(gd, { x: xup, y: yup }, [1]);\n      Plotly.restyle(gd, { x: xup, y: yup }, [2]);\n    } catch (e) {\n      console.error(e);\n    }\n  }\n\n  function scheduleTrajectoryRestyle() {\n    if (dragRestyleRaf) return;\n    dragRestyleRaf = requestAnimationFrame(function() {\n      dragRestyleRaf = 0;\n      restyleTrajectoryLineOnly();\n    });\n  }\n\n  function cancelEditableDragRaf() {\n    if (editableDragRaf) {\n      cancelAnimationFrame(editableDragRaf);\n      editableDragRaf = 0;\n    }\n  }\n\n  function restyleEditableTrajectoryFromState() {\n    if (!gd || !gd.data || !editableTrajXY || editableTrajXY.length < 2) return;\n    var xs = editableTrajXY.map(function(p) { return p[0]; });\n    var ys = editableTrajXY.map(function(p) { return p[1]; });\n    if (gd.data.length > 1 && gd.data[1] && typeof gd.data[1].mode === \"string\" &&\n        gd.data[1].mode.indexOf(\"lines+markers+text\") >= 0) {\n      try {\n        Plotly.restyle(gd, { x: [xs], y: [ys] }, [1]);\n        return;\n      } catch (e) {}\n    }\n    redrawTrajectoryOverlay();\n  }\n\n  function scheduleEditableTrajectoryRestyle() {\n    if (editableDragRaf) return;\n    editableDragRaf = requestAnimationFrame(function() {\n      editableDragRaf = 0;\n      restyleEditableTrajectoryFromState();\n    });\n  }\n\n  function fmtCoord(v) {\n    if (v == null) return \"?\";\n    var a = Math.abs(v);\n    if (a === 0) return \"0\";\n    if (a >= 100) return v.toFixed(0);\n    if (a >= 1) return v.toFixed(1);\n    return v.toPrecision(3);\n  }\n  function fmtXY(xy) {\n    if (!xy) return \"(?, ?)\";\n    return \"(\" + fmtCoord(xy[0]) + \", \" + fmtCoord(xy[1]) + \")\";\n  }\n\n  function formatZPathDisplayFromZTraj(zTraj) {\n    if (!zTraj || !zTraj.length) return \"\";\n    var nCols = Array.isArray(zTraj[0]) ? zTraj[0].length : 0;\n    var zHead = [];\n    for (var j = 0; j < nCols; j++) zHead.push(\"z\" + j);\n    var body = zTraj.map(function(row) {\n      return row.map(function(v) {\n        var x = Number(v);\n        if (!Number.isFinite(x)) return String(v);\n        return x.toFixed(3);\n      }).join(\" \");\n    }).join(\"\\n\");\n    return (zHead.length ? zHead.join(\" \") + \"\\n\" : \"\") + body;\n  }\n\n  function formatZPathGutterFromPayload(j) {\n    if (!j) return \"\";\n    var traj_xy = (j.traj_xy && j.traj_xy.length) ? j.traj_xy : [];\n    var pidx = (j.traj_particle_indices && j.traj_particle_indices.length)\n      ? j.traj_particle_indices\n      : [];\n    var n = 0;\n    if (j.z_traj && j.z_traj.length) n = j.z_traj.length;\n    else if (traj_xy.length) n = traj_xy.length;\n    if (!n) return \"\";\n    var nDigits = String(n).length;\n    var lines = [];\n    var xLabel = j.xcol || \"x\";\n    var yLabel = j.ycol || \"y\";\n    lines.push(\"pt  particle  (\" + xLabel + \", \" + yLabel + \")\");\n    for (var i = 0; i < n; i++) {\n      var idxTxt = String(i + 1);\n      while (idxTxt.length < nDigits) idxTxt = \" \" + idxTxt;\n      var p = (pidx[i] != null) ? String(pidx[i]) : \"—\";\n      var xy = traj_xy[i];\n      var xyTxt = \"(?, ?)\";\n      if (xy && xy.length >= 2) {\n        xyTxt = \"(\" + fmtCoord(xy[0]) + \", \" + fmtCoord(xy[1]) + \")\";\n      }\n      lines.push(idxTxt + \"  #\" + p + \"  \" + xyTxt);\n    }\n    return lines.join(\"\\n\");\n  }\n\n  function axisDisplayName(col) {\n    return covariateDisplayMap[col] || col;\n  }\n\n  function applyVolumeCellAnnotations(entries, j) {\n    var mode = (j && j.mode) || trajectoryMode;\n    var traj_xy = (j && j.traj_xy) || [];\n    var xcol = (j && j.xcol) || sx.value;\n    var ycol = (j && j.ycol) || sy.value;\n    var xdn = axisDisplayName(xcol);\n    var ydn = axisDisplayName(ycol);\n    for (var i = 0; i < entries.length; i++) {\n      var ent = entries[i];\n      var xy = traj_xy[i];\n      ent.inset.classList.remove(\"cryo-traj-vol-inset--show\");\n      ent.insetImg.src = \"\";\n      if (!xy || xy.length < 2) {\n        ent.meta.textContent = \"\";\n        continue;\n      }\n      if ((mode === \"nearest\" || mode === \"graph\") && j.traj_particle_indices && j.traj_particle_indices[i] != null) {\n        var pidx = j.traj_particle_indices[i];\n        var row = j.traj_rows && j.traj_rows[i] != null ? j.traj_rows[i] : \"\";\n        ent.meta.textContent = \"#\" + pidx + (row !== \"\" ? \" · row \" + row : \"\")\n          + \"\\n\" + xdn + \": \" + fmtCoord(xy[0]) + \"\\n\" + ydn + \": \" + fmtCoord(xy[1]);\n        var thumb = j.particle_thumbs && j.particle_thumbs[i];\n        if (thumb) {\n          ent.insetImg.src = \"data:image/jpeg;base64,\" + thumb;\n          ent.inset.classList.add(\"cryo-traj-vol-inset--show\");\n        }\n      } else {\n        ent.meta.textContent = xdn + \": \" + fmtCoord(xy[0]) + \"\\n\" + ydn + \": \" + fmtCoord(xy[1]);\n      }\n    }\n  }\n\n  function syncScatterControlsAlignment() {\n    if (!scatterControlsCard || !scatterControlsSide || !scatterPlotStack) return;\n    var minGapPx = 8;\n    var stackRect = scatterPlotStack.getBoundingClientRect();\n    var sideRect = scatterControlsSide.getBoundingClientRect();\n    if (!stackRect || stackRect.height <= 0 || !sideRect) {\n      scatterControlsCard.style.marginTop = \"0px\";\n      return;\n    }\n    var previousMargin = scatterControlsCard.style.marginTop;\n    scatterControlsCard.style.marginTop = \"0px\";\n    var baseTop = scatterControlsCard.offsetTop;\n    var cardHalf = scatterControlsCard.offsetHeight * 0.5;\n    scatterControlsCard.style.marginTop = previousMargin;\n    var plotCenterLocal = (stackRect.top + stackRect.height * 0.5) - sideRect.top;\n    var desiredTop = plotCenterLocal - cardHalf;\n    var px = Math.max(minGapPx, desiredTop - baseTop);\n    scatterControlsCard.style.marginTop = Math.round(px) + \"px\";\n  }\n\n  if (plotlyStackEl && typeof ResizeObserver !== \"undefined\") {\n    var plotStackResizeObserver = new ResizeObserver(function() {\n      window.requestAnimationFrame(function() {\n        syncScatterControlsAlignment();\n        if (!gd || !gd.data || !gd.data.length) return;\n        try { Plotly.Plots.resize(gd); } catch (e) {}\n      });\n    });\n    plotStackResizeObserver.observe(plotlyStackEl);\n  }\n\n  /* ── Convert a DOM click on the plot to data coordinates ── */\n  function plotClickToData(evt, clamp) {\n    var dragLayer = gd.querySelector(\".nsewdrag\");\n    if (!dragLayer) return null;\n    var rect = dragLayer.getBoundingClientRect();\n    var fracX = (evt.clientX - rect.left) / rect.width;\n    var fracY = (evt.clientY - rect.top) / rect.height;\n    if (clamp) {\n      fracX = Math.max(0, Math.min(1, fracX));\n      fracY = Math.max(0, Math.min(1, fracY));\n    } else if (fracX < 0 || fracX > 1 || fracY < 0 || fracY > 1) {\n      return null;\n    }\n    var fl = gd._fullLayout;\n    if (!fl || !fl.xaxis || !fl.yaxis) return null;\n    var xr = fl.xaxis.range;\n    var yr = fl.yaxis.range;\n    var dataX = xr[0] + fracX * (xr[1] - xr[0]);\n    var dataY = yr[1] - fracY * (yr[1] - yr[0]);\n    return [dataX, dataY];\n  }\n\n  function dataToPixelXY(dataX, dataY) {\n    var fl = gd._fullLayout;\n    if (!fl || !fl.xaxis || !fl.yaxis) return null;\n    var dragLayer = gd.querySelector(\".nsewdrag\");\n    if (!dragLayer) return null;\n    var rect = dragLayer.getBoundingClientRect();\n    var xr = fl.xaxis.range;\n    var yr = fl.yaxis.range;\n    if (xr[1] === xr[0] || yr[1] === yr[0]) return null;\n    var fracX = (dataX - xr[0]) / (xr[1] - xr[0]);\n    var fracY = (yr[1] - dataY) / (yr[1] - yr[0]);\n    return [rect.left + fracX * rect.width, rect.top + fracY * rect.height];\n  }\n\n  function pixelDist(ax, ay, bx, by) {\n    var ddx = ax - bx, ddy = ay - by;\n    return Math.sqrt(ddx * ddx + ddy * ddy);\n  }\n\n  var DRAG_HANDLE_PX = 18;\n\n  function restyleLineAndHandles() {\n    if (!gd || !gd.data || gd.data.length < 3) return;\n    try {\n      if (gd.data.length > 3) Plotly.deleteTraces(gd, [3]);\n    } catch (e) {}\n    restyleTrajectoryLineOnly();\n  }\n\n  function setTrajectoryModesLockedForAnchors(on) {\n    // Keep signature for call sites; mode buttons now remain active with anchors loaded.\n    syncTraversalModeButtonStates();\n  }\n\n  function directTraversalAllowedForAxes(xc, yc) {\n    function zCol(c) { return /^z[0-9]+$/.test(c); }\n    function pcCol(c) { return /^PC[0-9]+$/.test(c); }\n    return (zCol(xc) || pcCol(xc)) && (zCol(yc) || pcCol(yc));\n  }\n\n  function syncTraversalModeButtonStates() {\n    var hasAnchors = hasAnchorIndices();\n    syncTraversalSettingsText();\n    if (hasAnchors) {\n      if (btnModeDirectEl) btnModeDirectEl.disabled = false;\n      if (btnModeNearestEl) btnModeNearestEl.disabled = false;\n      if (trajectoryMode !== \"direct\" && trajectoryMode !== \"graph\") {\n        trajectoryMode = \"direct\";\n      }\n      if (btnModeDirectEl) {\n        btnModeDirectEl.classList.toggle(\"active\", trajectoryMode === \"direct\");\n        btnModeDirectEl.classList.toggle(\"btn-secondary\", trajectoryMode !== \"direct\");\n      }\n      if (btnModeNearestEl) {\n        btnModeNearestEl.classList.toggle(\"active\", trajectoryMode === \"graph\");\n        btnModeNearestEl.classList.toggle(\"btn-secondary\", trajectoryMode !== \"graph\");\n      }\n      return;\n    }\n    var allowDirect = directTraversalAllowedForAxes(sx.value, sy.value);\n    if (btnModeDirectEl) {\n      btnModeDirectEl.disabled = !allowDirect;\n    }\n    if (btnModeNearestEl) {\n      btnModeNearestEl.disabled = false;\n    }\n    if (!allowDirect && trajectoryMode === \"direct\") {\n      trajectoryMode = \"nearest\";\n      if (btnModeDirectEl) {\n        btnModeDirectEl.classList.remove(\"active\");\n        btnModeDirectEl.classList.add(\"btn-secondary\");\n      }\n      if (btnModeNearestEl) {\n        btnModeNearestEl.classList.add(\"active\");\n        btnModeNearestEl.classList.remove(\"btn-secondary\");\n      }\n      if (startXY && endXY) {\n        fetchTrajectoryCoords();\n      }\n    } else {\n      if (btnModeDirectEl) {\n        btnModeDirectEl.classList.toggle(\"active\", trajectoryMode === \"direct\");\n        btnModeDirectEl.classList.toggle(\"btn-secondary\", trajectoryMode !== \"direct\");\n      }\n      if (btnModeNearestEl) {\n        btnModeNearestEl.classList.toggle(\"active\", trajectoryMode === \"nearest\");\n        btnModeNearestEl.classList.toggle(\"btn-secondary\", trajectoryMode !== \"nearest\");\n      }\n    }\n  }\n\n  function syncAnchorIndicesUI() {\n    var on = anchorIndicesActive && anchorIndicesActive.length >= 2;\n    if (trajAnchorPick) trajAnchorPick.hidden = !!on;\n    if (trajAnchorManualRow) trajAnchorManualRow.hidden = !!on;\n    if (on) {\n      closeFileBrowser();\n    }\n    if (btnAnchorRemove) {\n      btnAnchorRemove.classList.toggle(\"cryo-traj-remove--visible\", !!on);\n      btnAnchorRemove.setAttribute(\"aria-hidden\", on ? \"false\" : \"true\");\n    }\n  }\n\n  function clearAnchorMode() {\n    anchorIndicesActive = null;\n    anchorTrajXY = null;\n    editableTrajXY = null;\n    if (nPointsEl) nPointsEl.disabled = false;\n    setTrajectoryModesLockedForAnchors(false);\n    updateGenerateVolumesButtonLabel();\n    syncAnchorIndicesUI();\n    closeFileBrowser();\n  }\n\n  function onTrajectoryIndicesLoaded(res) {\n    anchorIndicesActive = res.anchor_indices ? res.anchor_indices.slice() : null;\n    anchorTrajXY = res.traj_xy ? res.traj_xy.slice() : null;\n    editableTrajXY = null;\n    if (res && (res.mode === \"direct\" || res.mode === \"graph\")) {\n      trajectoryMode = res.mode;\n    }\n    if (nPointsEl) nPointsEl.disabled = false;\n    setTrajectoryModesLockedForAnchors(true);\n    syncPointsSelectorRange();\n    if (nPointsEl && currentAnchorTraversalMode() === \"direct\") {\n      nPointsEl.value = \"0\";\n    }\n    setGeneratedVolumesState(\"\", 0);\n    updateGenerateVolumesButtonLabel();\n    syncAnchorIndicesUI();\n    applyTrajectoryCoordsPayload(res);\n    redrawTrajectoryOverlay();\n    setTrajStatus(\"Index trajectory ready — press Generate to decode volumes.\", false);\n  }\n\n  function makeLinearEditablePath(firstPt, lastPt, nPoints) {\n    if (!firstPt || !lastPt) return null;\n    var n = Math.max(2, parseInt(nPoints, 10) || 2);\n    var out = [];\n    var x0 = Number(firstPt[0]), y0 = Number(firstPt[1]);\n    var x1 = Number(lastPt[0]), y1 = Number(lastPt[1]);\n    if (!Number.isFinite(x0) || !Number.isFinite(y0) || !Number.isFinite(x1) || !Number.isFinite(y1)) {\n      return null;\n    }\n    for (var i = 0; i < n; i++) {\n      var t = (n <= 1) ? 0 : (i / (n - 1));\n      out.push([x0 + t * (x1 - x0), y0 + t * (y1 - y0)]);\n    }\n    return out;\n  }\n\n  /* ── Mode toggle (also refreshes latent z via coords API) ── */\n  function setMode(mode) {\n    var prevMode = trajectoryMode;\n    var hasAnchors = hasAnchorIndices();\n    if (hasAnchors) {\n      if (mode !== \"direct\" && mode !== \"graph\") return;\n    } else if (mode !== \"direct\" && mode !== \"nearest\") {\n      return;\n    }\n    if (!hasAnchors && mode === \"direct\" && btnModeDirectEl && btnModeDirectEl.disabled) return;\n    trajectoryMode = mode;\n    if (!hasAnchors && prevMode === \"nearest\" && mode === \"direct\") {\n      var nLinear = (editableTrajXY && editableTrajXY.length >= 2)\n        ? editableTrajXY.length\n        : currentNPoints();\n      var firstPt = (editableTrajXY && editableTrajXY.length >= 2)\n        ? editableTrajXY[0]\n        : startXY;\n      var lastPt = (editableTrajXY && editableTrajXY.length >= 2)\n        ? editableTrajXY[editableTrajXY.length - 1]\n        : endXY;\n      var linearPath = makeLinearEditablePath(firstPt, lastPt, nLinear);\n      if (linearPath && linearPath.length >= 2) {\n        editableTrajXY = linearPath;\n      } else {\n        editableTrajXY = null;\n      }\n    }\n    syncTraversalModeButtonStates();\n    updateGenerateVolumesButtonLabel();\n    if (hasAnchors) {\n      fetchTrajectoryCoords();\n      return;\n    }\n    if (startXY && endXY) {\n      redrawTrajectoryOverlay();\n      fetchTrajectoryCoords();\n    }\n  }\n  btnModeDirectEl.addEventListener(\"click\", function() { setMode(\"direct\"); });\n  btnModeNearestEl.addEventListener(\"click\", function() {\n    setMode(hasAnchorIndices() ? \"graph\" : \"nearest\");\n  });\n  if (btnGenerateVolumesEl) {\n    btnGenerateVolumesEl.addEventListener(\"click\", function() {\n      if (lastTrajectoryVolumeCacheId) {\n        saveTrajectoryVolumes();\n      } else {\n        generateTrajectory();\n      }\n    });\n  }\n  if (btnSaveZpathAs) {\n    btnSaveZpathAs.addEventListener(\"click\", function() {\n      if (!lastZPathTxt) return;\n      if (fbSaveName) fbSaveName.value = \"z-path.txt\";\n      openFileBrowser(\"\", \"save-zpath\");\n    });\n  }\n  if (btnSaveZpathWorkdir) {\n    btnSaveZpathWorkdir.addEventListener(\"click\", function() {\n      if (!lastZPathTxt) return;\n      fetch(\"{{ url_for('api_trajectory_save_zpath') }}\", {\n        method: \"POST\",\n        headers: { \"Content-Type\": \"application/json\" },\n        body: JSON.stringify({ z_path_txt: lastZPathTxt })\n      })\n        .then(function(r) { return r.json().then(function(j) { return { ok: r.ok, j: j }; }); })\n        .then(function(res) {\n          if (!res.ok) {\n            setTrajStatus(res.j.error || \"Could not save z-path.txt.\", false);\n            return;\n          }\n          var p = res.j.path || (expWorkdir ? expWorkdir + \"/z-path.txt\" : \"z-path.txt\");\n          setTrajStatus(\"Saved \" + p, false);\n        })\n        .catch(function(err) {\n          console.error(err);\n          setTrajStatus(\"Save failed.\", false);\n        });\n    });\n  }\n  function postTrajectoryIndices(url, statusMsg, errPrefix) {\n    closeFileBrowser();\n    setTrajStatus(statusMsg, false);\n    var anchorMode = currentAnchorTraversalMode();\n    var nPointsReq = requestedAnchorNPoints(anchorMode);\n    fetch(url, {\n      method: \"POST\",\n      headers: { \"Content-Type\": \"application/json\" },\n      body: JSON.stringify({\n        x: sx.value,\n        y: sy.value,\n        mode: anchorMode,\n        n_points: nPointsReq,\n        max_neighbors: currentMaxNeighbors(),\n        avg_neighbors: currentAvgNeighbors()\n      })\n    })\n      .then(function(r) { return r.json().then(function(j) { return { ok: r.ok, j: j }; }); })\n      .then(function(res) {\n        if (!res.ok) {\n          setTrajStatus(res.j.error || (errPrefix + \" failed.\"), false);\n          return;\n        }\n        onTrajectoryIndicesLoaded(res.j);\n      })\n      .catch(function(err) {\n        console.error(err);\n        setTrajStatus(errPrefix + \" request failed.\", false);\n      });\n  }\n\n  function parseManualAnchorIndices(raw) {\n    var txt = String(raw || \"\").trim();\n    if (!txt) return [];\n    txt = txt.replace(/[\\[\\]\\(\\)]/g, \" \");\n    var toks = txt.split(/[\\s,;]+/).filter(Boolean);\n    var out = [];\n    for (var i = 0; i < toks.length; i++) {\n      var t = toks[i];\n      if (!/^-?[0-9]+$/.test(t)) return null;\n      out.push(parseInt(t, 10));\n    }\n    return out;\n  }\n\n  function loadManualAnchorIndices() {\n    closeFileBrowser();\n    var parsed = parseManualAnchorIndices(anchorIndicesManualEl && anchorIndicesManualEl.value);\n    if (!parsed || parsed.length < 2) {\n      setTrajStatus(\"Enter at least two integer anchor indices (comma or space separated).\", false);\n      return;\n    }\n    anchorIndicesActive = parsed.slice();\n    anchorTrajXY = null;\n    if (nPointsEl) nPointsEl.disabled = false;\n    if (nPointsEl && currentAnchorTraversalMode() === \"direct\") {\n      nPointsEl.value = \"0\";\n    }\n    setTrajectoryModesLockedForAnchors(true);\n    updateGenerateVolumesButtonLabel();\n    syncAnchorIndicesUI();\n    fetchTrajectoryCoords();\n  }\n\n  function syncFileBrowserModeUI() {\n    var saveMode = fbMode === \"save-zpath\";\n    if (fbSaveRow) fbSaveRow.hidden = !saveMode;\n  }\n\n  function openFileBrowser(startDir, mode) {\n    if (!trajFileBrowserPanel || !serverFileBrowser) return;\n    fbMode = (mode === \"save-zpath\") ? \"save-zpath\" : \"import\";\n    trajFileBrowserPanel.hidden = false;\n    trajFileBrowserPanel.setAttribute(\"aria-hidden\", \"false\");\n    syncFileBrowserModeUI();\n    loadFileBrowserDir(startDir || \"\");\n  }\n\n  function closeFileBrowser() {\n    if (trajFileBrowserPanel) {\n      trajFileBrowserPanel.hidden = true;\n      trajFileBrowserPanel.setAttribute(\"aria-hidden\", \"true\");\n    }\n    fbCurrentDir = null;\n    fbMode = \"import\";\n    syncFileBrowserModeUI();\n  }\n\n  function normalizedSaveFilename() {\n    var name = String((fbSaveName && fbSaveName.value) || \"\").trim();\n    if (!name) name = \"z-path.txt\";\n    if (name.indexOf(\"/\") >= 0 || name.indexOf(\"\\\\\") >= 0) return null;\n    if (!/\\.txt$/i.test(name)) name = name + \".txt\";\n    return name;\n  }\n\n  function saveZPathViaBrowser() {\n    if (!lastZPathTxt) {\n      setTrajStatus(\"No latent z path to save yet.\", false);\n      return;\n    }\n    if (!fbCurrentDir) {\n      setTrajStatus(\"Choose a destination folder first.\", false);\n      return;\n    }\n    var fname = normalizedSaveFilename();\n    if (!fname) {\n      setTrajStatus(\"Filename cannot contain path separators.\", false);\n      return;\n    }\n    var outPath = fbCurrentDir + \"/\" + fname;\n    setTrajStatus(\"Saving latent z path…\", false);\n    fetch(\"{{ url_for('api_trajectory_save_zpath') }}\", {\n      method: \"POST\",\n      headers: { \"Content-Type\": \"application/json\" },\n      body: JSON.stringify({\n        z_path_txt: lastZPathTxt,\n        out_path: outPath\n      })\n    })\n      .then(function(r) { return r.json().then(function(j) { return { ok: r.ok, j: j }; }); })\n      .then(function(res) {\n        if (!res.ok) {\n          setTrajStatus(res.j.error || \"Could not save z-path.txt.\", false);\n          return;\n        }\n        closeFileBrowser();\n        setTrajStatus(\"Saved \" + (res.j.path || outPath), false);\n      })\n      .catch(function(err) {\n        console.error(err);\n        setTrajStatus(\"Save request failed.\", false);\n      });\n  }\n\n  function loadFileBrowserDir(dir) {\n    if (!fbList || !fbPath) return;\n    fbList.innerHTML = \"<li class='cryo-file-browser-empty'>Loading…</li>\";\n    var q = dir ? (\"?dir=\" + encodeURIComponent(dir)) : \"\";\n    fetch(\"{{ url_for('api_list_server_files') }}\" + q)\n      .then(function(r) { return r.json(); })\n      .then(function(j) {\n        if (!j.ok) {\n          fbList.innerHTML = \"<li class='cryo-file-browser-empty'>\" + (j.error || \"Error\") + \"</li>\";\n          return;\n        }\n        fbCurrentDir = j.dir;\n        fbPath.textContent = j.dir;\n        fbPath.title = j.dir;\n        fbList.innerHTML = \"\";\n        if (!j.entries || !j.entries.length) {\n          fbList.innerHTML = \"<li class='cryo-file-browser-empty'>No entries here</li>\";\n          return;\n        }\n        j.entries.forEach(function(ent) {\n          var li = document.createElement(\"li\");\n          var icon = document.createElement(\"span\");\n          icon.className = \"fb-icon\";\n          icon.textContent = ent.type === \"dir\" ? \"\\uD83D\\uDCC1\" : \"\\uD83D\\uDCC4\";\n          var name = document.createElement(\"span\");\n          name.className = \"fb-name\";\n          name.textContent = ent.name;\n          li.appendChild(icon);\n          li.appendChild(name);\n          if (ent.type === \"dir\") {\n            li.addEventListener(\"click\", function() {\n              loadFileBrowserDir(j.dir + \"/\" + ent.name);\n            });\n          } else {\n            li.addEventListener(\"click\", function() {\n              var fullPath = j.dir + \"/\" + ent.name;\n              if (fbMode === \"save-zpath\") {\n                if (fbSaveName) fbSaveName.value = ent.name;\n              } else {\n                closeFileBrowser();\n                importServerPklFile(fullPath);\n              }\n            });\n          }\n          fbList.appendChild(li);\n        });\n      })\n      .catch(function() {\n        fbList.innerHTML = \"<li class='cryo-file-browser-empty'>Could not list directory</li>\";\n      });\n  }\n\n  function importServerPklFile(serverPath) {\n    setTrajStatus(\"Loading anchor indices…\", false);\n    var anchorMode = currentAnchorTraversalMode();\n    var nPointsReq = requestedAnchorNPoints(anchorMode);\n    fetch(\"{{ url_for('api_trajectory_import_anchors') }}\", {\n      method: \"POST\",\n      headers: { \"Content-Type\": \"application/json\" },\n      body: JSON.stringify({\n        server_path: serverPath,\n        x: sx.value,\n        y: sy.value,\n        mode: anchorMode,\n        n_points: nPointsReq,\n        max_neighbors: currentMaxNeighbors(),\n        avg_neighbors: currentAvgNeighbors()\n      })\n    })\n      .then(function(r) { return r.json().then(function(j) { return { ok: r.ok, j: j }; }); })\n      .then(function(res) {\n        if (!res.ok) {\n          setTrajStatus(res.j.error || \"Import failed.\", false);\n          return;\n        }\n        onTrajectoryIndicesLoaded(res.j);\n      })\n      .catch(function(err) {\n        console.error(err);\n        setTrajStatus(\"Import request failed.\", false);\n      });\n  }\n\n  if (btnAnchorImportPkl) {\n    btnAnchorImportPkl.addEventListener(\"click\", function() {\n      openFileBrowser(\"\", \"import\");\n    });\n  }\n  if (fbUp) {\n    fbUp.addEventListener(\"click\", function() {\n      if (fbCurrentDir) {\n        var parent = fbCurrentDir.replace(/\\/[^\\/]*\\/?$/, \"\") || \"/\";\n        loadFileBrowserDir(parent);\n      }\n    });\n  }\n  if (fbCancel) {\n    fbCancel.addEventListener(\"click\", function() {\n      closeFileBrowser();\n    });\n  }\n  if (fbSaveBtn) {\n    fbSaveBtn.addEventListener(\"click\", function() {\n      saveZPathViaBrowser();\n    });\n  }\n  if (fbSaveName) {\n    fbSaveName.addEventListener(\"keydown\", function(evt) {\n      if (evt.key === \"Enter\") {\n        evt.preventDefault();\n        saveZPathViaBrowser();\n      }\n    });\n  }\n  if (btnAnchorKmeans) {\n    btnAnchorKmeans.addEventListener(\"click\", function() {\n      postTrajectoryIndices(\n        \"{{ url_for('api_trajectory_kmeans_centers') }}\",\n        \"Loading k-means centers…\",\n        \"K-means centers\"\n      );\n    });\n  }\n  if (btnAnchorRandom) {\n    btnAnchorRandom.addEventListener(\"click\", function() {\n      postTrajectoryIndices(\n        \"{{ url_for('api_trajectory_random_indices') }}\",\n        \"Sampling random indices…\",\n        \"Random indices\"\n      );\n    });\n  }\n  if (btnAnchorManualLoad) {\n    btnAnchorManualLoad.addEventListener(\"click\", loadManualAnchorIndices);\n  }\n  if (anchorIndicesManualEl) {\n    anchorIndicesManualEl.addEventListener(\"keydown\", function(evt) {\n      if (evt.key === \"Enter\") {\n        evt.preventDefault();\n        loadManualAnchorIndices();\n      }\n    });\n  }\n  if (btnAnchorRemove) {\n    btnAnchorRemove.addEventListener(\"click\", function() {\n      clearAnchorMode();\n      clearTrajectoryZPanel();\n      initDefaultTrajectory(scatterLoadGeneration);\n    });\n  }\n\n  /* ── Before reloading scatter (axes / color): cancel in-flight requests, clear stale 2D state ── */\n  function preparePlotReload() {\n    volumeGeneration++;\n    coordsRequestId++;\n    dragEndpoint = null;\n    dragPointIndex = -1;\n    startXY = null;\n    endXY = null;\n    anchorTrajXY = null;\n    editableTrajXY = null;\n    setTrajStatus(\"\", false);\n    if (!anchorIndicesActive) {\n      trajVolColumn.innerHTML = \"\";\n      clearTrajectoryZPanel();\n    }\n  }\n\n  function resetTrajectory() {\n    clearAnchorMode();\n    initDefaultTrajectory(scatterLoadGeneration);\n  }\n  btnResetEl.addEventListener(\"click\", resetTrajectory);\n\n  /* ── Overlay traces (markers + line) on the scatter ── */\n  function removeOverlayTraces() {\n    if (!gd || !gd.data) return;\n    var toRemove = [];\n    for (var i = gd.data.length - 1; i >= 1; i--) toRemove.push(i);\n    if (toRemove.length) {\n      try { Plotly.deleteTraces(gd, toRemove); } catch (e) {}\n    }\n  }\n\n  function drawAnchorPolyline(traj_xy) {\n    if (!gd || !gd.data || !traj_xy || traj_xy.length < 2) return;\n    removeOverlayTraces();\n    var xs = traj_xy.map(function(p) { return p[0]; });\n    var ys = traj_xy.map(function(p) { return p[1]; });\n    var showLabels = traj_xy.length <= 40;\n    var labels = showLabels ? traj_xy.map(function(_, i) { return \"<b>\" + (i + 1) + \"</b>\"; }) : [];\n    Plotly.addTraces(gd, [{\n      x: xs,\n      y: ys,\n      mode: showLabels ? \"lines+markers+text\" : \"lines+markers\",\n      line: { color: \"#c4703a\", width: 2.5, dash: \"dot\" },\n      marker: { size: 11, color: \"#243b53\", line: { width: 2, color: \"#fff\" } },\n      text: labels,\n      textposition: \"top center\",\n      textfont: { size: 19, color: \"#243b53\", family: \"Barlow, sans-serif\" },\n      hoverinfo: \"skip\",\n      showlegend: false\n    }]);\n  }\n\n  function drawLineAndEndpoints(sx, sy, ex, ey) {\n    removeOverlayTraces();\n    Plotly.addTraces(gd, [\n      {\n        x: [sx, ex], y: [sy, ey],\n        mode: \"lines\",\n        line: { color: \"#c4703a\", width: 2.5, dash: \"dot\" },\n        hoverinfo: \"skip\",\n        showlegend: false\n      },\n      {\n        x: [sx, ex], y: [sy, ey],\n        mode: \"markers\",\n        marker: { size: 12, color: [\"#c4703a\", \"#243b53\"],\n                  line: { width: 2, color: \"#fff\" } },\n        hoverinfo: \"skip\",\n        showlegend: false\n      }\n    ]);\n  }\n\n  function drawTrajectoryPoints(points) {\n    if (!gd || !gd.data) return;\n    var xs = points.map(function(p) { return p[0]; });\n    var ys = points.map(function(p) { return p[1]; });\n    var labels = [];\n    for (var i = 0; i < points.length; i++) labels.push(\"<b>\" + (i + 1) + \"</b>\");\n    Plotly.addTraces(gd, [{\n      x: xs, y: ys,\n      mode: \"markers+text\",\n      text: labels,\n      textposition: \"top center\",\n      textfont: { size: 19, color: \"#243b53\", family: \"Barlow, sans-serif\" },\n      marker: { size: 10, color: \"#243b53\", symbol: \"diamond\",\n                line: { width: 1, color: \"#fff\" } },\n      hoverinfo: \"skip\",\n      showlegend: false\n    }]);\n  }\n\n  function drawEditableTrajectory(points) {\n    if (!gd || !gd.data || !points || points.length < 2) return;\n    removeOverlayTraces();\n    var xs = points.map(function(p) { return p[0]; });\n    var ys = points.map(function(p) { return p[1]; });\n    var labels = [];\n    for (var i = 0; i < points.length; i++) labels.push(\"<b>\" + (i + 1) + \"</b>\");\n    Plotly.addTraces(gd, [{\n      x: xs,\n      y: ys,\n      mode: \"lines+markers+text\",\n      line: { color: \"#c4703a\", width: 2.2, dash: \"dot\" },\n      text: labels,\n      textposition: \"top center\",\n      textfont: { size: 17, color: \"#243b53\", family: \"Barlow, sans-serif\" },\n      marker: { size: 10, color: \"#243b53\", symbol: \"diamond\", line: { width: 1, color: \"#fff\" } },\n      hoverinfo: \"skip\",\n      showlegend: false\n    }]);\n  }\n\n  function applyTrajectoryCoordsPayload(j) {\n    if (!j || !j.ok) return;\n    removeTrajectorySampleMarkersOnly();\n    if (hasAnchorIndices() && j.traj_xy) {\n      anchorTrajXY = j.traj_xy;\n      editableTrajXY = null;\n    } else if (j.traj_xy && j.traj_xy.length) {\n      editableTrajXY = j.traj_xy.map(function(p) { return [Number(p[0]), Number(p[1])]; });\n      redrawTrajectoryOverlay();\n    }\n    if (j.z_path_txt && trajZPre && trajZPanel) {\n      lastZPathTxt = j.z_path_txt;\n      var hasZTraj = j.z_traj && j.z_traj.length;\n      trajZPre.textContent = hasZTraj\n        ? formatZPathDisplayFromZTraj(j.z_traj)\n        : j.z_path_txt;\n      if (trajZNums) trajZNums.textContent = hasZTraj\n        ? formatZPathGutterFromPayload(j)\n        : \"\";\n      trajZPanel.hidden = false;\n    } else {\n      clearTrajectoryZPanel();\n    }\n  }\n\n  function scheduleCoordsAfterDrag() {\n    if (anchorIndicesActive && anchorIndicesActive.length >= 2) return;\n    if (coordsDragTimer) {\n      clearTimeout(coordsDragTimer);\n      coordsDragTimer = 0;\n    }\n    coordsDragTimer = setTimeout(function() {\n      coordsDragTimer = 0;\n      fetchTrajectoryCoords();\n    }, 300);\n  }\n\n  function fetchTrajectoryCoords() {\n    setGeneratedVolumesState(\"\", 0);\n    if (hasAnchorIndices()) {\n      var myIdA = ++coordsRequestId;\n      setTrajStatus(\"Computing latent z…\", false);\n      fetch(\"{{ url_for('api_trajectory_coords') }}\", {\n        method: \"POST\",\n        headers: { \"Content-Type\": \"application/json\" },\n        body: JSON.stringify({\n          anchor_indices: anchorIndicesActive,\n          mode: currentAnchorTraversalMode(),\n          n_points: currentNPoints(),\n          max_neighbors: currentMaxNeighbors(),\n          avg_neighbors: currentAvgNeighbors(),\n          x: sx.value,\n          y: sy.value\n        })\n      })\n        .then(function(r) { return r.json().then(function(j) { return { ok: r.ok, j: j }; }); })\n        .then(function(res) {\n          if (myIdA !== coordsRequestId) return;\n          if (!res.ok) {\n            setTrajStatus(res.j.error || \"Could not compute latent z.\", false);\n            return;\n          }\n          applyTrajectoryCoordsPayload(res.j);\n          redrawTrajectoryOverlay();\n          setTrajStatus(\"Latent z ready — press Generate to decode volumes.\", false);\n        })\n        .catch(function(err) {\n          if (myIdA !== coordsRequestId) return;\n          console.error(err);\n          setTrajStatus(\"Latent z request failed.\", false);\n        });\n      return;\n    }\n    if (!startXY || !endXY) return;\n    var myId = ++coordsRequestId;\n    setTrajStatus(\"Computing latent z…\", false);\n    var payload = {\n      mode: trajectoryMode,\n      start: startXY,\n      end: endXY,\n      x: sx.value,\n      y: sy.value,\n      n_points: currentNPoints()\n    };\n    if (editableTrajXY && editableTrajXY.length >= 2) {\n      payload.traj_xy = editableTrajXY;\n    }\n    fetch(\"{{ url_for('api_trajectory_coords') }}\", {\n      method: \"POST\",\n      headers: { \"Content-Type\": \"application/json\" },\n      body: JSON.stringify(payload)\n    })\n      .then(function(r) { return r.json().then(function(j) { return { ok: r.ok, j: j }; }); })\n      .then(function(res) {\n        if (myId !== coordsRequestId) return;\n        if (!res.ok) {\n          setTrajStatus(res.j.error || \"Could not compute latent z.\", false);\n          return;\n        }\n        applyTrajectoryCoordsPayload(res.j);\n        setTrajStatus(\"Latent z ready — press Generate to decode volumes.\", false);\n      })\n      .catch(function(err) {\n        if (myId !== coordsRequestId) return;\n        console.error(err);\n        setTrajStatus(\"Latent z request failed.\", false);\n      });\n  }\n\n  /* ── Volume column ── */\n  function buildVolumeColumn(n) {\n    trajVolColumn.innerHTML = \"\";\n    var entries = [];\n    for (var i = 0; i < n; i++) {\n      var cell = document.createElement(\"div\");\n      cell.className = \"cryo-traj-vol-cell\";\n      var mainImg = document.createElement(\"img\");\n      mainImg.className = \"cryo-traj-vol-main\";\n      mainImg.src = \"\";\n      mainImg.alt = \"Volume \" + (i + 1);\n      var lbl = document.createElement(\"span\");\n      lbl.className = \"cryo-traj-vol-label\";\n      lbl.textContent = String(i + 1);\n      var meta = document.createElement(\"div\");\n      meta.className = \"cryo-traj-vol-meta\";\n      meta.setAttribute(\"aria-hidden\", \"true\");\n      var inset = document.createElement(\"div\");\n      inset.className = \"cryo-traj-vol-inset\";\n      var insetImg = document.createElement(\"img\");\n      insetImg.alt = \"\";\n      inset.appendChild(insetImg);\n      cell.appendChild(mainImg);\n      cell.appendChild(lbl);\n      cell.appendChild(meta);\n      cell.appendChild(inset);\n      trajVolColumn.appendChild(cell);\n      entries.push({\n        mainImg: mainImg,\n        meta: meta,\n        inset: inset,\n        insetImg: insetImg\n      });\n    }\n    return entries;\n  }\n\n  /* ── Generate trajectory volumes ── */\n  function generateTrajectory() {\n    var useAnchors = hasAnchorIndices();\n    if (!useAnchors && (!startXY || !endXY)) return;\n    var myGen = ++volumeGeneration;\n    var n = currentVolumeCount();\n    var volumeEntries = buildVolumeColumn(n);\n    setTrajStatus(\"Decoding \" + n + \" volumes and rendering (ChimeraX)…\", true);\n    if (plotStatus) plotStatus.textContent = \"Generating trajectory…\";\n\n    if (useAnchors && anchorTrajXY && anchorTrajXY.length >= 2) {\n      drawAnchorPolyline(anchorTrajXY);\n    } else if (startXY && endXY) {\n      drawLineAndEndpoints(startXY[0], startXY[1], endXY[0], endXY[1]);\n    }\n\n    var payload = useAnchors\n      ? {\n          anchor_indices: anchorIndicesActive,\n          mode: currentAnchorTraversalMode(),\n          n_points: currentNPoints(),\n          max_neighbors: currentMaxNeighbors(),\n          avg_neighbors: currentAvgNeighbors(),\n          x: sx.value,\n          y: sy.value\n        }\n      : {\n          mode: trajectoryMode,\n          start: startXY,\n          end: endXY,\n          x: sx.value,\n          y: sy.value,\n          n_points: currentNPoints()\n        };\n    if (!useAnchors && editableTrajXY && editableTrajXY.length >= 2) {\n      payload.traj_xy = editableTrajXY;\n    }\n    fetch(\"{{ url_for('api_trajectory_volumes') }}\", {\n      method: \"POST\",\n      headers: { \"Content-Type\": \"application/json\" },\n      body: JSON.stringify(payload)\n    })\n      .then(function(r) { return r.json().then(function(j) { return { ok: r.ok, j: j }; }); })\n      .then(function(res) {\n        if (myGen !== volumeGeneration) return;\n        if (!res.ok) {\n          if (res.j.need_chimerax) {\n            window.alert(res.j.error || \"Set CHIMERAX_PATH and try again.\");\n          }\n          setTrajStatus(res.j.error || \"Volume generation failed.\", false);\n          if (plotStatus) plotStatus.textContent = \"Volume generation failed.\";\n          return;\n        }\n        var imgs = res.j.images || [];\n        for (var ci = 0; ci < volumeEntries.length && ci < imgs.length; ci++) {\n          volumeEntries[ci].mainImg.src = \"data:image/png;base64,\" + imgs[ci];\n        }\n        applyVolumeCellAnnotations(volumeEntries, res.j);\n        applyTrajectoryCoordsPayload(res.j);\n        setGeneratedVolumesState(String(res.j.volume_cache_id || \"\"), imgs.length);\n        if (useAnchors && res.j.traj_xy) {\n          redrawTrajectoryOverlay();\n        }\n        setTrajStatus(imgs.length + \" volumes generated.\", false);\n        if (plotStatus) {\n          if (useAnchors) {\n            plotStatus.textContent = \"Index trajectory — click Remove indices or change axes to edit.\";\n          } else {\n            plotStatus.textContent = \"Showing trajectory between \"\n              + fmtXY(startXY) + \" and \" + fmtXY(endXY)\n              + \" — drag the Start / End handles to adjust.\";\n          }\n        }\n      })\n      .catch(function(err) {\n        if (myGen !== volumeGeneration) return;\n        console.error(err);\n        setTrajStatus(\"Request failed.\", false);\n        if (plotStatus) plotStatus.textContent = \"Request failed.\";\n      });\n  }\n\n  function saveTrajectoryVolumes() {\n    if (!lastTrajectoryVolumeCacheId) {\n      setTrajStatus(\"Generate volumes first.\", false);\n      return;\n    }\n    var n = generatedTrajectoryVolumeCount > 0 ? generatedTrajectoryVolumeCount : currentVolumeCount();\n    var suggestedDir = expWorkdir ? String(expWorkdir).replace(/\\/+$/, \"\") + \"/trajectory_volumes\" : \"\";\n    var outDir = window.prompt(\"Choose server folder for saving \" + n + \" .mrc files:\", suggestedDir);\n    if (outDir == null) return;\n    outDir = String(outDir || \"\").trim();\n    if (!outDir) {\n      setTrajStatus(\"Choose an output folder.\", false);\n      return;\n    }\n    setTrajStatus(\"Saving \" + n + \" volumes…\", true);\n    fetch(\"{{ url_for('api_trajectory_save_volumes') }}\", {\n      method: \"POST\",\n      headers: { \"Content-Type\": \"application/json\" },\n      body: JSON.stringify({\n        volume_cache_id: lastTrajectoryVolumeCacheId,\n        out_dir: outDir\n      })\n    })\n      .then(function(r) { return r.json().then(function(j) { return { ok: r.ok, j: j }; }); })\n      .then(function(res) {\n        if (!res.ok) {\n          var msg = res.j && res.j.error ? String(res.j.error) : \"Could not save volumes.\";\n          if (/expired|unknown/i.test(msg)) {\n            setGeneratedVolumesState(\"\", 0);\n          }\n          setTrajStatus(msg, false);\n          return;\n        }\n        var savedN = Number(res.j.n_saved || 0);\n        var out = res.j.out_dir || outDir;\n        setTrajStatus(\"Saved \" + savedN + \" volumes to \" + out, false);\n      })\n      .catch(function(err) {\n        console.error(err);\n        setTrajStatus(\"Save request failed.\", false);\n      });\n  }\n\n  function initDefaultTrajectory(gen) {\n    var q = \"x=\" + encodeURIComponent(sx.value) + \"&y=\" + encodeURIComponent(sy.value);\n    fetch(\"{{ url_for('api_default_trajectory_endpoints') }}?\" + q)\n      .then(function(r) { return r.json().then(function(j) { return { ok: r.ok, j: j }; }); })\n      .then(function(res) {\n        if (gen !== scatterLoadGeneration) return;\n        if (!res.ok || !res.j.ok || !res.j.start || !res.j.end) {\n          if (plotStatus) {\n            plotStatus.textContent = (res.j && res.j.error)\n              ? String(res.j.error)\n              : \"Could not compute default trajectory for these axes.\";\n          }\n          return;\n        }\n        /* New default path (load / axis change / reset): drop stale thumbnails; drag/mode/n alone do not. */\n        clearVolumeMontage();\n        startXY = res.j.start.slice();\n        endXY = res.j.end.slice();\n        editableTrajXY = null;\n        redrawTrajectoryOverlay();\n        fetchTrajectoryCoords();\n        if (plotStatus) {\n          plotStatus.textContent = \"Default trajectory on long axis — choose mode for z, then Generate for volumes.\";\n        }\n      })\n      .catch(function() {\n        if (gen !== scatterLoadGeneration) return;\n        if (plotStatus) plotStatus.textContent = \"Could not load default trajectory.\";\n      });\n  }\n\n  /* ── Scatter plot load ── */\n  function loadPlot(opts) {\n    var preserveTrajectoryState = !!(opts && opts.preserveTrajectoryState);\n    var gen = ++scatterLoadGeneration;\n    dragEndpoint = null;\n    setRendering(true);\n    if (plotStatus) plotStatus.textContent = \"\";\n    var x = sx.value, y = sy.value, c = sc.value;\n    var q = \"x=\" + encodeURIComponent(x)\n      + \"&y=\" + encodeURIComponent(y)\n      + \"&color=\" + encodeURIComponent(c)\n      + \"&marker_size=2\"\n      + \"&palette=\" + encodeURIComponent(selectedTrajPalette());\n    fetch(\"{{ url_for('api_scatter') }}?\" + q)\n      .then(function(r) {\n        return r.text().then(function(text) {\n          var j;\n          try { j = JSON.parse(text); }\n          catch (e) { throw new Error(\"Scatter API did not return JSON\"); }\n          if (!r.ok) throw new Error(j.error || r.statusText);\n          return j;\n        });\n      })\n      .then(function(fig) {\n        if (gen !== scatterLoadGeneration) return;\n        fig.layout.title = \"\";\n        fig.layout.margin = Object.assign(fig.layout.margin || {}, {t: 16});\n        fig.layout.dragmode = \"pan\";\n        var axFont = {size: 15, family: \"Barlow, sans-serif\", color: \"#243b53\"};\n        fig.layout.xaxis = Object.assign(fig.layout.xaxis || {}, {title: {text: x, font: axFont}});\n        fig.layout.yaxis = Object.assign(fig.layout.yaxis || {}, {title: {text: y, font: axFont}});\n        if (/^umap/i.test(x)) fig.layout.xaxis.showticklabels = false;\n        if (/^umap/i.test(y)) fig.layout.yaxis.showticklabels = false;\n        var opts = {responsive: true};\n        var p;\n        if (!gd.data || gd.data.length === 0) {\n          p = Plotly.newPlot(gd, fig.data, fig.layout, opts);\n        } else {\n          p = Plotly.react(gd, fig.data, fig.layout, opts);\n        }\n        function afterPlot() {\n          if (gen !== scatterLoadGeneration) return;\n          setRendering(false);\n          wireUpPlotDrag();\n          syncScatterControlsAlignment();\n          var canReuseTrajectory = false;\n          if (preserveTrajectoryState) {\n            if (anchorIndicesActive && anchorIndicesActive.length >= 2) {\n              canReuseTrajectory = !!(anchorTrajXY && anchorTrajXY.length >= 2);\n            } else {\n              canReuseTrajectory = !!(\n                (editableTrajXY && editableTrajXY.length >= 2) ||\n                (startXY && endXY)\n              );\n            }\n          }\n          if (canReuseTrajectory) {\n            redrawTrajectoryOverlay();\n            requestAnimationFrame(function() {\n              try { Plotly.Plots.resize(gd); } catch (e) {}\n            });\n            return;\n          }\n          if (anchorIndicesActive && anchorIndicesActive.length >= 2) {\n            fetchTrajectoryCoords();\n          } else {\n            initDefaultTrajectory(gen);\n          }\n          requestAnimationFrame(function() {\n            try { Plotly.Plots.resize(gd); } catch (e) {}\n          });\n        }\n        if (p && typeof p.then === \"function\") {\n          p.then(afterPlot).catch(function(err) {\n            setRendering(false);\n            if (plotStatus) plotStatus.textContent = err.message || \"Could not load scatter.\";\n          });\n        } else {\n          afterPlot();\n        }\n      })\n      .catch(function(e) {\n        console.error(e);\n        setRendering(false);\n        if (plotStatus) plotStatus.textContent = e.message || \"Could not load scatter.\";\n      });\n  }\n\n  /* ── Drag handles (Start / End) ── */\n  function wireUpPlotDrag() {\n    if (dragListenersWired) return;\n    dragListenersWired = true;\n    gd.addEventListener(\"mousedown\", function(evt) {\n      if (anchorIndicesActive && anchorIndicesActive.length >= 2) return;\n      if (editableTrajXY && editableTrajXY.length >= 2) {\n        var pClickM = [evt.clientX, evt.clientY];\n        var bestI = -1;\n        var bestD = Infinity;\n        for (var mi = 0; mi < editableTrajXY.length; mi++) {\n          var pp = dataToPixelXY(editableTrajXY[mi][0], editableTrajXY[mi][1]);\n          if (!pp) continue;\n          var dd = pixelDist(pClickM[0], pClickM[1], pp[0], pp[1]);\n          if (dd < bestD) { bestD = dd; bestI = mi; }\n        }\n        if (bestI >= 0 && bestD <= DRAG_HANDLE_PX) {\n          dragPointIndex = bestI;\n          evt.preventDefault();\n          evt.stopPropagation();\n          return;\n        }\n      }\n      if (!startXY || !endXY) return;\n      var pClick = [evt.clientX, evt.clientY];\n      var pS = dataToPixelXY(startXY[0], startXY[1]);\n      var pE = dataToPixelXY(endXY[0], endXY[1]);\n      if (!pS || !pE) return;\n      var ds = pixelDist(pClick[0], pClick[1], pS[0], pS[1]);\n      var de = pixelDist(pClick[0], pClick[1], pE[0], pE[1]);\n      if (ds <= DRAG_HANDLE_PX && ds <= de) {\n        dragEndpoint = \"start\";\n        removeTrajectorySampleMarkersOnly();\n        evt.preventDefault();\n        evt.stopPropagation();\n      } else if (de <= DRAG_HANDLE_PX) {\n        dragEndpoint = \"end\";\n        removeTrajectorySampleMarkersOnly();\n        evt.preventDefault();\n        evt.stopPropagation();\n      }\n    }, true);\n    window.addEventListener(\"mousemove\", function(evt) {\n      if (dragPointIndex >= 0) {\n        var ptd = plotClickToData(evt, true);\n        if (!ptd || !editableTrajXY || !editableTrajXY.length) return;\n        if (lastTrajectoryVolumeCacheId) setGeneratedVolumesState(\"\", 0);\n        var lastIdx = editableTrajXY.length - 1;\n        if (trajectoryMode === \"direct\" && (dragPointIndex === 0 || dragPointIndex === lastIdx)) {\n          var fixedFirst = editableTrajXY[0];\n          var fixedLast = editableTrajXY[lastIdx];\n          if (dragPointIndex === 0) {\n            editableTrajXY = makeLinearEditablePath([ptd[0], ptd[1]], fixedLast, editableTrajXY.length) || editableTrajXY;\n          } else {\n            editableTrajXY = makeLinearEditablePath(fixedFirst, [ptd[0], ptd[1]], editableTrajXY.length) || editableTrajXY;\n          }\n        } else {\n          editableTrajXY[dragPointIndex] = [ptd[0], ptd[1]];\n        }\n        startXY = editableTrajXY[0].slice();\n        endXY = editableTrajXY[lastIdx].slice();\n        scheduleEditableTrajectoryRestyle();\n        return;\n      }\n      if (!dragEndpoint) return;\n      var pt = plotClickToData(evt, true);\n      if (!pt) return;\n      if (lastTrajectoryVolumeCacheId) setGeneratedVolumesState(\"\", 0);\n      if (dragEndpoint === \"start\") {\n        startXY = [pt[0], pt[1]];\n      } else {\n        endXY = [pt[0], pt[1]];\n      }\n      scheduleTrajectoryRestyle();\n    });\n    window.addEventListener(\"mouseup\", function() {\n      if (dragPointIndex >= 0) {\n        cancelEditableDragRaf();\n        restyleEditableTrajectoryFromState();\n        dragPointIndex = -1;\n        scheduleCoordsAfterDrag();\n        return;\n      }\n      if (!dragEndpoint) return;\n      var hadDrag = dragEndpoint;\n      dragEndpoint = null;\n      cancelDragRestyleRaf();\n      restyleTrajectoryLineOnly();\n      if (!anchorIndicesActive && (hadDrag === \"start\" || hadDrag === \"end\") && startXY && endXY) {\n        scheduleCoordsAfterDrag();\n      }\n    });\n  }\n\n  /* ── Axis/color change ── */\n  function triggerRedraw() {\n    preparePlotReload();\n    syncTraversalModeButtonStates();\n    loadPlot();\n  }\n  [sx, sy].forEach(function(s) {\n    s.addEventListener(\"change\", triggerRedraw);\n  });\n  sc.addEventListener(\"change\", function() {\n    loadPlot({ preserveTrajectoryState: true });\n  });\n  document.querySelectorAll(\"input[name=\\\"traj_palette\\\"]\").forEach(function(inp) {\n    inp.addEventListener(\"change\", function() {\n      loadPlot({ preserveTrajectoryState: true });\n    });\n  });\n  nPointsEl.addEventListener(\"change\", function() {\n    syncPointsSelectorRange();\n    updateGenerateVolumesButtonLabel();\n    removeTrajectorySampleMarkersOnly();\n    if (hasAnchorIndices() && currentAnchorTraversalMode() === \"graph\") return;\n    if (hasAnchorIndices()) {\n      fetchTrajectoryCoords();\n      return;\n    }\n    editableTrajXY = null;\n    if (startXY && endXY) {\n      fetchTrajectoryCoords();\n    }\n  });\n  if (maxNeighborsEl) {\n    maxNeighborsEl.addEventListener(\"change\", function() {\n      if (hasAnchorIndices() && currentAnchorTraversalMode() === \"graph\") {\n        fetchTrajectoryCoords();\n      }\n    });\n  }\n  if (avgNeighborsEl) {\n    avgNeighborsEl.addEventListener(\"change\", function() {\n      if (hasAnchorIndices() && currentAnchorTraversalMode() === \"graph\") {\n        fetchTrajectoryCoords();\n      }\n    });\n  }\n\n  updateGenerateVolumesButtonLabel();\n  syncAnchorIndicesUI();\n  syncTraversalModeButtonStates();\n  syncScatterControlsAlignment();\n  loadPlot();\n})();\n</script>\n{% endblock %}\n"
  },
  {
    "path": "cryodrgn/dashboard/trajectory.py",
    "content": "\"\"\"Pure-logic helpers for the trajectory-creator view.\n\nNothing in this module imports Flask — the functions take a\n:class:`DashboardExperiment` and plain Python dicts so they can be reused from\ntests, notebooks, and API routes alike. The routes in :mod:`app` translate\n``ValueError`` into HTTP 400 responses.\n\"\"\"\n\nfrom __future__ import annotations\n\nimport io\nimport os\nimport re\nfrom heapq import heappop, heappush\n\nimport numpy as np\n\nfrom cryodrgn.dashboard.data import DashboardExperiment\n\n# (workdir, epoch, max_neighbors, avg_neighbors) -> (neighbor_ids, neighbor_dists)\n_TRAJ_GRAPH_NEIGHBOR_CACHE: dict[\n    tuple[str, int, int, int], tuple[np.ndarray, np.ndarray]\n] = {}\n\n\n# ---------------------------------------------------------------------------\n# Axis selection / validation\n# ---------------------------------------------------------------------------\n\n\ndef has_umap_columns(exp: DashboardExperiment) -> bool:\n    return (\n        exp.umap is not None\n        and \"UMAP1\" in exp.plot_df.columns\n        and \"UMAP2\" in exp.plot_df.columns\n    )\n\n\ndef has_pc_columns(exp: DashboardExperiment) -> bool:\n    return \"PC1\" in exp.plot_df.columns and \"PC2\" in exp.plot_df.columns\n\n\ndef trajectory_default_xy_cols(cols: list[str], zdim: int) -> tuple[str, str]:\n    \"\"\"Pick default X/Y from the trajectory-allowed axis list only.\"\"\"\n    if zdim > 2 and \"PC1\" in cols and \"PC2\" in cols:\n        return \"PC1\", \"PC2\"\n    if \"UMAP1\" in cols and \"UMAP2\" in cols:\n        return \"UMAP1\", \"UMAP2\"\n    if len(cols) >= 2:\n        return cols[0], cols[1]\n    if len(cols) == 1:\n        return cols[0], cols[0]\n    return cols[0] if cols else \"z0\", cols[1] if len(cols) > 1 else \"z1\"\n\n\ndef trajectory_plot_axis_columns(e: DashboardExperiment) -> list[str]:\n    \"\"\"Axes allowed: z0..z_{D-1}, PC1..PC_D when D>2, UMAP* when UMAP exists.\"\"\"\n    zdim = int(e.z.shape[1])\n    seen: set[str] = set()\n    ordered: list[str] = []\n\n    def add(name: str) -> None:\n        if name in e.plot_df.columns and name not in seen:\n            seen.add(name)\n            ordered.append(name)\n\n    for i in range(zdim):\n        add(f\"z{i}\")\n    if zdim > 2:\n        for i in range(1, zdim + 1):\n            add(f\"PC{i}\")\n    if has_umap_columns(e):\n        umap_cols = [\n            str(c) for c in e.plot_df.columns if re.fullmatch(r\"UMAP[0-9]+\", str(c))\n        ]\n        umap_cols.sort(key=lambda c: int(c.replace(\"UMAP\", \"\")))\n        for c in umap_cols:\n            add(c)\n    return ordered\n\n\ndef _trajectory_xy_ok_for_direct(xcol: str, ycol: str) -> bool:\n    \"\"\"Direct mode linearly interpolates z — only valid in z or PC plot space.\"\"\"\n\n    def ok_one(c: str) -> bool:\n        return bool(re.fullmatch(r\"z[0-9]+\", c) or re.fullmatch(r\"PC[0-9]+\", c))\n\n    return ok_one(xcol) and ok_one(ycol)\n\n\ndef validate_trajectory_plot_axes(e: DashboardExperiment, xcol: str, ycol: str) -> None:\n    allowed = frozenset(trajectory_plot_axis_columns(e))\n    if xcol not in allowed or ycol not in allowed:\n        raise ValueError(\n            \"That axis combination is not available in trajectory creator.\"\n        )\n\n\ndef trajectory_axes_from_payload(e: DashboardExperiment, data: dict) -> tuple[str, str]:\n    xcol = str(data.get(\"x\", \"\") or \"\")\n    ycol = str(data.get(\"y\", \"\") or \"\")\n    if xcol not in e.plot_df.columns or ycol not in e.plot_df.columns:\n        raise ValueError(\"bad axis column\")\n    validate_trajectory_plot_axes(e, xcol, ycol)\n    return xcol, ycol\n\n\n# ---------------------------------------------------------------------------\n# Integer parsing (clamped) — shared across routes\n# ---------------------------------------------------------------------------\n\n\ndef parse_int_from_dict(data: dict, key: str, *, default: int, lo: int, hi: int) -> int:\n    \"\"\"Coerce ``data[key]`` to an int; clamp to ``[lo, hi]``; fall back to ``default``.\"\"\"\n    try:\n        v = int(data.get(key, default))\n    except (TypeError, ValueError):\n        return default\n    return max(lo, min(v, hi))\n\n\ndef parse_traj_points_value(data: dict, default: int = 4) -> int:\n    \"\"\"Anchor-count for graph / nearest trajectories (``[2, 20]``).\"\"\"\n    return parse_int_from_dict(data, \"n_points\", default=default, lo=2, hi=20)\n\n\ndef parse_traj_interpolation_value(\n    data: dict, key: str = \"n_points\", default: int = 4\n) -> int:\n    \"\"\"Interpolation-count for direct trajectories (``[0, 20]``).\"\"\"\n    return parse_int_from_dict(data, key, default=default, lo=0, hi=20)\n\n\ndef parse_traj_neighbor_value(data: dict, key: str, default: int) -> int:\n    \"\"\"Neighbor-count for graph trajectories (``[2, 200]``).\"\"\"\n    return parse_int_from_dict(data, key, default=default, lo=2, hi=200)\n\n\ndef trajectory_anchor_mode_params(data: dict) -> tuple[str, int, int, int]:\n    mode = str(data.get(\"mode\", \"direct\") or \"direct\")\n    if mode.strip().lower() == \"direct\":\n        n_points = parse_traj_interpolation_value(data, key=\"n_points\", default=0)\n    else:\n        n_points = parse_traj_points_value(data, default=4)\n    max_neighbors = parse_traj_neighbor_value(data, \"max_neighbors\", default=n_points)\n    avg_neighbors = parse_traj_neighbor_value(data, \"avg_neighbors\", default=n_points)\n    return mode, n_points, max_neighbors, avg_neighbors\n\n\n# ---------------------------------------------------------------------------\n# Small formatting / parsing helpers\n# ---------------------------------------------------------------------------\n\n\ndef z_traj_to_savetxt_str(z_traj: np.ndarray) -> str:\n    \"\"\"Same text layout as ``cryodrgn graph_traversal -o`` / ``np.savetxt``.\"\"\"\n    buf = io.StringIO()\n    np.savetxt(buf, z_traj)\n    return buf.getvalue()\n\n\ndef _round_direct_mode_traj_xy(traj_xy: np.ndarray) -> np.ndarray:\n    \"\"\"Snap axis coordinates to 2 or 3 decimal places per axis (depending on scale).\"\"\"\n    out = np.asarray(traj_xy, dtype=np.float64).copy()\n    for j in range(out.shape[1]):\n        col = out[:, j]\n        finite = col[np.isfinite(col)]\n        if finite.size == 0:\n            continue\n        decimals = 2 if float(np.nanmax(np.abs(finite))) >= 100.0 else 3\n        out[:, j] = np.round(col, decimals)\n    return out\n\n\ndef parse_anchor_indices_txt(raw: bytes) -> list[int]:\n    \"\"\"Parse whitespace-delimited integer indices from a UTF-8 text blob.\"\"\"\n    try:\n        txt = raw.decode(\"utf-8\")\n    except UnicodeDecodeError as err:\n        raise ValueError(\n            \"Anchor file must be UTF-8 text with space-delimited indices.\"\n        ) from err\n    toks = [t for t in re.split(r\"[\\s,;]+\", txt.strip()) if t]\n    if len(toks) < 2:\n        raise ValueError(\"Need at least two anchor indices\")\n    out: list[int] = []\n    for t in toks:\n        if not re.fullmatch(r\"-?\\d+\", t):\n            raise ValueError(f\"Invalid anchor index token: {t!r}\")\n        out.append(int(t))\n    return out\n\n\ndef _plot_row_particle_index(exp: DashboardExperiment, row_index: int) -> int:\n    ri = int(row_index)\n    if \"index\" in exp.plot_df.columns:\n        return int(exp.plot_df.iloc[ri][\"index\"])\n    return ri\n\n\n# ---------------------------------------------------------------------------\n# Trajectory computation\n# ---------------------------------------------------------------------------\n\n\ndef _compute_trajectory_from_anchor_indices(\n    e: DashboardExperiment,\n    anchor_indices: list[int],\n    xcol: str,\n    ycol: str,\n) -> tuple[np.ndarray, list[int], np.ndarray]:\n    \"\"\"One latent point per anchor (rows in ``z.N.pkl``), in order.\"\"\"\n    n = int(e.z.shape[0])\n    rows: list[int] = []\n    for a in anchor_indices:\n        ai = int(a)\n        if ai < 0 or ai >= n:\n            raise ValueError(\n                f\"Anchor index {ai} out of range for z embeddings [0, {n}).\"\n            )\n        rows.append(ai)\n    zs = np.asarray(rows, dtype=int)\n    z_traj = e.z[zs]\n    coords = e.plot_df[[xcol, ycol]].values.astype(np.float64)\n    traj_xy = coords[zs]\n    return z_traj, rows, traj_xy\n\n\ndef _compute_direct_anchor_trajectory(\n    e: DashboardExperiment,\n    anchor_indices: list[int],\n    xcol: str,\n    ycol: str,\n    interpolation_points: int,\n) -> tuple[np.ndarray, list[int] | None, np.ndarray]:\n    \"\"\"Match ``cryodrgn direct_traversal`` for anchor interpolation in z-space.\"\"\"\n    z_anchor, rows, anchor_xy = _compute_trajectory_from_anchor_indices(\n        e, anchor_indices, xcol, ycol\n    )\n    if len(rows) < 2:\n        raise ValueError(\"Need at least two anchor indices\")\n    if interpolation_points < 0:\n        raise ValueError(\"Interpolation points must be >= 0\")\n    n_points = int(interpolation_points) + 2\n\n    z_parts: list[np.ndarray] = []\n    xy_parts: list[np.ndarray] = []\n    for i in range(len(rows) - 1):\n        z_start = z_anchor[i]\n        z_end = z_anchor[i + 1]\n        xy_start = anchor_xy[i]\n        xy_end = anchor_xy[i + 1]\n        t = np.linspace(0.0, 1.0, n_points, dtype=np.float64)\n        z_parts.append((np.outer(1.0 - t, z_start) + np.outer(t, z_end))[:-1])\n        xy_parts.append((np.outer(1.0 - t, xy_start) + np.outer(t, xy_end))[:-1])\n    z_parts.append(z_anchor[-1:].copy())\n    xy_parts.append(anchor_xy[-1:].copy())\n    return np.concatenate(z_parts, axis=0), None, np.concatenate(xy_parts, axis=0)\n\n\ndef _graph_neighbor_arrays(\n    e: DashboardExperiment,\n    *,\n    max_neighbors: int,\n    avg_neighbors: int,\n) -> tuple[np.ndarray, np.ndarray]:\n    \"\"\"Nearest-neighbor arrays for graph traversal (cached by workdir+epoch).\"\"\"\n    k = max(2, int(max_neighbors))\n    avg = max(1, int(avg_neighbors))\n    key = (e.workdir, int(e.epoch), k, avg)\n    cached = _TRAJ_GRAPH_NEIGHBOR_CACHE.get(key)\n    if cached is not None:\n        return cached\n\n    from scipy import spatial\n\n    z = np.asarray(e.z, dtype=np.float64)\n    n = int(z.shape[0])\n    if n < 2:\n        raise ValueError(\"Need at least two latent points for graph traversal.\")\n    k_eff = min(k + 1, n)\n    tree = spatial.KDTree(z)\n    q_dist, q_neighbors = tree.query(z, k=k_eff)\n    neighbors = np.atleast_2d(np.asarray(q_neighbors, dtype=np.int64))\n    ndist = np.atleast_2d(np.asarray(q_dist, dtype=np.float64))\n\n    # Drop self-neighbor (distance 0); keep up to ``k`` true neighbors.\n    neighbors = np.asarray(neighbors[:, 1:], dtype=np.int64)\n    ndist = np.asarray(ndist[:, 1:], dtype=np.float64)\n    if neighbors.shape[1] == 0:\n        raise ValueError(\"Could not build nearest-neighbor graph from latent points.\")\n\n    # Match graph_traversal's average-neighbor thresholding behaviour.\n    total_neighbors = max(1, min(int(n * avg), int(ndist.size)))\n    flat = np.sort(ndist.reshape(-1))\n    max_dist = float(flat[total_neighbors - 1])\n    keep = ndist <= max_dist\n    neighbors = np.where(keep, neighbors, -1)\n    ndist = np.where(keep, ndist, np.inf)\n\n    _TRAJ_GRAPH_NEIGHBOR_CACHE[key] = (neighbors, ndist)\n    return neighbors, ndist\n\n\ndef _dijkstra_path_from_neighbors(\n    neighbors: np.ndarray, dists: np.ndarray, src: int, dest: int\n) -> list[int] | None:\n    \"\"\"Shortest path in a sparse directed neighbor graph (``-1``/``inf`` = no edge).\"\"\"\n    if src == dest:\n        return [int(src)]\n    n = int(neighbors.shape[0])\n    inf = float(\"inf\")\n    dist = np.full(n, inf, dtype=np.float64)\n    pred = np.full(n, -1, dtype=np.int64)\n    visited = np.zeros(n, dtype=bool)\n    dist[src] = 0.0\n    q: list[tuple[float, int]] = [(0.0, int(src))]\n\n    while q:\n        cur_d, v = heappop(q)\n        if visited[v]:\n            continue\n        visited[v] = True\n        if v == dest:\n            break\n        n_ids = neighbors[v]\n        n_ds = dists[v]\n        for j in range(n_ids.shape[0]):\n            u = int(n_ids[j])\n            w = float(n_ds[j])\n            if u < 0 or not np.isfinite(w):\n                continue\n            nd = cur_d + w\n            if nd < dist[u]:\n                dist[u] = nd\n                pred[u] = v\n                heappush(q, (nd, u))\n\n    if not np.isfinite(dist[dest]):\n        return None\n    path = [int(dest)]\n    cur = int(dest)\n    while cur != int(src):\n        cur = int(pred[cur])\n        if cur < 0:\n            return None\n        path.append(cur)\n    path.reverse()\n    return path\n\n\ndef _compute_graph_anchor_trajectory(\n    e: DashboardExperiment,\n    anchor_indices: list[int],\n    xcol: str,\n    ycol: str,\n    max_neighbors: int,\n    avg_neighbors: int,\n) -> tuple[np.ndarray, list[int], np.ndarray]:\n    \"\"\"Match ``cryodrgn graph_traversal`` for anchor-to-anchor shortest paths.\"\"\"\n    _z_anchor, rows, _anchor_xy = _compute_trajectory_from_anchor_indices(\n        e, anchor_indices, xcol, ycol\n    )\n    neighbors, ndist = _graph_neighbor_arrays(\n        e, max_neighbors=max_neighbors, avg_neighbors=avg_neighbors\n    )\n    full_path: list[int] = []\n    for i in range(len(rows) - 1):\n        src = int(rows[i])\n        dest = int(rows[i + 1])\n        path = _dijkstra_path_from_neighbors(neighbors, ndist, src, dest)\n        if not path:\n            raise ValueError(\n                f\"Could not find graph path between anchors {src} and {dest}.\"\n            )\n        if full_path and full_path[-1] == path[0]:\n            full_path.extend(path[1:])\n        else:\n            full_path.extend(path)\n    if not full_path:\n        raise ValueError(\"Could not construct graph traversal path from given anchors.\")\n\n    pidx = np.asarray(full_path, dtype=int)\n    z_traj = e.z[pidx]\n    coords = e.plot_df[[xcol, ycol]].values.astype(np.float64)\n    traj_xy = coords[pidx]\n    return z_traj, full_path, traj_xy\n\n\ndef parse_trajectory_request_body(e: DashboardExperiment, data: dict) -> dict:\n    \"\"\"Validate a trajectory POST JSON body (shared by coords-only and volume decode).\"\"\"\n    raw_anchors = data.get(\"anchor_indices\")\n    if isinstance(raw_anchors, list) and len(raw_anchors) >= 2:\n        try:\n            anchor_indices = [int(x) for x in raw_anchors]\n        except (TypeError, ValueError) as err:\n            raise ValueError(\"anchor_indices must be a list of integers\") from err\n        xcol, ycol = trajectory_axes_from_payload(e, data)\n        mode = str(data.get(\"mode\", \"direct\")).strip().lower()\n        if mode not in (\"direct\", \"graph\"):\n            raise ValueError('anchor mode must be \"direct\" or \"graph\".')\n        if mode == \"direct\":\n            n_points = parse_traj_interpolation_value(data, key=\"n_points\", default=0)\n        else:\n            n_points = parse_traj_points_value(data, default=4)\n        max_neighbors = parse_traj_neighbor_value(\n            data, \"max_neighbors\", default=max(2, n_points)\n        )\n        avg_neighbors = parse_traj_neighbor_value(\n            data, \"avg_neighbors\", default=max(2, n_points)\n        )\n        return {\n            \"use_anchors\": True,\n            \"anchor_indices\": anchor_indices,\n            \"xcol\": xcol,\n            \"ycol\": ycol,\n            \"mode\": mode,\n            \"n_points\": n_points,\n            \"max_neighbors\": max_neighbors,\n            \"avg_neighbors\": avg_neighbors,\n        }\n\n    mode = str(data.get(\"mode\", \"direct\")).strip().lower()\n    if mode not in (\"direct\", \"nearest\"):\n        raise ValueError('mode must be \"direct\" or \"nearest\".')\n\n    raw_traj_xy = data.get(\"traj_xy\")\n    traj_xy_custom = sx0 = sy0 = ex0 = ey0 = None\n    if isinstance(raw_traj_xy, list) and len(raw_traj_xy) >= 2:\n        pts: list[list[float]] = []\n        for i, p in enumerate(raw_traj_xy[:200]):\n            if not isinstance(p, list) or len(p) != 2:\n                raise ValueError(f\"traj_xy[{i}] must be [x, y].\")\n            try:\n                pts.append([float(p[0]), float(p[1])])\n            except (TypeError, ValueError) as err:\n                raise ValueError(f\"traj_xy[{i}] has non-numeric coordinates.\") from err\n        traj_xy_custom = pts\n        sx0, sy0 = pts[0]\n        ex0, ey0 = pts[-1]\n    else:\n        start_xy = data.get(\"start\")\n        end_xy = data.get(\"end\")\n        if (\n            not isinstance(start_xy, list)\n            or len(start_xy) != 2\n            or not isinstance(end_xy, list)\n            or len(end_xy) != 2\n        ):\n            raise ValueError(\"start and end must be [x, y] coordinate pairs.\")\n        try:\n            sx0, sy0 = float(start_xy[0]), float(start_xy[1])\n            ex0, ey0 = float(end_xy[0]), float(end_xy[1])\n        except (TypeError, ValueError) as err:\n            raise ValueError(\"start/end coordinates must be numeric.\") from err\n\n    xcol, ycol = trajectory_axes_from_payload(e, data)\n    if mode == \"direct\" and not _trajectory_xy_ok_for_direct(xcol, ycol):\n        raise ValueError(\n            \"Direct traversal is only available for principal-component or z latent axes.\"\n        )\n    n_points = parse_traj_points_value(data, default=4)\n    return {\n        \"use_anchors\": False,\n        \"mode\": mode,\n        \"sx0\": sx0,\n        \"sy0\": sy0,\n        \"ex0\": ex0,\n        \"ey0\": ey0,\n        \"xcol\": xcol,\n        \"ycol\": ycol,\n        \"n_points\": n_points,\n        \"traj_xy_custom\": traj_xy_custom,\n    }\n\n\ndef compute_trajectory_latent_path(\n    e: DashboardExperiment, p: dict\n) -> tuple[np.ndarray, list[int] | None, np.ndarray]:\n    \"\"\"Return ``(z_traj, traj_rows_or_None, traj_xy)`` for the parsed body ``p``.\"\"\"\n    if p.get(\"use_anchors\"):\n        if p[\"mode\"] == \"direct\":\n            return _compute_direct_anchor_trajectory(\n                e,\n                p[\"anchor_indices\"],\n                p[\"xcol\"],\n                p[\"ycol\"],\n                int(p[\"n_points\"]),\n            )\n        return _compute_graph_anchor_trajectory(\n            e,\n            p[\"anchor_indices\"],\n            p[\"xcol\"],\n            p[\"ycol\"],\n            max_neighbors=int(p.get(\"max_neighbors\", p[\"n_points\"])),\n            avg_neighbors=int(p.get(\"avg_neighbors\", p[\"n_points\"])),\n        )\n\n    mode = p[\"mode\"]\n    sx0, sy0 = p[\"sx0\"], p[\"sy0\"]\n    ex0, ey0 = p[\"ex0\"], p[\"ey0\"]\n    xcol, ycol = p[\"xcol\"], p[\"ycol\"]\n    n_points = p[\"n_points\"]\n    coords = e.plot_df[[xcol, ycol]].values.astype(np.float64)\n\n    custom_xy = p.get(\"traj_xy_custom\")\n    if custom_xy is not None:\n        pts = np.asarray(custom_xy, dtype=np.float64)\n        traj_rows = [int(np.argmin(np.sum((coords - pt) ** 2, axis=1))) for pt in pts]\n        z_traj = e.z[np.asarray(traj_rows, dtype=int)]\n        if mode == \"nearest\":\n            return z_traj, traj_rows, coords[np.asarray(traj_rows, dtype=int)]\n        return z_traj, None, _round_direct_mode_traj_xy(pts)\n\n    if mode == \"direct\":\n        start_pt = np.array([sx0, sy0])\n        end_pt = np.array([ex0, ey0])\n        start_row = int(np.argmin(np.sum((coords - start_pt) ** 2, axis=1)))\n        end_row = int(np.argmin(np.sum((coords - end_pt) ** 2, axis=1)))\n        t = np.linspace(0.0, 1.0, n_points, dtype=np.float64)\n        z_traj = np.outer(1.0 - t, e.z[start_row]) + np.outer(t, e.z[end_row])\n        traj_xy = _round_direct_mode_traj_xy(\n            np.outer(1.0 - t, start_pt) + np.outer(t, end_pt)\n        )\n        return z_traj, None, traj_xy\n\n    t = np.linspace(0.0, 1.0, n_points, dtype=np.float64)\n    line_xy = np.outer(1.0 - t, np.array([sx0, sy0])) + np.outer(\n        t, np.array([ex0, ey0])\n    )\n    traj_rows = [int(np.argmin(np.sum((coords - pt) ** 2, axis=1))) for pt in line_xy]\n    z_traj = e.z[np.array(traj_rows)]\n    return z_traj, traj_rows, coords[np.array(traj_rows)]\n\n\n# ---------------------------------------------------------------------------\n# JSON payload assembly\n# ---------------------------------------------------------------------------\n\n\ndef trajectory_shared_json_payload(\n    e: DashboardExperiment,\n    z_traj: np.ndarray,\n    traj_rows: list[int] | None,\n    traj_xy: np.ndarray,\n    *,\n    mode: str,\n    n_points: int,\n    xcol: str,\n    ycol: str,\n) -> dict:\n    payload: dict = {\n        \"ok\": True,\n        \"n_points\": n_points,\n        \"mode\": mode,\n        \"traj_rows\": traj_rows,\n        \"traj_xy\": traj_xy.tolist(),\n        \"z_traj\": z_traj.tolist(),\n        \"z_path_txt\": z_traj_to_savetxt_str(z_traj),\n        \"xcol\": xcol,\n        \"ycol\": ycol,\n    }\n    if traj_rows is not None and mode in (\"nearest\", \"graph\"):\n        payload[\"traj_particle_indices\"] = [\n            _plot_row_particle_index(e, r) for r in traj_rows\n        ]\n    return payload\n\n\ndef direct_anchor_particle_indices_payload(\n    *, anchor_indices: list[int], interpolation_points: int, n_total: int\n) -> list[int | None] | None:\n    \"\"\"Row-aligned particle IDs for direct-anchor trajectories.\n\n    Anchor rows carry particle indices; interpolated rows are ``None``.\n    \"\"\"\n    if len(anchor_indices) < 2 or n_total <= 0:\n        return None\n    if interpolation_points <= 0:\n        if len(anchor_indices) != n_total:\n            return None\n        return [int(a) for a in anchor_indices]\n    per_seg = int(interpolation_points) + 1\n    expected = (len(anchor_indices) - 1) * per_seg + 1\n    if expected != n_total:\n        return None\n    out: list[int | None] = [None] * n_total\n    out[0] = int(anchor_indices[0])\n    for seg_i in range(1, len(anchor_indices)):\n        row_i = seg_i * per_seg\n        if 0 <= row_i < n_total:\n            out[row_i] = int(anchor_indices[seg_i])\n    return out\n\n\ndef trajectory_anchor_payload_from_indices(\n    e: DashboardExperiment,\n    anchor_indices: list[int],\n    xcol: str,\n    ycol: str,\n    *,\n    mode: str = \"direct\",\n    n_points: int = 4,\n    max_neighbors: int | None = None,\n    avg_neighbors: int | None = None,\n) -> dict:\n    \"\"\"Build coords/volume JSON for a list of dataset indices (``z.N.pkl`` rows).\"\"\"\n    mode = str(mode).strip().lower()\n    if mode not in (\"direct\", \"graph\"):\n        mode = \"direct\"\n    if mode == \"direct\":\n        n_points = max(0, min(int(n_points), 20))\n    else:\n        n_points = max(2, min(int(n_points), 20))\n    max_neighbors = (\n        n_points if max_neighbors is None else max(2, min(int(max_neighbors), 200))\n    )\n    avg_neighbors = (\n        n_points if avg_neighbors is None else max(2, min(int(avg_neighbors), 200))\n    )\n    p = {\n        \"use_anchors\": True,\n        \"anchor_indices\": anchor_indices,\n        \"xcol\": xcol,\n        \"ycol\": ycol,\n        \"mode\": mode,\n        \"n_points\": n_points,\n        \"max_neighbors\": max_neighbors,\n        \"avg_neighbors\": avg_neighbors,\n    }\n    z_traj, traj_rows, traj_xy = compute_trajectory_latent_path(e, p)\n    payload = trajectory_shared_json_payload(\n        e,\n        z_traj,\n        traj_rows,\n        traj_xy,\n        mode=mode,\n        n_points=n_points,\n        xcol=xcol,\n        ycol=ycol,\n    )\n    if \"traj_particle_indices\" not in payload and mode == \"direct\":\n        pidx = direct_anchor_particle_indices_payload(\n            anchor_indices=anchor_indices,\n            interpolation_points=n_points,\n            n_total=int(np.asarray(z_traj).shape[0]),\n        )\n        if pidx is not None:\n            payload[\"traj_particle_indices\"] = pidx\n    payload[\"anchor_indices\"] = anchor_indices\n    return payload\n\n\n# ---------------------------------------------------------------------------\n# Dataset-index lookups (k-means centers, random, filter-inds)\n# ---------------------------------------------------------------------------\n\n\ndef kmeans_centers_ind_path(e: DashboardExperiment) -> str:\n    return os.path.join(\n        e.workdir,\n        f\"analyze.{e.epoch}\",\n        f\"kmeans{e.kmeans_folder_id}\",\n        \"centers_ind.txt\",\n    )\n\n\ndef load_kmeans_center_indices(e: DashboardExperiment) -> list[int]:\n    path = kmeans_centers_ind_path(e)\n    if not os.path.isfile(path):\n        raise ValueError(\n            f\"No k-means centers_ind.txt at {path}. \"\n            \"Run cryodrgn analyze with k-means first.\"\n        )\n    raw = np.loadtxt(path)\n    arr = np.atleast_1d(raw).astype(int).ravel()\n    if arr.size < 2:\n        raise ValueError(\"Need at least two k-means center indices\")\n    return arr.tolist()\n\n\ndef random_dataset_indices(e: DashboardExperiment, k: int = 10) -> list[int]:\n    \"\"\"Up to ``k`` distinct random row indices into ``z``.\"\"\"\n    n = int(e.z.shape[0])\n    if n < 2:\n        raise ValueError(\"Dataset has fewer than 2 particles\")\n    rng = np.random.default_rng()\n    return rng.choice(n, size=min(int(k), n), replace=False).astype(int).tolist()\n\n\ndef plot_df_rows_for_dataset_indices(\n    exp: DashboardExperiment, dataset_indices: np.ndarray\n) -> list[int]:\n    \"\"\"Map saved dataset indices to ``plot_df`` row positions (``[]`` if empty).\"\"\"\n    want_arr = np.asarray(dataset_indices).ravel().astype(int, copy=False)\n    if want_arr.size == 0:\n        return []\n    mask = np.isin(np.asarray(exp.all_indices), want_arr, assume_unique=False)\n    return np.nonzero(mask)[0].astype(int).tolist()\n\n\ndef default_trajectory_endpoints_xy(\n    e: DashboardExperiment, xcol: str, ycol: str\n) -> tuple[list[float], list[float]]:\n    \"\"\"Start/end in plot space along the long axis of the 2-D point cloud.\n\n    The segment passes through the centroid and spans from the minimum to the\n    maximum projection of points onto the first principal direction (SVD of\n    the centred coordinates, with an axis-aligned fallback).\n    \"\"\"\n    sub = e.plot_df[[xcol, ycol]].dropna()\n    if len(sub) < 2:\n        raise ValueError(\"not enough finite points for default trajectory\")\n    xy = sub.values.astype(np.float64)\n    mu = xy.mean(axis=0)\n    xc = xy - mu\n    span = xc.max(axis=0) - xc.min(axis=0)\n    if not np.any(np.isfinite(span)) or float(np.nanmax(span)) < 1e-15:\n        return mu.tolist(), (mu + np.array([1e-6, 0.0])).tolist()\n\n    v = (\n        np.array([1.0, 0.0])\n        if float(span[0]) >= float(span[1])\n        else np.array([0.0, 1.0])\n    )\n    try:\n        _u, _s, vt = np.linalg.svd(xc, full_matrices=False)\n        if vt.shape[0] >= 1:\n            cand = vt[0].astype(np.float64)\n            nrm = float(np.linalg.norm(cand))\n            if nrm > 1e-15:\n                v = cand / nrm\n    except np.linalg.LinAlgError:\n        pass\n\n    t = xc @ v\n    t_min = float(np.min(t))\n    t_max = float(np.max(t))\n    if np.isclose(t_min, t_max):\n        bump = max(float(np.nanmax(span)), 1.0) * 0.05\n        return (\n            (mu + (t_min - bump) * v).tolist(),\n            (mu + (t_max + bump) * v).tolist(),\n        )\n    return (mu + t_min * v).tolist(), (mu + t_max * v).tolist()\n"
  },
  {
    "path": "cryodrgn/dataset.py",
    "content": "\"\"\"Classes for using particle image datasets in PyTorch learning methods.\n\nThis module contains classes that implement various preprocessing and data access\nmethods acting on the image data stored in a cryodrgn.source.ImageSource class.\nThese methods are used by learning methods such as those used in volume reconstruction\nalgorithms; the classes are thus implemented as children of torch.utils.data.Dataset\nto allow them to inherit behaviour such as batch training.\n\nFor example, during initialization, ImageDataset initializes an ImageSource class and\nthen also estimates normalization parameters, a non-trivial computational step. When\nimage data is retrieved during model training using __getitem__, the data is whitened\nusing these parameters.\n\n\"\"\"\nimport numpy as np\nfrom collections import Counter, OrderedDict\n\nimport logging\nimport torch\nfrom typing import Optional, Tuple, Union\nfrom cryodrgn import fft\nfrom cryodrgn.source import ImageSource, StarfileSource, parse_star\nfrom cryodrgn.masking import spherical_window_mask\n\nfrom torch.utils.data import DataLoader\nfrom torch.utils.data.sampler import BatchSampler, RandomSampler, SequentialSampler\n\nlogger = logging.getLogger(__name__)\n\n\nclass ImageDataset(torch.utils.data.Dataset):\n    def __init__(\n        self,\n        mrcfile,\n        lazy=True,\n        norm=None,\n        keepreal=False,\n        invert_data=False,\n        ind=None,\n        window=True,\n        datadir=None,\n        window_r=0.85,\n        max_threads=16,\n        device: Union[str, torch.device] = \"cpu\",\n    ):\n        self.keepreal = keepreal\n        datadir = datadir or \"\"\n        self.ind = ind\n        self.src = ImageSource.from_file(\n            mrcfile,\n            lazy=lazy,\n            datadir=datadir,\n            indices=ind,\n            max_threads=max_threads,\n        )\n        ny = self.src.D\n        assert ny % 2 == 0, \"Image size must be even.\"\n        self.N = self.src.n\n        self.D = ny + 1  # after symmetrization\n        self.invert_data = invert_data\n\n        if window:\n            self.window = spherical_window_mask(D=ny, in_rad=window_r, out_rad=0.99).to(\n                device\n            )\n        else:\n            self.window = None\n\n        norm = norm or self.estimate_normalization()\n        norm_real = self.estimate_normalization_real()\n        self.norm_real = [float(x) for x in norm_real]\n        self.norm = [float(x) for x in norm]\n        self.device = device\n        self.lazy = lazy\n\n        if np.issubdtype(self.src.dtype, np.integer):\n            self.window = self.window.int()\n\n    def estimate_normalization(self, n=1000):\n        n = min(n, self.N) if n is not None else self.N\n        indices = range(0, self.N, self.N // n)  # FIXME: what if the data is not IID??\n\n        imgs = torch.stack([fft.ht2_center(img) for img in self.src.images(indices)])\n        if self.invert_data:\n            imgs *= -1\n\n        imgs = fft.symmetrize_ht(imgs)\n        norm = (0, torch.std(imgs))\n        logger.info(\"Normalizing HT by {} +/- {}\".format(*norm))\n\n        return norm\n\n    def estimate_normalization_real(self, n=1000):\n        n = min(n, self.N) if n is not None else self.N\n        indices = range(0, self.N, self.N // n)  # FIXME: what if the data is not IID??\n        imgs = self.src.images(indices)\n        norm = (torch.mean(imgs), torch.std(imgs))\n        logger.info(\"Normalized real space images by {} +/- {}\".format(*norm))\n\n        return norm\n\n    def _process(self, data):\n        if data.ndim == 2:\n            data = data[np.newaxis, ...]\n        if self.window is not None:\n            data *= self.window\n        if self.invert_data:\n            data *= -1\n\n        f_data = fft.ht2_center(data)\n        f_data = fft.symmetrize_ht(f_data)\n        f_data = (f_data - self.norm[0]) / self.norm[1]\n\n        if self.keepreal:\n            r_data = (data - self.norm_real[0]) / self.norm_real[1]\n        else:\n            r_data = None\n\n        return r_data, f_data\n\n    def __len__(self):\n        return self.N\n\n    def __getitem__(self, index):\n        if isinstance(index, list):\n            index = torch.Tensor(index).to(torch.long)\n\n        r_particles, f_particles = self._process(self.src.images(index).to(self.device))\n\n        # this is why it is tricky for index to be allowed to be a list!\n        if r_particles is not None and len(r_particles.shape) == 2:\n            r_particles = r_particles[np.newaxis, ...]\n        if f_particles is not None and len(f_particles.shape) == 2:\n            f_particles = f_particles[np.newaxis, ...]\n\n        if isinstance(index, (int, np.integer)):\n            logger.debug(f\"ImageDataset returning images at index ({index})\")\n        else:\n            logger.debug(\n                f\"ImageDataset returning images for {len(index)} indices:\"\n                f\" ({index[0]}..{index[-1]})\"\n            )\n\n        return {\n            \"y_real\": r_particles,\n            \"y\": f_particles,\n            \"r_tilt\": None,\n            \"tilt\": None,\n            \"index\": index,\n        }\n\n    def get_slice(\n        self, start: int, stop: int\n    ) -> Tuple[np.ndarray, Optional[np.ndarray]]:\n        return (\n            self.src.images(slice(start, stop), require_contiguous=True).numpy(),\n            None,\n        )\n\n\nclass TiltSeriesData(ImageDataset):\n    \"\"\"\n    Class representing tilt series\n    \"\"\"\n\n    def __init__(\n        self,\n        tiltstar,\n        ntilts=None,\n        random_tilts=False,\n        ind=None,\n        voltage=None,\n        expected_res=None,\n        dose_per_tilt=None,\n        angle_per_tilt=None,\n        **kwargs,\n    ):\n        # Note: ind is the indices of the *tilts*, not the particles\n        super().__init__(tiltstar, ind=ind, **kwargs)\n\n        # Parse unique particles from _rlnGroupName\n        star_df, _ = parse_star(tiltstar)\n        assert isinstance(self.src, StarfileSource)\n        # star_df = self.src.df\n        if ind is not None:\n            star_df = star_df.loc[ind]\n\n        if \"_rlnGroupName\" in star_df.columns:\n            group_name = list(star_df[\"_rlnGroupName\"])\n        elif \"_rlnGroupNumber\" in star_df.columns:\n            group_name = list(star_df[\"_rlnGroupNumber\"])\n        else:\n            raise ValueError(\n                \"No tilt-series group name or number column found in star file!\"\n            )\n\n        particles = OrderedDict()\n        for ii, gn in enumerate(group_name):\n            if gn not in particles:\n                particles[gn] = []\n            particles[gn].append(ii)\n        self.particles = [np.asarray(pp, dtype=int) for pp in particles.values()]\n        self.Np = len(particles)\n        self.ctfscalefactor = np.asarray(\n            star_df[\"_rlnCtfScalefactor\"], dtype=np.float32\n        )\n        self.tilt_numbers = np.zeros(self.N)\n        for ind in self.particles:\n            sort_idxs = self.ctfscalefactor[ind].argsort()\n            ranks = np.empty_like(sort_idxs)\n            ranks[sort_idxs[::-1]] = np.arange(len(ind))\n            self.tilt_numbers[ind] = ranks\n\n        self.tilt_numbers = torch.tensor(self.tilt_numbers).to(self.device)\n        logger.info(f\"Loaded {self.N} tilts for {self.Np} particles\")\n        counts = Counter(group_name)\n        unique_counts = set(counts.values())\n        logger.info(f\"{unique_counts} tilts per particle\")\n\n        self.counts = counts\n        self.ntilts = ntilts or min(unique_counts)\n        assert self.ntilts <= min(unique_counts)\n        self.random_tilts = random_tilts\n        self.voltage = voltage\n        self.dose_per_tilt = dose_per_tilt\n\n        # Assumes dose-symmetric tilt scheme\n        # As implemented in Hagen, Wan, Briggs J. Struct. Biol. 2017\n        self.tilt_angles = None\n        if angle_per_tilt is not None:\n            self.tilt_angles = angle_per_tilt * torch.ceil(self.tilt_numbers / 2)\n            self.tilt_angles = self.tilt_angles.to(self.device)\n\n    def __len__(self):\n        return self.Np\n\n    def __getitem__(self, index) -> dict[str, torch.Tensor]:\n        if isinstance(index, list):\n            index = torch.Tensor(index).to(torch.long)\n        tilt_indices = []\n\n        for ii in index:\n            if self.random_tilts:\n                tilt_index = np.random.choice(\n                    self.particles[ii], self.ntilts, replace=False\n                )\n            else:\n                # take the first ntilts\n                tilt_index = self.particles[ii][0 : self.ntilts]\n            tilt_indices.append(tilt_index)\n\n        tilt_indices = np.concatenate(tilt_indices)\n        r_images, f_images = self._process(\n            self.src.images(tilt_indices).to(self.device)\n        )\n\n        return {\n            \"y\": f_images,\n            \"y_real\": r_images,\n            \"tilt_index\": tilt_indices,\n            \"index\": index,\n        }\n\n    @classmethod\n    def parse_particle_tilt(\n        cls, tiltstar: str\n    ) -> tuple[list[np.ndarray], dict[np.int64, int]]:\n        star_df, _ = parse_star(tiltstar)\n\n        if \"_rlnGroupName\" in star_df.columns:\n            group_name = list(star_df[\"_rlnGroupName\"])\n        elif \"_rlnGroupNumber\" in star_df.columns:\n            group_name = list(star_df[\"_rlnGroupNumber\"])\n        else:\n            raise ValueError(\n                \"No tilt-series group name or number column found in star file!\"\n            )\n\n        particles = OrderedDict()\n        for ii, gn in enumerate(group_name):\n            if gn not in particles:\n                particles[gn] = []\n            particles[gn].append(ii)\n\n        particles = [np.asarray(pp, dtype=int) for pp in particles.values()]\n        particles_to_tilts = particles\n        tilts_to_particles = {}\n\n        for i, j in enumerate(particles):\n            for jj in j:\n                tilts_to_particles[jj] = i\n\n        return particles_to_tilts, tilts_to_particles\n\n    @classmethod\n    def particles_to_tilts(\n        cls, particles_to_tilts: list[np.ndarray], particles: np.ndarray\n    ) -> np.ndarray:\n        tilts = [particles_to_tilts[int(i)] for i in particles]\n        tilts = np.concatenate(tilts)\n\n        return tilts\n\n    @classmethod\n    def tilts_to_particles(cls, tilts_to_particles, tilts):\n        particles = [tilts_to_particles[i] for i in tilts]\n        particles = np.array(sorted(set(particles)))\n        return particles\n\n    def get_tilt(self, index):\n        return super().__getitem__(index)\n\n    def get_tilt_particle(self, index) -> int:\n        \"\"\"Get the particle index for a given tilt index.\"\"\"\n        for p_i, p_tilts in enumerate(self.particles):\n            if index in p_tilts:\n                return p_i\n\n        return None\n\n    def get_slice(self, start: int, stop: int) -> Tuple[np.ndarray, np.ndarray]:\n        # we have to fetch all the tilts to stay contiguous, and then subset\n        tilt_indices = [self.particles[index] for index in range(start, stop)]\n        cat_tilt_indices = np.concatenate(tilt_indices)\n        images = self.src.images(cat_tilt_indices, require_contiguous=True)\n\n        tilt_masks = []\n        for tilt_idx in tilt_indices:\n            tilt_mask = np.zeros(len(tilt_idx), dtype=np.bool)\n            if self.random_tilts:\n                tilt_mask_idx = np.random.choice(\n                    len(tilt_idx), self.ntilts, replace=False\n                )\n                tilt_mask[tilt_mask_idx] = True\n            else:\n                i = (len(tilt_idx) - self.ntilts) // 2\n                tilt_mask[i : i + self.ntilts] = True\n            tilt_masks.append(tilt_mask)\n        tilt_masks = np.concatenate(tilt_masks)\n        selected_images = images[tilt_masks]\n        selected_tilt_indices = cat_tilt_indices[tilt_masks]\n\n        return selected_images.numpy(), selected_tilt_indices\n\n    def critical_exposure(self, freq):\n        assert (\n            self.voltage is not None\n        ), \"Critical exposure calculation requires voltage\"\n\n        assert (\n            self.voltage == 300 or self.voltage == 200\n        ), \"Critical exposure calculation requires 200kV or 300kV imaging\"\n\n        # From Grant and Grigorieff, 2015\n        scale_factor = 1\n        if self.voltage == 200:\n            scale_factor = 0.75\n        critical_exp = torch.pow(freq, -1.665)\n        critical_exp = torch.mul(critical_exp, scale_factor * 0.245)\n        return torch.add(critical_exp, 2.81)\n\n    def get_dose_filters(self, tilt_index, lattice, Apix):\n        D = lattice.D\n\n        N = len(tilt_index)\n        freqs = lattice.freqs2d / Apix  # D/A\n        x = freqs[..., 0]\n        y = freqs[..., 1]\n        s2 = x**2 + y**2\n        s = torch.sqrt(s2)\n\n        cumulative_dose = self.tilt_numbers[tilt_index] * self.dose_per_tilt\n        cd_tile = torch.repeat_interleave(cumulative_dose, D * D).view(N, -1)\n\n        ce = self.critical_exposure(s).to(self.device)\n        ce_tile = ce.repeat(N, 1)\n\n        oe_tile = ce_tile * 2.51284  # Optimal exposure\n        oe_mask = (cd_tile < oe_tile).long()\n\n        freq_correction = torch.exp(-0.5 * cd_tile / ce_tile)\n        freq_correction = torch.mul(freq_correction, oe_mask)\n        angle_correction = torch.cos(self.tilt_angles[tilt_index] * np.pi / 180)\n        ac_tile = torch.repeat_interleave(angle_correction, D * D).view(N, -1)\n\n        return torch.mul(freq_correction, ac_tile).float()\n\n    def optimal_exposure(self, freq):\n        return 2.51284 * self.critical_exposure(freq)\n\n\nclass DataShuffler:\n    def __init__(\n        self, dataset: ImageDataset, batch_size, buffer_size, dtype=np.float32\n    ):\n        if not all(dataset.src.indices == np.arange(dataset.N)):\n            raise NotImplementedError(\n                \"--ind is not supported for the data shuffler. \"\n                \"The purpose of the shuffler is to load chunks contiguously during \"\n                \"lazy loading on huge datasets, which doesn't work with --ind subsets. \"\n                \"We recommend instead using --ind during preprocessing (e.g. with \"\n                \"`cryodrgn downsample`) if you aim to use the shuffler or simply \"\n                \"pass --lazy for on-the-fly data loading (potentially slower).\"\n            )\n\n        self.dataset = dataset\n        self.batch_size = batch_size\n        self.buffer_size = buffer_size\n        self.dtype = dtype\n        assert self.buffer_size % self.batch_size == 0, (\n            self.buffer_size,\n            self.batch_size,\n        )  # FIXME\n        self.batch_capacity = self.buffer_size // self.batch_size\n        assert self.buffer_size <= len(self.dataset), (\n            self.buffer_size,\n            len(self.dataset),\n        )\n        self.ntilts = getattr(dataset, \"ntilts\", 1)  # FIXME\n\n    def __iter__(self):\n        return _DataShufflerIterator(self)\n\n\nclass _DataShufflerIterator:\n    def __init__(self, shuffler: DataShuffler):\n        self.dataset = shuffler.dataset\n        self.buffer_size = shuffler.buffer_size\n        self.batch_size = shuffler.batch_size\n        self.batch_capacity = shuffler.batch_capacity\n        self.dtype = shuffler.dtype\n        self.ntilts = shuffler.ntilts\n\n        self.buffer = np.empty(\n            (self.buffer_size, self.ntilts, self.dataset.D - 1, self.dataset.D - 1),\n            dtype=self.dtype,\n        )\n        self.index_buffer = np.full((self.buffer_size,), -1, dtype=np.int64)\n        self.tilt_index_buffer = np.full(\n            (self.buffer_size, self.ntilts), -1, dtype=np.int64\n        )\n        self.num_batches = (\n            len(self.dataset) // self.batch_size\n        )  # FIXME off-by-one? Nah, lets leave the last batch behind\n        self.chunk_order = torch.randperm(self.num_batches)\n        self.count = 0\n        self.flush_remaining = -1  # at the end of the epoch, got to flush the buffer\n        # pre-fill\n        logger.info(\"Pre-filling data shuffler buffer...\")\n        for i in range(self.batch_capacity):\n            chunk, maybe_tilt_indices, chunk_indices = self._get_next_chunk()\n            self.buffer[i * self.batch_size : (i + 1) * self.batch_size] = chunk\n            self.index_buffer[\n                i * self.batch_size : (i + 1) * self.batch_size\n            ] = chunk_indices\n            if maybe_tilt_indices is not None:\n                self.tilt_index_buffer[\n                    i * self.batch_size : (i + 1) * self.batch_size\n                ] = maybe_tilt_indices\n        logger.info(\n            f\"Filled buffer with {self.buffer_size} images ({self.batch_capacity} contiguous chunks).\"\n        )\n\n    def _get_next_chunk(self) -> Tuple[np.ndarray, Optional[np.ndarray], np.ndarray]:\n        chunk_idx = int(self.chunk_order[self.count])\n        self.count += 1\n        particles, maybe_tilt_indices = self.dataset.get_slice(\n            chunk_idx * self.batch_size, (chunk_idx + 1) * self.batch_size\n        )\n        particle_indices = np.arange(\n            chunk_idx * self.batch_size, (chunk_idx + 1) * self.batch_size\n        )\n        particles = particles.reshape(\n            self.batch_size, self.ntilts, *particles.shape[1:]\n        )\n        if maybe_tilt_indices is not None:\n            maybe_tilt_indices = maybe_tilt_indices.reshape(\n                self.batch_size, self.ntilts\n            )\n        return particles, maybe_tilt_indices, particle_indices\n\n    def __iter__(self):\n        return self\n\n    def __next__(self) -> Tuple[torch.Tensor, torch.Tensor, torch.Tensor]:\n        \"\"\"Returns a batch of images, and the indices of those images in the dataset.\n\n        The buffer starts filled with `batch_capacity` random contiguous chunks.\n        Each time a batch is requested, `batch_size` random images are selected from the buffer,\n        and refilled with the next random contiguous chunk from disk.\n\n        Once all the chunks have been fetched from disk, the buffer is randomly permuted and then\n        flushed sequentially.\n        \"\"\"\n        if self.count == self.num_batches and self.flush_remaining == -1:\n            logger.info(\n                \"Finished fetching chunks. Flushing buffer for remaining batches...\"\n            )\n            # since we're going to flush the buffer sequentially, we need to shuffle it first\n            perm = np.random.permutation(self.buffer_size)\n            self.buffer = self.buffer[perm]\n            self.index_buffer = self.index_buffer[perm]\n            self.flush_remaining = self.buffer_size\n\n        if self.flush_remaining != -1:\n            # we're in flush mode, just return chunks out of the buffer\n            assert self.flush_remaining % self.batch_size == 0\n            if self.flush_remaining == 0:\n                raise StopIteration()\n            particles = self.buffer[\n                self.flush_remaining - self.batch_size : self.flush_remaining\n            ]\n            particle_indices = self.index_buffer[\n                self.flush_remaining - self.batch_size : self.flush_remaining\n            ]\n            tilt_indices = self.tilt_index_buffer[\n                self.flush_remaining - self.batch_size : self.flush_remaining\n            ]\n            self.flush_remaining -= self.batch_size\n        else:\n            indices = np.random.choice(\n                self.buffer_size, size=self.batch_size, replace=False\n            )\n            particles = self.buffer[indices]\n            particle_indices = self.index_buffer[indices]\n            tilt_indices = self.tilt_index_buffer[indices]\n\n            chunk, maybe_tilt_indices, chunk_indices = self._get_next_chunk()\n            self.buffer[indices] = chunk\n            self.index_buffer[indices] = chunk_indices\n            if maybe_tilt_indices is not None:\n                self.tilt_index_buffer[indices] = maybe_tilt_indices\n\n        particles = torch.from_numpy(particles)\n        particle_indices = torch.from_numpy(particle_indices)\n        tilt_indices = torch.from_numpy(tilt_indices)\n\n        # merge the batch and tilt dimension\n        particles = particles.view(-1, *particles.shape[2:])\n        tilt_indices = tilt_indices.view(-1, *tilt_indices.shape[2:])\n\n        r_particles, f_particles = self.dataset._process(\n            particles.to(self.dataset.device)\n        )\n        # print('ZZZ', particles.shape, tilt_indices.shape, particle_indices.shape)\n        return {\n            \"y\": f_particles,\n            \"y_real\": r_particles,\n            \"tilt_index\": tilt_indices,\n            \"index\": particle_indices,\n        }\n\n\ndef make_dataloader(\n    data: ImageDataset,\n    *,\n    batch_size: int,\n    num_workers: int = 0,\n    shuffler_size: int = 0,\n    shuffle: bool = True,\n    seed: Optional[int] = None,\n):\n    if shuffler_size > 0 and shuffle:\n        assert data.lazy, \"Only enable a data shuffler for lazy loading\"\n        return DataShuffler(data, batch_size=batch_size, buffer_size=shuffler_size)\n    else:\n        # see https://github.com/zhonge/cryodrgn/pull/221#discussion_r1120711123\n        # for discussion of why we use BatchSampler, etc.\n        if shuffle:\n            generator = None if seed is None else torch.Generator().manual_seed(seed)\n            sampler = RandomSampler(data, generator=generator)\n        else:\n            sampler = SequentialSampler(data)\n\n        return DataLoader(\n            data,\n            num_workers=num_workers,\n            sampler=BatchSampler(sampler, batch_size=batch_size, drop_last=False),\n            batch_size=None,\n            multiprocessing_context=\"spawn\" if num_workers > 0 else None,\n        )\n"
  },
  {
    "path": "cryodrgn/fft.py",
    "content": "\"\"\"Utility functions used in Fast Fourier transform calculations on image tensors.\"\"\"\n\nimport logging\nimport numpy as np\nimport torch\nfrom torch.fft import fftshift, ifftshift, fft2, fftn, ifftn\nfrom typing import Optional\n\nlogger = logging.getLogger(__name__)\n\n\ndef normalize(\n    img: torch.Tensor,\n    mean: float = 0,\n    std: Optional[float] = None,\n    std_n: Optional[int] = None,\n) -> torch.Tensor:\n    \"\"\"Normalize an image tensors to z-scores using the first `std_n` samples.\n\n    Note that since taking the standard deviation is a memory-consuming process,\n    we here use the first `std_n` samples for its calculation.\n\n    \"\"\"\n    if std is None:\n        std = torch.std(img[:std_n, ...])\n\n    logger.info(f\"Normalized by {mean} +/- {std}\")\n    return (img - mean) / std\n\n\ndef fft2_center(img: torch.Tensor) -> torch.Tensor:\n    \"\"\"2-dimensional discrete Fourier transform reordered with origin at center.\"\"\"\n    if img.dtype == torch.float16:\n        img = img.type(torch.float32)\n\n    return fftshift(fft2(fftshift(img, dim=(-1, -2))), dim=(-1, -2))\n\n\ndef fftn_center(img: torch.Tensor) -> torch.Tensor:\n    \"\"\"N-dimensional discrete Fourier transform reordered with origin at center.\"\"\"\n    return fftshift(fftn(fftshift(img)))\n\n\ndef ifftn_center(img: torch.Tensor) -> torch.Tensor:\n    \"\"\"N-dimensional inverse discrete Fourier transform with origin at center.\"\"\"\n    return ifftshift(ifftn(ifftshift(img)))\n\n\ndef ht2_center(img: torch.Tensor) -> torch.Tensor:\n    \"\"\"2-dimensional discrete Hartley transform reordered with origin at center.\"\"\"\n    img = fft2_center(img)\n    return img.real - img.imag\n\n\ndef htn_center(img: torch.Tensor) -> torch.Tensor:\n    \"\"\"N-dimensional discrete Hartley transform reordered with origin at center.\"\"\"\n    img = fftn_center(img)\n    return img.real - img.imag\n\n\ndef iht2_center(img: torch.Tensor) -> torch.Tensor:\n    \"\"\"2-dimensional inverse discrete Hartley transform with origin at center.\"\"\"\n    img = fft2_center(img)\n    img /= img.shape[-1] * img.shape[-2]\n    return img.real - img.imag\n\n\ndef ihtn_center(img: torch.Tensor) -> torch.Tensor:\n    \"\"\"N-dimensional inverse discrete Hartley transform with origin at center.\"\"\"\n    img = fftn_center(img)\n    img /= torch.prod(torch.tensor(img.shape, device=img.device))\n    return img.real - img.imag\n\n\ndef symmetrize_ht(ht: torch.Tensor) -> torch.Tensor:\n    if ht.ndim == 2:\n        ht = ht[np.newaxis, ...]\n    assert ht.ndim == 3\n    n = ht.shape[0]\n\n    D = ht.shape[-1]\n    sym_ht = torch.empty((n, D + 1, D + 1), dtype=ht.dtype, device=ht.device)\n    sym_ht[:, 0:-1, 0:-1] = ht\n\n    assert D % 2 == 0\n    sym_ht[:, -1, :] = sym_ht[:, 0, :]  # last row is the first row\n    sym_ht[:, :, -1] = sym_ht[:, :, 0]  # last col is the first col\n    sym_ht[:, -1, -1] = sym_ht[:, 0, 0]  # last corner is first corner\n\n    if n == 1:\n        sym_ht = sym_ht[0, ...]\n\n    return sym_ht\n"
  },
  {
    "path": "cryodrgn/healpy_grid.json",
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  },
  {
    "path": "cryodrgn/lattice.py",
    "content": "\"\"\"Lattices used to represent spatial co-ordinates in reconstruction methods.\n\nExample usage\n-------------\n> from cryodrgn.lattice import Lattice\n> lattice = Lattice(D, extent=D // 2, device=device)\n# get a circular mask circumscribed within this co-ordinate box\n> mask = lattice.get_circular_mask(D // 2)\n\n\"\"\"\nimport numpy as np\nimport torch\nimport torch.nn.functional as F\nfrom torch import Tensor\nimport logging\n\nlogger = logging.getLogger(__name__)\n\n\nclass Lattice:\n    def __init__(\n        self, D: int, extent: float = 0.5, ignore_DC: bool = True, device=None\n    ):\n        assert D % 2 == 1, \"Lattice size must be odd\"\n        x0, x1 = np.meshgrid(\n            np.linspace(-extent, extent, D, endpoint=True),\n            np.linspace(-extent, extent, D, endpoint=True),\n        )\n        coords = np.stack([x0.ravel(), x1.ravel(), np.zeros(D**2)], 1).astype(\n            np.float32\n        )\n        self.coords = torch.tensor(coords, device=device)\n        self.extent = extent\n        self.D = D\n        self.D2 = int(D / 2)\n\n        # todo: center should now just be 0,0; check Lattice.rotate...\n        # c = 2/(D-1)*(D/2) -1\n        # self.center = torch.tensor([c,c]) # pixel coordinate for img[D/2,D/2]\n        self.center = torch.tensor([0.0, 0.0], device=device)\n\n        self.square_masks = {}\n        self.circle_masks = {}\n\n        self.freqs2d = self.coords[:, 0:2] / extent / 2\n\n        self.ignore_DC = ignore_DC\n        self.device = device\n\n    def get_downsample_coords(self, d: int) -> Tensor:\n        assert d % 2 == 1\n        extent = self.extent * (d - 1) / (self.D - 1)\n        x0, x1 = np.meshgrid(\n            np.linspace(-extent, extent, d, endpoint=True),\n            np.linspace(-extent, extent, d, endpoint=True),\n        )\n        coords = np.stack([x0.ravel(), x1.ravel(), np.zeros(d**2)], 1).astype(\n            np.float32\n        )\n        return torch.tensor(coords, device=self.device)\n\n    def get_square_lattice(self, L: int) -> Tensor:\n        b, e = self.D2 - L, self.D2 + L + 1\n        center_lattice = (\n            self.coords.view(self.D, self.D, 3)[b:e, b:e, :].contiguous().view(-1, 3)\n        )\n        return center_lattice\n\n    def get_square_mask(self, side_length: int) -> Tensor:\n        \"\"\"Return a binary mask for these coords corresponding to a centered square.\"\"\"\n        if side_length in self.square_masks:\n            mask = self.square_masks[side_length]\n\n        else:\n            if 2 * side_length + 1 > self.D:\n                raise ValueError(\n                    f\"Mask with {side_length=} too large for lattice with size {self.D}\"\n                )\n            logger.info(\n                f\"Using square lattice of size \"\n                f\"{2 * side_length + 1}x{2 * side_length + 1}\"\n            )\n\n            b, e = self.D2 - side_length, self.D2 + side_length\n            c1 = self.coords.view(self.D, self.D, 3)[b, b]\n            c2 = self.coords.view(self.D, self.D, 3)[e, e]\n            m1 = self.coords[:, 0] >= c1[0]\n            m2 = self.coords[:, 0] <= c2[0]\n            m3 = self.coords[:, 1] >= c1[1]\n            m4 = self.coords[:, 1] <= c2[1]\n            mask = m1 * m2 * m3 * m4\n\n            if self.ignore_DC:\n                raise NotImplementedError\n\n            self.square_masks[side_length] = mask\n\n        return mask\n\n    def get_circular_mask(self, radius: float, verbose: bool = False) -> Tensor:\n        \"\"\"Return a binary mask for these coords corresponding to a centered circle.\"\"\"\n        if radius in self.circle_masks:\n            mask = self.circle_masks[radius]\n\n        else:\n            if 2 * radius + 1 > self.D:\n                raise ValueError(\n                    f\"Mask with {radius=} too large for lattice with size {self.D}\"\n                )\n            if verbose:\n                logger.info(f\"Using circular lattice with {radius=}\")\n\n            normed_radius = radius / (self.D // 2) * self.extent\n            distances = self.coords.pow(2).sum(-1)\n            mask = distances <= normed_radius**2\n\n            if self.ignore_DC:\n                assert self.coords[self.D**2 // 2].sum() == 0.0\n                mask[self.D**2 // 2] = 0\n\n            self.circle_masks[radius] = mask\n\n        return mask\n\n    def rotate(self, images: Tensor, theta: Tensor) -> Tensor:\n        \"\"\"\n        images: BxYxX\n        theta: Q, in radians\n        \"\"\"\n        images = images.expand(len(theta), *images.shape)  # QxBxYxX\n        cos = torch.cos(theta)\n        sin = torch.sin(theta)\n        rot = torch.stack([cos, sin, -sin, cos], 1).view(-1, 2, 2)\n        grid = self.coords[:, 0:2] / self.extent @ rot  # grid between -1 and 1\n        grid = grid.view(len(rot), self.D, self.D, 2)  # QxYxXx2\n        offset = self.center - grid[:, self.D2, self.D2]  # Qx2\n        grid += offset[:, None, None, :]\n        rotated = F.grid_sample(images, grid, align_corners=False)  # QxBxYxX\n\n        return rotated.transpose(0, 1)  # BxQxYxX\n\n    def translate_ft(self, img, t, mask=None):\n        \"\"\"\n        Translate an image by phase shifting its Fourier transform\n\n        Inputs:\n            img: FT of image (B x img_dims x 2)\n            t: shift in pixels (B x T x 2)\n            mask: Mask for lattice coords (img_dims x 1)\n\n        Returns:\n            Shifted images (B x T x img_dims x 2)\n\n        img_dims can either be 2D or 1D (unraveled image)\n        \"\"\"\n        # F'(k) = exp(-2*pi*k*x0)*F(k)\n        coords = self.freqs2d if mask is None else self.freqs2d[mask]\n        img = img.unsqueeze(1)  # Bx1xNx2\n        t = t.unsqueeze(-1)  # BxTx2x1 to be able to do bmm\n        tfilt = coords @ t * -2 * np.pi  # BxTxNx1\n        tfilt = tfilt.squeeze(-1)  # BxTxN\n        c = torch.cos(tfilt)  # BxTxN\n        s = torch.sin(tfilt)  # BxTxN\n        return torch.stack(\n            [img[..., 0] * c - img[..., 1] * s, img[..., 0] * s + img[..., 1] * c], -1\n        )\n\n    def translate_ht(self, img, t, mask=None):\n        \"\"\"\n        Translate an image by phase shifting its Hartley transform\n\n        Inputs:\n            img: HT of image (B x img_dims)\n            t: shift in pixels (B x T x 2)\n            mask: Mask for lattice coords (img_dims x 1)\n\n        Returns:\n            Shifted images (B x T x img_dims)\n\n        img must be 1D unraveled image, symmetric around DC component\n        \"\"\"\n        # H'(k) = cos(2*pi*k*t0)H(k) + sin(2*pi*k*t0)H(-k)\n        coords = self.freqs2d if mask is None else self.freqs2d[mask.to(self.device)]\n        img = img.unsqueeze(1)  # Bx1xN\n        t = t.unsqueeze(-1)  # BxTx2x1 to be able to do bmm\n        tfilt = coords.to(t.device) @ t * 2 * np.pi  # BxTxNx1\n        tfilt = tfilt.squeeze(-1)  # BxTxN\n        c = torch.cos(tfilt)  # BxTxN\n        s = torch.sin(tfilt)  # BxTxN\n        return c * img + s * img[:, :, torch.arange(len(coords) - 1, -1, -1)]\n\n\nclass EvenLattice(Lattice):\n    \"\"\"For a DxD lattice where D is even, we set D/2,D/2 pixel to the center\"\"\"\n\n    def __init__(\n        self,\n        D: int,\n        extent: float = 0.5,\n        ignore_DC: bool = False,\n        device=None,\n    ):\n        # centered and scaled xy plane, values between -1 and 1\n        # endpoint=False since FT is not symmetric around origin\n        assert D % 2 == 0, \"Lattice size must be even\"\n        if ignore_DC:\n            raise NotImplementedError\n        x0, x1 = np.meshgrid(\n            np.linspace(-1, 1, D, endpoint=False), np.linspace(-1, 1, D, endpoint=False)\n        )\n        coords = np.stack([x0.ravel(), x1.ravel(), np.zeros(D**2)], 1).astype(\n            np.float32\n        )\n        self.coords = torch.tensor(coords, device=device)\n        self.extent = extent\n        self.D = D\n        self.D2 = int(D / 2)\n\n        c = 2 / (D - 1) * (D / 2) - 1\n        self.center = torch.tensor(\n            [c, c], device=device\n        )  # pixel coordinate for img[D/2,D/2]\n\n        self.square_masks = {}\n        self.circle_masks = {}\n\n        self.ignore_DC = ignore_DC\n        self.device = device\n\n    def get_downsampled_coords(self, d):\n        raise NotImplementedError\n"
  },
  {
    "path": "cryodrgn/lie_tools.py",
    "content": "\"\"\"\nTools for dealing with SO(3) group and algebra\nAdapted from https://github.com/pimdh/lie-vae\nAll functions are pytorch-ified\n\"\"\"\n\nimport numpy as np\nimport torch\nfrom torch.distributions import Normal\n\n\ndef map_to_lie_algebra(v):\n    \"\"\"Map a point in R^N to the tangent space at the identity, i.e.\n    to the Lie Algebra\n    Arg:\n        v = vector in R^N, (..., 3) in our case\n    Return:\n        R = v converted to Lie Algebra element, (3,3) in our case\"\"\"\n\n    # make sure this is a sample from R^3\n    assert v.size()[-1] == 3\n\n    R_x = v.new_tensor([[0.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0]])\n\n    R_y = v.new_tensor([[0.0, 0.0, 1.0], [0.0, 0.0, 0.0], [-1.0, 0.0, 0.0]])\n\n    R_z = v.new_tensor([[0.0, -1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 0.0]])\n\n    R = (\n        R_x * v[..., 0, None, None]\n        + R_y * v[..., 1, None, None]\n        + R_z * v[..., 2, None, None]\n    )\n    return R\n\n\ndef map_to_lie_vector(X):\n    \"\"\"Map Lie algebra in ordinary (3, 3) matrix rep to vector.\n    In literature known as 'vee' map.\n    inverse of map_to_lie_algebra\n    \"\"\"\n    return torch.stack((-X[..., 1, 2], X[..., 0, 2], -X[..., 0, 1]), -1)\n\n\ndef expmap(v):\n    theta = v.norm(p=2, dim=-1, keepdim=True)\n    # normalize K\n    K = map_to_lie_algebra(v / theta)\n\n    I = torch.eye(3, device=v.device, dtype=v.dtype)  # noqa: E741\n    R = (\n        I\n        + torch.sin(theta)[..., None] * K\n        + (1.0 - torch.cos(theta))[..., None] * (K @ K)\n    )\n    return R\n\n\ndef logmap(R):\n    anti_sym = 0.5 * (R - R.transpose(-1, -2))\n    theta = torch.acos(0.5 * (torch.trace(R) - 1))\n    return theta / torch.sin(theta) * anti_sym\n\n\ndef s2s1rodrigues(s2_el, s1_el):\n    K = map_to_lie_algebra(s2_el)\n    cos_theta = s1_el[..., 0]\n    sin_theta = s1_el[..., 1]\n    I = torch.eye(3, device=s2_el.device, dtype=s2_el.dtype)  # noqa: E741\n    R = (\n        I\n        + sin_theta[..., None, None] * K\n        + (1.0 - cos_theta)[..., None, None] * (K @ K)\n    )\n    return R\n\n\ndef s2s2_to_SO3(v1, v2=None):\n    \"\"\"Normalize 2 3-vectors. Project second to orthogonal component.\n    Take cross product for third. Stack to form SO matrix.\"\"\"\n    if v2 is None:\n        assert v1.shape[-1] == 6\n        v2 = v1[..., 3:]\n        v1 = v1[..., 0:3]\n    u1 = v1\n    e1 = u1 / u1.norm(p=2, dim=-1, keepdim=True).clamp(min=1e-5)\n    u2 = v2 - (e1 * v2).sum(-1, keepdim=True) * e1\n    e2 = u2 / u2.norm(p=2, dim=-1, keepdim=True).clamp(min=1e-5)\n    e3 = torch.cross(e1, e2)\n    return torch.stack([e1, e2, e3], 1)\n\n\ndef SO3_to_s2s2(r):\n    \"\"\"Map batch of SO(3) matrices to s2s2 representation as first two\n    basis vectors, concatenated as Bx6\"\"\"\n    return r.view(*r.shape[:-2], 9)[..., :6].contiguous()\n\n\ndef SO3_to_quaternions(r):\n    \"\"\"Map batch of SO(3) matrices to quaternions.\"\"\"\n    batch_dims = r.shape[:-2]\n    assert list(r.shape[-2:]) == [3, 3], \"Input must be 3x3 matrices\"\n    r = r.view(-1, 3, 3)\n    n = r.shape[0]\n\n    diags = [r[:, 0, 0], r[:, 1, 1], r[:, 2, 2]]\n    denom_pre = torch.stack(\n        [\n            1 + diags[0] - diags[1] - diags[2],\n            1 - diags[0] + diags[1] - diags[2],\n            1 - diags[0] - diags[1] + diags[2],\n            1 + diags[0] + diags[1] + diags[2],\n        ],\n        1,\n    )\n    denom = 0.5 * torch.sqrt(1e-6 + torch.abs(denom_pre))\n\n    case0 = torch.stack(\n        [\n            denom[:, 0],\n            (r[:, 0, 1] + r[:, 1, 0]) / (4 * denom[:, 0]),\n            (r[:, 0, 2] + r[:, 2, 0]) / (4 * denom[:, 0]),\n            (r[:, 1, 2] - r[:, 2, 1]) / (4 * denom[:, 0]),\n        ],\n        1,\n    )\n    case1 = torch.stack(\n        [\n            (r[:, 0, 1] + r[:, 1, 0]) / (4 * denom[:, 1]),\n            denom[:, 1],\n            (r[:, 1, 2] + r[:, 2, 1]) / (4 * denom[:, 1]),\n            (r[:, 2, 0] - r[:, 0, 2]) / (4 * denom[:, 1]),\n        ],\n        1,\n    )\n    case2 = torch.stack(\n        [\n            (r[:, 0, 2] + r[:, 2, 0]) / (4 * denom[:, 2]),\n            (r[:, 1, 2] + r[:, 2, 1]) / (4 * denom[:, 2]),\n            denom[:, 2],\n            (r[:, 0, 1] - r[:, 1, 0]) / (4 * denom[:, 2]),\n        ],\n        1,\n    )\n    case3 = torch.stack(\n        [\n            (r[:, 1, 2] - r[:, 2, 1]) / (4 * denom[:, 3]),\n            (r[:, 2, 0] - r[:, 0, 2]) / (4 * denom[:, 3]),\n            (r[:, 0, 1] - r[:, 1, 0]) / (4 * denom[:, 3]),\n            denom[:, 3],\n        ],\n        1,\n    )\n\n    cases = torch.stack([case0, case1, case2, case3], 1)\n\n    quaternions = cases[\n        torch.arange(n, dtype=torch.long), torch.argmax(denom.detach(), 1)\n    ]\n    return quaternions.view(*batch_dims, 4)\n\n\ndef rotmat_to_s2s2(rotmat):\n    \"\"\"\n    rotmat: [..., 3, 3]\n\n    output: [..., 6]\n    \"\"\"\n    return torch.cat([rotmat[..., 0, :], rotmat[..., 1, :]], -1)\n\n\ndef s2s2_to_rotmat(s2s2):\n    \"\"\"\n    Normalize 2 3-vectors. Project second to orthogonal component.\n    Take cross product for third. Stack to form SO matrix.\n\n    s2s2: [..., 6]\n\n    output: [..., 3, 3]\n    \"\"\"\n    v2 = s2s2[..., 3:]\n    v1 = s2s2[..., 0:3]\n    u1 = v1\n    e1 = u1 / u1.norm(p=2, dim=-1, keepdim=True).clamp(min=1e-5)\n    u2 = v2 - (e1 * v2).sum(-1, keepdim=True) * e1\n    e2 = u2 / u2.norm(p=2, dim=-1, keepdim=True).clamp(min=1e-5)\n    e3 = torch.linalg.cross(e1, e2)\n    return torch.cat([e1[..., None, :], e2[..., None, :], e3[..., None, :]], -2)\n\n\ndef quaternions_to_SO3(q):\n    \"\"\"Normalizes q and maps to group matrix.\"\"\"\n    q = q / q.norm(p=2, dim=-1, keepdim=True)\n    r, i, j, k = q[..., 0], q[..., 1], q[..., 2], q[..., 3]\n\n    return torch.stack(\n        [\n            r * r - i * i - j * j + k * k,\n            2 * (r * i + j * k),\n            2 * (r * j - i * k),\n            2 * (r * i - j * k),\n            -r * r + i * i - j * j + k * k,\n            2 * (i * j + r * k),\n            2 * (r * j + i * k),\n            2 * (i * j - r * k),\n            -r * r - i * i + j * j + k * k,\n        ],\n        -1,\n    ).view(*q.shape[:-1], 3, 3)\n\n\ndef random_quaternions(n, dtype=torch.float32, device=None):\n    u1, u2, u3 = torch.rand(3, n, dtype=dtype, device=device)\n    return torch.stack(\n        (\n            torch.sqrt(1 - u1) * torch.sin(2 * np.pi * u2),\n            torch.sqrt(1 - u1) * torch.cos(2 * np.pi * u2),\n            torch.sqrt(u1) * torch.sin(2 * np.pi * u3),\n            torch.sqrt(u1) * torch.cos(2 * np.pi * u3),\n        ),\n        1,\n    )\n\n\ndef random_rotmat(n, dtype=torch.float32, device=None):\n    return quaternions_to_SO3(random_quaternions(n, dtype, device))\n\n\ndef logsumexp(inputs, dim=None, keepdim=False):\n    \"\"\"Numerically stable logsumexp.\n    https://github.com/pytorch/pytorch/issues/2591\n\n    Args:\n        inputs: A Variable with any shape.\n        dim: An integer.\n        keepdim: A boolean.\n\n    Returns:\n        Equivalent of log(sum(exp(inputs), dim=dim, keepdim=keepdim)).\n    \"\"\"\n    # For a 1-D array x (any array along a single dimension),\n    # log sum exp(x) = s + log sum exp(x - s)\n    # with s = max(x) being a common choice.\n    if dim is None:\n        inputs = inputs.view(-1)\n        dim = 0\n    s, _ = torch.max(inputs, dim=dim, keepdim=True)\n    outputs = s + (inputs - s).exp().sum(dim=dim, keepdim=True).log()\n    if not keepdim:\n        outputs = outputs.squeeze(dim)\n    return outputs\n\n\ndef so3_entropy_old(w_eps, std, k=10):\n    \"\"\"\n    w_eps(Tensor of dim 3): sample from so3\n    covar(Tensor of dim 3x3): covariance of distribution on so3\n    k: 2k+1 samples for truncated summation\n    \"\"\"\n    # entropy of gaussian distribution on so3\n    # see appendix C of https://arxiv.org/pdf/1807.04689.pdf\n    theta = w_eps.norm(p=2)\n    u = w_eps / theta  # 3\n    angles = (\n        2 * np.pi * torch.arange(-k, k + 1, dtype=w_eps.dtype, device=w_eps.device)\n    )  # 2k+1\n    theta_hat = theta + angles  # 2k+1\n    x = u[None, :] * theta_hat[:, None]  # 2k+1 , 3\n    log_p = Normal(torch.zeros(3, device=w_eps.device), std).log_prob(x)  # 2k+1,3\n    clamp = 1e-3\n    log_vol = torch.log(\n        (theta_hat**2).clamp(min=clamp) / (2 - 2 * torch.cos(theta)).clamp(min=clamp)\n    )  # 2k+1\n    log_p = log_p.sum(-1) + log_vol\n    entropy = -logsumexp(log_p)\n    return entropy\n\n\ndef so3_entropy(w_eps, std, k=10):\n    \"\"\"\n    w_eps(Tensor of dim Bx3): sample from so3\n    std(Tensor of dim Bx3): std of distribution on so3\n    k: Use 2k+1 samples for truncated summation\n    \"\"\"\n    # entropy of gaussian distribution on so3\n    # see appendix C of https://arxiv.org/pdf/1807.04689.pdf\n    theta = w_eps.norm(p=2, dim=-1, keepdim=True)  # [B, 1]\n    u = w_eps / theta  # [B, 3]\n    angles = (\n        2 * np.pi * torch.arange(-k, k + 1, dtype=w_eps.dtype, device=w_eps.device)\n    )  # 2k+1\n    theta_hat = theta[:, None, :] + angles[:, None]  # [B, 2k+1, 1]\n    x = u[:, None, :] * theta_hat  # [B, 2k+1 , 3]\n    log_p = Normal(torch.zeros(3, device=w_eps.device), std).log_prob(\n        x.permute([1, 0, 2])\n    )  # [2k+1, B, 3]\n    log_p = log_p.permute([1, 0, 2])  # [B, 2k+1, 3]\n    clamp = 1e-3\n    log_vol = torch.log(\n        (theta_hat**2).clamp(min=clamp)\n        / (2 - 2 * torch.cos(theta_hat)).clamp(min=clamp)\n    )  # [B, 2k+1, 1]\n    log_p = log_p.sum(-1) + log_vol.sum(-1)  # [B, 2k+1]\n    entropy = -logsumexp(log_p, -1)\n    return entropy\n"
  },
  {
    "path": "cryodrgn/losses.py",
    "content": "\"\"\"Equivariance loss for Encoder\"\"\"\n\nfrom __future__ import annotations\nimport numpy as np\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F\n\n\nclass EquivarianceLoss(nn.Module):\n    \"\"\"Equivariance loss for SO(2) subgroup.\"\"\"\n\n    def __init__(self, model, D):\n        super().__init__()\n        self.model = model\n        self.D = D\n\n    def forward(self, img, encoding):\n        \"\"\"Rotate img by a random amount and compute difference in latent encoding\"\"\"\n        n = img.shape[0]\n        theta = torch.rand(n) * 2 * np.pi\n        img = torch.unsqueeze(img, 1)\n        img_rot = self.rotate(img, theta)\n        img_rot = torch.squeeze(img_rot)\n        img_rot_enc = self.model.encode(img_rot)[0]\n        diffs = (encoding - img_rot_enc).pow(2).view(n, -1).sum(-1)\n        return diffs.mean()\n\n    def rotate(self, img, theta):\n        cos = torch.cos(theta)\n        sin = torch.sin(theta)\n        rotT = torch.stack([cos, sin, -sin, cos], 1).view(-1, 2, 2)\n        grid = self.model.lattice.coords[:, 0:2] @ rotT\n        grid = grid.view(-1, self.D, self.D, 2)\n\n        return F.grid_sample(img, grid, align_corners=False)\n\n\n# Loss utilities for DRGN-AI training (suffix style) #\n\n\ndef l2_frequency_bias(\n    y: torch.Tensor,\n    freqs2d: torch.Tensor,\n    mask: torch.Tensor,\n    resolution: int,\n    alpha: int = 1,\n) -> torch.Tensor:\n    loss = torch.mean(\n        torch.sum(\n            (resolution * freqs2d[mask].norm(p=2, dim=-1)) ** alpha * y**2, dim=-1\n        )\n    )\n    return loss\n\n\ndef kl_divergence_conf(latent_variables_dict: dict[str, torch.Tensor]) -> torch.Tensor:\n    z_mu = latent_variables_dict[\"z\"]\n    z_logvar = latent_variables_dict[\"z_logvar\"]\n    return torch.mean(\n        torch.sum((1.0 + z_logvar - z_mu.pow(2) - z_logvar.exp()) / 2.0, dim=1), dim=0\n    )\n\n\ndef l1_regularizer(x: torch.Tensor) -> torch.Tensor:\n    return torch.mean(torch.sum(torch.abs(x), dim=-1))\n"
  },
  {
    "path": "cryodrgn/make_healpy.py",
    "content": "import json\n\nimport healpy\nimport numpy as np\n\nx = {}\nfor r in range(7):\n    Nside = 2 ** (r + 1)\n    Npix = 12 * Nside * Nside\n    theta, phi = healpy.pix2ang(Nside, np.arange(Npix), nest=True, lonlat=False)\n    x[Nside] = [theta.tolist(), phi.tolist()]\n\nwith open(\"healpy_grid.json\", \"w\") as hf:\n    json.dump(x, hf)\n"
  },
  {
    "path": "cryodrgn/masking.py",
    "content": "\"\"\"Filters applied to lattice coordinates as part of training.\"\"\"\n\nimport numpy as np\nimport torch\nfrom scipy.ndimage import distance_transform_edt, binary_dilation\nimport logging\nfrom typing import Optional, Union\nfrom cryodrgn.lattice import Lattice\n\nlogger = logging.getLogger(__name__)\n\n\ndef spherical_window_mask(\n    vol: Optional[Union[np.ndarray, torch.Tensor]] = None,\n    *,\n    D: Optional[int] = None,\n    in_rad: float = 1.0,\n    out_rad: float = 1.0,\n) -> torch.Tensor:\n    \"\"\"Create a radial mask centered within a square image with a soft or hard edge.\n\n    Given a volume or a volume's dimension, this function creates a masking array with\n    values of 1.0 for points within `in_rad` of the image's center, values of 0.0 for\n    points beyond `out_rad` of the center, and linearly-interpolated values between 0.0\n    and 1.0 for points located between the two given radii.\n\n    The default radii values create a mask circumscribed against the borders of the\n    image with a hard edge.\n\n    Arguments\n    ---------\n    vol:        A volume array to create a mask for.\n    D:          Side length of the (square) image the mask is for.\n    in_rad      Inner radius (fractional float between 0 and 1)\n                inside which all values are 1.0\n    out_rad     Outer radius (fractional float between 0 and 1)\n                beyond which all values are 0.0\n\n    Returns\n    -------\n    mask    A 2D torch.Tensor of shape (D,D) with mask values between\n            0 (masked) and 1 (unmasked) inclusive.\n\n    \"\"\"\n    if (vol is None) == (D is None):\n        raise ValueError(\"Either `vol` or `D` must be specified!\")\n    if vol is not None:\n        D = vol.shape[0]\n\n    assert D % 2 == 0\n    assert in_rad <= out_rad\n    x0, x1 = torch.meshgrid(\n        torch.linspace(-1, 1, D + 1, dtype=torch.float32)[:-1],\n        torch.linspace(-1, 1, D + 1, dtype=torch.float32)[:-1],\n        indexing=\"ij\",\n    )\n    dists = (x0**2 + x1**2) ** 0.5\n\n    # Create a mask with a hard edge which goes directly from 1.0 to 0.0\n    if in_rad == out_rad:\n        mask = (dists <= out_rad).float()\n\n    # Create a mask with a soft edge between `in_rad` and `out_rad`\n    else:\n        mask = torch.minimum(\n            torch.tensor(1.0),\n            torch.maximum(torch.tensor(0.0), 1 - (dists - in_rad) / (out_rad - in_rad)),\n        )\n\n    return mask\n\n\ndef cosine_dilation_mask(\n    vol: Union[np.ndarray, torch.Tensor],\n    threshold: Optional[float] = None,\n    dilation: int = 25,\n    edge_dist: int = 15,\n    apix: float = 1.0,\n    verbose: bool = True,\n) -> np.ndarray:\n    \"\"\"Create a radial mask centered within a square image with a cosine dilated edge.\n\n    Given a volume, this function creates a masking array using a threshold density\n    value where values are 1.0 for voxels within the threshold boundary plus an edge\n    distance, 0.0 for voxels outside the threshold boundary plus an edge distance and\n    an additional dilation distance, and values between 0.0 and 1.0 according to a\n    binary cosine dilation between the edge distance and the dilation distance from\n    the threshold boundary.\n\n    Arguments\n    ---------\n    vol:        A volume array to create a mask for.\n    threshold:  The density value to use as the initial threshold for masking.\n    dilation:   The amount to dilate the initial mask by in Angstroms.\n    edge_dist:  The width of the cosine edge in Angstroms.\n    apix:       The pixel size of the volume.\n    verbose:    Whether to log information about the mask creation.\n\n    Returns\n    -------\n    mask:     A 3D numpy array of shape (D,D,D) with mask values between\n              0 (masked) and 1 (unmasked) inclusive.\n\n    \"\"\"\n    threshold = threshold or np.percentile(vol, 99.99) / 2\n    if verbose:\n        logger.info(f\"Mask A/px={apix:.5g}; Threshold={threshold:.5g}\")\n\n    x = np.array(vol >= threshold).astype(bool)\n    dilate_val = int(dilation // apix)\n    if dilate_val:\n        if verbose:\n            logger.info(f\"Dilating initial vol>={threshold:3g} mask by {dilate_val} px\")\n        x = binary_dilation(x, iterations=dilate_val).astype(float)\n    else:\n        if verbose:\n            logger.info(\"no mask dilation applied\")\n\n    dist_val = edge_dist / apix\n    if verbose:\n        logger.info(f\"Width of cosine edge: {dist_val:.2f} px\")\n\n    if dist_val:\n        y = distance_transform_edt(~x.astype(bool))\n        y[y > dist_val] = dist_val\n        z = np.cos(np.pi * y / dist_val / 2)\n    else:\n        z = x.astype(float)\n\n    return z.round(6)\n\n\nclass CircularMask:\n    \"\"\"A circular lattice coordinate filter that is not updated over training.\"\"\"\n\n    def __init__(self, lattice: Lattice, radius: int) -> None:\n        self.lattice = lattice\n        self.binary_mask = self.lattice.get_circular_mask(radius)\n        self.current_radius = radius\n\n    def update_radius(self, radius: int) -> None:\n        self.binary_mask = self.lattice.get_circular_mask(radius)\n        self.current_radius = radius\n\n    def update_batch(self, total_images_count: int) -> None:\n        pass\n\n    def update_epoch(self, n_frequencies: int) -> None:\n        pass\n\n    def get_lf_submask(self) -> torch.Tensor:\n        return self.lattice.get_circular_mask(self.current_radius // 2)[\n            self.binary_mask\n        ]\n\n    def get_hf_submask(self) -> torch.Tensor:\n        return ~self.get_lf_submask()\n\n\nclass FrequencyMarchingMask(CircularMask):\n    \"\"\"Circular lattice coordinate filters that are broadened as training proceeds.\"\"\"\n\n    def __init__(\n        self,\n        lattice: Lattice,\n        radius_max: int,\n        radius: int = 3,\n        add_one_every: int = 100000,\n    ) -> None:\n        super().__init__(lattice, radius)\n        self.radius_max = radius_max\n        self.radius_init = radius\n        self.add_one_every = add_one_every\n\n    def update_batch(self, total_images_count) -> None:\n        new_radius = int(self.radius_init + total_images_count / self.add_one_every)\n\n        if self.current_radius < new_radius <= self.radius_max:\n            self.update_radius(new_radius)\n            logger.info(\n                f\"Frequency marching mask updated, new radius = {self.current_radius}\"\n            )\n\n    def update_epoch(self, n_frequencies: int) -> None:\n        self.update_radius(min(self.current_radius + n_frequencies, self.radius_max))\n\n    def reset(self) -> None:\n        self.update_radius(self.radius_init)\n\n\nclass FrequencyMarchingExpMask(FrequencyMarchingMask):\n    def __init__(\n        self,\n        lattice: Lattice,\n        radius_max: int,\n        radius: int = 3,\n        add_one_every: int = 100000,\n        exp_factor=0.05,\n    ) -> None:\n        super().__init__(lattice, radius, radius_max, add_one_every)\n        self.exp_factor = exp_factor\n\n    def update_batch(self, total_images_count: int) -> None:\n        new_radius = int(\n            self.radius_init\n            + np.exp((total_images_count / self.add_one_every) * self.exp_factor)\n            - (1.0 / self.exp_factor)\n        )\n\n        if self.current_radius < new_radius <= self.radius_max:\n            self.update_radius(new_radius)\n            logger.info(\n                f\"Exp. Frequency marching mask updated, \"\n                f\"new radius = {self.current_radius}\"\n            )\n"
  },
  {
    "path": "cryodrgn/metrics.py",
    "content": "\"\"\"\nMetrics\n\"\"\"\n\nimport numpy as np\nimport logging\nimport torch\nfrom cryodrgn import lie_tools\n\nlogger = logging.getLogger(__name__)\n\n\ndef get_ref_matrix(r1, r2, i, flip=False):\n    if flip:\n        return np.matmul(r2[i].T, _flip(r1[i]))\n    else:\n        return np.matmul(r2[i].T, r1[i])\n\n\ndef _flip(rot):\n    x = np.diag([1, 1, -1]).astype(rot.dtype)\n    return np.matmul(x, rot)\n\n\ndef align_rot(r1, r2, i, flip=False):\n    if flip:\n        return np.matmul(_flip(r2), get_ref_matrix(r1, r2, i, flip=True))\n    else:\n        return np.matmul(r2, get_ref_matrix(r1, r2, i, flip=False))\n\n\ndef rigid_transform_3d(a, b):\n    \"\"\"\n    a: [batch_size, 3] (numpy)\n    b: [batch_size, 3] (numpy)\n\n    output: [3, 3] (numpy)\n    \"\"\"\n    a = np.transpose(a)\n    b = np.transpose(b)\n\n    H = a @ np.transpose(b)\n\n    # find rotation\n    u, s, vt = np.linalg.svd(H)\n    r = vt.T @ u.T\n\n    return r\n\n\ndef align_view_dir(rot_gt_tensor, rot_pred_tensor):\n    \"\"\"\n    rot_gt_tensor: [n_rots, 3, 3]\n    rot_pred_tensor: [n_rots, 3, 3]\n\n    output: [n_rots, 3, 3], [n_rots, 3, 3], [n_rots, 3, 3]\n    \"\"\"\n    rot_pred = rot_pred_tensor.clone().numpy()\n    rot_gt = rot_gt_tensor.clone().numpy()\n\n    alignment = torch.tensor(\n        rigid_transform_3d(\n            lie_tools.rotmat_to_r3(rot_pred), lie_tools.rotmat_to_r3(rot_gt)\n        )\n    ).float()\n\n    rotmat_pred_aligned = alignment @ rot_pred_tensor\n    rotmat_gt_aligned = alignment.permute(0, 1) @ rot_gt_tensor.float()\n\n    euler_gt = lie_tools.rotmat_to_euler(rot_gt)\n    euler_pred_aligned = lie_tools.rotmat_to_euler(rotmat_pred_aligned.clone().numpy())\n    euler_pred_aligned[..., 0] = euler_gt[..., 0]\n    rotmat_pred_aligned = torch.tensor(\n        lie_tools.euler_to_rotmat(euler_pred_aligned)\n    ).float()\n\n    rotmat_pred = alignment.permute(0, 1) @ rotmat_pred_aligned\n\n    return rotmat_pred, rotmat_pred_aligned, rotmat_gt_aligned\n\n\ndef align_rot_best(rot_gt_tensor, rot_pred_tensor, n_tries=100):\n    \"\"\"\n    rot_gt_tensor: [n_rots, 3, 3]\n    rot_pred_tensor: [n_rots, 3, 3]\n    n_tries: int\n\n    output: [n_rots, 3, 3] (numpy), [n_rots, 3, 3] (numpy), float\n    \"\"\"\n    n_tries = min(n_tries, rot_gt_tensor.shape[0])\n    rot_gt = rot_gt_tensor.clone().numpy()\n    rot_pred = rot_pred_tensor.clone().numpy()\n\n    median = []\n    for i in range(n_tries):\n        rot_pred_aligned = align_rot(rot_gt, rot_pred, i, flip=False)\n        dists = frob_norm(rot_gt, rot_pred_aligned)\n        median.append(np.median(dists))\n\n    median_flip = []\n    for i in range(n_tries):\n        rot_pred_aligned = align_rot(rot_gt, rot_pred, i, flip=True)\n        dists = frob_norm(rot_gt, rot_pred_aligned)\n        median_flip.append(np.median(dists))\n\n    if np.min(median) < np.min(median_flip):\n        logger.info(\"Correct Handedness\")\n        i_best = np.argmin(median)\n        alignment_matrix = get_ref_matrix(rot_gt, rot_pred, i_best, flip=False)\n        rot_pred_aligned = np.matmul(rot_pred, alignment_matrix)\n        rot_gt_aligned = np.matmul(rot_gt, alignment_matrix.T)\n        median_frob = np.min(median)\n\n    else:\n        logger.info(\"Flipped Handedness\")\n        i_best = np.argmin(median_flip)\n        alignment_matrix = get_ref_matrix(rot_gt, rot_pred, i_best, flip=True)\n        rot_pred_aligned = np.matmul(_flip(rot_pred), alignment_matrix)\n        rot_gt_aligned = _flip(np.matmul(rot_gt, alignment_matrix.T))\n        median_frob = np.min(median_flip)\n\n    return rot_pred_aligned, rot_gt_aligned, median_frob\n\n\ndef frob_norm(r1, r2):\n    \"\"\"\n    r1: [n_rots, 3, 3]\n    r2: [n_rots, 3, 3]\n\n    output: float\n    \"\"\"\n    return np.sum((r1 - r2) ** 2, axis=(1, 2))\n\n\ndef get_angular_error(rot_gt, rot_pred):\n    \"\"\"\n    rot_gt: [n_rots, 3, 3]\n    rot_pred: [n_rots, 3, 3]\n\n    output: [n_rots] (numpy), float, float\n    \"\"\"\n    unitvec_gt = torch.tensor([0, 0, 1], dtype=torch.float32).reshape(3, 1)\n\n    out_of_planes_gt = torch.sum(rot_gt * unitvec_gt, dim=-2)\n    out_of_planes_gt = out_of_planes_gt.numpy()\n    out_of_planes_gt /= np.linalg.norm(out_of_planes_gt, axis=-1, keepdims=True)\n\n    out_of_planes_pred = torch.sum(rot_pred * unitvec_gt, dim=-2)\n    out_of_planes_pred = out_of_planes_pred.numpy()\n    out_of_planes_pred /= np.linalg.norm(out_of_planes_pred, axis=-1, keepdims=True)\n\n    angles = (\n        np.arccos(np.clip(np.sum(out_of_planes_gt * out_of_planes_pred, -1), -1.0, 1.0))\n        * 180.0\n        / np.pi\n    )\n\n    return angles, np.mean(angles), np.median(angles)\n\n\ndef get_trans_metrics(trans_gt, trans_pred, rotmat, correct_global_trans=False):\n    if correct_global_trans:\n        b = torch.cat([(trans_pred - trans_gt)[:, 0], (trans_pred - trans_gt)[:, 1]], 0)\n\n        matrix_a = torch.cat([rotmat[:, 0, :], rotmat[:, 1, :]], 0)\n        u = torch.tensor(np.linalg.lstsq(matrix_a, b, rcond=-1)[0]).float()\n        matrix_n = torch.tensor([[1, 0, 0], [0, 1, 0]]).reshape(1, 2, 3).float()\n        batch_size = rotmat.shape[0]\n\n        trans_pred_corr = trans_pred - torch.bmm(\n            matrix_n.repeat(batch_size, 1, 1),\n            (u @ rotmat.permute(0, 2, 1)).reshape(-1, 3, 1),\n        ).reshape(-1, 2)\n\n    else:\n        trans_pred_corr = trans_pred\n\n    dist = np.sum((trans_gt.numpy() - trans_pred_corr.numpy()) ** 2, axis=1)\n\n    trans_metrics = {\n        \"rmse\": np.sqrt(np.mean(dist)),\n        \"rmedse\": np.sqrt(np.median(dist)),\n        \"mae\": np.mean(np.sqrt(dist)),\n        \"medae\": np.median(np.sqrt(dist)),\n    }\n\n    return trans_pred_corr, trans_gt, trans_metrics, dist\n"
  },
  {
    "path": "cryodrgn/models.py",
    "content": "\"\"\"Pytorch models\"\"\"\n\nfrom typing import Optional, Tuple, Type, Sequence, Any\nimport numpy as np\nimport torch\nfrom torch import Tensor\nimport torch.nn as nn\nimport torch.nn.functional as F\nfrom torch.nn.parameter import Parameter\nfrom torch.nn.parallel import DataParallel\nfrom cryodrgn import fft, lie_tools, utils\nimport cryodrgn.config\nfrom cryodrgn.lattice import Lattice\n\nNorm = Sequence[Any]  # mean, std\n\n\ndef unparallelize(model: nn.Module) -> nn.Module:\n    if isinstance(model, DataParallelDecoder):\n        return model.dp.module\n    if isinstance(model, DataParallel):\n        return model.module\n    return model\n\n\nclass HetOnlyVAE(nn.Module):\n    # No pose inference\n    def __init__(\n        self,\n        lattice: Lattice,\n        qlayers: int,\n        qdim: int,\n        players: int,\n        pdim: int,\n        in_dim: int,\n        zdim: int = 1,\n        encode_mode: str = \"resid\",\n        enc_mask=None,\n        enc_type=\"linear_lowf\",\n        enc_dim=None,\n        domain=\"fourier\",\n        activation=nn.ReLU,\n        feat_sigma: Optional[float] = None,\n        tilt_params={},\n    ):\n        super(HetOnlyVAE, self).__init__()\n        self.lattice = lattice\n        self.zdim = zdim\n        self.in_dim = in_dim\n        self.enc_mask = enc_mask\n        if encode_mode == \"conv\":\n            self.encoder = ConvEncoder(qdim, zdim * 2)\n        elif encode_mode == \"resid\":\n            self.encoder = ResidLinearMLP(\n                in_dim,\n                qlayers,\n                qdim,\n                zdim * 2,\n                activation,  # nlayers  # hidden_dim  # out_dim\n            )\n        elif encode_mode == \"mlp\":\n            self.encoder = MLP(\n                in_dim, qlayers, qdim, zdim * 2, activation  # hidden_dim  # out_dim\n            )  # in_dim -> hidden_dim\n        elif encode_mode == \"tilt\":\n            self.encoder = TiltEncoder(\n                in_dim,\n                qlayers,\n                qdim,\n                tilt_params[\"t_emb_dim\"],  # embedding dim\n                tilt_params[\"ntilts\"],  # number of encoded tilts\n                tilt_params[\"tlayers\"],\n                tilt_params[\"tdim\"],\n                zdim * 2,  # outdim\n                activation,\n            )\n        else:\n            raise RuntimeError(\"Encoder mode {} not recognized\".format(encode_mode))\n        self.encode_mode = encode_mode\n        self.decoder = get_decoder(\n            3 + zdim,\n            lattice.D,\n            players,\n            pdim,\n            domain,\n            enc_type,\n            enc_dim,\n            activation,\n            feat_sigma,\n        )\n\n    @classmethod\n    def load(cls, config, weights=None, device=None):\n        \"\"\"Instantiate a model from a config.yaml\n\n        Inputs:\n            config (str, dict): Path to config.yaml or loaded config.yaml\n            weights (str): Path to weights.pkl\n            device: torch.device object\n\n        Returns:\n            HetOnlyVAE instance, Lattice instance\n        \"\"\"\n        cfg = cryodrgn.config.load(config)\n\n        c = cfg[\"lattice_args\"]\n        lat = Lattice(c[\"D\"], extent=c[\"extent\"], device=device)\n        c = cfg[\"model_args\"]\n        if c[\"enc_mask\"] > 0:\n            enc_mask = lat.get_circular_mask(c[\"enc_mask\"])\n            in_dim = int(enc_mask.sum())\n        else:\n            assert c[\"enc_mask\"] == -1\n            enc_mask = None\n            in_dim = lat.D**2\n        activation = {\"relu\": nn.ReLU, \"leaky_relu\": nn.LeakyReLU}[c[\"activation\"]]\n        model = HetOnlyVAE(\n            lat,\n            c[\"qlayers\"],\n            c[\"qdim\"],\n            c[\"players\"],\n            c[\"pdim\"],\n            in_dim,\n            c[\"zdim\"],\n            encode_mode=c[\"encode_mode\"],\n            enc_mask=enc_mask,\n            enc_type=c[\"pe_type\"],\n            enc_dim=c[\"pe_dim\"],\n            domain=c[\"domain\"],\n            activation=activation,\n            feat_sigma=c[\"feat_sigma\"],\n            tilt_params=c.get(\"tilt_params\", {}),\n        )\n        if weights is not None:\n            ckpt = torch.load(weights, map_location=device, weights_only=False)\n            model.load_state_dict(ckpt[\"model_state_dict\"])\n        if device is not None:\n            model.to(device)\n        return model, lat\n\n    def reparameterize(self, mu, logvar):\n        if not self.training:\n            return mu\n        std = torch.exp(0.5 * logvar)\n        eps = torch.randn_like(std)\n        return eps * std + mu\n\n    def encode(self, *img) -> Tuple[Tensor, Tensor]:\n        img = (x.view(x.shape[0], -1) for x in img)\n        if self.enc_mask is not None:\n            img = (x[:, self.enc_mask] for x in img)\n        z = self.encoder(*img)\n        return z[:, : self.zdim], z[:, self.zdim :]\n\n    def cat_z(self, coords, z) -> Tensor:\n        \"\"\"\n        coords: Bx...x3\n        z: Bxzdim\n        \"\"\"\n        assert coords.size(0) == z.size(0), (coords.shape, z.shape)\n        z = z.view(z.size(0), *([1] * (coords.ndimension() - 2)), self.zdim)\n        z = torch.cat((coords, z.expand(*coords.shape[:-1], self.zdim)), dim=-1)\n        return z\n\n    def decode(self, coords, z=None) -> torch.Tensor:\n        \"\"\"\n        coords: BxNx3 image coordinates\n        z: Bxzdim latent coordinate\n        \"\"\"\n        decoder = self.decoder\n        assert isinstance(decoder, nn.Module)\n        retval = decoder(self.cat_z(coords, z) if z is not None else coords)\n        return retval\n\n    # Need forward func for DataParallel -- TODO: refactor\n    def forward(self, *args, **kwargs):\n        return self.decode(*args, **kwargs)\n\n\nclass Decoder(nn.Module):\n    def eval_volume(\n        self,\n        coords: Tensor,\n        D: int,\n        extent: float,\n        norm: Norm,\n        zval: Optional[np.ndarray] = None,\n    ) -> Tensor:\n        \"\"\"\n        Evaluate the model on a DxDxD volume\n        Inputs:\n            coords: lattice coords on the x-y plane (D^2 x 3)\n            D: size of lattice\n            extent: extent of lattice [-extent, extent]\n            norm: data normalization\n            zval: value of latent (zdim x 1)\n        \"\"\"\n        raise NotImplementedError\n\n    def get_voxel_decoder(self) -> Optional[\"Decoder\"]:\n        return None\n\n\nclass DataParallelDecoder(Decoder):\n    def __init__(self, decoder: Decoder):\n        super(DataParallelDecoder, self).__init__()\n        self.dp = torch.nn.parallel.DataParallel(decoder)\n\n    def eval_volume(self, *args, **kwargs):\n        module = self.dp.module\n        assert isinstance(module, Decoder)\n        return module.eval_volume(*args, **kwargs)\n\n    def forward(self, *args, **kwargs):\n        return self.dp.module.forward(*args, **kwargs)\n\n    def state_dict(self, *args, **kwargs):\n        return self.dp.module.state_dict(*args, **kwargs)\n\n\ndef load_decoder(config, weights=None, device=None) -> Tuple[Decoder, Lattice]:\n    \"\"\"\n    Instantiate a decoder model from a config.yaml\n\n    Inputs:\n        config (str, dict): Path to config.yaml or loaded config.yaml\n        weights (str): Path to weights.pkl\n        device: torch.device object\n\n    Returns a decoder model\n    \"\"\"\n    cfg = cryodrgn.config.load(config)\n    c = cfg[\"model_args\"]\n    D = cfg[\"lattice_args\"][\"D\"]\n    activation = {\"relu\": nn.ReLU, \"leaky_relu\": nn.LeakyReLU}[c[\"activation\"]]\n    model = get_decoder(\n        3 + c[\"zdim\"],\n        D,\n        c[\"layers\"],\n        c[\"dim\"],\n        c[\"domain\"],\n        c[\"pe_type\"],\n        c[\"pe_dim\"],\n        activation,\n        c[\"feat_sigma\"],\n    )\n    lattice = Lattice(\n        cfg[\"lattice_args\"][\"D\"], extent=cfg[\"lattice_args\"][\"extent\"], device=device\n    )\n\n    if weights is not None:\n        ckpt = torch.load(weights, weights_only=False)\n        model.load_state_dict(ckpt[\"model_state_dict\"])\n    if device is not None:\n        model.to(device)\n\n    return model, lattice\n\n\nclass PositionalDecoder(Decoder):\n    def __init__(\n        self,\n        in_dim,\n        D,\n        nlayers,\n        hidden_dim,\n        activation,\n        enc_type=\"linear_lowf\",\n        enc_dim=None,\n        feat_sigma: Optional[float] = None,\n    ):\n        super(PositionalDecoder, self).__init__()\n        assert in_dim >= 3\n        self.zdim = in_dim - 3\n        self.D = D\n        self.D2 = D // 2\n        self.DD = 2 * (D // 2)\n        self.enc_dim = self.D2 if enc_dim is None else enc_dim\n        self.enc_type = enc_type\n        self.in_dim = 3 * (self.enc_dim) * 2 + self.zdim\n        self.decoder = ResidLinearMLP(self.in_dim, nlayers, hidden_dim, 1, activation)\n\n        if enc_type == \"gaussian\":\n            # We construct 3 * self.enc_dim random vector frequences, to match the original positional encoding:\n            # In the positional encoding we produce self.enc_dim features for each of the x,y,z dimensions,\n            # whereas in gaussian encoding we produce self.enc_dim features each with random x,y,z components\n            #\n            # Each of the random feats is the sine/cosine of the dot product of the coordinates with a frequency\n            # vector sampled from a gaussian with std of feat_sigma\n            rand_freqs = (\n                torch.randn((3 * self.enc_dim, 3), dtype=torch.float) * feat_sigma\n            )\n            # make rand_feats a parameter so it is saved in the checkpoint, but do not perform SGD on it\n            self.rand_freqs = Parameter(rand_freqs, requires_grad=False)\n        else:\n            self.rand_feats = None\n\n    def positional_encoding_geom(self, coords):\n        \"\"\"Expand coordinates in the Fourier basis with geometrically spaced wavelengths from 2/D to 2pi\"\"\"\n        if self.enc_type == \"gaussian\":\n            return self.random_fourier_encoding(coords)\n        freqs = torch.arange(self.enc_dim, dtype=torch.float, device=coords.device)\n        if self.enc_type == \"geom_ft\":\n            freqs = (\n                self.DD * np.pi * (2.0 / self.DD) ** (freqs / (self.enc_dim - 1))\n            )  # option 1: 2/D to 1\n        elif self.enc_type == \"geom_full\":\n            freqs = (\n                self.DD\n                * np.pi\n                * (1.0 / self.DD / np.pi) ** (freqs / (self.enc_dim - 1))\n            )  # option 2: 2/D to 2pi\n        elif self.enc_type == \"geom_lowf\":\n            freqs = self.D2 * (1.0 / self.D2) ** (\n                freqs / (self.enc_dim - 1)\n            )  # option 3: 2/D*2pi to 2pi\n        elif self.enc_type == \"geom_nohighf\":\n            freqs = self.D2 * (2.0 * np.pi / self.D2) ** (\n                freqs / (self.enc_dim - 1)\n            )  # option 4: 2/D*2pi to 1\n        elif self.enc_type == \"linear_lowf\":\n            return self.positional_encoding_linear(coords)\n        else:\n            raise RuntimeError(\"Encoding type {} not recognized\".format(self.enc_type))\n        freqs = freqs.view(*[1] * len(coords.shape), -1)  # 1 x 1 x D2\n        coords = coords.unsqueeze(-1)  # B x 3 x 1\n        k = coords[..., 0:3, :] * freqs  # B x 3 x D2\n        s = torch.sin(k)  # B x 3 x D2\n        c = torch.cos(k)  # B x 3 x D2\n        x = torch.cat([s, c], -1)  # B x 3 x D\n        x = x.view(*coords.shape[:-2], self.in_dim - self.zdim)  # B x in_dim-zdim\n        if self.zdim > 0:\n            x = torch.cat([x, coords[..., 3:, :].squeeze(-1)], -1)\n            assert x.shape[-1] == self.in_dim\n        return x\n\n    def random_fourier_encoding(self, coords):\n        assert self.rand_freqs is not None\n        # k = coords . rand_freqs\n        # expand rand_freqs with singleton dimension along the batch dimensions\n        # e.g. dim (1, ..., 1, n_rand_feats, 3)\n        freqs = self.rand_freqs.view(*[1] * (len(coords.shape) - 1), -1, 3) * self.D2\n\n        kxkykz = coords[..., None, 0:3] * freqs  # compute the x,y,z components of k\n        k = kxkykz.sum(-1)  # compute k\n        s = torch.sin(k)\n        c = torch.cos(k)\n        x = torch.cat([s, c], -1)\n        x = x.view(*coords.shape[:-1], self.in_dim - self.zdim)\n        if self.zdim > 0:\n            x = torch.cat([x, coords[..., 3:]], -1)\n            assert x.shape[-1] == self.in_dim\n        return x\n\n    def positional_encoding_linear(self, coords):\n        \"\"\"Expand coordinates in the Fourier basis, i.e. cos(k*n/N), sin(k*n/N), n=0,...,N//2\"\"\"\n        freqs = torch.arange(1, self.D2 + 1, dtype=torch.float, device=coords.device)\n        freqs = freqs.view(*[1] * len(coords.shape), -1)  # 1 x 1 x D2\n        coords = coords.unsqueeze(-1)  # B x 3 x 1\n        k = coords[..., 0:3, :] * freqs  # B x 3 x D2\n        s = torch.sin(k)  # B x 3 x D2\n        c = torch.cos(k)  # B x 3 x D2\n        x = torch.cat([s, c], -1)  # B x 3 x D\n        x = x.view(*coords.shape[:-2], self.in_dim - self.zdim)  # B x in_dim-zdim\n        if self.zdim > 0:\n            x = torch.cat([x, coords[..., 3:, :].squeeze(-1)], -1)\n            assert x.shape[-1] == self.in_dim\n        return x\n\n    def forward(self, coords: Tensor) -> Tensor:\n        \"\"\"Input should be coordinates from [-.5,.5]\"\"\"\n        assert (coords[..., 0:3].abs() - 0.5 < 1e-4).all()\n        return self.decoder(self.positional_encoding_geom(coords))\n\n    def eval_volume(\n        self,\n        coords: Tensor,\n        D: int,\n        extent: float,\n        norm: Norm,\n        zval: Optional[np.ndarray] = None,\n    ) -> Tensor:\n        \"\"\"\n        Evaluate the model on a DxDxD volume\n\n        Inputs:\n            coords: lattice coords on the x-y plane (D^2 x 3)\n            D: size of lattice\n            extent: extent of lattice [-extent, extent]\n            norm: data normalization\n            zval: value of latent (zdim x 1)\n        \"\"\"\n        # Note: extent should be 0.5 by default, except when a downsampled\n        # volume is generated\n        assert extent <= 0.5\n        zdim = 0\n        z = torch.tensor([])\n        if zval is not None:\n            zdim = len(zval)\n            z = torch.tensor(zval, dtype=torch.float32, device=coords.device)\n\n        vol_f = torch.zeros((D, D, D), dtype=torch.float32)\n        assert not self.training\n        # evaluate the volume by zslice to avoid memory overflows\n        for i, dz in enumerate(\n            np.linspace(-extent, extent, D, endpoint=True, dtype=np.float32)\n        ):\n            x = coords + torch.tensor([0, 0, dz], device=coords.device)\n            if zval is not None:\n                x = torch.cat((x, z.expand(x.shape[0], zdim)), dim=-1)\n            with torch.no_grad():\n                y = self.forward(x)\n                y = y.view(D, D)\n            vol_f[i] = y\n\n        vol_f = vol_f * norm[1] + norm[0]\n        vol = fft.ihtn_center(vol_f[0:-1, 0:-1, 0:-1])\n        return vol\n\n\nclass FTPositionalDecoder(Decoder):\n    def __init__(\n        self,\n        in_dim: int,\n        D: int,\n        nlayers: int,\n        hidden_dim: int,\n        activation: Type,\n        enc_type: str = \"linear_lowf\",\n        enc_dim: Optional[int] = None,\n        feat_sigma: Optional[float] = None,\n    ):\n        super(FTPositionalDecoder, self).__init__()\n        assert in_dim >= 3\n        self.zdim = in_dim - 3\n        self.D = D\n        self.D2 = D // 2\n        self.DD = 2 * (D // 2)\n        self.enc_type = enc_type\n        self.enc_dim = self.D2 if enc_dim is None else enc_dim\n        self.in_dim = 3 * (self.enc_dim) * 2 + self.zdim\n        self.decoder = ResidLinearMLP(self.in_dim, nlayers, hidden_dim, 2, activation)\n\n        if enc_type == \"gaussian\":\n            # We construct 3 * self.enc_dim random vector frequences, to match the original positional encoding:\n            # In the positional encoding we produce self.enc_dim features for each of the x,y,z dimensions,\n            # whereas in gaussian encoding we produce self.enc_dim features each with random x,y,z components\n            #\n            # Each of the random feats is the sine/cosine of the dot product of the coordinates with a frequency\n            # vector sampled from a gaussian with std of feat_sigma\n            rand_freqs = (\n                torch.randn((3 * self.enc_dim, 3), dtype=torch.float) * feat_sigma\n            )\n            # make rand_feats a parameter so it is saved in the checkpoint, but do not perform SGD on it\n            self.rand_freqs = Parameter(rand_freqs, requires_grad=False)\n        else:\n            self.rand_feats = None\n\n    def positional_encoding_geom(self, coords: Tensor) -> Tensor:\n        \"\"\"Expand coordinates in the Fourier basis with geometrically spaced wavelengths from 2/D to 2pi\"\"\"\n        if self.enc_type == \"gaussian\":\n            return self.random_fourier_encoding(coords)\n        freqs = torch.arange(self.enc_dim, dtype=torch.float, device=coords.device)\n        if self.enc_type == \"geom_ft\":\n            freqs = (\n                self.DD * np.pi * (2.0 / self.DD) ** (freqs / (self.enc_dim - 1))\n            )  # option 1: 2/D to 1\n        elif self.enc_type == \"geom_full\":\n            freqs = (\n                self.DD\n                * np.pi\n                * (1.0 / self.DD / np.pi) ** (freqs / (self.enc_dim - 1))\n            )  # option 2: 2/D to 2pi\n        elif self.enc_type == \"geom_lowf\":\n            freqs = self.D2 * (1.0 / self.D2) ** (\n                freqs / (self.enc_dim - 1)\n            )  # option 3: 2/D*2pi to 2pi\n        elif self.enc_type == \"geom_nohighf\":\n            freqs = self.D2 * (2.0 * np.pi / self.D2) ** (\n                freqs / (self.enc_dim - 1)\n            )  # option 4: 2/D*2pi to 1\n        elif self.enc_type == \"linear_lowf\":\n            return self.positional_encoding_linear(coords)\n        else:\n            raise RuntimeError(\"Encoding type {} not recognized\".format(self.enc_type))\n        freqs = freqs.view(*[1] * len(coords.shape), -1)  # 1 x 1 x D2\n        coords = coords.unsqueeze(-1)  # B x 3 x 1\n        k = coords[..., 0:3, :] * freqs  # B x 3 x D2\n        s = torch.sin(k)  # B x 3 x D2\n        c = torch.cos(k)  # B x 3 x D2\n        x = torch.cat([s, c], -1)  # B x 3 x D\n        x = x.view(*coords.shape[:-2], self.in_dim - self.zdim)  # B x in_dim-zdim\n        if self.zdim > 0:\n            x = torch.cat([x, coords[..., 3:, :].squeeze(-1)], -1)\n            assert x.shape[-1] == self.in_dim\n        return x\n\n    def random_fourier_encoding(self, coords):\n        assert self.rand_freqs is not None\n        # k = coords . rand_freqs\n        # expand rand_freqs with singleton dimension along the batch dimensions\n        # e.g. dim (1, ..., 1, n_rand_feats, 3)\n        freqs = self.rand_freqs.view(*[1] * (len(coords.shape) - 1), -1, 3) * self.D2\n\n        kxkykz = coords[..., None, 0:3] * freqs  # compute the x,y,z components of k\n        k = kxkykz.sum(-1)  # compute k\n        s = torch.sin(k)\n        c = torch.cos(k)\n        x = torch.cat([s, c], -1)\n        x = x.view(*coords.shape[:-1], self.in_dim - self.zdim)\n        if self.zdim > 0:\n            x = torch.cat([x, coords[..., 3:]], -1)\n            assert x.shape[-1] == self.in_dim\n        return x\n\n    def positional_encoding_linear(self, coords: Tensor) -> Tensor:\n        \"\"\"Expand coordinates in the Fourier basis, i.e. cos(k*n/N), sin(k*n/N), n=0,...,N//2\"\"\"\n        freqs = torch.arange(1, self.D2 + 1, dtype=torch.float, device=coords.device)\n        freqs = freqs.view(*[1] * len(coords.shape), -1)  # 1 x 1 x D2\n        coords = coords.unsqueeze(-1)  # B x 3 x 1\n        k = coords[..., 0:3, :] * freqs  # B x 3 x D2\n        s = torch.sin(k)  # B x 3 x D2\n        c = torch.cos(k)  # B x 3 x D2\n        x = torch.cat([s, c], -1)  # B x 3 x D\n        x = x.view(*coords.shape[:-2], self.in_dim - self.zdim)  # B x in_dim-zdim\n        if self.zdim > 0:\n            x = torch.cat([x, coords[..., 3:, :].squeeze(-1)], -1)\n            assert x.shape[-1] == self.in_dim\n        return x\n\n    def forward(self, lattice: Tensor) -> Tensor:\n        \"\"\"\n        Call forward on central slices only\n            i.e. the middle pixel should be (0,0,0)\n\n        lattice: B x N x 3+zdim\n        \"\"\"\n        # if ignore_DC = False, then the size of the lattice will be odd (since it\n        # includes the origin), so we need to evaluate one additional pixel\n        c = lattice.shape[-2] // 2  # top half\n        cc = c + 1 if lattice.shape[-2] % 2 == 1 else c  # include the origin\n        assert abs(lattice[..., 0:3].mean()) < 1e-4, \"{} != 0.0\".format(\n            lattice[..., 0:3].mean()\n        )\n        image = torch.empty(lattice.shape[:-1], device=lattice.device)\n        top_half = self.decode(lattice[..., 0:cc, :])\n        image[..., 0:cc] = top_half[..., 0] - top_half[..., 1]\n        # the bottom half of the image is the complex conjugate of the top half\n        image[..., cc:] = (top_half[..., 0] + top_half[..., 1])[\n            ..., np.arange(c - 1, -1, -1)\n        ]\n        return image\n\n    def decode(self, lattice: Tensor):\n        \"\"\"Return FT transform\"\"\"\n        assert (lattice[..., 0:3].abs() - 0.5 < 1e-4).all()\n        # convention: only evalute the -z points\n        w = lattice[..., 2] > 0.0\n        new_lattice = lattice.clone()\n        # negate lattice coordinates where z > 0\n        new_lattice[..., 0:3][w] *= -1\n        result = self.decoder(self.positional_encoding_geom(new_lattice))\n        # replace with complex conjugate to get correct values for original lattice positions\n        result[..., 1][w] *= -1\n        return result\n\n    def eval_volume(\n        self,\n        coords: Tensor,\n        D: int,\n        extent: float,\n        norm: Norm,\n        zval: Optional[np.ndarray] = None,\n    ) -> Tensor:\n        \"\"\"\n        Evaluate the model on a DxDxD volume\n\n        Inputs:\n            coords: lattice coords on the x-y plane (D^2 x 3)\n            D: size of lattice\n            extent: extent of lattice [-extent, extent]\n            norm: data normalization\n            zval: value of latent (zdim x 1)\n        \"\"\"\n        assert extent <= 0.5\n        zdim = 0\n        z = torch.tensor([])\n        if zval is not None:\n            zdim = len(zval)\n            z = torch.tensor(zval, dtype=torch.float32, device=coords.device)\n\n        vol_f = torch.zeros((D, D, D), dtype=torch.float32, device=coords.device)\n        assert not self.training\n        # evaluate the volume by zslice to avoid memory overflows\n        for i, dz in enumerate(\n            np.linspace(-extent, extent, D, endpoint=True, dtype=np.float32)\n        ):\n            x = coords + torch.tensor([0, 0, dz], device=coords.device)\n            keep = x.pow(2).sum(dim=1) <= extent**2\n            x = x[keep]\n            if zval is not None:\n                x = torch.cat((x, z.expand(x.shape[0], zdim)), dim=-1)\n            with torch.no_grad():\n                if dz == 0.0:\n                    y = self.forward(x)\n                else:\n                    y = self.decode(x)\n                    y = y[..., 0] - y[..., 1]\n                slice_ = torch.zeros(D**2, device=coords.device)\n                slice_[keep] = y\n                slice_ = slice_.view(D, D)\n            vol_f[i] = slice_\n        vol_f = vol_f * norm[1] + norm[0]\n        vol = fft.ihtn_center(\n            vol_f[:-1, :-1, :-1]\n        )  # remove last +k freq for inverse FFT\n        return vol\n\n\nclass FTSliceDecoder(Decoder):\n    \"\"\"\n    Evaluate a central slice out of a 3D FT of a model, returns representation in\n    Hartley reciprocal space\n\n    Exploits the symmetry of the FT where F*(x,y) = F(-x,-y) and only\n    evaluates half of the lattice. The decoder is f(x,y,z) => real, imag\n    \"\"\"\n\n    def __init__(self, in_dim: int, D: int, nlayers: int, hidden_dim: int, activation):\n        \"\"\"D: image width or height\"\"\"\n        super(FTSliceDecoder, self).__init__()\n        self.decoder = ResidLinearMLP(in_dim, nlayers, hidden_dim, 2, activation)\n        D2 = int(D / 2)\n\n        # various pixel indices to keep track of for forward_even\n        self.center = D2 * D + D2\n        self.extra = np.arange(\n            (D2 + 1) * D, D**2, D\n        )  # bottom-left column without conjugate pair\n        # evalute the top half of the image up through the center pixel\n        # and extra bottom-left column (todo: just evaluate a D-1 x D-1 image so\n        # we don't have to worry about this)\n        self.all_eval = np.concatenate((np.arange(self.center + 1), self.extra))\n\n        # pixel indices for the top half of the image up to (but not incl)\n        # the center pixel and excluding the top row and left-most column\n        i, j = np.meshgrid(np.arange(1, D), np.arange(1, D2 + 1))\n        self.top = (j * D + i).ravel()[:-D2]\n\n        # pixel indices for bottom half of the image after the center pixel\n        # excluding left-most column and given in reverse order\n        i, j = np.meshgrid(np.arange(1, D), np.arange(D2, D))\n        self.bottom_rev = (j * D + i).ravel()[D2:][::-1].copy()\n\n        self.D = D\n        self.D2 = D2\n\n    def forward(self, lattice):\n        \"\"\"\n        Call forward on central slices only\n            i.e. the middle pixel should be (0,0,0)\n\n        lattice: B x N x 3+zdim\n        \"\"\"\n        assert lattice.shape[-2] % 2 == 1\n        c = lattice.shape[-2] // 2  # center pixel\n        assert lattice[..., c, 0:3].sum() == 0.0, \"{} != 0.0\".format(\n            lattice[..., c, 0:3].sum()\n        )\n        assert abs(lattice[..., 0:3].mean()) < 1e-4, \"{} != 0.0\".format(\n            lattice[..., 0:3].mean()\n        )\n        image = torch.empty(lattice.shape[:-1], device=lattice.device)\n        top_half = self.decode(lattice[..., 0 : c + 1, :])\n        image[..., 0 : c + 1] = top_half[..., 0] - top_half[..., 1]\n        # the bottom half of the image is the complex conjugate of the top half\n        image[..., c + 1 :] = (top_half[..., 0] + top_half[..., 1])[\n            ..., np.arange(c - 1, -1, -1)\n        ]\n        return image\n\n    def forward_even(self, lattice):\n        \"\"\"Extra bookkeeping with extra row/column for an even sized DFT\"\"\"\n        image = torch.empty(lattice.shape[:-1], device=lattice.device)\n        top_half = self.decode(lattice[..., self.all_eval, :])\n        image[..., self.all_eval] = top_half[..., 0] - top_half[..., 1]\n        # the bottom half of the image is the complex conjugate of the top half\n        image[..., self.bottom_rev] = (\n            top_half[..., self.top, 0] + top_half[..., self.top, 1]\n        )\n        return image\n\n    def decode(self, lattice):\n        \"\"\"Return FT transform\"\"\"\n        # convention: only evalute the -z points\n        w = lattice[..., 2] > 0.0\n        new_lattice = lattice.clone()\n        # negate lattice coordinates where z > 0\n\n        new_lattice[..., 0:3][w] *= -1\n        result = self.decoder(new_lattice)\n        # replace with complex conjugate to get correct values for original lattice positions\n        result[..., 1][w] *= -1\n        return result\n\n    def eval_volume(\n        self,\n        coords: Tensor,\n        D: int,\n        extent: float,\n        norm: Norm,\n        zval: Optional[np.ndarray] = None,\n    ) -> Tensor:\n        \"\"\"\n        Evaluate the model on a DxDxD volume\n\n        Inputs:\n            coords: lattice coords on the x-y plane (D^2 x 3)\n            D: size of lattice\n            extent: extent of lattice [-extent, extent]\n            norm: data normalization\n            zval: value of latent (zdim x 1)\n        \"\"\"\n        if zval is not None:\n            zdim = len(zval)\n            z = torch.zeros(D**2, zdim, dtype=torch.float32)\n            z += torch.tensor(zval, dtype=torch.float32, device=coords.device)\n        else:\n            z = None\n\n        vol_f = torch.zeros((D, D, D), dtype=torch.float32)\n        assert not self.training\n        # evaluate the volume by zslice to avoid memory overflows\n        for i, dz in enumerate(\n            np.linspace(-extent, extent, D, endpoint=True, dtype=np.float32)\n        ):\n            x = coords + torch.tensor([0, 0, dz], device=coords.device)\n            if zval is not None:\n                assert z is not None\n                x = torch.cat((x, z), dim=-1)\n            with torch.no_grad():\n                y = self.decode(x)\n                y = y[..., 0] - y[..., 1]\n                y = y.view(D, D).cpu()\n            vol_f[i] = y\n        vol_f = vol_f * norm[1] + norm[0]\n        vol_f = utils.zero_sphere(vol_f)\n        vol = fft.ihtn_center(\n            vol_f[:-1, :-1, :-1]\n        )  # remove last +k freq for inverse FFT\n        return vol\n\n\ndef get_decoder(\n    in_dim: int,\n    D: int,\n    layers: int,\n    dim: int,\n    domain: str,\n    enc_type: str,\n    enc_dim: Optional[int] = None,\n    activation: Type = nn.ReLU,\n    feat_sigma: Optional[float] = None,\n) -> Decoder:\n    if enc_type == \"none\":\n        if domain == \"hartley\":\n            model = ResidLinearMLP(in_dim, layers, dim, 1, activation)\n        else:\n            model = FTSliceDecoder(in_dim, D, layers, dim, activation)\n    else:\n        model_t = PositionalDecoder if domain == \"hartley\" else FTPositionalDecoder\n        model = model_t(\n            in_dim,\n            D,\n            layers,\n            dim,\n            activation,\n            enc_type=enc_type,\n            enc_dim=enc_dim,\n            feat_sigma=feat_sigma,\n        )\n    return model\n\n\nclass VAE(nn.Module):\n    def __init__(\n        self,\n        lattice,\n        qlayers: int,\n        qdim: int,\n        players: int,\n        pdim: int,\n        encode_mode: str = \"mlp\",\n        no_trans: bool = False,\n        enc_mask: Optional[Tensor] = None,\n    ):\n        super(VAE, self).__init__()\n        self.lattice = lattice\n        self.D = lattice.D\n        if enc_mask is not None:\n            self.in_dim = (\n                lattice.D * lattice.D if enc_mask is None else int(enc_mask.sum())\n            )\n        self.enc_mask = enc_mask\n        assert qlayers > 2\n        if encode_mode == \"conv\":\n            self.encoder = ConvEncoder(qdim, qdim)\n        elif encode_mode == \"resid\":\n            self.encoder = ResidLinearMLP(\n                self.in_dim,\n                qlayers - 2,  # -2 bc we add 2 more layers in the homeomorphic encoer\n                qdim,  # hidden_dim\n                qdim,  # out_dim\n                nn.ReLU,\n            )  # in_dim -> hidden_dim\n        elif encode_mode == \"mlp\":\n            self.encoder = MLP(\n                self.in_dim, qlayers - 2, qdim, qdim, nn.ReLU  # hidden_dim  # out_dim\n            )  # in_dim -> hidden_dim\n        else:\n            raise RuntimeError(\"Encoder mode {} not recognized\".format(encode_mode))\n        # predict rotation and translation in two completely separate NNs\n        # self.so3_encoder = SO3reparameterize(qdim) # hidden_dim -> SO(3) latent variable\n        # self.trans_encoder = ResidLinearMLP(nx*ny, 5, qdim, 4, nn.ReLU)\n\n        # or predict rotation/translations from intermediate encoding\n        self.so3_encoder = SO3reparameterize(\n            qdim, 1, qdim\n        )  # hidden_dim -> SO(3) latent variable\n        self.trans_encoder = ResidLinearMLP(qdim, 1, qdim, 4, nn.ReLU)\n\n        self.decoder = FTSliceDecoder(3, self.D, players, pdim, nn.ReLU)\n        self.no_trans = no_trans\n\n    def reparameterize(self, mu: Tensor, logvar: Tensor) -> Tensor:\n        if not self.training:\n            return mu\n        std = torch.exp(0.5 * logvar)\n        eps = torch.randn_like(std)\n        return eps * std + mu\n\n    def encode(self, img) -> Tuple[Tensor, Tensor, Optional[Tensor], Optional[Tensor]]:\n        \"\"\"img: BxDxD\"\"\"\n        img = img.view(img.size(0), -1)\n        if self.enc_mask is not None:\n            img = img[:, self.enc_mask]\n        enc = nn.ReLU()(self.encoder(img))\n        z_mu, z_std = self.so3_encoder(enc)\n        if self.no_trans:\n            tmu, tlogvar = (None, None)\n        else:\n            z = self.trans_encoder(enc)\n            tmu, tlogvar = z[:, :2], z[:, 2:]\n        return z_mu, z_std, tmu, tlogvar\n\n    def eval_volume(self, norm) -> Tensor:\n        return self.decoder.eval_volume(\n            self.lattice.coords, self.D, self.lattice.extent, norm\n        )\n\n    def decode(self, rot):\n        # transform lattice by rot.T\n        x = self.lattice.coords @ rot  # R.T*x\n        y_hat = self.decoder(x)\n        y_hat = y_hat.view(-1, self.D, self.D)\n        return y_hat\n\n    def forward(self, img: Tensor):\n        z_mu, z_std, tmu, tlogvar = self.encode(img)\n        rot, w_eps = self.so3_encoder.sampleSO3(z_mu, z_std)\n        # transform lattice by rot and predict image\n        y_hat = self.decode(rot)\n        if not self.no_trans:\n            # translate image by t\n            assert tmu is not None and tlogvar is not None\n            B = img.size(0)\n            t = self.reparameterize(tmu, tlogvar)\n            t = t.unsqueeze(1)  # B x 1 x 2\n            img = self.lattice.translate_ht(img.view(B, -1), t)\n            img = img.view(B, self.D, self.D)\n        return y_hat, img, z_mu, z_std, w_eps, tmu, tlogvar\n\n\nclass TiltVAE(nn.Module):\n    def __init__(\n        self, lattice, tilt, qlayers, qdim, players, pdim, no_trans=False, enc_mask=None\n    ):\n        super(TiltVAE, self).__init__()\n        self.lattice = lattice\n        self.D = lattice.D\n        self.in_dim = lattice.D * lattice.D if enc_mask is None else enc_mask.sum()\n        self.enc_mask = enc_mask\n        assert qlayers > 3\n        self.encoder = ResidLinearMLP(self.in_dim, qlayers - 3, qdim, qdim, nn.ReLU)\n        self.so3_encoder = SO3reparameterize(\n            2 * qdim, 3, qdim\n        )  # hidden_dim -> SO(3) latent variable\n        self.trans_encoder = ResidLinearMLP(2 * qdim, 2, qdim, 4, nn.ReLU)\n        self.decoder = FTSliceDecoder(3, self.D, players, pdim, nn.ReLU)\n        assert tilt.shape == (3, 3), \"Rotation matrix input required\"\n        self.tilt = torch.tensor(tilt)\n        self.no_trans = no_trans\n\n    def reparameterize(self, mu, logvar):\n        if not self.training:\n            return mu\n        std = torch.exp(0.5 * logvar)\n        eps = torch.randn_like(std)\n        return eps * std + mu\n\n    def eval_volume(self, norm) -> Tensor:\n        return self.decoder.eval_volume(\n            self.lattice.coords, self.D, self.lattice.extent, norm\n        )\n\n    def encode(self, img, img_tilt):\n        img = img.view(img.size(0), -1)\n        img_tilt = img_tilt.view(img_tilt.size(0), -1)\n        if self.enc_mask is not None:\n            img = img[:, self.enc_mask]\n            img_tilt = img_tilt[:, self.enc_mask]\n        enc1 = self.encoder(img)\n        enc2 = self.encoder(img_tilt)\n        enc = torch.cat((enc1, enc2), -1)  # then nn.ReLU?\n        z_mu, z_std = self.so3_encoder(enc)\n        rot, w_eps = self.so3_encoder.sampleSO3(z_mu, z_std)\n        if self.no_trans:\n            tmu, tlogvar, t = (None, None, None)\n        else:\n            z = self.trans_encoder(enc)\n            tmu, tlogvar = z[:, :2], z[:, 2:]\n            t = self.reparameterize(tmu, tlogvar)\n        return z_mu, z_std, w_eps, rot, tmu, tlogvar, t\n\n    def forward(self, img, img_tilt):\n        B = img.size(0)\n        z_mu, z_std, w_eps, rot, tmu, tlogvar, t = self.encode(img, img_tilt)\n        if not self.no_trans:\n            assert t is not None\n            t = t.unsqueeze(1)  # B x 1 x 2\n            img = self.lattice.translate_ht(img.view(B, -1), -t)\n            img_tilt = self.lattice.translate_ht(img_tilt.view(B, -1), -t)\n            img = img.view(B, self.D, self.D)\n            img_tilt = img_tilt.view(B, self.D, self.D)\n\n        # rotate lattice by rot.T\n        x = self.lattice.coords @ rot  # R.T*x\n        y_hat = self.decoder(x)\n        y_hat = y_hat.view(-1, self.D, self.D)\n\n        # tilt series pair\n        x = self.lattice.coords @ self.tilt @ rot\n        y_hat2 = self.decoder(x)\n        y_hat2 = y_hat2.view(-1, self.D, self.D)\n        return y_hat, y_hat2, img, img_tilt, z_mu, z_std, w_eps, tmu, tlogvar\n\n\n# fixme: this is half-deprecated (not used in TiltVAE, but still used in tilt BNB)\nclass TiltEncoder(nn.Module):\n    def __init__(\n        self,\n        in_dim,\n        nlayers,\n        hidden_dim,\n        out_dim,\n        ntilts,\n        nlayers2,\n        hidden_dim2,\n        out_dim2,\n        activation,\n    ):\n        super(TiltEncoder, self).__init__()\n        self.encoder1 = ResidLinearMLP(in_dim, nlayers, hidden_dim, out_dim, activation)\n        self.encoder2 = ResidLinearMLP(\n            out_dim * ntilts, nlayers2, hidden_dim2, out_dim2, activation\n        )\n        self.in_dim = in_dim\n        self.in_dim2 = out_dim * ntilts\n\n    def forward(self, x):\n        x = self.encoder1(x)\n        z = self.encoder2(x.view(-1, self.in_dim2))\n        return z\n\n\nclass ResidLinearMLP(Decoder):\n    def __init__(\n        self,\n        in_dim: int,\n        nlayers: int,\n        hidden_dim: int,\n        out_dim: int,\n        activation: Type,\n    ):\n        super(ResidLinearMLP, self).__init__()\n        layers = [\n            (\n                ResidLinear(in_dim, hidden_dim)\n                if in_dim == hidden_dim\n                else MyLinear(in_dim, hidden_dim)\n            ),\n            activation(),\n        ]\n        for n in range(nlayers):\n            layers.append(ResidLinear(hidden_dim, hidden_dim))\n            layers.append(activation())\n        layers.append(\n            ResidLinear(hidden_dim, out_dim)\n            if out_dim == hidden_dim\n            else MyLinear(hidden_dim, out_dim)\n        )\n        self.main = nn.Sequential(*layers)\n\n    def forward(self, x):\n        flat = x.view(-1, x.shape[-1])\n        ret_flat = self.main(flat)\n        ret = ret_flat.view(*x.shape[:-1], ret_flat.shape[-1])\n        return ret\n\n    def eval_volume(\n        self, coords: Tensor, D: int, extent: float, norm: Norm, zval=None\n    ) -> Tensor:\n        \"\"\"\n        Evaluate the model on a DxDxD volume\n\n        Inputs:\n            coords: lattice coords on the x-y plane (D^2 x 3)\n            D: size of lattice\n            extent: extent of lattice [-extent, extent]\n            norm: data normalization\n            zval: value of latent (zdim x 1)\n        \"\"\"\n        # Note: extent should be 0.5 by default, except when a downsampled\n        # volume is generated\n        if zval is not None:\n            zdim = len(zval)\n            z = torch.zeros(D**2, zdim, dtype=torch.float32, device=coords.device)\n            z += torch.tensor(zval, dtype=torch.float32, device=coords.device)\n\n        vol_f = torch.zeros((D, D, D), dtype=torch.float32)\n        assert not self.training\n        # evaluate the volume by zslice to avoid memory overflows\n        for i, dz in enumerate(\n            np.linspace(-extent, extent, D, endpoint=True, dtype=np.float32)\n        ):\n            x = coords + torch.tensor([0, 0, dz], device=coords.device)\n            if zval is not None:\n                x = torch.cat((x, zval), dim=-1)\n            with torch.no_grad():\n                y = self.forward(x)\n                y = y.view(D, D).cpu()\n            vol_f[i] = y\n        vol_f = vol_f * norm[1] + norm[0]\n        vol = fft.ihtn_center(\n            vol_f[0:-1, 0:-1, 0:-1]\n        )  # remove last +k freq for inverse FFT\n        return vol\n\n\ndef half_linear(input, weight, bias):\n    # print('half', input.shape, weight.shape)\n    return F.linear(input, weight.half(), bias.half())\n\n\ndef single_linear(input, weight, bias):\n    # print('single', input.shape, weight.shape)\n    # assert input.shape[0] < 10000\n\n    return F.linear(input, weight, bias)\n\n\nclass MyLinear(nn.Linear):\n    def forward(self, input):\n        if input.dtype == torch.half:\n            return half_linear(\n                input, self.weight, self.bias\n            )  # F.linear(input, self.weight.half(), self.bias.half())\n        else:\n            return single_linear(\n                input, self.weight, self.bias\n            )  # F.linear(input, self.weight, self.bias)\n\n\nclass ResidLinear(nn.Module):\n    def __init__(self, nin, nout):\n        super(ResidLinear, self).__init__()\n        self.linear = MyLinear(nin, nout)\n        # self.linear = nn.utils.weight_norm(MyLinear(nin, nout))\n\n    def forward(self, x):\n        z = self.linear(x) + x\n        return z\n\n\nclass MLP(nn.Module):\n    def __init__(\n        self,\n        in_dim: int,\n        nlayers: int,\n        hidden_dim: int,\n        out_dim: int,\n        activation: Type,\n    ):\n        super(MLP, self).__init__()\n        layers = [MyLinear(in_dim, hidden_dim), activation()]\n        for n in range(nlayers):\n            layers.append(MyLinear(hidden_dim, hidden_dim))\n            layers.append(activation())\n        layers.append(MyLinear(hidden_dim, out_dim))\n        self.main = nn.Sequential(*layers)\n\n    def forward(self, x):\n        return self.main(x)\n\n\n# Adapted from soumith DCGAN\nclass ConvEncoder(nn.Module):\n    def __init__(self, hidden_dim, out_dim):\n        super(ConvEncoder, self).__init__()\n        ndf = hidden_dim\n        self.main = nn.Sequential(\n            # input is 1 x 64 x 64\n            nn.Conv2d(1, ndf, 4, 2, 1, bias=False),\n            nn.LeakyReLU(0.2, inplace=True),\n            # state size. (ndf) x 32 x 32\n            nn.Conv2d(ndf, ndf * 2, 4, 2, 1, bias=False),\n            # nn.BatchNorm2d(ndf * 2),\n            nn.LeakyReLU(0.2, inplace=True),\n            # state size. (ndf*2) x 16 x 16\n            nn.Conv2d(ndf * 2, ndf * 4, 4, 2, 1, bias=False),\n            # nn.BatchNorm2d(ndf * 4),\n            nn.LeakyReLU(0.2, inplace=True),\n            # state size. (ndf*4) x 8 x 8\n            nn.Conv2d(ndf * 4, ndf * 8, 4, 2, 1, bias=False),\n            # nn.BatchNorm2d(ndf * 8),\n            nn.LeakyReLU(0.2, inplace=True),\n            # state size. (ndf*8) x 4 x 4\n            nn.Conv2d(ndf * 8, out_dim, 4, 1, 0, bias=False),\n            # state size. out_dims x 1 x 1\n        )\n\n    def forward(self, x):\n        x = x.view(-1, 1, 64, 64)\n        x = self.main(x)\n        return x.view(x.size(0), -1)  # flatten\n\n\nclass SO3reparameterize(nn.Module):\n    \"\"\"Reparameterize R^N encoder output to SO(3) latent variable\"\"\"\n\n    def __init__(self, input_dims, nlayers: int, hidden_dim: int):\n        super().__init__()\n        if nlayers is not None:\n            self.main = ResidLinearMLP(input_dims, nlayers, hidden_dim, 9, nn.ReLU)\n        else:\n            self.main = MyLinear(input_dims, 9)\n\n        # start with big outputs\n        # self.s2s2map.weight.data.uniform_(-5,5)\n        # self.s2s2map.bias.data.uniform_(-5,5)\n\n    def sampleSO3(\n        self, z_mu: torch.Tensor, z_std: torch.Tensor\n    ) -> Tuple[torch.Tensor, torch.Tensor]:\n        \"\"\"\n        Reparameterize SO(3) latent variable\n        # z represents mean on S2xS2 and variance on so3, which enocdes a Gaussian distribution on SO3\n        # See section 2.5 of http://ethaneade.com/lie.pdf\n        \"\"\"\n        # resampling trick\n        if not self.training:\n            return z_mu, z_std\n        eps = torch.randn_like(z_std)\n        w_eps = eps * z_std\n        rot_eps = lie_tools.expmap(w_eps)\n        # z_mu = lie_tools.quaternions_to_SO3(z_mu)\n        rot_sampled = z_mu @ rot_eps\n        return rot_sampled, w_eps\n\n    def forward(self, x) -> Tuple[torch.Tensor, torch.Tensor]:\n        z = self.main(x)\n        z1 = z[:, :3].double()\n        z2 = z[:, 3:6].double()\n        z_mu = lie_tools.s2s2_to_SO3(z1, z2).float()\n        logvar = z[:, 6:]\n        z_std = torch.exp(0.5 * logvar)  # or could do softplus\n        return z_mu, z_std\n"
  },
  {
    "path": "cryodrgn/models_ai.py",
    "content": "\"\"\"\nModels\n\"\"\"\n\nimport numpy as np\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F\nimport time\n\nfrom cryodrgn import fft\nfrom cryodrgn import lie_tools\nfrom cryodrgn.masking import CircularMask\nimport cryodrgn.pose_search_ai as pose_search\n\n\nclass MyDataParallel(nn.DataParallel):\n    def __getattr__(self, name):\n        try:\n            return super().__getattr__(name)\n        except AttributeError:\n            return getattr(self.module, name)\n\n\nclass DrgnAI(nn.Module):\n    def __init__(\n        self,\n        lattice,\n        output_mask,\n        n_particles_dataset,\n        n_tilts_dataset,\n        cnn_params,\n        conf_regressor_params,\n        hyper_volume_params,\n        resolution_encoder=64,\n        no_trans=False,\n        use_gt_poses=False,\n        use_gt_trans=False,\n        will_use_point_estimates=False,\n        ps_params=None,\n        verbose_time=False,\n        pretrain_with_gt_poses=False,\n        n_tilts_pose_search=1,\n    ):\n        \"\"\"\n        lattice: Lattice\n        output_mask: Mask\n        n_particles_dataset: int\n        n_tilts_dataset: int\n        cnn_params: dict\n            conf: bool\n            depth_cnn: int\n            channels_cnn: int\n            kernel_size_cnn: int\n        conf_regressor_params: dict\n            z_dim: int\n            std_z_init: float\n            variational: bool\n        hyper_volume_params: dict\n            n_layers: int\n            hidden_dim: it\n            pe_type: str\n            pe_dim: int\n            feat_sigma: float\n            domain: str\n            extent: float\n            pe_type_conf: str or None\n        resolution_encoder: int\n        no_trans: bool\n        use_gt_poses: bool\n        use_gt_trans: bool\n        will_use_point_estimates: bool\n        ps_params: dict\n            'l_min': int\n            'l_max': int\n            't_extent': float\n            't_n_grid': int\n            'niter': int\n            'nkeptposes': int\n            'base_healpy': int\n            't_xshift': float\n            't_yshift': float\n        verbose_time: bool\n        pretrain_with_gt_poses: bool\n        n_tilts_pose_search: int\n        \"\"\"\n        super(DrgnAI, self).__init__()\n        self.lattice = lattice\n        self.D = lattice.D\n        self.output_mask = output_mask\n        self.verbose_time = verbose_time\n        self.n_tilts_pose_search = n_tilts_pose_search\n\n        # will be moved to the local gpu of each replica\n        self.coords = nn.Parameter(\n            self.lattice.coords, requires_grad=False\n        )  # [D * D, 3]\n        self.freqs2d = nn.Parameter(self.lattice.freqs2d, requires_grad=False)\n        if ps_params is not None:\n            self.base_shifts = nn.Parameter(\n                pose_search.get_base_shifts(ps_params), requires_grad=False\n            )\n            self.base_rot = nn.Parameter(\n                pose_search.get_base_rot(ps_params), requires_grad=False\n            )\n            self.so3_base_quat = nn.Parameter(\n                pose_search.get_so3_base_quat(ps_params), requires_grad=False\n            )\n            self.base_inplane = nn.Parameter(\n                pose_search.get_base_inplane(ps_params), requires_grad=False\n            )\n\n        self.no_trans = no_trans\n        self.z_dim = conf_regressor_params[\"z_dim\"]\n        self.variational_conf = conf_regressor_params[\"variational\"]\n        self.std_z_init = conf_regressor_params[\"std_z_init\"]\n\n        self.pose_only = False\n        self.use_point_estimates = False\n        self.pretrain = False\n        self.is_in_pose_search_step = False\n        self.use_point_estimates_conf = False\n\n        # pose\n        if not use_gt_poses and will_use_point_estimates:\n            self.pose_table = PoseTable(\n                n_tilts_dataset, self.no_trans, self.D, use_gt_trans\n            )\n\n        # conformation\n        if self.z_dim > 0:\n            if cnn_params[\"conf\"]:\n                self.conf_cnn = SharedCNN(\n                    resolution_encoder\n                    if resolution_encoder is not None\n                    else self.D - 1,\n                    cnn_params[\"depth_cnn\"],\n                    cnn_params[\"channels_cnn\"],\n                    cnn_params[\"kernel_size_cnn\"],\n                    1,\n                )\n\n                final_channels = self.conf_cnn.final_channels\n                final_size = self.conf_cnn.final_size\n\n                self.conf_regressor = ConfRegressor(\n                    final_channels,\n                    final_size,\n                    conf_regressor_params[\"z_dim\"],\n                    conf_regressor_params[\"std_z_init\"],\n                    conf_regressor_params[\"variational\"],\n                )\n\n            else:\n                self.conf_table = ConfTable(\n                    n_particles_dataset,\n                    self.z_dim,\n                    conf_regressor_params[\"variational\"],\n                    conf_regressor_params[\"std_z_init\"],\n                )\n\n        self.use_gt_poses = use_gt_poses\n        self.use_gt_trans = use_gt_trans\n        self.pretrain_with_gt_poses = pretrain_with_gt_poses\n\n        # pose search parameters\n        self.ps_params = ps_params\n        self.trans_search_factor = None\n        if ps_params is not None and ps_params[\"no_trans_search_at_pose_search\"]:\n            self.trans_search_factor = 0.0\n\n        # hyper-volume\n        if not hyper_volume_params[\"explicit_volume\"]:\n            self.hypervolume = HyperVolume(\n                self.D,\n                self.z_dim,\n                hyper_volume_params[\"n_layers\"],\n                hyper_volume_params[\"hidden_dim\"],\n                hyper_volume_params[\"pe_type\"],\n                hyper_volume_params[\"pe_dim\"],\n                hyper_volume_params[\"feat_sigma\"],\n                hyper_volume_params[\"domain\"],\n                pe_type_conf=hyper_volume_params[\"pe_type_conf\"],\n            )\n        else:\n            self.hypervolume = VolumeExplicit(\n                self.D, hyper_volume_params[\"domain\"], hyper_volume_params[\"extent\"]\n            )\n\n    def update_trans_search_factor(self, ratio):\n        if self.trans_search_factor is not None:\n            self.trans_search_factor = ratio\n\n    def forward(self, in_dict):\n        \"\"\"\n        Merges encoding and decoding steps for data parallelization.\n\n        in_dict: dict (not in pose supervision step)\n            index: [batch_size]\n            y: [batch_size(, n_tilts), D, D]\n            y_real: [batch_size(, n_tilts), D - 1, D - 1]\n            R: [batch_size(, n_tilts), 3, 3]\n            t: [batch_size(, n_tilts), 2]\n            tilt_index: [batch_size(, n_tilts)]\n            ctf: [batch_size(, n_tilts), D, D]\n        or (in pose supervision step)\n            y_real: [batch_size, D - 1, D - 1]\n            ind: [batch_size]\n            R: [batch_size, 3, 3]\n            t: [batch_size, 2]\n\n        out_dict:\n            y_pred: [batch_size, n_pts]\n            y_gt_processed: [batch_size, n_pts]\n            R: [batch_size, 3, 3]\n            t: [batch_size, 2]\n            z: [batch_size, z_dim]\n            z_logvar: [batch_size, z_dim]\n            time_encoder: [1]\n            time_decoder: [1]\n        \"\"\"\n        device = self.coords.device\n        if self.verbose_time:\n            torch.cuda.synchronize(device)\n        start_time_encoder = time.time()\n        latent_variables_dict = self.encode(in_dict, ctf=in_dict[\"ctf\"])\n        in_dict[\"tilt_index\"] = in_dict[\"tilt_index\"].reshape(-1)\n        if self.verbose_time:\n            torch.cuda.synchronize(device)\n        start_time_decoder = time.time()\n        y_pred, y_gt_processed, times, latent_variables_dict = self.decode(\n            latent_variables_dict, in_dict[\"ctf\"], in_dict[\"y\"]\n        )\n        if self.verbose_time:\n            torch.cuda.synchronize()\n        end_time = time.time()\n        out_dict = {\"y_pred\": y_pred, \"y_gt_processed\": y_gt_processed}\n        if self.verbose_time:\n            out_dict[\"time_encoder\"] = (\n                torch.tensor([start_time_decoder - start_time_encoder])\n                .float()\n                .to(device)\n            )\n            out_dict[\"time_decoder\"] = (\n                torch.tensor([end_time - start_time_decoder]).float().to(device)\n            )\n            out_dict[\"time_decoder_coords\"] = (\n                torch.tensor([times[\"coords\"]]).float().to(device)\n            )\n            out_dict[\"time_decoder_query\"] = (\n                torch.tensor([times[\"query\"]]).float().to(device)\n            )\n        for key in latent_variables_dict.keys():\n            out_dict[key] = latent_variables_dict[key]\n        return out_dict\n\n    @staticmethod\n    def process_y_real(in_dict):\n        y_real = in_dict[\"y_real\"]\n        return y_real[..., None, :, :]\n\n    def encode(self, in_dict, ctf=None):\n        \"\"\"\n        in_dict: dict\n            index: [batch_size]\n            y: [batch_size(, n_tilts), D, D]\n            y_real: [batch_size(, n_tilts), D - 1, D - 1]\n            R: [batch_size(, n_tilts), 3, 3]\n            t: [batch_size(, n_tilts), 2]\n            tilt_index: [batch_size( * n_tilts)]\n        ctf: [batch_size(, n_tilts), D, D]\n\n        output: dict\n            R: [batch_size(, n_tilts), 3, 3]\n            t: [batch_size(, n_tilts), 2]\n            z: [batch_size, z_dim]\n            z_logvar: [batch_size, z_dim]\n        \"\"\"\n        latent_variables_dict = {}\n        z = None\n        device = self.coords.device\n        batch_size = in_dict[\"y\"].shape[0]\n\n        # conformation\n        if self.z_dim > 0:\n            # pretrain and pose only\n            if self.pose_only:\n                z = self.std_z_init * torch.randn(\n                    (batch_size, self.z_dim), dtype=torch.float32, device=device\n                )\n                conf_dict = {\"z\": z}\n                if self.variational_conf:\n                    logvar = torch.ones(\n                        (batch_size, self.z_dim), dtype=torch.float32, device=device\n                    )\n                    conf_dict[\"z_logvar\"] = logvar\n            # amortized inference\n            elif not self.use_point_estimates_conf:\n                y_real = self.process_y_real(in_dict)\n                particles_real = y_real.mean(1) if y_real.ndim == 5 else y_real\n                conf_features = self.conf_cnn(particles_real)\n                conf_dict = self.conf_regressor(conf_features)\n            # latent optimization\n            else:\n                conf_dict = self.conf_table(in_dict)\n            z = conf_dict[\"z\"]\n            for key in conf_dict:\n                latent_variables_dict[key] = conf_dict[key]\n\n        # use gt poses\n        if self.use_gt_poses or (self.pretrain and self.pretrain_with_gt_poses):\n            rots = in_dict[\"R\"]\n            pose_dict = {\"R\": rots}\n            if not self.no_trans:\n                trans = in_dict[\"t\"]\n                pose_dict[\"t\"] = trans\n\n        # random poses\n        elif self.pretrain:\n            in_dim = in_dict[\"y\"].shape[:-2]\n            device = in_dict[\"y_real\"].device\n            pose_dict = {\"R\": lie_tools.random_rotmat(np.prod(in_dim), device=device)}\n            pose_dict[\"R\"] = pose_dict[\"R\"].reshape(*in_dim, 3, 3)\n            if not self.no_trans:\n                pose_dict[\"t\"] = torch.zeros((*in_dim, 2)).float().to(device)\n\n        # use pose search\n        elif self.is_in_pose_search_step:\n            self.hypervolume.eval()\n            rot, trans = pose_search.opt_theta_trans(\n                self,\n                in_dict[\"y\"],\n                self.lattice,\n                self.ps_params,\n                z=z,\n                ctf_i=ctf,\n                gt_trans=in_dict[\"t\"]\n                if not self.no_trans and self.use_gt_trans\n                else None,\n                trans_search_factor=self.trans_search_factor,\n            )\n            pose_dict = {\"R\": rot, \"index\": in_dict[\"index\"]}\n            if not self.no_trans:\n                pose_dict[\"t\"] = trans\n            self.hypervolume.train()\n\n        # use point estimates\n        else:\n            assert self.use_point_estimates\n            pose_dict = self.pose_table(in_dict)\n\n        for key in pose_dict:\n            latent_variables_dict[key] = pose_dict[key]\n\n        return latent_variables_dict\n\n    def decode(self, latent_variables_dict, ctf_local, y_gt):\n        \"\"\"\n        latent_variables_dict: dict\n            R: [batch_size(, n_tilts), 3, 3]\n            t: [batch_size(, n_tilts), 2]\n            z: [batch_size, z_dim]\n            z_logvar: [batch_size, z_dim]\n        ctf_local: [batch_size(, n_tilts), D, D]\n        y_gt: [batch_size(, n_tilts), D, D]\n\n        output: [batch_size(, n_tilts), n_pts], [batch_size, n_pts], dict ('coords': float, 'query': float)\n        \"\"\"\n        rots = latent_variables_dict[\"R\"]\n        in_shape = latent_variables_dict[\"R\"].shape[:-2]\n        z = None\n\n        # sample conformations\n        if self.z_dim > 0:\n            if self.variational_conf:\n                z = sample_conf(\n                    latent_variables_dict[\"z\"], latent_variables_dict[\"z_logvar\"]\n                )\n            else:\n                z = latent_variables_dict[\"z\"]\n\n        # generate slices\n        device = self.coords.device\n        if self.verbose_time:\n            torch.cuda.synchronize(device)\n        start_time_coords = time.time()\n        x = (\n            self.coords[self.output_mask.binary_mask] @ rots\n        )  # batch_size(, n_tilts), n_pts, 3\n        if self.verbose_time:\n            torch.cuda.synchronize(device)\n        start_time_query = time.time()\n        y_pred = self.hypervolume(x, z)  # batch_size(, n_tilts), n_pts\n        if self.verbose_time:\n            torch.cuda.synchronize(device)\n        end_time_query = time.time()\n        times = {\n            \"coords\": start_time_query - start_time_coords,\n            \"query\": end_time_query - start_time_query,\n        }\n\n        # apply ctf\n        y_pred = self.apply_ctf(y_pred, ctf_local)  # batch_size(, n_tilts), n_pts\n\n        # apply translations (to gt)\n        if not self.no_trans:\n            trans = latent_variables_dict[\"t\"][..., None, :].reshape(-1, 1, 2)\n            y_gt_processed = self.lattice.translate_ht(\n                y_gt.reshape(-1, self.lattice.D**2), trans\n            ).reshape(*in_shape, -1)\n            y_gt_processed = y_gt_processed[..., self.output_mask.binary_mask]\n        else:\n            y_gt_processed = y_gt.reshape(*in_shape, -1)\n            y_gt_processed = y_gt_processed[..., self.output_mask.binary_mask]\n\n        return y_pred, y_gt_processed, times, latent_variables_dict\n\n    def eval_on_slice(self, x, z=None):\n        \"\"\"\n        x: [batch_size, (nq, ) n_pts, 3]\n        z: [batch_size, z_dim]\n\n        output: [..., n_pts]\n        \"\"\"\n        if x.dim() == 4:\n            batch_size, nq, n_pts, _3 = x.shape\n            x = x.reshape(batch_size, nq * n_pts, 3)\n            y_pred = self.hypervolume(x, z)\n            y_pred = y_pred.reshape(batch_size, nq, n_pts)\n        else:\n            y_pred = self.hypervolume(x, z)\n        return y_pred\n\n    def apply_ctf(self, y_pred, ctf_local):\n        \"\"\"\n        y_pred: [batch_size(, n_tilts), n_pts]\n        ctf_local: [batch_size(, n_tilts), D, D]\n\n        output: [batch_size(, n_tilts), n_pts]\n        \"\"\"\n        ctf_local = ctf_local.reshape(*ctf_local.shape[:-2], -1)[\n            ..., self.output_mask.binary_mask\n        ]\n        y_pred = ctf_local * y_pred\n        return y_pred\n\n    def eval_volume(self, norm, zval=None):\n        \"\"\"\n        norm: (mean, std)\n        zval: [z_dim]\n        \"\"\"\n        return eval_volume_method(\n            self.hypervolume,\n            self.lattice,\n            self.z_dim,\n            norm,\n            zval=zval,\n            radius=self.output_mask.current_radius,\n        )\n\n    @classmethod\n    def load(cls, config, weights=None, device=None):\n        \"\"\"\n        Instantiate a model from a config.pkl\n\n        Inputs:\n            config (str, dict): Path to config.pkl or loaded config.pkl\n            weights (str): Path to weights.pkl\n            device: torch.device object\n\n        Returns:\n            DrgnAI instance, Lattice instance\n        \"\"\"\n        pass\n\n\ndef sample_conf(z_mu, z_logvar):\n    \"\"\"\n    z_mu: [batch_size, z_dim]\n    z_logvar: [batch_size, z_dim]\n\n    output: [batch_size, z_dim]\n    \"\"\"\n    # std = nn.Softplus(beta=2)(.5 * z_logvar)\n    # std = nn.Softplus(beta=1)(z_logvar)\n    std = torch.exp(0.5 * z_logvar)\n    eps = torch.randn_like(std)\n    z = eps * std + z_mu\n    return z\n\n\ndef eval_volume_method(hypervolume, lattice, z_dim, norm, zval=None, radius=None):\n    \"\"\"\n    hypervolume: HyperVolume\n    lattice: Lattice\n    z_dim: int\n    norm: (mean, std)\n    zval: [z_dim]\n    radius: int\n    \"\"\"\n    coords = lattice.coords\n    extent = lattice.extent\n    resolution = lattice.D\n    radius_normalized = extent * 2 * radius / resolution\n    z = None\n    if zval is not None:\n        z = torch.tensor(zval, dtype=torch.float32, device=coords.device).reshape(\n            1, z_dim\n        )\n\n    volume = np.zeros((resolution, resolution, resolution), dtype=np.float32)\n    assert not hypervolume.training\n    with torch.no_grad():\n        for i, dz in enumerate(\n            np.linspace(-extent, extent, resolution, endpoint=True, dtype=np.float32)\n        ):\n            x = coords + torch.tensor([0, 0, dz], device=coords.device)\n            x = x.reshape(1, -1, 3)\n            y = hypervolume(x, z)\n            slice_radius = int(\n                np.sqrt(max(radius_normalized**2 - dz**2, 0.0)) * resolution\n            )\n            slice_mask = CircularMask(lattice, slice_radius).binary_mask\n            y[0, ~slice_mask] = 0.0\n            y = y.view(resolution, resolution).detach().cpu().numpy()\n            volume[i] = y\n        volume = volume * norm[1] + norm[0]\n        volume_real = fft.ihtn_center(\n            torch.tensor(volume[0:-1, 0:-1, 0:-1])\n        )  # remove last +k freq for inverse FFT\n    return volume_real\n\n\nclass SharedCNN(nn.Module):\n    def __init__(\n        self,\n        resolution,\n        depth,\n        channels,\n        kernel_size,\n        in_channels,\n        nl=nn.ReLU,\n        coord_conv=False,\n        dropout=False,\n        radial_average=False,\n    ):\n        \"\"\"\n        resolution: int\n        depth: int\n        channels: int\n        kernel_size: int\n        in_channels: int\n        coord_conv: bool\n        dropout: bool\n        radial_average: bool\n        \"\"\"\n        super(SharedCNN, self).__init__()\n\n        cnn = []\n\n        if radial_average:\n            cnn.append(RadialAverager())\n            final_size = resolution // 2\n        else:\n            final_size = resolution\n        if coord_conv:\n            cnn.append(AddCoords(final_size))\n            in_channels = in_channels + 3\n        else:\n            in_channels = in_channels\n        out_channels = channels\n        for i in range(depth):\n            ks = min(kernel_size, final_size)\n            if dropout and i > 0:\n                cnn.append(nn.Dropout2d())\n            cnn.append(\n                nn.Conv2d(\n                    in_channels,\n                    out_channels,\n                    ks,\n                    padding=\"same\",\n                    padding_mode=\"reflect\",\n                )\n            )\n            in_channels = out_channels\n            cnn.append(nl())\n            if 2 * in_channels <= 2048:\n                out_channels = 2 * in_channels\n            else:\n                out_channels = in_channels\n            if dropout:\n                cnn.append(nn.Dropout2d())\n            cnn.append(\n                nn.Conv2d(\n                    in_channels,\n                    out_channels,\n                    ks,\n                    padding=\"same\",\n                    padding_mode=\"reflect\",\n                )\n            )\n            in_channels = out_channels\n            cnn.append(nn.GroupNorm(channels, in_channels))\n            if i < depth - 1:\n                cnn.append(nl())\n            else:\n                cnn.append(nn.Tanh())\n            if final_size // 2 > 0:\n                cnn.append(nn.AvgPool2d(2))\n                final_size = final_size // 2\n\n        self.cnn = nn.Sequential(*cnn)\n\n        self.final_size = final_size\n        self.final_channels = in_channels\n\n    def forward(self, y_real):\n        \"\"\"\n        y_real: [..., d, D - 1, D - 1]\n\n        output: [..., final_channels, final_size, final_size]\n        \"\"\"\n        in_dims = y_real.shape[:-3]\n        d = y_real.shape[-3]\n        res = y_real.shape[-2]\n        return self.cnn(y_real.reshape(np.prod(in_dims), d, res, res)).reshape(\n            *in_dims, self.final_channels, self.final_size, self.final_size\n        )\n\n\n# class VisualTransformer(nn.Module):\n#     def __init__(self, resolution, in_channels, out_channels=16):\n#         \"\"\"\n#         resolution: int\n#         in_channels: int\n#         out_channels: int\n#         \"\"\"\n#         super(VisualTransformer, self).__init__()\n#         self.vit = SimpleViT(\n#             image_size=resolution,\n#             patch_size=resolution // 4,\n#             num_classes=out_channels,\n#             dim=1024,\n#             depth=6,\n#             heads=16,\n#             mlp_dim=2048,\n#             channels=in_channels\n#         )\n#         self.final_channels = out_channels\n#         self.final_size = 1\n#\n#     def forward(self, y_real):\n#         \"\"\"\n#         y_real: [batch_size, d, D - 1, D - 1]\n#\n#         output: [batch_size, out_channels, 1, 1]\n#         \"\"\"\n#         return self.vit(y_real)[..., None, None]\n\n\nclass RadialAverager(nn.Module):\n    def __init__(self):\n        super(RadialAverager, self).__init__()\n\n    @staticmethod\n    def forward(y_real):\n        \"\"\"\n        y_real: [batch_size, d, D - 1, D - 1]\n\n        output: [batch_size, d, (D - 1) // 2, (D - 1) // 2]\n        \"\"\"\n        res = y_real.shape[-1]\n        y_real_avg = torch.mean(\n            torch.cat(\n                [\n                    y_real[..., None],\n                    torch.flip(y_real, [-1, -2])[..., None],\n                    torch.flip(torch.transpose(y_real, -2, -1), [-2])[..., None],\n                    torch.flip(torch.transpose(y_real, -2, -1), [-1])[..., None],\n                ],\n                -1,\n            ),\n            -1,\n        )\n        return y_real_avg[..., : res // 2, : res // 2]\n\n\nclass AddCoords(nn.Module):\n    def __init__(self, resolution, radius_channel=True):\n        \"\"\"\n        resolution: int\n        radius_channel: bool\n        \"\"\"\n        super(AddCoords, self).__init__()\n        self.radius_channel = radius_channel\n\n        xx_ones = torch.ones([1, resolution], dtype=torch.int32)\n        xx_ones = xx_ones.unsqueeze(-1)\n\n        xx_range = torch.arange(resolution, dtype=torch.int32).unsqueeze(0)\n        xx_range = xx_range.unsqueeze(1)\n\n        xx_channel = torch.matmul(xx_ones, xx_range)\n        xx_channel = xx_channel.unsqueeze(-1)\n\n        yy_ones = torch.ones([1, resolution], dtype=torch.int32)\n        yy_ones = yy_ones.unsqueeze(1)\n\n        yy_range = torch.arange(resolution, dtype=torch.int32).unsqueeze(0)\n        yy_range = yy_range.unsqueeze(-1)\n\n        yy_channel = torch.matmul(yy_range, yy_ones)\n        yy_channel = yy_channel.unsqueeze(-1)\n\n        xx_channel = xx_channel.permute(0, 3, 1, 2)\n        yy_channel = yy_channel.permute(0, 3, 1, 2)\n\n        xx_channel = xx_channel.float() / (resolution - 1)\n        yy_channel = yy_channel.float() / (resolution - 1)\n\n        xx_channel = xx_channel - 0.5\n        yy_channel = yy_channel - 0.5\n\n        self.xx_channel = nn.Parameter(xx_channel, requires_grad=False)\n        self.yy_channel = nn.Parameter(yy_channel, requires_grad=False)\n\n        self.radius_calc = None\n        if radius_channel:\n            self.radius_calc = nn.Parameter(\n                torch.sqrt(torch.pow(xx_channel, 2) + torch.pow(yy_channel, 2)),\n                requires_grad=False,\n            )\n\n    def forward(self, x):\n        \"\"\"\n        x: [batch_size, d, D - 1, D - 1]\n\n        output: [batch_size, d + 2/3, D - 1, D - 1]\n        \"\"\"\n        batch_size = x.shape[0]\n\n        xx_channel = self.xx_channel.repeat(batch_size, 1, 1, 1)\n        yy_channel = self.yy_channel.repeat(batch_size, 1, 1, 1)\n\n        out = torch.cat([x, xx_channel, yy_channel], dim=1)\n\n        if self.radius_channel:\n            out = torch.cat([out, self.radius_calc.repeat(batch_size, 1, 1, 1)], dim=1)\n\n        return out\n\n\nclass ConfTable(nn.Module):\n    def __init__(self, n_imgs, z_dim, variational, std_z_init):\n        \"\"\"\n        n_imgs: int\n        z_dim: int\n        variational: bool\n        \"\"\"\n        super(ConfTable, self).__init__()\n        self.variational = variational\n        self.conf_init = torch.tensor(\n            std_z_init * np.random.randn(n_imgs, z_dim)\n        ).float()\n        self.table_conf = nn.Parameter(self.conf_init, requires_grad=True)\n        if variational:\n            logvar_init = torch.tensor(np.ones((n_imgs, z_dim))).float()\n            self.table_logvar = nn.Parameter(logvar_init, requires_grad=True)\n\n    def initialize(self, conf):\n        \"\"\"\n        conf: [n_imgs, z_dim] (numpy)\n        \"\"\"\n        state_dict = self.state_dict()\n        state_dict[\"table_conf\"] = torch.tensor(conf).float()\n        self.load_state_dict(state_dict)\n\n    def forward(self, in_dict):\n        \"\"\"\n        in_dict: dict\n            index: [batch_size]\n            y: [batch_size(, n_tilts), D, D]\n            y_real: [batch_size(, n_tilts), D - 1, D - 1]\n            R: [batch_size(, n_tilts), 3, 3]\n            t: [batch_size(, n_tilts), 2]\n            tilt_index: [batch_size( * n_tilts)]\n\n        output: dict\n            z: [batch_size, z_dim]\n            z_logvar: [batch_size, z_dim] if variational and not pose_only\n        \"\"\"\n        conf = self.table_conf[in_dict[\"index\"]]\n        conf_dict = {\"z\": conf}\n        if self.variational:\n            logvar = self.table_logvar[in_dict[\"index\"]]\n            conf_dict[\"z_logvar\"] = logvar\n        return conf_dict\n\n    def reset(self):\n        state_dict = self.state_dict()\n        state_dict[\"table_conf\"] = self.conf_init / 10.0\n        self.load_state_dict(state_dict)\n\n\nclass PoseTable(nn.Module):\n    def __init__(self, n_imgs, no_trans, resolution, use_gt_trans):\n        \"\"\"\n        n_imgs: int\n        no_trans: bool\n        resolution: int\n        use_gt_trans: bool\n        \"\"\"\n        super(PoseTable, self).__init__()\n        s2s2_init = torch.tensor(\n            np.array([1.0, 0.0, 0.0, 0.0, 1.0, 0.0])\n            .reshape(1, 6)\n            .repeat(n_imgs, axis=0)\n        ).float()\n        self.table_s2s2 = nn.Parameter(s2s2_init, requires_grad=True)\n        self.no_trans = no_trans\n        self.resolution = resolution\n        self.use_gt_trans = use_gt_trans\n        if not self.no_trans and not self.use_gt_trans:\n            trans_init = torch.tensor(np.zeros((n_imgs, 2))).float()\n            self.table_trans = nn.Parameter(trans_init, requires_grad=True)\n\n    def initialize(self, rots, trans):\n        \"\"\"\n        rots: [n_imgs, 3, 3] (numpy)\n        trans: [n_imgs, 2] (numpy)\n        \"\"\"\n        state_dict = self.state_dict()\n        # rots must contain \"corrected\" rotations\n        state_dict[\"table_s2s2\"] = lie_tools.rotmat_to_s2s2(torch.tensor(rots).float())\n        if \"table_trans\" in state_dict:\n            # trans must be order 1\n            state_dict[\"table_trans\"] = torch.tensor(trans).float()\n        self.load_state_dict(state_dict)\n\n    def forward(self, in_dict):\n        \"\"\"\n        in_dict: dict\n            index: [batch_size]\n            y: [batch_size(, n_tilts), D, D]\n            y_real: [batch_size(, n_tilts), D - 1, D - 1]\n            R: [batch_size(, n_tilts), 3, 3]\n            t: [batch_size(, n_tilts), 2]\n            tilt_index: [batch_size( * n_tilts)]\n\n        output: dict\n            R: [batch_size(, n_tilts), 3, 3]\n            t: [batch_size(, n_tilts), 2]\n        \"\"\"\n        rots_s2s2 = self.table_s2s2[in_dict[\"tilt_index\"]]\n        rots_matrix = lie_tools.s2s2_to_rotmat(rots_s2s2)\n        pose_dict = {\"R\": rots_matrix}\n        if not self.no_trans:\n            if not self.use_gt_trans:\n                pose_dict[\"t\"] = self.table_trans[in_dict[\"tilt_index\"]]\n            else:\n                pose_dict[\"t\"] = in_dict[\"t\"]\n        if in_dict[\"y\"].ndim == 4:\n            pose_dict[\"R\"] = pose_dict[\"R\"].reshape(*in_dict[\"y\"].shape[:-2], 3, 3)\n            if not self.no_trans:\n                pose_dict[\"t\"] = pose_dict[\"t\"].reshape(*in_dict[\"y\"].shape[:-2], 2)\n        return pose_dict\n\n\nclass ConfRegressor(nn.Module):\n    def __init__(self, channels, kernel_size, z_dim, std_z_init, variational):\n        \"\"\"\n        channels: int\n        kernel_size: int\n        z_dim: int\n        std_z_init: float\n        variational: bool\n        \"\"\"\n        super(ConfRegressor, self).__init__()\n        self.z_dim = z_dim\n        self.variational = variational\n        self.std_z_init = std_z_init\n        if variational:\n            out_features = 2 * z_dim\n        else:\n            out_features = z_dim\n        self.out_features = out_features\n        self.regressor = nn.Conv2d(channels, out_features, kernel_size, padding=\"valid\")\n\n    def forward(self, shared_features):\n        \"\"\"\n        shared_features: [..., channels, kernel_size, kernel_size]\n\n        output: dict\n            z: [..., z_dim]\n            z_logvar: [..., z_dim] if variational and not pose_only\n        \"\"\"\n        in_dim = shared_features.shape[:-3]\n        c = shared_features.shape[-3]\n        ks = shared_features.shape[-2]\n        z_full = self.regressor(shared_features.reshape(-1, c, ks, ks)).reshape(\n            np.prod(in_dim), self.out_features\n        )\n        if self.variational:\n            conf_dict = {\n                \"z\": z_full[:, : self.z_dim],\n                \"z_logvar\": nn.Tanh()(z_full[:, self.z_dim :] / 10.0) * 10.0,\n            }\n        else:\n            conf_dict = {\"z\": z_full}\n        return conf_dict\n\n\nclass HyperVolume(nn.Module):\n    def __init__(\n        self,\n        resolution,\n        z_dim,\n        n_layers,\n        hidden_dim,\n        pe_type,\n        pe_dim,\n        feat_sigma,\n        domain,\n        pe_type_conf=None,\n    ):\n        \"\"\"\n        resolution: int\n        z_dim: int\n        n_layers: int\n        hidden_dim: int\n        pe_type: str\n        pe_dim: int\n        feat_sigma: float\n        domain: str\n        \"\"\"\n        super(HyperVolume, self).__init__()\n        self.pe_type = pe_type\n        self.pe_dim = pe_dim\n        if pe_type == \"gaussian\":\n            rand_freqs = torch.randn((3 * pe_dim, 3), dtype=torch.float) * feat_sigma\n            self.rand_freqs = nn.Parameter(rand_freqs, requires_grad=False)\n            x_pe_dim = 3 * 2 * pe_dim\n        else:\n            raise NotImplementedError\n        self.pe_type_conf = pe_type_conf\n        if pe_type_conf is None:\n            z_pe_dim = z_dim\n        elif pe_type_conf == \"geom\":\n            min_freq = -4\n            n_freqs = 4\n            geom_freqs_conf = (\n                2.0 ** torch.arange(min_freq, min_freq + n_freqs, dtype=torch.float)\n                * np.pi\n            )\n            self.geom_freqs_conf = nn.Parameter(geom_freqs_conf, requires_grad=False)\n            z_pe_dim = z_dim * 2 * n_freqs\n        else:\n            raise NotImplementedError\n\n        self.D = resolution\n        self.z_dim = z_dim\n        self.n_layers = n_layers\n        self.hidden_dim = hidden_dim\n        self.feat_sigma = feat_sigma\n        self.domain = domain\n\n        in_features = x_pe_dim + z_pe_dim\n        if domain == \"hartley\":\n            self.mlp = ResidualLinearMLP(in_features, n_layers, hidden_dim, 1)\n        else:\n            raise NotImplementedError\n\n    def forward(self, x, z):\n        \"\"\"\n        x: [batch_size(, n_tilts), n_pts, 3]\n        z: [batch_size, z_dim] or None\n\n        output: [batch_size(, n_tilts), n_pts]\n        \"\"\"\n        batch_size_in = x.shape[0]\n        n_pts = x.shape[-2]\n        subtomogram_averaging = x.dim() == 4\n        if self.pe_type == \"gaussian\":\n            x = self.random_fourier_encoding(x)\n        if z is not None:\n            if self.pe_type_conf == \"geom\":\n                z = self.geom_fourier_encoding_conf(z)\n            if subtomogram_averaging:\n                n_tilts = x.shape[1]\n                z_expand = z[:, None, None].expand(-1, n_tilts, n_pts, -1)\n            else:\n                z_expand = z[:, None].expand(-1, n_pts, -1)\n            x = torch.cat([x, z_expand], -1)\n        if subtomogram_averaging:\n            n_tilts = x.shape[1]\n            out_shape = (batch_size_in, n_tilts, n_pts)\n        else:\n            out_shape = (batch_size_in, n_pts)\n\n        y_pred = self.mlp(x)\n        return y_pred.reshape(*out_shape)\n\n    def random_fourier_encoding(self, x):\n        \"\"\"\n        x: [batch_size(, n_tilts), n_pts, 3]\n\n        output: [batch_size(, n_tilts), n_pts, 3 * 2 * pe_dim]\n        \"\"\"\n        freqs = self.rand_freqs.reshape(1, 1, -1, 3) * (self.D // 2)\n        kx_ky_kz = x[..., None, :] * freqs\n        k = kx_ky_kz.sum(-1)\n        s = torch.sin(k)\n        c = torch.cos(k)\n        x_encoded = torch.cat([s, c], -1)\n        return x_encoded\n\n    def geom_fourier_encoding_conf(self, z):\n        \"\"\"\n        z: [batch_size, z_dim]\n\n        output: [batch_size, z_dim * 2 * pe_dim]\n        \"\"\"\n        in_dims = z.shape[:-1]\n        s = torch.sin(z[..., None] * self.geom_freqs_conf)  # [..., z_dim, pe_dim]\n        c = torch.cos(z[..., None] * self.geom_freqs_conf)  # [..., z_dim, pe_dim]\n        z_encoded = torch.cat([s, c], -1).reshape(*in_dims, -1)\n        return z_encoded\n\n    def get_building_params(self):\n        building_params = {\n            \"resolution\": self.D,\n            \"z_dim\": self.z_dim,\n            \"n_layers\": self.n_layers,\n            \"hidden_dim\": self.hidden_dim,\n            \"pe_type\": self.pe_type,\n            \"pe_dim\": self.pe_dim,\n            \"feat_sigma\": self.feat_sigma,\n            \"domain\": self.domain,\n            \"pe_type_conf\": self.pe_type_conf,\n        }\n        return building_params\n\n\nclass VolumeExplicit(nn.Module):\n    def __init__(self, resolution, domain, extent):\n        \"\"\"\n        resolution: int\n        domain: str\n        extent: float\n        \"\"\"\n        super(VolumeExplicit, self).__init__()\n        assert domain == \"hartley\"\n        self.D = resolution\n        self.domain = domain\n        self.extent = extent\n\n        self.volume = nn.Parameter(\n            1e-5\n            * torch.tensor(np.random.randn(resolution, resolution, resolution)).float(),\n            requires_grad=True,\n        )\n\n    def forward(self, x, z):\n        \"\"\"\n        x: [batch_size, n_pts, 3] in [-extent, extent]\n        z: None\n\n        output: [batch_size, n_pts]\n        \"\"\"\n        assert (\n            z is None\n        ), \"Explicit volume(s) do not support heterogeneous reconstruction.\"\n        batch_size_in = x.shape[0]\n        out = torch.nn.functional.grid_sample(\n            1e2 * self.volume[None, None].repeat(batch_size_in, 1, 1, 1, 1),\n            x[:, None, None, :, :] / (2.0 * self.extent) * 2,\n            mode=\"bilinear\",\n            padding_mode=\"zeros\",\n            align_corners=False,\n        )\n\n        return out.reshape(batch_size_in, -1)\n\n    def get_building_params(self):\n        building_params = {\n            \"resolution\": self.D,\n            \"domain\": self.domain,\n            \"extent\": self.extent,\n        }\n\n        return building_params\n\n\nclass GaussianPyramid(nn.Module):\n    def __init__(self, n_layers):\n        \"\"\"\n        n_layers: int\n        \"\"\"\n        super(GaussianPyramid, self).__init__()\n        kernel_size = 2 * n_layers - 1\n\n        # kernels: [n_layers, 1, kernel_size, kernel_size]\n        kernels = torch.zeros((n_layers, 1, kernel_size, kernel_size)).float()\n        for k in range(n_layers):\n            coords = torch.arange(-(kernel_size // 2), kernel_size // 2 + 1).float()\n            xx, yy = torch.meshgrid(coords, coords)\n            r = xx**2 + yy**2\n            kernels[k, 0, r < (k + 1) ** 2] = 1.0\n            kernels[k, 0] /= torch.sum(kernels[k, 0])\n\n        self.gaussian_pyramid = torch.nn.Conv2d(\n            1,\n            n_layers,\n            kernel_size=kernel_size,\n            padding=\"same\",\n            padding_mode=\"reflect\",\n            bias=False,\n        )\n        self.gaussian_pyramid.weight = torch.nn.Parameter(kernels)\n        self.gaussian_pyramid.weight.requires_grad = False\n\n    def forward(self, x):\n        \"\"\"\n        x: [batch_size, 1, D, D]\n\n        output: [batch_size, n_layers, D, D]\n        \"\"\"\n        return self.gaussian_pyramid(x)\n\n\nclass ResidualLinearMLP(nn.Module):\n    def __init__(self, in_dim, n_layers, hidden_dim, out_dim, nl=nn.ReLU):\n        super(ResidualLinearMLP, self).__init__()\n        layers = [\n            ResidualLinear(in_dim, hidden_dim)\n            if in_dim == hidden_dim\n            else nn.Linear(in_dim, hidden_dim),\n            nl(),\n        ]\n        for n in range(n_layers):\n            layers.append(ResidualLinear(hidden_dim, hidden_dim))\n            layers.append(nl())\n        layers.append(\n            ResidualLinear(hidden_dim, out_dim)\n            if out_dim == hidden_dim\n            else MyLinear(hidden_dim, out_dim)\n        )\n        self.main = nn.Sequential(*layers)\n\n    def forward(self, x):\n        \"\"\"\n        x: [..., in_dim]\n\n        output: [..., out_dim]\n        \"\"\"\n        flat = x.view(-1, x.shape[-1])\n        ret_flat = self.main(flat)\n        ret = ret_flat.view(*x.shape[:-1], ret_flat.shape[-1])\n        return ret\n\n\nclass ResidualLinear(nn.Module):\n    def __init__(self, n_in, n_out):\n        super(ResidualLinear, self).__init__()\n        self.linear = nn.Linear(n_in, n_out)\n\n    def forward(self, x):\n        z = self.linear(x) + x\n        return z\n\n\nclass MyLinear(nn.Linear):\n    def forward(self, x):\n        if x.dtype == torch.half:\n            return half_linear(x, self.weight, self.bias)\n        else:\n            return single_linear(x, self.weight, self.bias)\n\n\ndef half_linear(x, weight, bias):\n    return F.linear(x, weight.half(), bias.half())\n\n\ndef single_linear(x, weight, bias):\n    return F.linear(x, weight, bias)\n"
  },
  {
    "path": "cryodrgn/mrcfile.py",
    "content": "\"\"\"Utilities for reading and writing .mrc/.mrcs files.\n\nExample usage\n-------------\n> from cryodrgn.mrcfile import parse_mrc, write_mrc\n> img_array, header = parse_mrc(\"particles.mrcs\")\n> img_array = img_array[::5, :, :]  # take every fifth image\n> write_mrc(\"new-particles.mrcs\", img_array, header)\n\n\"\"\"\nimport sys\nimport struct\nfrom collections import OrderedDict\nfrom typing import Tuple, Union, Optional, Callable\nfrom typing_extensions import Self\nimport numpy as np\nimport torch\n\nimport logging\n\nlogger = logging.getLogger(__name__)\n\n\nclass MRCHeader:\n    \"\"\"A class for representing the headers of .mrc files which store metadata.\n\n    See ref:\n        MRC2014: Extensions to the MRC format header for electron cryo-microscopy and\n                 tomography\n    and:\n        https://www.ccpem.ac.uk/mrc_format/mrc2014.php\n\n    \"\"\"\n\n    ENDIANNESS = \"=\"\n    FIELDS = [\n        \"nx\",\n        \"ny\",\n        \"nz\",  # int\n        \"mode\",  # int\n        \"nxstart\",\n        \"nystart\",\n        \"nzstart\",  # int\n        \"mx\",\n        \"my\",\n        \"mz\",  # int\n        \"xlen\",\n        \"ylen\",\n        \"zlen\",  # float\n        \"alpha\",\n        \"beta\",\n        \"gamma\",  # float\n        \"mapc\",\n        \"mapr\",\n        \"maps\",  # int\n        \"amin\",\n        \"amax\",\n        \"amean\",  # float\n        \"ispg\",\n        \"next\",\n        \"creatid\",  # int, int, short, [pad 10]\n        \"nversion\",  # int, [pad 20]\n        \"nint\",\n        \"nreal\",  # short, [pad 20]\n        \"imodStamp\",\n        \"imodFlags\",  # int\n        \"idtype\",\n        \"lens\",\n        \"nd1\",\n        \"nd2\",\n        \"vd1\",\n        \"vd2\",  # short\n        \"tilt_ox\",\n        \"tilt_oy\",\n        \"tilt_oz\",  # float\n        \"tilt_cx\",\n        \"tilt_cy\",\n        \"tilt_cz\",  # float\n        \"xorg\",\n        \"yorg\",\n        \"zorg\",  # float\n        \"cmap\",\n        \"stamp\",\n        \"rms\",  # char[4], float\n        \"nlabl\",\n        \"labels\",\n    ]  # int, char[10][80]\n    FSTR = \"3ii3i3i3f3f3i3f2ih10xi16x2h20x2i6h6f3f4s4sfi800s\"\n\n    # Mappings for number formats used by .mrc files to number formats used by numpy\n    # Note that (u)int32 is treated equivalent to float32 here\n    DTYPE_FOR_MODE = {\n        0: np.uint8,\n        1: np.int16,\n        2: np.float32,\n        3: \"2h\",  # complex number from 2 shorts\n        4: np.complex64,\n        6: np.uint16,\n        12: np.float16,\n        16: \"3B\",\n        17: np.int8,\n    }  # RBG values\n    MODE_FOR_DTYPE = {vv: kk for kk, vv in DTYPE_FOR_MODE.items()}\n\n    MACHST_OFFSET = 213\n    MACHST_FOR_ENDIANNESS = {\"<\": b\"\\x44\\x44\\x00\\x00\", \">\": b\"\\x11\\x11\\x00\\x00\"}\n    ENDIANNESS_FOR_MACHST = {v: k for k, v in MACHST_FOR_ENDIANNESS.items()}\n\n    def __init__(self, header_values, extended_header=b\"\"):\n        self.fields = OrderedDict(zip(self.FIELDS, header_values))\n        self.extended_header = extended_header\n        self.D = self.fields[\"nx\"]\n        self.N = self.fields[\"nz\"]\n\n        if self.fields[\"mode\"] not in self.DTYPE_FOR_MODE:\n            raise ValueError(\n                f\"This file contains a Data Type mode label `{self.fields['mode']}` \"\n                f\"not found in the dictionary of recognized mode to dtype mappings:\\n\"\n                f\"{self.DTYPE_FOR_MODE}\"\n            )\n        self.dtype = self.DTYPE_FOR_MODE[self.fields[\"mode\"]]\n\n    def __str__(self):\n        return f\"Header: {self.fields}\\nExtended header: {self.extended_header}\"\n\n    @classmethod\n    def parse(cls, fname: str) -> Self:\n        \"\"\"Create a `MRCHeader` object by reading in the header from a .mrc(s) file.\"\"\"\n\n        with open(fname, \"rb\") as f:\n            f.seek(cls.MACHST_OFFSET)\n            cls.ENDIANNESS = cls.ENDIANNESS_FOR_MACHST.get(f.read(2), \"=\")\n\n            f.seek(0)\n            # prepend endianness specifier to python struct specification\n            STRUCT = struct.Struct(cls.ENDIANNESS + cls.FSTR)\n            header = cls(STRUCT.unpack(f.read(1024)))\n\n            extbytes = header.fields[\"next\"]\n            extended_header = f.read(extbytes)\n            header.extended_header = extended_header\n\n        return header\n\n    @classmethod\n    def make_default_header(\n        cls,\n        nz: Optional[int] = None,\n        ny: Optional[int] = None,\n        nx: Optional[int] = None,\n        data: Optional[Union[np.ndarray, torch.Tensor]] = None,\n        dtype: Optional[Union[str, np.dtype]] = None,\n        is_vol: bool = True,\n        Apix: float = 1.0,\n        xorg: float = 0.0,\n        yorg: float = 0.0,\n        zorg: float = 0.0,\n    ) -> Self:\n        if dtype is not None:\n            data_dtype = np.dtype(dtype)\n        else:\n            data_dtype = np.dtype(\"float32\")  # default to np.float 32 mode\n\n        if data is not None:\n            nz, ny, nx = data.shape\n\n            if dtype is None:\n                if isinstance(data, torch.Tensor):\n                    try:\n                        data_dtype = np.dtype(str(data.dtype).split(\".\")[1])\n                    except TypeError:\n                        data_dtype = np.dtype(\"float32\")\n                else:\n                    data_dtype = data.dtype\n\n        if data_dtype in cls.MODE_FOR_DTYPE:\n            use_mode = cls.MODE_FOR_DTYPE[data_dtype]\n        elif data_dtype.type in cls.MODE_FOR_DTYPE:\n            use_mode = cls.MODE_FOR_DTYPE[data_dtype.type]\n        else:\n            use_mode = 2\n\n        assert nz is not None\n        assert ny is not None\n        assert nx is not None\n        ispg = 1 if is_vol else 0\n\n        if is_vol:\n            if data is None:\n                raise ValueError(\"If is_vol=True, data array must be specified\")\n\n            dmin, dmax, dmean, rms = data.min(), data.max(), data.mean(), data.std()\n        else:  # use undefined values for image stacks\n            dmin, dmax, dmean, rms = -1, -2, -3, -1\n\n        vals = [\n            nx,\n            ny,\n            nz,\n            use_mode,  # mode = 2 for 32-bit float\n            0,\n            0,\n            0,  # nxstart, nystart, nzstart\n            nx,\n            ny,\n            nz,  # mx, my, mz\n            Apix * nx,\n            Apix * ny,\n            Apix * nz,  # cella\n            90.0,\n            90.0,\n            90.0,  # cellb\n            1,\n            2,\n            3,  # mapc, mapr, maps\n            dmin,\n            dmax,\n            dmean,\n            ispg,\n            0,  # exthd_size\n            0,  # creatid\n            20140,  # nversion\n            0,\n            0,  # nint, nreal\n            0,\n            0,\n            0,\n            0,\n            0,\n            0,\n            0,\n            0,\n            0,\n            0,\n            0,\n            0,\n            0,\n            0,\n            xorg,\n            yorg,\n            zorg,\n            b\"MAP \",\n            cls.MACHST_FOR_ENDIANNESS[\"<\" if sys.byteorder == \"little\" else \">\"],\n            rms,  # rms\n            0,  # nlabl\n            b\"\\x00\" * 800,  # labels\n        ]\n\n        return cls(vals)\n\n    def write(self, fh):\n        STRUCT = struct.Struct(self.FSTR)\n        buf = STRUCT.pack(*list(self.fields.values()))\n        fh.write(buf)\n        fh.write(self.extended_header)\n\n    @property\n    def apix(self) -> float:\n        return round(self.fields[\"xlen\"] / self.fields[\"nx\"], 6)\n\n    @apix.setter\n    def apix(self, value: float) -> None:\n        self.fields[\"xlen\"] = self.fields[\"nx\"] * value\n        self.fields[\"ylen\"] = self.fields[\"ny\"] * value\n        self.fields[\"zlen\"] = self.fields[\"nz\"] * value\n\n    @property\n    def origin(self) -> tuple[float, float, float]:\n        return self.fields[\"xorg\"], self.fields[\"yorg\"], self.fields[\"zorg\"]\n\n    @origin.setter\n    def origin(self, value: tuple[float, float, float]) -> None:\n        self.fields[\"xorg\"] = value[0]\n        self.fields[\"yorg\"] = value[1]\n        self.fields[\"zorg\"] = value[2]\n\n\ndef parse_mrc(fname: str) -> Tuple[np.ndarray, MRCHeader]:\n    \"\"\"Read in the array of data values and the header data stored in a .mrc(s) file.\"\"\"\n    header = MRCHeader.parse(fname)\n\n    # get the number of bytes in extended header\n    extbytes = header.fields[\"next\"]\n    start = 1024 + extbytes  # start of image data\n\n    dtype = header.dtype\n    nz, ny, nx = header.fields[\"nz\"], header.fields[\"ny\"], header.fields[\"nx\"]\n\n    with open(fname, \"rb\") as fh:\n        fh.read(start)  # skip the header + extended header\n        array = np.fromfile(fh, dtype=dtype).reshape((nz, ny, nx))\n\n    return array, header\n\n\ndef get_mrc_header(\n    array: Union[np.ndarray, torch.Tensor], is_vol: Optional[bool] = None, **header_args\n) -> MRCHeader:\n    \"\"\"Create the default header corresponding to this image data array.\"\"\"\n\n    if is_vol is None:\n        # If necessary, guess whether data is vol or image stack\n        is_vol = len(set(array.shape)) == 1\n\n    header = MRCHeader.make_default_header(\n        nz=None,\n        ny=None,\n        nx=None,\n        data=array,\n        is_vol=is_vol,\n        **header_args,\n    )\n    return header\n\n\ndef fix_mrc_header(header: MRCHeader) -> MRCHeader:\n    \"\"\"Fix older versions of MRCHeader with incorrect `cmap` and `stamp` fields.\"\"\"\n    header.fields[\"cmap\"] = b\"MAP \"\n\n    if header.ENDIANNESS == \"=\":\n        endianness = {\"little\": \"<\", \"big\": \">\"}[sys.byteorder]\n    else:\n        endianness = header.ENDIANNESS\n\n    header.fields[\"stamp\"] = header.MACHST_FOR_ENDIANNESS[endianness]\n\n    return header\n\n\ndef write_mrc(\n    filename: str,\n    array: Union[np.ndarray, torch.Tensor],\n    header: Optional[MRCHeader] = None,\n    is_vol: Optional[bool] = None,\n    transform_fn: Optional[Callable] = None,\n    **header_args,\n) -> None:\n    \"\"\"Save an image stack or volume to disk as an .mrc(s) file.\n\n    Arguments\n    ---------\n    filename        Where the .mrc(s) will be saved.\n    array           The image stack or volume to save to file.\n    header          Optionally supply an MRCHeader instead of using the default one.\n    is_vol          Don't infer whether this is a volume from the array itself.\n    transform_fn    Apply this function to the array values before saving.\n    header_args     Additional keyword arguments passed to `MRCHeader` if not using\n                    your own header.\n\n    \"\"\"\n    if header is None:\n        header = get_mrc_header(array, is_vol, **header_args)\n    else:\n        if header_args:\n            logger.warning(\n                f\"Passed header arguments {header_args} to `write_mrc` but these will \"\n                \"not be used as header was also given!\"\n            )\n        header = fix_mrc_header(header=header)\n\n    if transform_fn is None:\n        transform_fn = lambda chunk, indices: chunk  # noqa: E731\n\n    new_dtype = np.dtype(header.dtype).newbyteorder(header.ENDIANNESS)  # type: ignore\n    with open(filename, \"wb\") as f:\n        header.write(f)\n        indices = np.arange(array.shape[0])\n        array = transform_fn(array, indices)\n\n        if isinstance(array, torch.Tensor):\n            array = np.array(array.cpu()).astype(new_dtype)\n\n        assert isinstance(array, np.ndarray)\n        f.write(array.tobytes())\n"
  },
  {
    "path": "cryodrgn/pose.py",
    "content": "\"\"\"Keeping track of poses used under different embeddings in reconstruction models.\"\"\"\n\nimport pickle\nfrom typing import Optional, Tuple, Union, List\nimport logging\nimport numpy as np\nimport torch\nimport torch.nn as nn\nfrom torch import Tensor\nfrom cryodrgn import lie_tools, utils\n\nlogger = logging.getLogger(__name__)\n\n\nclass PoseTracker(nn.Module):\n    def __init__(\n        self,\n        rots_np: np.ndarray,\n        trans_np: Optional[np.ndarray] = None,\n        D: Optional[int] = None,\n        emb_type: Optional[str] = None,\n        device: Optional[torch.device] = None,\n    ):\n        super().__init__()\n\n        rots = torch.tensor(rots_np.astype(np.float32), device=device)\n        trans = (\n            torch.tensor(trans_np.astype(np.float32), device=device)\n            if trans_np is not None\n            else None\n        )\n        self.rots = rots\n        self.trans = trans\n        self.use_trans = trans_np is not None\n        self.D = D\n        self.emb_type = emb_type\n\n        if emb_type is None:\n            pass\n        else:\n            if trans is not None:\n                trans_emb = nn.Embedding(trans.shape[0], 2, sparse=True)\n                trans_emb.weight.data.copy_(trans)\n                self.trans_emb = trans_emb.to(device)\n            else:\n                self.trans_emb = None\n            if emb_type == \"s2s2\":\n                rots_emb = nn.Embedding(rots.shape[0], 6, sparse=True)\n                rots_emb.weight.data.copy_(lie_tools.SO3_to_s2s2(rots))\n            elif emb_type == \"quat\":\n                rots_emb = nn.Embedding(rots.shape[0], 4, sparse=True)\n                rots_emb.weight.data.copy_(lie_tools.SO3_to_quaternions(rots))\n            else:\n                raise RuntimeError(\"Embedding type {} not recognized\".format(emb_type))\n            self.rots_emb = rots_emb.to(device)\n\n    @classmethod\n    def load(\n        cls,\n        infile: Union[str, List[str]],\n        Nimg: int,\n        D: int,\n        emb_type: Optional[str] = None,\n        ind: Optional[np.ndarray] = None,\n        device: Optional[torch.device] = None,\n    ):\n        \"\"\"\n        Return an instance of PoseTracker\n\n        Inputs:\n            infile (str or list):   One or two files, with format options of:\n                                    single file with pose pickle\n                                    two files with rot and trans pickle\n                                    single file with rot pickle\n            Nimg:               Number of particles\n            D:                  Box size (pixels)\n            emb_type:           SO(3) embedding type if refining poses\n            ind:                Index array if poses are being filtered\n        \"\"\"\n        # load pickle\n        if type(infile) is str:\n            infile = [infile]\n        assert len(infile) in (1, 2)\n        if len(infile) == 2:  # rotation pickle, translation pickle\n            poses = (utils.load_pkl(infile[0]), utils.load_pkl(infile[1]))\n        else:  # rotation pickle or poses pickle\n            poses = utils.load_pkl(infile[0])\n\n            if not isinstance(poses, tuple):\n                poses = (poses,)\n\n        # rotations\n        rots = poses[0]\n        if ind is not None:\n            if len(rots) > Nimg:  # HACK\n                rots = rots[ind]\n        if rots.shape[0] != Nimg:\n            raise ValueError(\n                f\"Input # of pose rotations {rots.shape[0]} \"\n                f\"does not match number of given particle images {Nimg} \"\n                f\"— double-check input files!\"\n            )\n        if rots.shape[1:] != (3, 3):\n            raise ValueError(\n                f\"Wrong format for input rotations; \"\n                f\"expected an array of dimensions `{Nimg=}`x3x3 but found {rots.shape}!\"\n            )\n\n        # translations if they exist\n        if len(poses) == 2:\n            trans = poses[1]\n            if ind is not None:\n                if len(trans) > Nimg:  # HACK\n                    trans = trans[ind]\n            if trans.shape[0] != Nimg:\n                raise ValueError(\n                    f\"Input # of pose translations {trans.shape[0]} \"\n                    f\"does not match number of given particle images {Nimg} \"\n                    f\"— double-check input files!\"\n                )\n            if trans.shape[1] != 2:\n                raise ValueError(\n                    f\"Wrong format for input translations; \"\n                    f\"expected an array of dimensions `{Nimg=}`x2 \"\n                    f\"but found {trans.shape}!\"\n                )\n            if not np.all(trans <= 1):\n                raise ValueError(\n                    \"Old pose format detected; \"\n                    \"translations must be in units of fraction of box!\"\n                )\n            trans *= D  # convert from fraction to pixels\n        else:\n            logger.warning(\"WARNING: No translations provided\")\n            trans = None\n\n        return cls(rots, trans, D, emb_type, device=device)\n\n    def save(self, out_pkl: str) -> None:\n        if self.emb_type == \"quat\":\n            r = lie_tools.quaternions_to_SO3(self.rots_emb.weight.data).cpu().numpy()\n        elif self.emb_type == \"s2s2\":\n            r = lie_tools.s2s2_to_SO3(self.rots_emb.weight.data).cpu().numpy()\n        else:\n            r = self.rots.cpu().numpy()\n\n        if self.use_trans:\n            if self.emb_type is None:\n                assert self.trans is not None\n                t = self.trans.cpu().numpy()\n            else:\n                assert self.trans_emb is not None\n                t = self.trans_emb.weight.data.cpu().numpy()\n            t /= self.D  # convert from pixels to extent\n            poses = (r, t)\n        else:\n            poses = (r,)\n\n        pickle.dump(poses, open(out_pkl, \"wb\"))\n\n    def get_pose(self, ind: Union[int, Tensor]) -> Tuple[Tensor, Optional[Tensor]]:\n        if self.emb_type is None:\n            rot = self.rots[ind]\n            tran = self.trans[ind] if self.trans is not None else None\n        else:\n            if self.emb_type == \"s2s2\":\n                rot = lie_tools.s2s2_to_SO3(self.rots_emb(ind))\n            elif self.emb_type == \"quat\":\n                rot = lie_tools.quaternions_to_SO3(self.rots_emb(ind))\n            else:\n                raise RuntimeError  # should not reach here\n            tran = self.trans_emb(ind) if self.trans_emb is not None else None\n\n        return rot, tran\n"
  },
  {
    "path": "cryodrgn/pose_search.py",
    "content": "import logging\nimport numpy as np\nimport torch\nimport torch.nn.functional as F\nfrom typing import Optional, Union, Tuple\nfrom cryodrgn import lie_tools, shift_grid, so3_grid\nfrom cryodrgn.models import unparallelize, HetOnlyVAE\nfrom cryodrgn.lattice import Lattice\nimport torch.nn as nn\n\nlogger = logging.getLogger(__name__)\n\n\ndef rot_2d(angle: float, outD: int, device: torch.device) -> torch.Tensor:\n    rot = torch.zeros((outD, outD), device=device)\n    rot[0, 0] = np.cos(angle)\n    rot[0, 1] = -np.sin(angle)\n    rot[1, 0] = np.sin(angle)\n    rot[1, 1] = np.cos(angle)\n    return rot\n\n\ndef to_tensor(x: Union[np.ndarray, torch.Tensor, None]):\n    if isinstance(x, np.ndarray):\n        x = torch.from_numpy(x)\n    return x\n\n\ndef interpolate(img: torch.Tensor, coords: torch.Tensor) -> torch.Tensor:\n    # print(f\"Interpolating {img.shape} {coords.shape}\")\n    assert len(coords.shape) == 2\n    assert coords.shape[-1] == 2\n    grid = coords * 2  # careful here! grid_sample expects [-1,1] instead of [-0.5,0.5]\n    grid = grid[None, None, ...].expand(img.shape[0], -1, -1, -1)\n\n    res = (\n        F.grid_sample(\n            img.unsqueeze(1),\n            grid,\n            align_corners=False,\n        )\n        .squeeze(2)\n        .squeeze(1)\n    )\n\n    return res\n\n\nFAST_INPLANE = True\n\n\nclass PoseSearch:\n    \"\"\"Pose search\"\"\"\n\n    def __init__(\n        self,\n        model: nn.Module,\n        lattice: Lattice,\n        Lmin: int,\n        Lmax: int,\n        tilt=None,\n        base_healpy: int = 1,\n        t_extent: int = 5,\n        t_ngrid: int = 7,\n        niter: int = 5,\n        nkeptposes: int = 24,\n        loss_fn: str = \"msf\",\n        t_xshift: int = 0,\n        t_yshift: int = 0,\n        device: Optional[torch.device] = None,\n    ):\n        self.model = model\n        self.lattice = lattice\n        self.base_healpy = base_healpy\n        self.so3_base_quat = so3_grid.grid_SO3(base_healpy)\n        self.base_quat = (\n            so3_grid.s2_grid_SO3(base_healpy) if FAST_INPLANE else self.so3_base_quat\n        )\n        self.so3_base_rot = lie_tools.quaternions_to_SO3(\n            to_tensor(self.so3_base_quat)\n        ).to(device)\n        self.base_rot = lie_tools.quaternions_to_SO3(to_tensor(self.base_quat)).to(\n            device\n        )\n\n        self.nbase = len(self.base_quat)\n        self.base_inplane = so3_grid.grid_s1(base_healpy)\n        self.base_shifts = torch.tensor(\n            shift_grid.base_shift_grid(\n                base_healpy - 1, t_extent, t_ngrid, xshift=t_xshift, yshift=t_yshift\n            ),\n            device=device,\n        ).float()\n        self.t_extent = t_extent\n        self.t_ngrid = t_ngrid\n\n        self.Lmin = Lmin\n        self.Lmax = Lmax\n        self.niter = niter\n        self.tilt = tilt\n        self.nkeptposes = nkeptposes\n        self.loss_fn = loss_fn\n        self._so3_neighbor_cache = {}  # for memoization\n        self._shift_neighbor_cache = {}  # for memoization\n\n        self.device = device\n\n    def eval_grid(\n        self,\n        *,\n        images: torch.Tensor,\n        rot: torch.Tensor,\n        z: Optional[torch.Tensor],\n        NQ: int,\n        L: int,\n        images_tilt: Optional[torch.Tensor] = None,\n        angles_inplane: Optional[np.ndarray] = None,\n        ctf_i: Optional[torch.Tensor] = None,\n    ) -> torch.Tensor:\n        \"\"\"\n        images: B x T x Npix\n        rot: (NxQ) x 3 x 3 rotation matrics (N=1 for base grid, N=B for incremental grid)\n        NQ: number of slices evaluated for each image\n        L: radius of fourier components to evaluate\n        \"\"\"\n        B = images.size(0)\n        mask = self.lattice.get_circular_mask(L)\n        coords = self.lattice.coords[mask]  # .to(rot.device)\n        YX = coords.size(-2)\n        device = next(self.model.parameters()).device\n        if ctf_i is not None:\n            ctf_i = ctf_i.view(B, 1, 1, -1)[..., mask]  # Bx1x1xYX\n\n        def compute_err(images, rot):\n            # logger.info(f\"Evaluating model on {x.shape} = {x.nelement() // 3} points\")\n            adj_angles_inplane = None\n            if angles_inplane is not None:\n                # apply a random in-plane rotation from the set\n                # to avoid artifacts due to grid alignment\n                rand_a = angles_inplane[np.random.randint(len(angles_inplane))]\n                rand_inplane_rot = rot_2d(rand_a, 3, rot.device)\n                rot = rand_inplane_rot @ rot\n                adj_angles_inplane = angles_inplane - rand_a\n\n            x = coords @ rot\n            if z is not None:\n                _model = unparallelize(self.model)\n                assert isinstance(_model, HetOnlyVAE)\n                x = _model.cat_z(x, z)\n\n            # Evaluate model on chunks of the input to avoid heavy memory load\n            x = x.to(device)\n            with torch.no_grad():\n                y_hat = [\n                    self.model(x_chunk).view(x_chunk.shape[0], 1, -1, YX)\n                    for x_chunk in x.chunk(self.nkeptposes)\n                ]\n\n                # 1x1xNQxYX for base grid, Bx1x8xYX for incremental grid\n                y_hat = torch.cat(y_hat, dim=0).view(-1, 1, NQ, YX).float()\n                if ctf_i is not None:\n                    y_hat = y_hat * ctf_i\n                if adj_angles_inplane is not None:\n                    y_hat = self.rotate_images(y_hat, adj_angles_inplane, L)\n\n            images = images.unsqueeze(2)  # BxTx1xYX\n            if self.loss_fn == \"mse\":\n                err = (images - y_hat).pow(2).sum(-1)  # BxTxQ\n            elif self.loss_fn == \"msf\":\n                B, T, _, Npix = images.shape\n                Npix = images.shape[-1]\n                dots = (\n                    images.view(B, -1, Npix)\n                    @ y_hat.view(y_hat.shape[0], -1, Npix).transpose(-1, -2)\n                ).view(B, T, -1)\n                norm = (y_hat * y_hat).sum(-1) / 2\n\n                err = -dots + norm  # BxTxQ\n\n                # err1 = -(images * y_hat).sum(-1) + (y_hat * y_hat).sum(-1) / 2   # BxTxQ\n                # delta = (err1 - err).abs().max() / (err1 + err).mean() < 1e-2\n            elif self.loss_fn == \"cor\":\n                err = -(images * y_hat).sum(-1) / y_hat.std(-1)\n            else:\n                raise NotImplementedError(f\"Unknown loss_fn: {self.loss_fn}\")\n            return err\n\n        err = compute_err(images, rot)\n        if images_tilt is not None:\n            err_tilt = compute_err(images_tilt, self.tilt @ rot)\n            err += err_tilt\n        return err  # BxTxQ\n\n    def mask_images(self, images, L):\n        \"\"\"\n        images: B x NY x NX x 2\n        Returns: B x Npix at resolution L\n        \"\"\"\n        B = images.size(0)\n        mask = self.lattice.get_circular_mask(L)\n        return images.view(B, -1)[:, mask]\n\n    def translate_images(\n        self, images: torch.Tensor, shifts: torch.Tensor, L: int\n    ) -> torch.Tensor:\n        \"\"\"\n        images: B x NY x NX\n        shifts: B x T x 2 or B\n        Returns: B x T x Npix at resolution L\n        \"\"\"\n\n        B = images.size(0)\n        mask = self.lattice.get_circular_mask(L)\n        res = self.lattice.translate_ht(images.view(B, -1)[:, mask], shifts, mask)\n\n        return res\n\n    def rotate_images(\n        self, images: torch.Tensor, angles: np.ndarray, L: int\n    ) -> torch.Tensor:\n        B, d1, NQ, YX = images.shape\n        BNQ = B * NQ\n        squeezed_images = images.view(BNQ, YX)\n        D = self.lattice.D\n        res = torch.zeros((B * NQ, len(angles), YX), device=images.device)\n        # B x NQ x YX\n        mask = self.lattice.get_circular_mask(L)\n\n        rot_matrices = torch.stack([rot_2d(a, 2, images.device) for a in angles], dim=0)\n        lattice_coords = self.lattice.coords[mask][:, :2]\n        rot_coords = lattice_coords @ rot_matrices\n\n        full_images = torch.zeros((BNQ, D, D), device=images.device)\n        full_images.view(BNQ, D * D)[:, mask] = squeezed_images\n\n        for angle_idx, interp_coords in enumerate(rot_coords):\n            interpolated = interpolate(full_images, interp_coords)\n            assert squeezed_images.shape == interpolated.shape\n            # IMPORTANT TRICK HERE!\n            interpolated *= squeezed_images.std(-1, keepdim=True) / interpolated.std(\n                -1, keepdim=True\n            )  # FIXME\n\n            res[:, angle_idx] = interpolated\n\n        return res.view(B, 1, NQ * len(angles), YX)\n\n    def get_neighbor_so3(self, quat: np.ndarray, s2i: int, s1i: int, res: int):\n        \"\"\"Memoization of so3_grid.get_neighbor.\"\"\"\n        key = (int(s2i), int(s1i), int(res))\n        if key not in self._so3_neighbor_cache:\n            self._so3_neighbor_cache[key] = so3_grid.get_neighbor(quat, s2i, s1i, res)\n        # FIXME: will this cache get too big? maybe don't do it when res is too\n        return self._so3_neighbor_cache[key]\n\n    def get_neighbor_shift(self, x, y, res):\n        \"\"\"Memoization of shift_grid.get_neighbor.\"\"\"\n        key = (int(x), int(y), int(res))\n        if key not in self._shift_neighbor_cache:\n            self._shift_neighbor_cache[key] = shift_grid.get_neighbor(\n                x, y, res - 1, self.t_extent, self.t_ngrid\n            )\n        # FIXME: will this cache get too big? maybe don't do it when res is too\n        return self._shift_neighbor_cache[key]\n\n    def subdivide(\n        self, quat: np.ndarray, q_ind: np.ndarray, cur_res: int\n    ) -> Tuple[np.ndarray, np.ndarray, torch.Tensor]:\n        \"\"\"\n        Subdivides poses for next resolution level\n\n        Inputs:\n            quat (N x 4 tensor): quaternions\n            q_ind (N x 2 np.array): index of current S2xS1 grid\n            cur_res (int): Current resolution level\n\n        Returns:\n            quat  (N x 8 x 4) np.array\n            q_ind (N x 8 x 2) np.array\n            rot   (N*8 x 3 x 3) tensor\n        \"\"\"\n        N = quat.shape[0]\n\n        assert len(quat.shape) == 2 and quat.shape == (N, 4), quat.shape\n        assert len(q_ind.shape) == 2 and q_ind.shape == (N, 2), q_ind.shape\n\n        # get neighboring SO3 elements at next resolution level -- todo: make this an array operation\n        neighbors = [\n            self.get_neighbor_so3(quat[i], q_ind[i][0], q_ind[i][1], cur_res)\n            for i in range(len(quat))\n        ]\n        quat = np.array([x[0] for x in neighbors])  # Bx8x4\n        q_ind = np.array([x[1] for x in neighbors])  # Bx8x2\n        rot = lie_tools.quaternions_to_SO3(torch.from_numpy(quat).view(-1, 4)).to(\n            self.device\n        )\n\n        assert len(quat.shape) == 3 and quat.shape == (N, 8, 4), quat.shape\n        assert len(q_ind.shape) == 3 and q_ind.shape == (N, 8, 2), q_ind.shape\n        assert len(rot.shape) == 3 and rot.shape == (N * 8, 3, 3), rot.shape\n\n        return quat, q_ind, rot\n\n    def keep_matrix(self, loss: torch.Tensor, B: int, max_poses: int) -> torch.Tensor:\n        \"\"\"\n        Inputs:\n            loss (B, T, Q): tensor of losses for each translation and rotation.\n\n        Returns:\n            keep (3, B * max_poses): bool tensor of rotations to keep, along with the best translation for each\n        \"\"\"\n        shape = loss.shape\n        assert len(shape) == 3\n        best_loss, best_trans_idx = loss.min(1)\n        flat_loss = best_loss.view(B, -1)\n        flat_idx = flat_loss.topk(max_poses, dim=-1, largest=False, sorted=True)[1]\n        # add the batch index in, to make it completely flat\n        flat_idx += (\n            torch.arange(B, device=loss.device).unsqueeze(1) * flat_loss.shape[1]\n        )\n        flat_idx = flat_idx.view(-1)\n\n        keep_idx = torch.empty(\n            len(shape), B * max_poses, dtype=torch.long, device=loss.device\n        )\n        keep_idx[0] = flat_idx // shape[2]\n        keep_idx[2] = flat_idx % shape[2]\n        keep_idx[1] = best_trans_idx[keep_idx[0], keep_idx[2]]\n        return keep_idx\n\n    def getL(self, iter_: int) -> int:\n        L = self.Lmin + int(iter_ / self.niter * (self.Lmax - self.Lmin))\n        return min(L, self.lattice.D // 2)\n        # return min(self.Lmin * 2 ** iter_, self.Lmax)\n\n    def opt_theta_trans(\n        self,\n        images: torch.Tensor,\n        z: Optional[torch.Tensor] = None,\n        images_tilt: Optional[torch.Tensor] = None,\n        init_poses: Optional[torch.Tensor] = None,\n        ctf_i=None,\n    ) -> Tuple[torch.Tensor, torch.Tensor, torch.Tensor]:\n        images = to_tensor(images)  # type: ignore\n        images_tilt = to_tensor(images_tilt)\n        init_poses = to_tensor(init_poses)\n        z = to_tensor(z)\n        device = images.device\n        do_tilt = images_tilt is not None\n\n        B = images.size(0)\n        assert not self.model.training\n\n        loss = rot = None\n        if init_poses is None:\n            # Expand the base grid B times if each image has a different z\n            if z is not None:\n                base_rot = self.base_rot.expand(\n                    B, *self.base_rot.shape\n                )  # B x 576 x 3 x 3\n            else:\n                base_rot = self.base_rot  # 576 x 3 x 3\n            base_rot = base_rot.to(device)\n            # Compute the loss for all poses\n            L = self.getL(0)\n            loss = self.eval_grid(\n                images=self.translate_images(images, self.base_shifts, L),\n                rot=base_rot,\n                z=z,\n                NQ=self.nbase,\n                L=L,\n                images_tilt=self.translate_images(images_tilt, self.base_shifts, L)\n                if do_tilt\n                else None,\n                angles_inplane=self.base_inplane if FAST_INPLANE else None,\n                ctf_i=ctf_i,\n            )\n            keepB, keepT, keepQ = self.keep_matrix(\n                loss, B, self.nkeptposes\n            ).cpu()  # B x -1\n        else:\n            # careful, overwrite the old batch index which is now invalid\n            keepB = (\n                torch.arange(B, device=init_poses.device)\n                .unsqueeze(1)\n                .repeat(1, self.nkeptposes)\n                .view(-1)\n            )\n            keepT, keepQ = init_poses.reshape(-1, 2).t()\n\n        new_init_poses = (\n            torch.cat((keepT, keepQ), dim=-1)\n            .view(2, B, self.nkeptposes)\n            .permute(1, 2, 0)\n        )\n\n        quat = self.so3_base_quat[keepQ]\n        q_ind = so3_grid.get_base_ind(keepQ, self.base_healpy)  # Np x 2\n        trans = self.base_shifts[keepT]\n        shifts = self.base_shifts.clone()\n        for iter_ in range(1, self.niter + 1):\n            keepB8 = (\n                keepB.unsqueeze(1).repeat(1, 8).view(-1)\n            )  # repeat each element 8 times\n            zb = z[keepB8] if z is not None else None\n\n            L = self.getL(iter_)\n            quat, q_ind, rot = self.subdivide(quat, q_ind, iter_ + self.base_healpy - 1)\n            shifts /= 2\n            trans = trans.unsqueeze(1) + shifts.unsqueeze(0)  # FIXME: scale\n            rot = rot.to(device)\n            loss = self.eval_grid(\n                images=self.translate_images(\n                    images[keepB], trans, L\n                ),  # (B*24, 4, Npoints)\n                rot=rot,\n                z=zb,\n                NQ=8,\n                L=L,\n                images_tilt=self.translate_images(images_tilt[keepB], trans, L)\n                if do_tilt\n                else None,  # (B*24, 4, Npoints)\n                ctf_i=ctf_i[keepB] if ctf_i is not None else ctf_i,\n            )  # sum(NP), 8\n\n            # nkeptposes = 1\n            # nkeptposes = max(1, math.ceil(self.nkeptposes / 2 ** (iter_-1)))\n            nkeptposes = self.nkeptposes if iter_ < self.niter else 1\n\n            keepBN, keepT, keepQ = self.keep_matrix(\n                loss, B, nkeptposes\n            ).cpu()  # B x (self.Nkeptposes*32)\n            keepB = keepBN * B // loss.shape[0]  # FIXME: expain\n            assert (\n                len(keepB) == B * nkeptposes\n            ), f\"{len(keepB)} != {B} x {nkeptposes} at iter {iter_}\"\n            quat = quat[keepBN, keepQ]\n            q_ind = q_ind[keepBN, keepQ]\n            trans = trans[keepBN, keepT]\n\n        assert loss is not None\n        bestBN, bestT, bestQ = self.keep_matrix(loss, B, 1).cpu()\n        assert len(bestBN) == B\n        if self.niter == 0:\n            best_rot = self.so3_base_rot[bestQ].to(device)\n            best_trans = self.base_shifts[bestT].to(device)\n        else:\n            assert rot is not None\n            best_rot = rot.view(-1, 8, 3, 3)[bestBN, bestQ]\n            best_trans = trans.to(device)\n\n        return best_rot, best_trans, new_init_poses\n"
  },
  {
    "path": "cryodrgn/pose_search_ai.py",
    "content": "import torch\nimport torch.nn.functional as F\nimport numpy as np\nfrom itertools import repeat\n\nfrom cryodrgn import shift_grid\nfrom cryodrgn import lie_tools\nfrom cryodrgn import so3_grid\n\nMAX_POSES = 2048\n\n\ndef get_base_shifts(ps_params):\n    return torch.tensor(\n        shift_grid.base_shift_grid(\n            ps_params[\"base_healpy\"] - 1,\n            ps_params[\"t_extent\"],\n            ps_params[\"t_n_grid\"],\n            xshift=ps_params[\"t_xshift\"],\n            yshift=ps_params[\"t_yshift\"],\n        )\n    ).float()\n\n\ndef get_base_rot(ps_params):\n    base_quat = so3_grid.s2_grid_SO3(ps_params[\"base_healpy\"])\n    return lie_tools.quaternions_to_SO3(to_tensor(base_quat))\n\n\ndef get_so3_base_quat(ps_params):\n    return to_tensor(so3_grid.grid_SO3(ps_params[\"base_healpy\"]))\n\n\ndef get_base_inplane(ps_params):\n    return to_tensor(so3_grid.grid_s1(ps_params[\"base_healpy\"]))\n\n\ndef to_tensor(x):\n    if isinstance(x, np.ndarray):\n        x = torch.from_numpy(x)\n    return x\n\n\ndef get_l(step, res, ps_params):\n    if ps_params[\"niter\"] > 0:\n        l_current = ps_params[\"l_min\"] + int(\n            step / ps_params[\"niter\"] * (ps_params[\"l_max\"] - ps_params[\"l_min\"])\n        )\n    else:\n        l_current = ps_params[\"l_max\"]\n    return min(l_current, res // 2)\n\n\ndef translate_images(images, shifts, l_current, lattice, freqs2d):\n    \"\"\"\n    images: [batch_size, D, D]\n    shifts: [batch_size, T, 2] or [..., T, 2]\n\n    output: [batch_size, T, n_pts] at resolution l_current\n    \"\"\"\n    batch_size = images.shape[0]\n    mask = lattice.get_circular_mask(radius=l_current).to(images.device)\n    images = images.reshape(batch_size, -1)[:, mask]\n\n    return lattice.translate_ht(images, shifts, mask=mask)\n\n\ndef rot_2d(angle, out_d, device):\n    rot = torch.zeros((out_d, out_d), device=device)\n    rot[0, 0] = torch.cos(angle)\n    rot[0, 1] = -torch.sin(angle)\n    rot[1, 0] = torch.sin(angle)\n    rot[1, 1] = torch.cos(angle)\n    return rot\n\n\ndef rot_2d_tensor(angles, out_d, device):\n    rot = torch.zeros((*angles.shape, out_d, out_d), device=device)\n    rot[..., 0, 0] = torch.cos(angles)\n    rot[..., 0, 1] = -torch.sin(angles)\n    rot[..., 1, 0] = torch.sin(angles)\n    rot[..., 1, 1] = torch.cos(angles)\n    return rot\n\n\ndef interpolate(img, coords):\n    # print(f\"Interpolating {img.shape} {coords.shape}\")\n    assert len(coords.shape) == 2\n    assert coords.shape[-1] == 2\n    grid = coords * 2  # careful here! grid_sample expects [-1,1] instead of [-0.5,0.5]\n    grid = grid[None, None, ...].expand(img.shape[0], -1, -1, -1)\n\n    output = (\n        F.grid_sample(img.unsqueeze(1), grid, align_corners=False).squeeze(2).squeeze(1)\n    )\n\n    return output\n\n\ndef rotate_images(images, angles, l_current, masked_coords, lattice):\n    batch_size, d1, nq, yx = images.shape\n    bnq = batch_size * nq\n    device = images.device\n\n    squeezed_images = images.reshape(bnq, yx)\n    res = lattice.D\n    output = torch.zeros((bnq, len(angles), yx), device=device)\n    mask = lattice.get_circular_mask(radius=l_current).to(device)\n\n    rot_matrices = torch.stack([rot_2d(a, 2, images.device) for a in angles], dim=0)\n    lattice_coords = masked_coords[:, :2]\n    rot_coords = lattice_coords @ rot_matrices\n\n    full_images = torch.zeros((bnq, res, res), device=device)\n    full_images.reshape(bnq, res * res)[:, mask] = squeezed_images\n\n    for angle_idx, interp_coords in enumerate(rot_coords):\n        interpolated = interpolate(full_images, interp_coords)\n        assert squeezed_images.shape == interpolated.shape\n        # IMPORTANT TRICK HERE!\n        interpolated *= squeezed_images.std(-1, keepdim=True) / interpolated.std(\n            -1, keepdim=True\n        )  # FIXME\n        # TODO: ask about this\n\n        output[:, angle_idx] = interpolated\n\n    return output.reshape(batch_size, 1, nq * len(angles), yx)\n\n\ndef compute_err(\n    model,\n    images,\n    rot,\n    lattice,\n    masked_coords,\n    angles_inplane,\n    z=None,\n    nq=None,\n    yx=None,\n    l_current=None,\n    ctf_i=None,\n    tilting_func=None,\n    apply_tilting_scheme=False,\n    in_plane_in_image_space=True,\n    n_tilts=1,\n) -> torch.Tensor:\n    device = images.device\n\n    adj_angles_inplane = None\n    n_in_planes = 1\n    if angles_inplane is not None:  # for base grid only\n        if in_plane_in_image_space and not apply_tilting_scheme:\n            # apply a random in-plane rotation from the set\n            # to avoid artifacts due to grid alignment\n            rand_a = angles_inplane[np.random.randint(len(angles_inplane))]\n            rand_inplane_rot = rot_2d(rand_a, 3, device)\n            rot = rand_inplane_rot @ rot\n            adj_angles_inplane = angles_inplane - rand_a\n        else:\n            rot = torch.matmul(\n                rot_2d_tensor(angles_inplane, 3, device), rot[..., None, :, :]\n            )\n            rot = rot.reshape(-1, 3, 3)  # [nq * ip, 3, 3]\n            n_in_planes = len(angles_inplane)\n\n    if apply_tilting_scheme:\n        rot = tilting_func(rot)\n        rot = rot[:, :n_tilts, ...]\n        rot = rot.reshape(-1, 3, 3)  # [nq * ip * n_tilts, 3, 3]\n    batch_size = torch.div(ctf_i.shape[0], n_tilts, rounding_mode=\"trunc\")\n\n    x = masked_coords @ rot.to(device)\n    with torch.no_grad():\n        if apply_tilting_scheme:\n            # x: [b * nq * ip * n_tilts, npts, 3]\n            # z: [b, z_dim], [b * nq, z_dim]\n            y_hat = []\n            if n_in_planes > 1:  # first step\n                x = x.reshape(-1, nq, n_in_planes * n_tilts, *x.shape[-2:])\n                for chunk_idx in range(n_in_planes * n_tilts):\n                    y = model.eval_on_slice(x[:, :, chunk_idx], z=z)\n                    y = y.float()  # [b, nq, npts]\n                    if z is None:\n                        y = y.expand(batch_size, -1, -1)\n                    y_hat.append(y[..., None, :])\n            else:  # local refinement steps\n                x = x.reshape(-1, n_tilts, *x.shape[-2:])\n                for chunk_idx in range(n_tilts):\n                    y = model.eval_on_slice(x[:, chunk_idx], z=z)\n                    y = y.float()  # [b * nq, npts]\n                    y_hat.append(y[..., None, :])\n            y_hat = torch.cat(\n                y_hat, -2\n            )  # [b, nq, ip * n_tilts, npts], [b * nq, n_tilts, npts]\n        else:\n            # x: [b, nq, npts, 3], [b * nq, npts, 3]\n            # z: [b, z_dim], [b * nq, z_dim]\n            if x.shape[0] > 16:\n                z_chunked = z.chunk(16) if z is not None else repeat(None)\n                y_hat = torch.cat(\n                    [\n                        model.eval_on_slice(x_chunk, z=z_chunk)\n                        for x_chunk, z_chunk in zip(x.chunk(16), z_chunked)\n                    ],\n                    dim=0,\n                ).float()  # [b, nq, npts], [b * nq, npts]\n            else:\n                y_hat = model.eval_on_slice(\n                    x, z=z\n                ).float()  # [b, nq, npts], [b * nq, npts]\n\n    y_hat = y_hat.reshape(\n        -1, 1, nq * n_in_planes, n_tilts, yx\n    )  # [1/b, 1, nq * ip, n_tilts, yx] for base grid, [b, 1, 8, n_tilts, yx] for incremental grid\n    y_hat = torch.permute(y_hat, (0, 3, 1, 2, 4)).reshape(\n        -1, 1, nq * n_in_planes, yx\n    )  # [b * n_tilts, 1, nq * ip, yx], [b * n_tilts, 1, 8 * ip, yx]\n\n    if ctf_i is not None:\n        y_hat = y_hat * ctf_i\n\n    if adj_angles_inplane is not None:\n        y_hat = rotate_images(\n            y_hat, adj_angles_inplane, l_current, masked_coords, lattice\n        )\n\n    images = images.unsqueeze(2)  # [b * n_tilts, t, 1, yx]\n    batch_size, t, _, n_pts = images.shape\n\n    # computational speed up of mse\n    dots = (\n        images.reshape(batch_size, -1, n_pts).to(y_hat.device)\n        @ y_hat.reshape(y_hat.shape[0], -1, n_pts).transpose(-1, -2)\n    ).reshape(batch_size, t, -1)\n    norm = (y_hat * y_hat).sum(-1) / 2\n    err = -dots + norm  # [b (* n_tilts), t, nq * ip]\n\n    if apply_tilting_scheme:\n        err = err.reshape(-1, n_tilts, *err.shape[-2:])  # [b, n_tilts, t, nq * ip]\n        err = err.mean(1)  # [b, t, nq * ip]\n\n    return err\n\n\ndef eval_grid(\n    model,\n    images,\n    rot,\n    lattice,\n    coords,\n    z=None,\n    nq=None,\n    l_current=None,\n    angles_inplane=None,\n    ctf_i=None,\n    tilting_func=None,\n    apply_tilting_scheme=False,\n    n_tilts=1,\n):\n    batch_size = images.shape[0]\n    device = images.device\n\n    mask = lattice.get_circular_mask(radius=l_current).to(device)\n    masked_coords = coords[mask]\n    yx = masked_coords.size(-2)\n\n    ctf_i_masked = None\n    if ctf_i is not None:\n        ctf_i_masked = ctf_i.reshape(batch_size, 1, 1, -1)[..., mask]\n\n    err = compute_err(\n        model,\n        images,\n        rot,\n        lattice,\n        masked_coords,\n        angles_inplane,\n        z=z,\n        nq=nq,\n        yx=yx,\n        l_current=l_current,\n        ctf_i=ctf_i_masked,\n        tilting_func=tilting_func,\n        apply_tilting_scheme=apply_tilting_scheme,\n        n_tilts=n_tilts,\n    )\n    return err\n\n\ndef keep_matrix(loss, batch_size, max_poses):\n    \"\"\"\n    loss: [batch_size, t, q]: tensor of losses for each translation and rotation.\n\n    output: 3 * [batch_size, max_poses]: bool tensor of rotations to keep, along with the best translation for each.\n    \"\"\"\n    shape = loss.shape\n    assert len(shape) == 3\n    best_loss, best_trans_idx = loss.min(1)\n    flat_loss = best_loss.reshape(batch_size, -1)\n    flat_idx = flat_loss.topk(max_poses, dim=-1, largest=False, sorted=True)[1]\n    # add the batch index in, to make it completely flat\n    flat_idx += (\n        torch.arange(batch_size, device=loss.device).unsqueeze(1) * flat_loss.shape[1]\n    )\n    flat_idx = flat_idx.reshape(-1)\n\n    keep_idx = torch.empty(\n        len(shape), batch_size * max_poses, dtype=torch.long, device=loss.device\n    )\n    keep_idx[0] = torch.div(flat_idx, shape[2], rounding_mode=\"trunc\")\n    keep_idx[2] = flat_idx % shape[2]\n    keep_idx[1] = best_trans_idx[keep_idx[0], keep_idx[2]]\n\n    return keep_idx\n\n\ndef get_neighbor_so3(quat, q_ind, res, device):\n    \"\"\"\n    quat: [nq, 4]\n    q_ind: [nq, 2], np.array\n    cur_res: int\n\n    output: [nq, 8, 4], [nq, 8, 2] (np.array)\n    \"\"\"\n    # Memoization has been removed here\n    return so3_grid.get_neighbor_tensor(quat, q_ind, res, device)\n\n\ndef subdivide(quat, q_ind, cur_res, device):\n    \"\"\"\n    Subdivides poses for next resolution level.\n\n    quat: [nq, 4]: quaternions\n    q_ind: [nq, 2]: np.array, index of current S2xS1 grid\n    cur_res: int: Current resolution level\n\n    output:\n        quat  [nq, 8, 4]\n        q_ind [nq, 8, 2]\n        rot   [nq * 8, 3, 3]\n    \"\"\"\n    quat, q_ind = get_neighbor_so3(quat, q_ind, cur_res, device)\n    rot = lie_tools.quaternions_to_SO3(quat.reshape(-1, 4))\n    return quat, q_ind, rot\n\n\ndef opt_trans(model, y_gt, y_pred, lattice, ps_params, current_radius):\n    \"\"\"\n    model: DrgnAI\n    y_gt: [(sym_loss_factor * ) batch_size, D, D]\n    y_pred: [(sym_loss_factor * ) batch_size, n_pts]\n    lattice: Lattice\n    ps_params: dict\n        'l_min': int\n        'l_max': int\n        't_extent': float\n        't_n_grid': int\n        'niter': int\n        'nkeptposes': int\n        'base_healpy': int\n        't_xshift': float\n        't_yshift': float\n    current_radius: int\n\n    output: [(sym_loss_factor * ) batch_size, n_pts], [(sym_loss_factor * ) batch_size, 2]\n    \"\"\"\n    freqs2d = model.freqs2d\n    base_shifts = model.base_shifts  # [T, 2]\n    best_trans = torch.zeros(1).float().to(base_shifts.device)\n    mask_cpu = lattice.get_circular_mask(radius=current_radius).cpu()\n\n    best_trans_idx = None\n    translated_images = None\n    for iter_ in range(0, ps_params[\"niter\"] + 1):\n        if iter_ < ps_params[\"niter\"]:\n            l_current = min(get_l(iter_, lattice.D, ps_params), current_radius)\n        else:\n            l_current = current_radius\n        mask = lattice.get_circular_mask(radius=l_current).cpu()\n        trans = best_trans[:, None] + base_shifts / (2.0**iter_)  # [batch_size, T, 2]\n        translated_images = translate_images(\n            y_gt, trans, l_current, lattice, freqs2d\n        )  # [batch_size, T, n_pts]\n        y = y_pred[:, None][..., mask[mask_cpu]]\n        loss = torch.sum((translated_images - y) ** 2, -1)  # [batch_size, T]\n        best_loss, best_trans_idx = loss.min(1)  # [batch_size], [batch_size]\n        if iter_ == 0:\n            best_trans = trans[best_trans_idx]  # [batch_size, 2]\n        else:\n            best_trans = trans[\n                np.arange(trans.shape[0]), best_trans_idx\n            ]  # [batch_size, 2]\n\n    y_gt_translated = translated_images[\n        np.arange(translated_images.shape[0]), best_trans_idx\n    ]\n\n    return y_gt_translated, best_trans\n\n\ndef opt_theta_trans(\n    model,\n    images,\n    lattice,\n    ps_params,\n    z=None,\n    ctf_i=None,\n    gt_trans=None,\n    trans_search_factor=None,\n):\n    \"\"\"\n    model: DrgnAI\n    images: [batch_size(, n_tilts), D, D]\n    lattice: Lattice\n    ps_params: dict\n        'l_min': int\n        'l_max': int\n        't_extent': float\n        't_n_grid': int\n        'niter': int\n        'nkeptposes': int\n        'base_healpy': int\n        't_xshift': float\n        't_yshift': float\n    z: [batch_size, z_dim]\n    ctf_i: [batch_size(, n_tilts), D, D]\n    gt_trans: [batch_size(, n_tilts), 2]\n    trans_search_factor: float\n\n    output: [batch_size(, n_tilts), 3, 3], [batch_size(, n_tilts), 2], ?\n    \"\"\"\n    assert not model.hypervolume.training\n\n    batch_size = images.shape[0]\n    res = images.shape[-1]\n    apply_tilting_scheme = False\n    if images.ndim == 4:\n        subtomogram_averaging = True\n        assert (\n            ps_params[\"t_extent\"] == 0.0\n        )  # translations cannot be searched over when tilts are jointly optimized\n        tilts = images[\n            :, : ps_params[\"n_tilts_pose_search\"]\n        ]  # [batch_size, n_tilts, D, D]\n        n_tilts_out = images.shape[1]\n        if ps_params[\"average_over_tilts\"]:\n            tilts = torch.mean(tilts, 1)  # [batch_size, D, D]\n            ctf_selected = ctf_i[:, 0] if ctf_i is not None else None\n            gt_trans_selected = gt_trans[:, 0] if gt_trans is not None else None\n            apply_tilting_scheme = False\n            n_tilts = 1\n        else:\n            n_tilts = tilts.shape[1]\n            tilts = tilts.reshape(-1, *tilts.shape[-2:])  # [batch_size * n_tilts, D, D]\n            ctf_selected = ctf_i[:, : ps_params[\"n_tilts_pose_search\"]].reshape(\n                -1, *ctf_i.shape[-2:]\n            )\n            gt_trans_selected = (\n                gt_trans[:, : ps_params[\"n_tilts_pose_search\"]].reshape(-1, 2)\n                if gt_trans is not None\n                else None\n            )  # [batch_size * n_tilts, 2]\n            apply_tilting_scheme = True\n    else:\n        tilts = images  # [batch_size, D, D]\n        subtomogram_averaging = False\n        ctf_selected = ctf_i\n        gt_trans_selected = gt_trans\n        n_tilts = 1\n        n_tilts_out = 1\n\n    tilts = to_tensor(tilts)\n    z = to_tensor(z)\n\n    device = model.coords.device\n    coords = model.coords\n    freqs2d = model.freqs2d\n    _base_shifts = (\n        gt_trans_selected.clone().to(device).unsqueeze(1)\n        if gt_trans_selected is not None\n        else model.base_shifts\n    )\n    base_shifts = (\n        _base_shifts * trans_search_factor\n        if trans_search_factor is not None\n        else _base_shifts\n    )\n    base_rot = model.base_rot\n    nq = len(base_rot)\n    so3_base_quat = model.so3_base_quat\n    base_inplane = model.base_inplane\n\n    l_current = get_l(0, res, ps_params)\n    rot = None\n\n    if z is not None:\n        base_rot = base_rot.expand(batch_size, *base_rot.shape)\n    loss = eval_grid(\n        model,\n        translate_images(tilts, base_shifts, l_current, lattice, freqs2d),\n        base_rot,\n        lattice,\n        coords,\n        z=z,\n        nq=nq,\n        l_current=l_current,\n        angles_inplane=base_inplane,\n        ctf_i=ctf_selected,\n        tilting_func=ps_params[\"tilting_func\"],\n        apply_tilting_scheme=apply_tilting_scheme,\n        n_tilts=n_tilts,\n    )\n    keep_b, keep_t, keep_q = keep_matrix(\n        loss, batch_size, ps_params[\"nkeptposes\"]\n    ).cpu()\n\n    quat = so3_base_quat[keep_q]\n    q_ind = so3_grid.get_base_ind(keep_q, ps_params[\"base_healpy\"])\n\n    if gt_trans_selected is not None:\n        trans = (\n            gt_trans_selected.clone()\n            .to(device)\n            .unsqueeze(1)\n            .repeat(1, ps_params[\"nkeptposes\"], 1)\n            .reshape(-1, 2)\n            .unsqueeze(1)\n        )  # batch_size * n_tilts * nkeptposes, 1, 2\n        shifts = None\n    elif ps_params[\"t_extent\"] < 1e-6:\n        trans = (\n            torch.zeros(batch_size * n_tilts * ps_params[\"nkeptposes\"], 1, 2)\n            .float()\n            .to(device)\n        )\n        shifts = None\n    else:\n        trans = base_shifts[keep_t]\n        shifts = base_shifts.clone()\n    for iter_ in range(1, ps_params[\"niter\"] + 1):\n        keep_b8 = (\n            keep_b.unsqueeze(1).repeat(1, 8).reshape(-1)\n        )  # repeat each element 8 times\n        zb = z[keep_b8] if z is not None else None\n        l_current = get_l(iter_, res, ps_params)\n        quat, q_ind, rot = subdivide(\n            quat, q_ind, iter_ + ps_params[\"base_healpy\"] - 1, device\n        )\n        if gt_trans_selected is None and ps_params[\"t_extent\"] > 1e-6:\n            shifts /= 2\n            trans = trans.unsqueeze(1) + shifts.unsqueeze(0)\n        tiltsb = tilts.reshape(-1, n_tilts, *tilts.shape[-2:])[keep_b].reshape(\n            -1, *tilts.shape[-2:]\n        )\n        ctfb = (\n            ctf_selected.reshape(-1, n_tilts, *ctf_selected.shape[-2:])[keep_b].reshape(\n                -1, *ctf_selected.shape[-2:]\n            )\n            if ctf_selected is not None\n            else None\n        )\n        loss = eval_grid(\n            model,\n            translate_images(tiltsb, trans, l_current, lattice, freqs2d),\n            rot,\n            lattice,\n            coords,\n            z=zb,\n            nq=8,\n            l_current=l_current,\n            ctf_i=ctfb,\n            tilting_func=ps_params[\"tilting_func\"],\n            apply_tilting_scheme=apply_tilting_scheme,\n            n_tilts=n_tilts,\n        )\n        nkeptposes = ps_params[\"nkeptposes\"] if iter_ < ps_params[\"niter\"] else 1\n\n        keep_bn, keep_t, keep_q = keep_matrix(\n            loss, batch_size, nkeptposes\n        ).cpu()  # B x (self.Nkeptposes*32)\n        keep_b = torch.div(keep_bn * batch_size, loss.shape[0], rounding_mode=\"trunc\")\n        assert (\n            len(keep_b) == batch_size * nkeptposes\n        ), f\"{len(keep_b)} != {batch_size} x {nkeptposes} at iter {iter_}\"\n        quat = quat[keep_bn, keep_q]\n        q_ind = q_ind[keep_bn, keep_q]\n        if gt_trans_selected is None and ps_params[\"t_extent\"] > 1e-6:\n            trans = trans[keep_bn, keep_t]\n\n    assert loss is not None\n    best_bn, best_t, best_q = keep_matrix(loss, batch_size, 1).cpu()\n    assert len(best_bn) == batch_size\n    assert rot is not None\n    best_rot = rot.reshape(-1, 8, 3, 3)[best_bn, best_q]\n    if gt_trans_selected is not None:\n        best_trans = gt_trans.clone().reshape(-1, 2).to(device)\n    elif ps_params[\"t_extent\"] < 1e-6:\n        best_trans = torch.zeros(batch_size * n_tilts_out, 2).float().to(device)\n    else:\n        best_trans = trans.to(device)\n\n    if subtomogram_averaging:\n        best_rot = ps_params[\"tilting_func\"](best_rot)\n        # We need to connect the pose search and the tilting scheme,\n        # which is a property of the dataset for now.\n        # We should instead create a TiltingScheme object from the dataset,\n        # make it an attribute of the model and pass it as an argument to the pose search function.\n        best_trans = best_trans.reshape(-1, n_tilts_out, 2)\n\n    return best_rot, best_trans\n"
  },
  {
    "path": "cryodrgn/shift_grid.py",
    "content": "import numpy as np\n\n\ndef grid_1d(resol: int, extent: int, ngrid: int, shift: int = 0) -> np.ndarray:\n    Npix = ngrid * 2**resol\n    dt = 2 * extent / Npix\n    grid = np.arange(Npix, dtype=np.float32) * dt + dt / 2 - extent + shift\n    return grid\n\n\ndef grid_2d(\n    resol: int, extent: int, ngrid: int, xshift: int = 0, yshift: int = 0\n) -> np.ndarray:\n    x = grid_1d(resol, extent, ngrid, shift=xshift)\n    y = grid_1d(resol, extent, ngrid, shift=yshift)\n    # convention: x is fast dim, y is slow dim\n    grid = np.stack(np.meshgrid(x, y), -1)\n    return grid.reshape(-1, 2)\n\n\ndef base_shift_grid(\n    resol: int, extent: int, ngrid: int, xshift: int = 0, yshift: int = 0\n) -> np.ndarray:\n    return grid_2d(resol, extent, ngrid, xshift, yshift)\n\n\n# Neighbor Finding\n\n\ndef get_1d_neighbor(mini, cur_res, extent, ngrid):\n    Npix = ngrid * 2 ** (cur_res + 1)\n    dt = 2 * extent / Npix\n    ind = np.array([2 * mini, 2 * mini + 1], dtype=np.float32)\n    return dt * ind + dt / 2 - extent, ind\n\n\ndef get_base_ind(ind, ngrid):\n    xi = ind % ngrid\n    yi = ind // ngrid\n    return np.stack((xi, yi), axis=1)\n\n\ndef get_neighbor(xi, yi, cur_res, extent, ngrid):\n    \"\"\"\n    Return the 4 nearest neighbors at the next resolution level\n    \"\"\"\n    x_next, xii = get_1d_neighbor(xi, cur_res, extent, ngrid)\n    y_next, yii = get_1d_neighbor(yi, cur_res, extent, ngrid)\n    t_next = np.stack(np.meshgrid(x_next, y_next), -1).reshape(-1, 2)\n    ind_next = np.stack(np.meshgrid(xii, yii), -1).reshape(-1, 2)\n    return t_next, ind_next\n"
  },
  {
    "path": "cryodrgn/shift_grid3.py",
    "content": "import numpy as np\n\n\ndef grid_1d(resol, extent, ngrid):\n    Npix = ngrid * 2**resol\n    dt = 2 * extent / Npix\n    grid = np.arange(Npix, dtype=np.float32) * dt + dt / 2 - extent\n    return grid\n\n\ndef grid_3d(resol: int, extent: int, ngrid: int) -> np.ndarray:\n    w = grid_1d(resol, extent, ngrid)\n    # convention: x is fastest dim, z is slowest dim\n    z, y, x = np.meshgrid(w, w, w, indexing=\"ij\")\n    grid = np.stack([x, y, z], -1)\n    return grid.reshape(-1, 3)\n\n\ndef base_shift_grid(extent: int, ngrid: int) -> np.ndarray:\n    return grid_3d(0, extent, ngrid)\n\n\n# Neighbor Finding\n\n\ndef get_1d_neighbor(mini, curr_res, extent, ngrid):\n    Npix = ngrid * 2 ** (curr_res + 1)\n    dt = 2 * extent / Npix\n    ind = np.array([2 * mini, 2 * mini + 1], dtype=np.float32)\n    return dt * ind + dt / 2 - extent, ind\n\n\ndef get_base_id(id_, ngrid):\n    xi = id_ % ngrid\n    yi = id_ % ngrid**2 // ngrid\n    zi = id_ // ngrid**2\n    return xi, yi, zi\n\n\ndef get_neighbor(xi, yi, zi, curr_res, extent, ngrid):\n    \"\"\"\n    Return the 4 nearest neighbors at the next resolution level\n    \"\"\"\n    x_next, xii = get_1d_neighbor(xi, curr_res, extent, ngrid)\n    y_next, yii = get_1d_neighbor(yi, curr_res, extent, ngrid)\n    z_next, zii = get_1d_neighbor(zi, curr_res, extent, ngrid)\n    z, y, x = np.meshgrid(z_next, y_next, x_next, indexing=\"ij\")\n    t_next = np.stack((x, y, z), -1).reshape(-1, 3)\n    zi, yi, xi = np.meshgrid(zii, yii, xii, indexing=\"ij\")\n    id_next = np.stack((xi, yi, zi), -1).reshape(-1, 3)\n    return t_next, id_next.astype(int)\n"
  },
  {
    "path": "cryodrgn/so3_grid.py",
    "content": "\"\"\"\nImplementation of Yershova et al. \"Generating uniform incremental\ngrids on SO(3) using the Hopf fribration\"\n\"\"\"\n\nimport json\nimport os\nimport numpy as np\nimport torch\n\n\ndef grid_s1(resol):\n    Npix = 6 * 2**resol\n    dt = 2 * np.pi / Npix\n    grid = np.arange(Npix) * dt + dt / 2\n    return grid\n\n\ndef grid_s2(resol):\n    Nside = 2**resol\n    Npix = 12 * Nside * Nside\n    theta, phi = pix2ang(Nside, np.arange(Npix), nest=True)\n    return theta, phi\n\n\ndef hopf_to_quat(theta, phi, psi):\n    \"\"\"\n    Hopf coordinates to quaternions\n    theta: [0,pi)\n    phi: [0, 2pi)\n    psi: [0, 2pi)\n    \"\"\"\n    ct = np.cos(theta / 2)\n    st = np.sin(theta / 2)\n    quat = np.array(\n        [\n            ct * np.cos(psi / 2),\n            ct * np.sin(psi / 2),\n            st * np.cos(phi + psi / 2),\n            st * np.sin(phi + psi / 2),\n        ]\n    )\n\n    return quat.T.astype(np.float32)\n\n\ndef hopf_to_quat_tensor(theta, phi, psi):\n    \"\"\"\n    Hopf coordinates to quaternions\n    theta: [nq, 16] (np.array), [0,pi)\n    phi: [nq, 16] (np.array), [0,2pi)\n    psi: [nq, 16] (np.array), [0,2pi)\n\n    output: [nq, 16, 4]\n    \"\"\"\n    ct = np.cos(theta / 2)\n    st = np.sin(theta / 2)\n    quat = np.concatenate(\n        [\n            (ct * np.cos(psi / 2))[..., None],\n            (ct * np.sin(psi / 2))[..., None],\n            (st * np.cos(phi + psi / 2))[..., None],\n            (st * np.sin(phi + psi / 2))[..., None],\n        ],\n        -1,\n    )\n\n    return quat.astype(np.float32)\n\n\ndef grid_SO3(resol):\n    theta, phi = grid_s2(resol)\n    psi = grid_s1(resol)\n    quat = hopf_to_quat(\n        np.repeat(theta, len(psi)),  # repeats each element by len(psi)\n        np.repeat(phi, len(psi)),  # repeats each element by len(psi)\n        np.tile(psi, len(theta)),\n    )  # tiles the array len(theta) times\n    return quat  # hmm convert to rot matrix?\n\n\ndef s2_grid_SO3(resol):\n    theta, phi = grid_s2(resol)\n    quat = hopf_to_quat(theta, phi, np.zeros((len(phi),)))\n    return quat\n\n\n# Neighbor finding\n\n\ndef get_s1_neighbor(mini, curr_res):\n    \"\"\"\n    Return the 2 nearest neighbors on S1 at the next resolution level\n    \"\"\"\n    Npix = 6 * 2 ** (curr_res + 1)\n    dt = 2 * np.pi / Npix\n    # return np.array([2*mini, 2*mini+1])*dt + dt/2\n    # the fiber bundle grid on SO3 is weird\n    # the next resolution level's nearest neighbors in SO3 are not\n    # necessarily the nearest neighbor grid points in S1\n    # include the 13 neighbors for now... eventually learn/memoize the mapping\n    ind = np.arange(2 * mini - 1, 2 * mini + 3)\n    if ind[0] < 0:\n        ind[0] += Npix\n    return ind * dt + dt / 2, ind\n\n\ndef get_s1_neighbor_tensor(mini, curr_res):\n    \"\"\"\n    Return the 2 nearest neighbors on S1 at the next resolution level\n\n    mini: [nq]\n\n    output: [nq, 4] (np.array), [nq, 4] (np.array)\n    \"\"\"\n    n_pix = 6 * 2 ** (curr_res + 1)\n    dt = 2 * np.pi / n_pix\n    # return np.array([2*mini, 2*mini+1])*dt + dt/2\n    # the fiber bundle grid on SO3 is weird\n    # the next resolution level's nearest neighbors in SO3 are not\n    # necessarily the nearest neighbor grid points in S1\n    # include the 13 neighbors for now... eventually learn/memoize the mapping\n    ind = np.repeat(2 * mini[..., None] - 1, 4, axis=-1) + np.arange(4)\n    ind[ind < 0] += n_pix\n    return ind * dt + dt / 2, ind\n\n\ndef get_s2_neighbor(mini, cur_res):\n    \"\"\"\n    Return the 4 nearest neighbors on S2 at the next resolution level\n    \"\"\"\n    Nside = 2 ** (cur_res + 1)\n    ind = np.arange(4) + 4 * mini\n    return pix2ang(Nside, ind, nest=True), ind\n\n\ndef get_s2_neighbor_tensor(mini, cur_res):\n    \"\"\"\n    Return the 4 nearest neighbors on S2 at the next resolution level\n\n    mini: [nq]\n\n    output: [2, nq, 4] (np.array), [nq, 4] (np.array)\n    \"\"\"\n    n_side = 2 ** (cur_res + 1)\n    ind = np.arange(4) + 4 * mini[..., None]\n    return pix2ang_tensor(n_side, ind, nest=True), ind\n\n\ndef get_base_ind(ind, base):\n    \"\"\"\n    Return the corresponding S2 and S1 grid index for an index on the base SO3 grid\n    \"\"\"\n    Np = 6 * 2**base\n    psii = ind % Np\n    thetai = ind // Np\n    return np.stack((thetai, psii), axis=1)\n\n\ndef get_neighbor(quat, s2i, s1i, cur_res):\n    \"\"\"\n    Return the 8 nearest neighbors on SO3 at the next resolution level\n    \"\"\"\n    (theta, phi), s2_nexti = get_s2_neighbor(s2i, cur_res)\n    psi, s1_nexti = get_s1_neighbor(s1i, cur_res)\n    quat_n = hopf_to_quat(\n        np.repeat(theta, len(psi)), np.repeat(phi, len(psi)), np.tile(psi, len(theta))\n    )\n    ind = np.array([np.repeat(s2_nexti, len(psi)), np.tile(s1_nexti, len(theta))])\n    ind = ind.T\n    # find the 8 nearest neighbors of 16 possible points\n    # need to check distance from both +q and -q\n    dists = np.minimum(\n        np.sum((quat_n - quat) ** 2, axis=1), np.sum((quat_n + quat) ** 2, axis=1)\n    )\n    ii = np.argsort(dists)[:8]\n    return quat_n[ii], ind[ii]\n\n\ndef get_neighbor_tensor(quat, q_ind, cur_res, device):\n    \"\"\"\n    quat: [nq, 4]\n    q_ind: [nq, 2], np.array\n    cur_res: int\n\n    output: [nq, 8, 4], [nq, 8, 2] (np.array)\n    \"\"\"\n    nq = quat.shape[0]\n\n    (theta, phi), s2_next = get_s2_neighbor_tensor(q_ind[..., 0], cur_res)\n    psi, s1_next = get_s1_neighbor_tensor(q_ind[..., 1], cur_res)\n    quat_n = hopf_to_quat_tensor(\n        np.repeat(theta[..., None], psi.shape[-1], axis=-1).reshape(nq, -1),\n        np.repeat(phi[..., None], psi.shape[-1], axis=-1).reshape(nq, -1),\n        np.repeat(psi[:, None], theta.shape[-1], axis=-2).reshape(nq, -1),\n    )  # nq, 16, 4\n    ind = np.concatenate(\n        [\n            np.repeat(s2_next[..., None], psi.shape[-1], axis=-1).reshape(nq, -1)[\n                ..., None\n            ],\n            np.repeat(s1_next[:, None], theta.shape[-1], axis=-2).reshape(nq, -1)[\n                ..., None\n            ],\n        ],\n        -1,\n    )  # nq, 16, 2\n\n    # find the 8 nearest neighbors of 16 possible points\n    # need to check distance from both +q and -q\n    quat_n = torch.tensor(quat_n).to(device)\n    dists = torch.minimum(\n        torch.sum((quat_n - quat[:, None]) ** 2, dim=-1),\n        torch.sum((quat_n + quat[:, None]) ** 2, dim=-1),\n    )  # nq, 16\n    ii = torch.argsort(dists, dim=-1)[:, :8].cpu()\n    quat_out = quat_n[torch.arange(nq)[..., None], ii]\n    ind_out = ind[torch.arange(nq)[..., None], ii]\n    return quat_out, ind_out\n\n\ntry:\n    with open(f\"{os.path.dirname(__file__)}/healpy_grid.json\") as hf:\n        _GRIDS = {int(k): np.array(v).T for k, v in json.load(hf).items()}\nexcept IOError:\n    print(\n        \"WARNING: Couldn't load cached healpy grid; will fall back to importing healpy\"\n    )\n    _GRIDS = None\n\n\ndef pix2ang_tensor(n_side, i_pix, nest=False, lonlat=False):\n    \"\"\"\n    i_pix: [nq, 4]\n\n    output: [2, nq, 4] (np.array)\n    \"\"\"\n    assert _GRIDS is not None and n_side in _GRIDS and nest and not lonlat\n    # _GRIDS[n_side]: [x, 2]\n    nq = i_pix.shape[0]\n    return np.einsum(\"ijk->kij\", _GRIDS[n_side][i_pix.reshape(-1)].reshape(nq, 4, 2))\n\n\ndef pix2ang(Nside, ipix, nest=False, lonlat=False):\n    if _GRIDS is not None and Nside in _GRIDS and nest and not lonlat:\n        return _GRIDS[Nside][ipix].T\n    else:\n        try:\n            import healpy\n        except ImportError:\n            raise RuntimeError(\n                \"You need to `pip install healpy` to run with non-standard grid sizes.\"\n            )\n        return healpy.pix2ang(Nside, ipix, nest=nest, lonlat=lonlat)\n"
  },
  {
    "path": "cryodrgn/source.py",
    "content": "\"\"\"Classes for reading and using particle image data from various file formats.\n\nThis module contains the class hierarchy used by cryoDRGN for loading image stacks.\nThese stacks can be saved to file in a variety of formats such as\n.mrcs, .star, and .txt, each of which is handled by its own class.\n\nThe base class of the hierarchy, `ImageSource`, contains the `.from_file()` method,\nwhich accepts a path to a .star/.mrcs/.txt/.cs file, detects the file format, and\ninstantiates the appropriate child class.\nAn `images` method is used at runtime to retrieve 3D Tensors for image data\nat specified indices. Chunked access is possible using the `chunks()` method.\n\nSee also\n--------\n`cryodrgn.dataset.ImageDataset` — Using `ImageSource` data in torch.data workflows\n`cryodrgn.mrcfile`, `cryodrgn.starfile` — Utilities for specific file formats\n\nExample usage\n-------------\n> from cryodrgn.source import ImageSource\n> # load testing image dataset found in this repository; .mrcs is detected automatically\n> src = ImageSource.from_file(\"tests/data/hand.mrcs\", lazy=True)\n\n> # get a 10x64x64 torch Tensor with the images at indices 10...19\n> im = src.images(range(10, 20))\n\n> # iterate through all images in the dataset, twenty images at a time\n> # this is useful for avoiding memory issues when loading large datasets\n> for indices, chunk in src.chunks(chunksize=20):\n>    assert chunk.shape == (20, 64, 64)\n\n\"\"\"\nimport os.path\nfrom collections.abc import Iterable\nfrom concurrent import futures\nimport numpy as np\nimport pandas as pd\nfrom typing import List, Iterator, Optional, Union, Callable\nimport logging\nimport torch\nfrom cryodrgn.mrcfile import MRCHeader, write_mrc, fix_mrc_header\nfrom cryodrgn.starfile import parse_star, Starfile\n\nlogger = logging.getLogger(__name__)\n\n\nclass ImageSource:\n    \"\"\"A class that returns the 3D image data in a .mrcs/.txt/.star file stack.\n\n    `images(<indices>)` method is used to read in images as torch Tensors.\n    <indices> can be omitted to get all images at once;\n    it can also be a scalar, a slice, a numpy array, or an iterable of indices\n    where we want to query the data.\n    Only square images are supported, of side length D pixels.\n    The dimensions of the returned Tensor is (<n_images>, D, D).\n\n    The underlying file can be loaded using the `from_file` method in lazy (default)\n    mode, which is quick, but defers the actual reading of file(s) until\n    images(<indices>) is called.\n    In non-lazy mode, the file(s) are read immediately.\n\n    The `images()` call always returns a copy of the data,\n    whether the `ImageSource` is lazy or not.\n\n    Arguments\n    ---------\n    D           Side length (pixels) of the square images in this stack.\n    n           Total number of images in this stack.\n    filenames   The file(s) containing the images in this stack.\n    lazy        Whether to load the images in this stack immediately or on demand.\n    indices     Filter the images using these indices.\n\n    Attributes\n    ----------\n    orig_n (int): Total number of images originally in this stack.\n    n (int): The number of images in this stack after `indices` was applied.\n    shape (tuple): The shape of the underlying image data tensor - `(n, D, D)`.\n    data (np.array): The image stack data loaded as a matrix.\n                     Will be `None` if using lazy loading mode.\n    \"\"\"\n\n    def __init__(\n        self,\n        D: int,\n        n: int,\n        filenames: Union[List[str], str, None] = None,\n        max_threads: int = 1,\n        dtype: str = \"float32\",\n        lazy: bool = True,\n        indices: Optional[np.ndarray] = None,\n    ):\n        self.orig_n = n\n        self.D = D\n\n        # If indices is provided, it overrides self.n (but not self.orig_n)\n        self.indices = np.arange(n) if indices is None else indices\n        self.n = len(self.indices)\n        self.shape = self.n, self.D, self.D\n\n        # Some client calls need to access the original filename(s) associated with a\n        # source; these are traditionally available as the 'fname' attribute of the\n        # LazyImage class, hence only used by calling code when lazy=True\n        if filenames is None:\n            filenames = [\"\" for _ in range(self.n)]\n        elif isinstance(filenames, str):\n            filenames = [filenames for _ in range(self.n)]\n        else:\n            if len(filenames) != self.n:\n                raise ValueError(f\"`{len(filenames)=}` != `{n=}`\")\n            filenames = list(filenames)\n\n        self.filenames = np.array(filenames)\n        self.max_threads = max_threads\n        self.dtype = dtype\n\n        if lazy:\n            self.data = None\n        else:\n            assert D is not None\n            array = self._images(self.indices)\n            if array.ndim == 2:\n                array = array[np.newaxis, ...]\n\n            nz, ny, nx = array.shape\n            assert ny == nx, \"Only square arrays supported\"\n            self.data = array\n\n    @staticmethod\n    def from_file(\n        filepath: str,\n        lazy: bool = True,\n        indices: Optional[np.ndarray] = None,\n        datadir: Optional[str] = None,\n        max_threads: int = 1,\n    ):\n        \"\"\"Utility for creating an `ImageSource` object from any given file type.\n\n        This method instantiates the appropriate child class of the `ImageSource` class\n        according to the extension of the given file pointing to a stack of particle\n        images.\n\n        Arguments\n        ---------\n        filepath:   A path to a stack of particle images.\n        lazy:       Whether to load the images in this stack immediately or on demand.\n        indices:    Filter the images using these indices.\n        datadir:    Path prefix to particle stack files if loading relative stack\n                    paths from a .star or .cs file.\n        max_threads:    Maximum number of CPU cores to use for data loading.\n\n        \"\"\"\n        ext = os.path.splitext(filepath)[-1][1:]\n        if ext == \"star\":\n            return StarfileSource(\n                filepath,\n                lazy=lazy,\n                datadir=datadir,\n                indices=indices,\n                max_threads=max_threads,\n            )\n        elif ext in (\"mrc\", \"mrcs\"):\n            return MRCFileSource(filepath, lazy=lazy, indices=indices)\n        elif ext == \"txt\":\n            return TxtFileSource(\n                filepath,\n                lazy=lazy,\n                indices=indices,\n                max_threads=max_threads,\n            )\n        elif ext == \"cs\":\n            return CsSource(\n                filepath,\n                lazy=lazy,\n                datadir=datadir,\n                indices=indices,\n                max_threads=max_threads,\n            )\n        else:\n            raise ValueError(\n                f\"Unrecognized ImageSource file extension `{ext}` not in .star, \"\n                \".mrc/.mrcs, .txt, or .cs!\"\n            )\n\n    def __len__(self) -> int:\n        return self.n\n\n    @property\n    def lazy(self) -> bool:\n        \"\"\"Whether the images were loaded lazily or directly as a numpy array.\"\"\"\n        return self.data is None\n\n    def __getitem__(self, item) -> torch.Tensor:\n        return self.images(item)\n\n    def __eq__(self, other):\n        return np.allclose(self.images(), other.images())\n\n    def _convert_to_ndarray(\n        self, indices: Optional[Union[np.ndarray, int, slice, Iterable]] = None\n    ) -> np.ndarray:\n        if isinstance(indices, np.ndarray):\n            pass\n        elif indices is None:\n            indices = np.arange(self.n)\n        elif np.isscalar(indices):\n            indices = np.array([indices])\n        elif isinstance(indices, Iterable):\n            indices = np.array(np.fromiter(indices, int))\n        elif isinstance(indices, slice):\n            start, stop, step = indices.start, indices.stop, indices.step\n            start = start or 0\n            stop = min(stop, self.n) if stop is not None else self.n\n            step = step or 1\n            assert (\n                start >= 0 and stop >= 0 and step >= 0\n            ), \"Only positive start/stop/step supported\"\n            indices = np.arange(start, stop, step)\n        else:\n            raise TypeError(f\"Unsupported type `{type(indices)}` for indices\")\n\n        assert isinstance(indices, np.ndarray)\n        if np.any(indices >= self.n):\n            raise ValueError(f\"indices should be < {self.n}\")\n\n        return indices\n\n    def images(\n        self,\n        indices: Optional[Union[np.ndarray, int, slice, Iterable]] = None,\n        require_contiguous: bool = False,\n        as_numpy: bool = False,\n    ) -> Union[np.ndarray, torch.Tensor]:\n        \"\"\"Retrieve the image data contained in this stack, or a subset thereof.\n\n        Arguments\n        ---------\n        indices:     The subset of images we want to return.\n        require_contiguous:\n            Whether the method should throw an error if image retrieval will entail\n            non-contiguous disk access. Callers can employ this if they insist on\n            efficient loading and choose to throw an error instead of falling back\n            on inefficient slower loading.\n        as_numpy:    Cast image data to a numpy array (instead of PyTorch tensor).\n\n        Returns\n        -------\n        images: Image data at specified indices.\n\n        \"\"\"\n        indices = self._convert_to_ndarray(indices)\n\n        if self.lazy:\n            # Convert incoming caller indices to indices that this ImageSource will use\n            indices = np.array(self.indices[indices])\n            images = self._images(indices, require_contiguous=require_contiguous)\n        else:\n            images = self.data[indices, ...]  # cached data when not using lazy mode\n\n        assert images.dtype == self.dtype, (\n            f\"Class `{self.__class__.__name__}` has implemented an `_images` method \"\n            f\"that does not return arrays of numpy dtype `{self.dtype}` !\"\n        )\n        if not as_numpy:\n            images = torch.from_numpy(images)\n\n        return images\n\n    def _images(\n        self, indices: np.ndarray, require_contiguous: bool = False\n    ) -> np.ndarray:\n        \"\"\"Retrieve images at specified indices from this stack's files.\"\"\"\n        raise NotImplementedError(\"Subclasses of `ImageSource` must implement this!\")\n\n    def chunks(\n        self,\n        chunksize: int = 1000,\n        indices: Optional[np.ndarray] = None,\n    ) -> Iterable[tuple[np.ndarray, torch.Tensor]]:\n        \"\"\"A generator that returns images in chunks of size `chunksize`.\n\n        Returns:\n            A 2-tuple of (<indices>, <torch.Tensor>).\n\n        \"\"\"\n        use_indices = np.arange(self.n) if indices is None else np.array(indices)\n        for i in range(0, len(use_indices), chunksize):\n            indx = use_indices[np.arange(i, min(len(use_indices), i + chunksize))]\n\n            yield indx, self.images(indx)\n\n    @property\n    def apix(self) -> Union[None, float, np.ndarray]:\n        \"\"\"The angstroms per pixels for the images in this source.\"\"\"\n        return None\n\n    def write_mrc(\n        self,\n        output_file: str,\n        header: Optional[MRCHeader] = None,\n        indices: Optional[np.ndarray] = None,\n        transform_fn: Optional[Callable] = None,\n        chunksize: Optional[int] = None,\n    ) -> None:\n        \"\"\"Save this source's data to a .mrc file, using chunking if necessary.\"\"\"\n        if header is None and hasattr(self, \"header\"):\n            header = self.header\n        if indices is None:\n            indices = np.arange(self.n)\n\n        if chunksize is None:\n            header_args = {\"Apix\": self.apix or 1.0} if header is None else dict()\n            write_mrc(\n                output_file,\n                self.images(indices),\n                header=header,\n                transform_fn=transform_fn,\n                **header_args,\n            )\n\n        else:\n            if header is None:\n                header = MRCHeader.make_default_header(\n                    nz=len(indices),\n                    ny=self.D,\n                    nx=self.D,\n                    dtype=self.dtype,\n                    is_vol=False,\n                    Apix=self.apix if self.apix is not None else 1.0,\n                )\n            else:\n                header = fix_mrc_header(header=header)\n\n            new_dtype = np.dtype(header.dtype).newbyteorder(header.ENDIANNESS)  # type: ignore\n            with open(output_file, \"wb\") as f:\n                header.write(f)\n\n                for i, (indx, chunk) in enumerate(self.chunks(chunksize, indices)):\n                    logger.debug(f\"Processing chunk {i}\")\n\n                    if transform_fn is not None:\n                        chunk = transform_fn(chunk, indx)\n                    if isinstance(chunk, torch.Tensor):\n                        chunk = np.array(chunk.cpu()).astype(new_dtype)\n\n                    f.write(chunk.tobytes())\n\n    def get_default_mrc_header(self) -> MRCHeader:\n        return MRCHeader.make_default_header(data=self.images().numpy(), is_vol=False)\n\n\nclass MRCFileSource(ImageSource):\n    \"\"\"An image stack saved as a single .mrc/.mrcs file.\"\"\"\n\n    def __init__(\n        self, filepath: str, lazy: bool = True, indices: Optional[np.ndarray] = None\n    ):\n        self.header = MRCHeader.parse(filepath)\n        self.mrcfile_path = filepath\n        self.dtype = self.header.dtype\n        self.start = 1024 + self.header.fields[\"next\"]  # start of image data\n        orig_n, self.ny, self.nx = (\n            self.header.fields[\"nz\"],\n            self.header.fields[\"ny\"],\n            self.header.fields[\"nx\"],\n        )\n        assert self.ny == self.nx, \"Only square images supported\"\n        self.size = self.ny * self.nx\n        self.stride = self.dtype().itemsize * self.size\n\n        # Adjust the header for the index filter we are applying\n        if indices is not None:\n            self.header.fields[\"nz\"] = len(indices)\n\n        super().__init__(\n            D=self.ny,\n            n=orig_n,\n            filenames=filepath,\n            max_threads=1,\n            dtype=self.dtype,\n            lazy=lazy,\n            indices=indices,\n        )\n\n    def _images(\n        self,\n        indices: np.ndarray,\n        data: Optional[np.ndarray] = None,\n        tgt_indices: Optional[np.ndarray] = None,\n        require_contiguous: bool = False,\n    ) -> np.ndarray:\n        if data is None:\n            data = np.zeros((len(indices), self.D, self.D), dtype=self.dtype)\n            if tgt_indices is not None:\n                raise ValueError(\n                    \"Target indices can only be specified when passing \"\n                    \"in a pre-allocated array using `data`!\"\n                )\n            tgt_indices = np.arange(len(indices))\n        else:\n            if tgt_indices is not None:\n                if len(tgt_indices) != len(indices):\n                    raise ValueError(\n                        f\"`indices` ({len(indices)}) and `tgt_indices` \"\n                        f\"({len(tgt_indices)}) length mismatch!\"\n                    )\n            else:\n                tgt_indices = np.arange(len(indices))\n\n        assert isinstance(tgt_indices, np.ndarray)\n        is_contiguous = np.all(indices == indices[0] + np.arange(len(indices)))\n        if require_contiguous and not is_contiguous:\n            raise ValueError(\"MRC indices are not contiguous!\")\n\n        with open(self.mrcfile_path) as f:\n            if is_contiguous:\n                f.seek(self.start)\n                offset = indices[0] * self.stride\n                # 'offset' in the call below is w.r.t the current position of f\n                _data = np.fromfile(\n                    f, dtype=self.dtype, count=self.size * len(indices), offset=offset\n                ).reshape(-1, self.ny, self.nx)\n                data[tgt_indices, ...] = _data\n\n            else:\n                for index, tgt_index in zip(indices, tgt_indices):\n                    f.seek(self.start)\n                    offset = index * self.stride\n                    # 'offset' in the call below is w.r.t the current position of f\n                    _data = np.fromfile(\n                        f, dtype=self.dtype, count=self.size, offset=offset\n                    ).reshape(self.ny, self.nx)\n                    data[tgt_index, ...] = _data\n\n        return data\n\n    def write(\n        self,\n        output_file: str,\n        header: Optional[MRCHeader] = None,\n        transform_fn: Optional[Callable] = None,\n        chunksize: Optional[int] = None,\n    ):\n        self.write_mrc(output_file, header, transform_fn, chunksize)\n\n    @property\n    def apix(self) -> float:\n        return self.header.apix\n\n\nclass _MRCDataFrameSource(ImageSource):\n    \"\"\"Base class for image stacks saved across a collection of .mrc/.mrcs files.\n\n    These stacks use a single file as a reference to a collection of .mrc/.mrcs files\n    storing the actual data. Examples include .star, .cs, and .txt files.\n\n    Attributes\n    ----------\n    df (pd.DataFrame):  The table listing the constituent parts of this stack.\n    datadir (str):  Optional path used by .cs and .star files to prepend to file names.\n    _sources (dict[str, MRCFileSource])\n        Index of the .mrc/.mrcs files in this collection; keys are the file paths\n        and values are the data in each loaded lazily.\n    \"\"\"\n\n    def __init__(\n        self,\n        df: pd.DataFrame,\n        datadir: Optional[str] = None,\n        lazy: bool = True,\n        indices: Optional[np.ndarray] = None,\n        max_threads: int = 1,\n    ) -> None:\n        assert \"__mrc_index\" in df.columns\n        assert \"__mrc_filename\" in df.columns\n        self.df = df\n        self.datadir = datadir\n        self.df[\"__mrc_filepath\"] = self.df[\"__mrc_filename\"].apply(self.parse_filename)\n\n        self._sources = {\n            filepath: MRCFileSource(filepath) if os.path.exists(filepath) else None\n            for filepath in self.df[\"__mrc_filepath\"].unique()\n        }\n\n        # Peek into the first mrc file to get image size\n        D = None\n        for filepath, src in self._sources.items():\n            if isinstance(src, MRCFileSource):\n                D = src.D\n                break\n\n        super().__init__(\n            D=D,\n            n=len(self.df),\n            max_threads=max_threads,\n            lazy=lazy,\n            indices=indices,\n        )\n\n    def _images(\n        self, indices: np.ndarray, require_contiguous: bool = False\n    ) -> np.ndarray:\n        def load_single_mrcs(filepath, df):\n            src = self._sources[filepath]\n\n            # `df.index` indicates the positions where the data needs to be inserted\n            # and returned for use by caller\n            return df.index, src._images(\n                df[\"__mrc_index\"].to_numpy(), require_contiguous=require_contiguous\n            )\n\n        data = np.zeros((len(indices), self.D, self.D), dtype=self.dtype)\n\n        # Create a DataFrame corresponding to the indices we're interested in\n        batch_df = self.df.iloc[indices].reset_index(drop=True)\n        groups = batch_df.groupby(\"__mrc_filepath\")\n        max_threads = min(self.max_threads, len(groups))\n        with futures.ThreadPoolExecutor(max_threads) as executor:\n            to_do = []\n            for filepath, _df in groups:\n                future = executor.submit(load_single_mrcs, filepath, _df)\n                to_do.append(future)\n\n            for future in futures.as_completed(to_do):\n                data_indices, _data = future.result()\n                for idx, d in enumerate(data_indices):\n                    data[d] = _data[idx, :, :] if _data.ndim == 3 else _data\n\n        return data\n\n    @property\n    def sources(self) -> Iterator[tuple[str, MRCFileSource]]:\n        return iter(self._sources.items())\n\n    def parse_filename(self, filename: str) -> str:\n        \"\"\"Get the complete path to an image stack using `self.datadir` if necessary.\n\n        This function is used for operations such as getting the `__mrc_filepath` field\n        from `__mrc_filename`. We first try appending the stack's full file path to the\n        datadir; if that path does not yield an extant file we try again by appending\n        just the stack's file name to the datadir before throwing an error. This second\n        approach is for cases where the image stack path contains a directory structure\n        leftover from processing.\n\n        \"\"\"\n        newname = (\n            os.path.abspath(filename) if os.path.isabs(filename) else str(filename)\n        )\n        if self.datadir is not None:\n            if os.path.exists(newname):\n                pass\n            elif os.path.exists(os.path.join(self.datadir, newname)):\n                newname = os.path.join(self.datadir, newname)\n            elif os.path.exists(os.path.join(self.datadir, os.path.basename(newname))):\n                newname = os.path.join(self.datadir, os.path.basename(newname))\n            else:\n                raise ValueError(\n                    f\"Cannot find file `{newname}` under `{self.datadir=}`!\"\n                )\n\n        return newname\n\n\nclass CsSource(_MRCDataFrameSource):\n    \"\"\"Image stacks created using the cryoSPARC format, saved to a .cs file.\"\"\"\n\n    def __init__(\n        self,\n        filepath: str,\n        datadir: str = \"\",\n        lazy: bool = True,\n        indices: Optional[np.ndarray] = None,\n        max_threads: int = 1,\n    ):\n        csdata = np.load(filepath)\n        blob_indices = csdata[\"blob/idx\"]\n        blob_paths = csdata[\"blob/path\"].astype(str).tolist()\n        assert len(blob_paths) == len(blob_indices)\n\n        # If --datadir is not given, we assume that image stacks are in the\n        # same location as this .cs file\n        if not datadir:\n            datadir = os.path.dirname(filepath)\n\n        # Remove leading \">\" from paths, if present\n        blob_paths = [p[1:] if p.startswith(\">\") else p for p in blob_paths]\n        df = pd.DataFrame({\"__mrc_index\": blob_indices, \"__mrc_filename\": blob_paths})\n\n        super().__init__(\n            df=df, datadir=datadir, lazy=lazy, indices=indices, max_threads=max_threads\n        )\n\n\nclass TxtFileSource(_MRCDataFrameSource):\n    \"\"\"Image stacks indexed using a .txt file listing a .mrcs stack on each line.\n\n    Note that .txt files differ from .cs and .star files in that the filenames contained\n    therein are always assumed to be stated relative to the directory\n    the .txt file is in; thus we don't need a --datadir.\n    \"\"\"\n\n    def __init__(\n        self,\n        filepath: str,\n        lazy: bool = True,\n        indices: Optional[np.ndarray] = None,\n        max_threads: int = 1,\n    ):\n        _paths = []\n        filepath_dir = os.path.dirname(filepath)\n        for line in open(filepath).readlines():\n            path = line.strip()\n            if not os.path.isabs(path):\n                _paths.append(os.path.join(filepath_dir, path))\n            else:\n                _paths.append(path)\n\n        _source_lengths = [MRCHeader.parse(path).N for path in _paths]\n        mrc_filename, mrc_index = [], []\n        for path, length in zip(_paths, _source_lengths):\n            mrc_filename.extend([path] * length)\n            mrc_index.append(np.arange(length))\n\n        mrc_index = np.concatenate(mrc_index)\n        df = pd.DataFrame({\"__mrc_filename\": mrc_filename, \"__mrc_index\": mrc_index})\n\n        super().__init__(df=df, lazy=lazy, indices=indices, max_threads=max_threads)\n\n    def write(self, output_file: str):\n        \"\"\"Save the list of stacks referenced in this source as its .txt version.\"\"\"\n        with open(output_file, \"w\") as f:\n            f.write(\"\\n\".join(self.df[\"__mrc_filename\"].unique()))\n\n\nclass StarfileSource(_MRCDataFrameSource, Starfile):\n    \"\"\"Image stacks indexed using a .star file in RELION3.0 or RELION3.1 format.\n\n    In RELION3.1 format, these files will have an optics table that lists parameters\n    for images grouped by optics parameters.\n    See `Starfile.optics_values()` for how these optics values, such as A/px and\n    resolution, are retrieved on an image-wise basis.\n\n    Attributes\n    ----------\n    df (pd.DataFrame):  The primary data table in the .star file.\n    data_optics (pd.Dataframe): `None` if RELION3.1\n    \"\"\"\n\n    def __init__(\n        self,\n        filename: str,\n        datadir: Optional[str] = None,\n        lazy: bool = True,\n        indices: Optional[np.ndarray] = None,\n        max_threads: int = 1,\n    ) -> None:\n        sdata, data_optics = parse_star(filename)\n        Starfile.__init__(self, data=sdata, data_optics=data_optics)\n        self.df = None\n\n        # If --datadir is not given, we assume that image stacks are in the\n        # same location as this .star file\n        if not datadir:\n            datadir = os.path.dirname(filename)\n\n        sdata[[\"__mrc_index\", \"__mrc_filename\"]] = sdata[\"_rlnImageName\"].str.split(\n            \"@\", n=1, expand=True\n        )\n        sdata[\"__mrc_index\"] = pd.to_numeric(sdata[\"__mrc_index\"]) - 1\n\n        _MRCDataFrameSource.__init__(\n            self,\n            df=sdata,\n            datadir=os.path.abspath(datadir) if datadir else None,\n            lazy=lazy,\n            indices=indices,\n            max_threads=max_threads,\n        )\n"
  },
  {
    "path": "cryodrgn/starfile.py",
    "content": "\"\"\"Utilities for reading/loading data from .star files.\n\nExample usage\n-------------\n# Read in the tables of a .star file and look at the first row of each\n> from cryodrgn.starfile import parse_star, write_star\n> stardata, optics_data = parse_star(\"output_directory/particles.star\")\n> print(stardata.df.iloc[0])\n> if optics_data is not None:\n>     print(optics_data.df.iloc[0])\n\n# The `Starfile` class is useful for easier access to optics values\n> from cryodrgn.starfile import Starfile\n> starfile = Starfile(\"output_directory/particles.star\")\n\n# These will always be 1D arrays of length same as number of main data table entries\n> starfile.apix, starfile.resolution\n# Can also access any data fields present in either table\n> D = starfile.get_optics_values(\"_rlnImageSize\")\n> aberr = starfile.get_optics_values(\"_rlnSphericalAberration\")\n\n\"\"\"\nimport numpy as np\nimport pandas as pd\nfrom datetime import datetime as dt\nfrom typing import Tuple, Union, Optional, TextIO, Iterable\nfrom typing_extensions import Self\n\n\ndef parse_star(starfile: str) -> Tuple[pd.DataFrame, pd.DataFrame]:\n    \"\"\"Read the data table in a .star file, and the data optics table if present.\"\"\"\n    if not starfile.endswith(\".star\"):\n        raise ValueError(f\"{starfile} is not a .star file!\")\n\n    comments = list()\n    blocks = dict()\n    cur_block = None\n    with open(starfile, \"r\") as f:\n        while line := f.readline():\n            line = line.strip()\n\n            # Here we read in every data table found in the file, and figure out which\n            # table is the main one later on (optics table is always `data_optics`)\n            if line.startswith(\"data_\"):\n                if line in blocks:\n                    raise ValueError(f\"Multiple `{line}` blocks detected!\")\n\n                cur_block = str(line)\n                blocks[cur_block] = {\"headers\": list(), \"body\": list()}\n\n            # File level comments come before the first `data_` field\n            elif cur_block is None:\n                comments.append(line)\n\n            # Underscores indicate field names for the subsequent data table values\n            elif line.startswith(\"_\"):\n                blocks[cur_block][\"headers\"].append(line.split()[0])\n\n            # Read in data table; ignore everything else\n            elif len(line):\n                if not line.startswith(\"#\") and not line.startswith(\"loop_\"):\n                    vals = line.split()\n                    if len(vals):\n                        blocks[cur_block][\"body\"].append(vals)\n\n    blocks = {lbl: block for lbl, block in blocks.items() if block[\"body\"]}\n    for block in blocks:\n        blocks[block][\"body\"] = np.array(blocks[block][\"body\"])\n        assert blocks[block][\"body\"].ndim == 2, (\n            f\"Error in parsing. Uneven # columns detected in parsing\"\n            f\" {set([len(x) for x in blocks[block]['body']])}.\"\n        )\n        assert blocks[block][\"body\"].shape[1] == len(blocks[block][\"headers\"]), (\n            f\"Error in parsing. Number of columns {blocks[block]['body'].shape[1]} \"\n            f\"!= number of headers {blocks[block]['headers']}\"\n        )\n        blocks[block] = pd.DataFrame(\n            data=blocks[block][\"body\"], columns=blocks[block][\"headers\"]\n        )\n\n    data_block = None\n    for block_lbl, block_vals in blocks.items():\n        if block_lbl.startswith(\"data_\") and block_lbl != \"data_optics\":\n            if data_block is None or block_vals.shape[0] > data_block.shape[0]:\n                data_block = block_vals.copy()\n\n    if data_block is None:\n        raise ValueError(f\"Starfile `{starfile}` does not contain a data block!\")\n\n    return data_block, blocks[\"data_optics\"] if \"data_optics\" in blocks else None\n\n\ndef write_star(\n    starfile: str, data: pd.DataFrame, data_optics: Optional[pd.DataFrame] = None\n) -> None:\n    \"\"\"Save star data to file, using RELION3.1 or RELION3.0 format if w/o optics.\"\"\"\n    with open(starfile, \"w\") as f:\n        f.write(\"# Created {}\\n\".format(dt.now()))\n        f.write(\"\\n\")\n\n        # RELION3.1\n        if data_optics is not None:\n            _write_star_block(f, data_optics, block_header=\"data_optics\")\n            f.write(\"\\n\\n\")\n            _write_star_block(f, data, block_header=\"data_particles\")\n\n        # RELION3.0\n        else:\n            _write_star_block(f, data, block_header=\"data_\")\n\n\ndef _write_star_block(\n    f: TextIO, data: pd.DataFrame, block_header: str = \"data_\"\n) -> None:\n    \"\"\"Append a DataFrame to a file using the .star data block format.\"\"\"\n    f.write(f\"{block_header}\\n\\n\")\n    f.write(\"loop_\\n\")\n\n    # Write the header consisting of the column names and their indices\n    for i, col in enumerate(data.columns):\n        f.write(\" \".join([col, f\"#{i+1}\"]))\n        f.write(\"\\n\")\n\n    # Write the values in the same order as the DataFrame columns used in the header\n    for _, vals in data.iterrows():\n        f.write(\" \".join([str(val) for val in vals]))\n        f.write(\"\\n\")\n\n\nclass Starfile:\n    \"\"\"A class representing data stored in a .star file.\n\n    Attributes\n    ----------\n    df (pd.DataFrame):  The primary data table of the .star file.\n    data_optics (pd.DataFrame):  If RELION3.1, the optics data table in the .star file.\n\n    Example usage\n    -------------\n    # If using a file, it can be passed as the lone argument\n    > starfile = Starfile(\"mydata_folder/.particles.star\")\n\n    # If using data tables, must use keywords\n    > starfile = Starfile(data=stardf, data_optics=optics_df)\n\n    # Can also override data optics table found in file (but not `data` as well!)\n    > starfile = Starfile(\"mydata_folder/.particles.star\", data_optics=optics_df)\n\n    \"\"\"\n\n    def __init__(\n        self,\n        starfile: Optional[str] = None,\n        *,\n        data: Optional[pd.DataFrame] = None,\n        data_optics: Optional[pd.DataFrame] = None,\n    ):\n        if (starfile is None) == (data is None):\n            raise ValueError(\n                f\"Starfile must be instantiated with \"\n                f\"exactly one of {starfile=} or {data=}!\"\n            )\n        if starfile is not None:\n            data, data_optics = parse_star(starfile)\n\n        self.df, self.data_optics = data, data_optics\n\n        if self.relion31:\n            if \"_rlnOpticsGroup\" not in self.data_optics.columns:\n                raise ValueError(\n                    \"Given data optics table does not \"\n                    \"contain a `_rlnOpticsGroup` column!\"\n                )\n            self.data_optics = self.data_optics.set_index(\"_rlnOpticsGroup\", drop=False)\n\n    @classmethod\n    def load(cls, starfile: str) -> Self:\n        \"\"\"Convenience instantiation method for backwards compatibility.\"\"\"\n        return cls(starfile=starfile)\n\n    def write(self, outstar: str) -> None:\n        \"\"\"Save these data tables to file using the .star format.\"\"\"\n        write_star(outstar, data=self.df, data_optics=self.data_optics)\n\n    @property\n    def relion31(self) -> bool:\n        \"\"\"Whether this file is RELION3.1 format, with a data optics table present.\"\"\"\n        return self.data_optics is not None\n\n    def __len__(self) -> int:\n        \"\"\"The number of particle images described by this file.\"\"\"\n        return self.df.shape[0]\n\n    def __eq__(self, other: Self) -> bool:\n        \"\"\"Two .star files are equal if and only if they contain the same data.\"\"\"\n        eq_stat = self.df.equals(other.df) and (self.relion31 == other.relion31)\n        if eq_stat and self.relion31:\n            eq_stat &= self.data_optics.equals(other.data_optics)\n\n        return eq_stat\n\n    def get_optics_values(\n        self, fieldname: str, dtype: Optional[np.dtype] = None\n    ) -> Union[None, np.ndarray]:\n        \"\"\"Get sample optics values for a given field using optics table if present.\"\"\"\n        if self.relion31 and fieldname in self.data_optics:\n            if \"_rlnOpticsGroup\" in self.df.columns:\n                vals = np.array(\n                    [\n                        self.data_optics.loc[g, fieldname]\n                        for g in self.df[\"_rlnOpticsGroup\"].values\n                    ]\n                )\n            else:\n                vals = np.array(\n                    [self.data_optics[fieldname][0] for _ in range(self.df.shape[0])]\n                )\n\n        # If can't find this field in the optics table, look in the primary data table\n        elif fieldname in self.df:\n            vals = self.df[fieldname].values.reshape(-1)\n        else:\n            vals = None\n\n        if vals is not None and dtype is not None:\n            vals = vals.astype(dtype)\n\n        return vals\n\n    def set_optics_values(self, fieldname: str, vals: Union[float, Iterable]) -> None:\n        \"\"\"Set optics values for a given field, updating optics table if present.\"\"\"\n        if not isinstance(vals, Iterable):\n            vals = [vals]\n        else:\n            vals = list(vals)\n\n        possible_sizes = {1, len(self)}\n        if self.relion31:\n            possible_sizes |= {self.data_optics.shape[0]}\n        if len(vals) not in possible_sizes:\n            raise ValueError(\n                f\"Given optics values have length `{len(vals)}` \"\n                f\"not in {possible_sizes}!\"\n            )\n\n        if self.relion31 and fieldname in self.data_optics:\n            if \"_rlnOpticsGroup\" in self.df.columns:\n                if len(set(vals)) not in {1, self.data_optics.shape[0]}:\n                    raise ValueError(\n                        f\"Given optics table has `{self.data_optics.shape[0]}` groups, \"\n                        f\"while new optics values have length `{len(vals)}`!\"\n                    )\n\n                if len(vals) in {1, self.data_optics.shape[0]}:\n                    self.data_optics.loc[:, fieldname] = vals\n                elif len(set(vals)) == 1:\n                    self.data_optics.loc[:, fieldname] = tuple(set(vals))[0]\n                else:\n                    if len(vals) != self.df.shape[0]:\n                        raise ValueError(\n                            f\"Given optics values have length `{len(vals)}` but this \"\n                            f\".star file contains {self.df.shape[0]} particles!\"\n                        )\n\n                    new_vals = {\n                        g: None for g in self.data_optics[\"_rlnOpticsGroup\"].values\n                    }\n                    for g, v in zip(self.df[\"_rlnOpticsGroup\"].values, vals):\n                        if g not in new_vals:\n                            raise ValueError(\n                                f\"This .star file has `_rlnOpticsGroup` `{g}` not \"\n                                f\"present in its own optics table!\"\n                            )\n\n                        if new_vals[g] is None:\n                            new_vals[g] = v\n                        elif new_vals[g] != v:\n                            raise ValueError(\n                                f\"This .star file has `_rlnOpticsGroup` `{g}` \"\n                                f\"present multiple times in its own optics table!\"\n                            )\n\n                    self.data_optics.loc[:, fieldname] = [\n                        new_vals[g] for g in self.data_optics[\"_rlnOpticsGroup\"].values\n                    ]\n            else:\n\n                if len(vals) != 1:\n                    raise ValueError(\n                        f\"No optics mapping for this .star file, and thus new optics \"\n                        f\"values have to be of length one, given {len(vals)=}!\"\n                    )\n                self.data_optics.loc[:, fieldname] = vals\n\n        # If can't find this field in the optics table, look in the primary data table\n        elif fieldname in self.df:\n            if len(vals) == self.data_optics.shape[0]:\n                self.df.loc[:, fieldname] = np.array(\n                    [\n                        vals[self.data_optics[\"_rlnOpticsGroup\"].index(g)]\n                        for g in self.df[\"_rlnOpticsGroup\"].values\n                    ]\n                )\n            else:\n                self.df.loc[:, fieldname] = vals\n        else:\n            raise ValueError(f\"Cannot find {fieldname=} in this .star file!\")\n\n    @property\n    def apix(self) -> Union[None, np.ndarray]:\n        \"\"\"The A/px of each image in this file.\"\"\"\n        return self.get_optics_values(fieldname=\"_rlnImagePixelSize\", dtype=np.float32)\n\n    @property\n    def resolution(self) -> Union[None, np.ndarray]:\n        \"\"\"The resolution of each image in this file.\"\"\"\n        vals = self.get_optics_values(fieldname=\"_rlnImageSize\", dtype=np.float32)\n        if vals is not None:\n            vals = vals.astype(np.int64)\n\n        return vals\n\n    def to_relion30(self) -> pd.DataFrame:\n        \"\"\"Converts this data into a single data table for use with RELION3.0.\"\"\"\n        r30_df = self.df.copy()\n        for field in set(self.data_optics.columns) - set(self.df.columns):\n            if \"OpticsGroup\" not in field:\n                r30_df[field] = self.get_optics_values(fieldname=field)\n\n        return r30_df\n"
  },
  {
    "path": "cryodrgn/templates/cryoDRGN_ET_viz_template.ipynb",
    "content": "{\n \"cells\": [\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {\n    \"scrolled\": false\n   },\n   \"source\": [\n    \"# CryoDRGN-ET visualization and analysis\\n\",\n    \"\\n\",\n    \"This jupyter notebook provides a template for analyzing cryoDRGN-ET results, including:\\n\",\n    \"* latent space visualization with PCA/UMAP\\n\",\n    \"* clustering\\n\",\n    \"* interactive visualization of the latent space, imaging, and pose parameters\\n\",\n    \"* interactive selection of particle images from the latent space\\n\",\n    \"* interactive generation of volumes from the latent space\\n\",\n    \"\\n\",\n    \"Note that this is a simple template for data analysis, and not a polished UI. Experience with Python/Pandas is recommended.\\n\",\n    \"\\n\",\n    \"This notebook assumes that the latent variable dimension is > 1 (e.g. multidimensional plotting).\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"import pandas as pd\\n\",\n    \"import numpy as np\\n\",\n    \"import pickle\\n\",\n    \"import subprocess\\n\",\n    \"import os, sys\\n\",\n    \"\\n\",\n    \"from cryodrgn import analysis\\n\",\n    \"from cryodrgn import utils\\n\",\n    \"from cryodrgn import dataset\\n\",\n    \"from cryodrgn import ctf\\n\",\n    \"from cryodrgn import source\\n\",\n    \"import cryodrgn.config\\n\",\n    \"from cryodrgn.dataset import TiltSeriesData\\n\",\n    \"\\n\",\n    \"                \\n\",\n    \"import matplotlib.pyplot as plt\\n\",\n    \"import seaborn as sns\\n\",\n    \"import plotly.graph_objs as go\\n\",\n    \"import plotly.offline as py\\n\",\n    \"from ipywidgets import interact, interactive, HBox, VBox\\n\",\n    \"from scipy.spatial.transform import Rotation as RR\\n\",\n    \"py.init_notebook_mode()\\n\",\n    \"from IPython.display import FileLink, FileLinks\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Enable interactive widgets\\n\",\n    \"!jupyter nbextension enable --py widgetsnbextension\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Load results\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {\n    \"scrolled\": false\n   },\n   \"outputs\": [],\n   \"source\": [\n    \"# Specify the workdir and the epoch number (1-based index) to analyze\\n\",\n    \"WORKDIR = '..' \\n\",\n    \"EPOCH = None # change me if necessary!\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"print(os.path.abspath(WORKDIR))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {\n    \"scrolled\": false\n   },\n   \"outputs\": [],\n   \"source\": [\n    \"# Load z\\n\",\n    \"with open(f'{WORKDIR}/z.{EPOCH}.pkl','rb') as f:\\n\",\n    \"    z = pickle.load(f)\\n\",\n    \"    z_logvar = pickle.load(f)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load UMAP\\n\",\n    \"umap = utils.load_pkl(f'{WORKDIR}/analyze.{EPOCH}/umap.pkl')\\n\",\n    \"# or run UMAP\\n\",\n    \"# umap = analysis.run_umap(z)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load kmeans\\n\",\n    \"KMEANS = None\\n\",\n    \"kmeans_labels = utils.load_pkl(f'{WORKDIR}/analyze.{EPOCH}/kmeans{KMEANS}/labels.pkl')\\n\",\n    \"kmeans_centers = np.loadtxt(f'{WORKDIR}/analyze.{EPOCH}/kmeans{KMEANS}/centers.txt')\\n\",\n    \"# Or re-run kmeans with the desired number of classes\\n\",\n    \"#kmeans_labels, kmeans_centers = analysis.cluster_kmeans(z, 20)\\n\",\n    \"\\n\",\n    \"# Get index for on-data cluster center\\n\",\n    \"kmeans_centers, centers_ind = analysis.get_nearest_point(z, kmeans_centers)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Load dataset\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load configuration file\\n\",\n    \"config = cryodrgn.config.load(f'{WORKDIR}/config.yaml')\\n\",\n    \"print(config)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Tilt series data -- Get a representative tilt image for each particle\\n\",\n    \"assert config['model_args']['encode_mode'] == 'tilt'\\n\",\n    \"p_to_t, t_to_p = TiltSeriesData.parse_particle_tilt(config['dataset_args']['particles'])\\n\",\n    \"print(f\\\"Parsing {config['dataset_args']['particles']}\\\")\\n\",\n    \"print(f\\\"Detected {len(t_to_p)} tilt images for {len(p_to_t)} particles\\\")\\n\",\n    \"\\n\",\n    \"# Selection for the first tilt of each particle\\n\",\n    \"first_tilt_ind = np.array([pp[0] for pp in p_to_t])\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load index filter\\n\",\n    \"ind_orig = config['dataset_args']['ind']\\n\",\n    \"if ind_orig is not None:\\n\",\n    \"    print(f\\\"Loading particle selection from {ind_orig}\\\")\\n\",\n    \"    ind_orig = utils.load_pkl(ind_orig)\\n\",\n    \"    ind_orig_tilt = TiltSeriesData.particles_to_tilts(p_to_t, ind_orig)\\n\",\n    \"    print(f\\\"Filtering particles from {len(first_tilt_ind)} to {len(ind_orig)}\\\")\\n\",\n    \"    print(f\\\"Filtering tilt images from {len(t_to_p)} to {len(ind_orig_tilt)}\\\")\\n\",\n    \"    N_orig_particles = len(p_to_t)\\n\",\n    \"    first_tilt_ind = first_tilt_ind[ind_orig]\\n\",\n    \"else:\\n\",\n    \"    ind_orig_tilt = list(t_to_p)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load poses\\n\",\n    \"if config['dataset_args']['do_pose_sgd']:\\n\",\n    \"    pose_pkl = f'{WORKDIR}/pose.{EPOCH}.pkl'\\n\",\n    \"    with open(pose_pkl,'rb') as f:\\n\",\n    \"        rot, trans = pickle.load(f)\\n\",\n    \"else:\\n\",\n    \"    pose_pkl = config['dataset_args']['poses']\\n\",\n    \"    rot, trans = utils.load_pkl(pose_pkl)\\n\",\n    \"    \\n\",\n    \"# Convert rotation matrices to euler angles\\n\",\n    \"euler = RR.from_matrix(rot).as_euler('zyz', degrees=True)\\n\",\n    \"\\n\",\n    \"# Filter poses to one representative tilt for each particle\\n\",\n    \"rot0 = rot[first_tilt_ind]\\n\",\n    \"trans0 = trans[first_tilt_ind]\\n\",\n    \"euler0 = euler[first_tilt_ind]\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load input particles -- only load one tilt image per particle (\\\"ind0\\\")\\n\",\n    \"particles = source.ImageSource.from_file(config['dataset_args']['particles'],\\n\",\n    \"                                         lazy=True,\\n\",\n    \"                                         datadir=config['dataset_args']['datadir'],\\n\",\n    \"                                         indices=first_tilt_ind)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load CTF \\n\",\n    \"ctf_params = utils.load_pkl(config['dataset_args']['ctf'])\\n\",\n    \"\\n\",\n    \"# Filter CTF to one representative tilt for each particle\\n\",\n    \"ctf_params = ctf_params[first_tilt_ind]\\n\",\n    \"\\n\",\n    \"# Print parameters\\n\",\n    \"ctf.print_ctf_params(ctf_params[0])\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Learning curve\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"loss = analysis.parse_loss(f'{WORKDIR}/run.log')\\n\",\n    \"plt.plot(loss)\\n\",\n    \"plt.xlabel(\\\"Epoch\\\")\\n\",\n    \"plt.ylabel(\\\"Loss\\\")\\n\",\n    \"plt.axvline(x=EPOCH, linestyle=\\\"--\\\", color=\\\"black\\\", label=f\\\"Epoch {EPOCH}\\\")\\n\",\n    \"plt.legend()\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### PCA\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"pc, pca = analysis.run_pca(z)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"g = sns.jointplot(x=pc[:,0], y=pc[:,1], alpha=.1, s=1)\\n\",\n    \"g.set_axis_labels('PC1', 'PC2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"try:\\n\",\n    \"    g = sns.jointplot(x=pc[:,0], y=pc[:,1], kind='hex')\\n\",\n    \"except ZeroDivisionError:\\n\",\n    \"    print(\\\"Data too small to produce hexbins!\\\")\\n\",\n    \"g.set_axis_labels('PC1', 'PC2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"plt.bar(np.arange(z.shape[1])+1,pca.explained_variance_ratio_)\\n\",\n    \"plt.xticks(np.arange(z.shape[1])+1)\\n\",\n    \"plt.xlabel('PC')\\n\",\n    \"plt.ylabel('explained variance')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### View pose distribution\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# rotations\\n\",\n    \"analysis.plot_euler(euler[:,0],euler[:,1], euler[:,2])\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### View UMAP\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"g = sns.jointplot(x=umap[:,0], y=umap[:,1], alpha=.1, s=1)\\n\",\n    \"g.set_axis_labels('UMAP1', 'UMAP2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"try:\\n\",\n    \"    g = sns.jointplot(x=umap[:,0], y=umap[:,1], kind='hex')\\n\",\n    \"except ZeroDivisionError:\\n\",\n    \"    print(\\\"Data too small to produce hexbins!\\\")\\n\",\n    \"g.set_axis_labels('UMAP1', 'UMAP2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### View K-means clusters\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"K = len(set(kmeans_labels))\\n\",\n    \"c = pca.transform(kmeans_centers) # transform to view with PCs\\n\",\n    \"analysis.plot_by_cluster(pc[:,0], pc[:,1], K, \\n\",\n    \"                         kmeans_labels, \\n\",\n    \"                         centers=c,\\n\",\n    \"                         annotate=True)\\n\",\n    \"plt.xlabel('PC1')\\n\",\n    \"plt.ylabel('PC2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"fig, ax = analysis.plot_by_cluster_subplot(pc[:,0], pc[:,1], K, \\n\",\n    \"                            kmeans_labels)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"analysis.plot_by_cluster(umap[:,0], umap[:,1], K, \\n\",\n    \"                         kmeans_labels, \\n\",\n    \"                         centers_ind=centers_ind,\\n\",\n    \"                         annotate=True)\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"fig, ax = analysis.plot_by_cluster_subplot(umap[:,0], umap[:,1], K, \\n\",\n    \"                            kmeans_labels)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# Interactive visualization\\n\",\n    \"\\n\",\n    \"Interactive visualization of the latent encodings for the trained model. Each point represents a particle image of the dataset. The hover text includes the index of the image in the particle stack. \"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Load into pandas dataframe\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load data into a pandas dataframe\\n\",\n    \"df = analysis.load_dataframe(z=z, \\n\",\n    \"                             pc=pc, \\n\",\n    \"                             euler=euler0, \\n\",\n    \"                             trans=trans0, \\n\",\n    \"                             labels=kmeans_labels, \\n\",\n    \"                             umap=umap,\\n\",\n    \"                             df1=ctf_params[:,2],\\n\",\n    \"                             df2=ctf_params[:,3],\\n\",\n    \"                             dfang=ctf_params[:,4],\\n\",\n    \"                             phase=ctf_params[:,8])\\n\",\n    \"df.head()\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"pwd\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Annotated points correspond to kmeans cluster centers\\n\",\n    \"widget, fig = analysis.ipy_plot_interactive_annotate(df,centers_ind)\\n\",\n    \"VBox((widget,fig))\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# Interactive selection\\n\",\n    \"\\n\",\n    \"The next two cells contain helper code to select particles using an interactive lasso tool. \\n\",\n    \"\\n\",\n    \"1. In the first cell, select points with the lasso tool. The table widget is dynamically updated with the most recent selection's indices. \\n\",\n    \"2. Then once you've finalized your selection, use the next cell to save the particle indices for downstream analysis/viz.\\n\",\n    \"\\n\",\n    \"(Double click to clear selection)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"widget, fig, ind_table = analysis.ipy_plot_interactive(df)\\n\",\n    \"VBox((widget,fig,ind_table))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"ind_selected = ind_table.data[0].cells.values[0] # save table values\\n\",\n    \"ind_selected = np.array(ind_selected)\\n\",\n    \"ind_selected_not = np.array(sorted(set(np.arange(len(df))) - set(ind_selected)))\\n\",\n    \"\\n\",\n    \"print('Selected indices:')\\n\",\n    \"print(ind_selected)\\n\",\n    \"print('Number of selected points:')\\n\",\n    \"print(len(ind_selected))\\n\",\n    \"print('Number of unselected points:')\\n\",\n    \"print(len(ind_selected_not))\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Visualize selected subset\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# View PCA\\n\",\n    \"plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(pc[ind_selected,0], pc[ind_selected,1], alpha=.1, s=1)\\n\",\n    \"plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\\n\",\n    \"plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# View umap\\n\",\n    \"plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(umap[ind_selected,0], umap[ind_selected,1], alpha=.1, s=1)\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Subset of dataframe\\n\",\n    \"df_sub = df.loc[ind_selected]\\n\",\n    \"df_sub_not = df.loc[ind_selected_not]\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {\n    \"scrolled\": true\n   },\n   \"outputs\": [],\n   \"source\": [\n    \"# View pose distribution\\n\",\n    \"if df_sub.shape[0] >= 10:\\n\",\n    \"    analysis.plot_euler(df_sub.theta, df_sub.phi, df_sub.psi)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"widget, fig, ind_table = analysis.ipy_plot_interactive(df_sub)\\n\",\n    \"VBox((widget,fig,ind_table))\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Save the index selection\\n\",\n    \"\\n\",\n    \"The indices for the selected particles may be saved for use in downstream processing in cryoDRGN or with other tools.\\n\",\n    \"Within cryoDRGN, selections are saved a numpy array in `.pkl` file format. Then, the selected indices can be\\n\",\n    \"provided to cryoDRGN with the `--ind` argument to train a new model on a subset of the images. \\n\",\n    \"\\n\",\n    \"Tools are provided in the `utils` subdirectory of the cryoDRGN repo to help convert the index selection to\\n\",\n    \"`.star` file format.\\n\",\n    \"\\n\",\n    \"**NOTE:** If there are multiple rounds of index filtering performed on the same particle stack (i.e. your results\\n\",\n    \"come from a training run that already uses an --ind subselection), the index selection must be converted into the\\n\",\n    \"correct indices into the original dataset.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"indices_file = os.path.join(\\n\",\n    \"    WORKDIR, f\\\"analyze.{EPOCH}\\\", \\\"tmp_ind_selected.pkl\\\") # RENAME ME\\n\",\n    \"\\n\",\n    \"### IMPORTANT: convert index selection to original particles indices if current results\\n\",\n    \"# have already been filtered\\n\",\n    \"\\n\",\n    \"if ind_orig is not None:\\n\",\n    \"    ind_selected_orig = analysis.convert_original_indices(\\n\",\n    \"        ind_selected, N_orig_particles, ind_orig)\\n\",\n    \"    utils.save_pkl(ind_selected_orig, indices_file)\\n\",\n    \"else:\\n\",\n    \"    utils.save_pkl(ind_selected, indices_file)\\n\",\n    \"\\n\",\n    \"print(f\\\"Saved chosen indices to {os.path.abspath(indices_file)}\\\")\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# View particles\\n\",\n    \"\\n\",\n    \"View images at selected points in latent space\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"particle_ind = ind_selected # or set to custom selection\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# choose 25 particles to view at random\\n\",\n    \"if len(particle_ind) > 25:\\n\",\n    \"    ind_subset25 = np.random.choice(particle_ind, 25, replace=False)\\n\",\n    \"else: \\n\",\n    \"    ind_subset25 = particle_ind\\n\",\n    \"print(ind_subset25)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"p = [particles[int(ii)][0] for ii in ind_subset25]\\n\",\n    \"analysis.plot_projections(p)\\n\",\n    \"widget, fig = analysis.ipy_plot_interactive_annotate(df, ind_subset25, opacity=.1)\\n\",\n    \"VBox((widget,fig))\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# Generate volumes\\n\",\n    \"\\n\",\n    \"Generate volumes at selected points in latent space\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"vol_ind = [] # ADD INDICES HERE\\n\",\n    \"print(vol_ind)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"widget, fig = analysis.ipy_plot_interactive_annotate(df, vol_ind, opacity=.1)\\n\",\n    \"VBox((widget,fig))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"def get_outdir():\\n\",\n    \"    '''Helper function to get a clean directory to save volumes'''\\n\",\n    \"    for i in range(100000):\\n\",\n    \"        outdir = f'reconstruct_{i:06d}'\\n\",\n    \"        if os.path.exists(outdir): continue\\n\",\n    \"        else: break\\n\",\n    \"    return outdir\\n\",\n    \"\\n\",\n    \"def generate_volumes(zvalues, outdir, **kwargs):\\n\",\n    \"    '''Helper function to call cryodrgn eval_vol and generate new volumes'''\\n\",\n    \"    if not os.path.exists(outdir):\\n\",\n    \"        os.mkdir(outdir)\\n\",\n    \"    np.savetxt(f'{outdir}/zfile.txt', zvalues)\\n\",\n    \"    analysis.gen_volumes(f'{WORKDIR}/weights.{EPOCH}.pkl',\\n\",\n    \"                         f'{WORKDIR}/config.yaml',\\n\",\n    \"                         f'{outdir}/zfile.txt',\\n\",\n    \"                         f'{outdir}', **kwargs)\\n\",\n    \"    return FileLinks(f'{outdir}/')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Get a unique output directory, or define your own\\n\",\n    \"outdir = get_outdir()\\n\",\n    \"print(os.path.abspath(outdir))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Modify any defaults for volume generation -- see `cryodrgn eval_vol -h` for details \\n\",\n    \"Apix = 1 # Set to volume pixel size\\n\",\n    \"flip = False # Hand flip?\\n\",\n    \"invert = False # Invert contrast?\\n\",\n    \"downsample = None # Set to smaller box size if desired\\n\",\n    \"\\n\",\n    \"generate_volumes(\\n\",\n    \"    z[vol_ind], outdir, Apix=Apix, flip=flip, downsample=downsample, invert=invert)\"\n   ]\n  }\n ],\n \"metadata\": {\n  \"kernelspec\": {\n   \"display_name\": \"Python 3 (ipykernel)\",\n   \"language\": \"python\",\n   \"name\": \"python3\"\n  },\n  \"language_info\": {\n   \"codemirror_mode\": {\n    \"name\": \"ipython\",\n    \"version\": 3\n   },\n   \"file_extension\": \".py\",\n   \"mimetype\": \"text/x-python\",\n   \"name\": \"python\",\n   \"nbconvert_exporter\": \"python\",\n   \"pygments_lexer\": \"ipython3\",\n   \"version\": \"3.9.13\"\n  }\n },\n \"nbformat\": 4,\n \"nbformat_minor\": 2\n}\n"
  },
  {
    "path": "cryodrgn/templates/cryoDRGN_analyze_landscape_template.ipynb",
    "content": "{\n \"cells\": [\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# CryoDRGN landscape analysis\\n\",\n    \"\\n\",\n    \"This jupyter notebook contains additional functions to visualize the results of `cryodrgn analyze_landscape` and `cryodrgn analyze_landscape_full`.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"import numpy as np\\n\",\n    \"import os\\n\",\n    \"\\n\",\n    \"from cryodrgn.mrcfile import parse_mrc\\n\",\n    \"from cryodrgn import utils\\n\",\n    \"import matplotlib.pyplot as plt\\n\",\n    \"import seaborn as sns\\n\",\n    \"import plotly.offline as py\\n\",\n    \"py.init_notebook_mode()\\n\",\n    \"\\n\",\n    \"import pandas as pd\\n\",\n    \"from sklearn.decomposition import PCA\\n\",\n    \"from collections import Counter\\n\",\n    \"\\n\",\n    \"import matplotlib.ticker as ticker\\n\",\n    \"import matplotlib.patches as mpatches\\n\",\n    \"import matplotlib.gridspec as gridspec\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Set parameters\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"EPOCH = None  # change me if necessary!\\n\",\n    \"WORKDIR = None  # Directory with cryoDRGN outputs\\n\",\n    \"\\n\",\n    \"K = None  # Number of sketched volumes\\n\",\n    \"M = None  # Number of clusters\\n\",\n    \"linkage = None  # Linkage method used for clustering\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# landscape analysis directory\\n\",\n    \"landscape_dir = f'{WORKDIR}/landscape.{EPOCH}'\\n\",\n    \"\\n\",\n    \"# subdirectories with clustering analysis and volume mapping\\n\",\n    \"clustering_dir = os.path.join(landscape_dir, f\\\"sketch_clustering_{linkage}_{M}\\\")\\n\",\n    \"landscape_full_dir = os.path.join(landscape_dir, \\\"landscape_full\\\")\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Load data\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"z = utils.load_pkl(f'{WORKDIR}/z.{EPOCH}.pkl')\\n\",\n    \"z_pc = PCA(z.shape[1]).fit_transform(z)\\n\",\n    \"umap = utils.load_pkl(f'{landscape_dir}/umap.pkl')\\n\",\n    \"centers_ind = np.loadtxt(f'{landscape_dir}/kmeans{K}/centers_ind.txt').astype(int)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"mask = parse_mrc(f'{landscape_dir}/mask.mrc')\\n\",\n    \"mask = mask[0].astype(bool)\\n\",\n    \"print(f'{mask.sum()} out of {np.prod(mask.shape)} voxels included in mask')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"vol_pc = utils.load_pkl(f'{landscape_dir}/vol_pca_{K}.pkl')\\n\",\n    \"vol_pca = utils.load_pkl(f'{landscape_dir}/vol_pca_obj.pkl')\\n\",\n    \"vol_pc_all = utils.load_pkl(f'{landscape_full_dir}/vol_pca_all.pkl')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"kmeans_labels = utils.load_pkl(f'{landscape_dir}/kmeans{K}/labels.pkl')\\n\",\n    \"state_labels = utils.load_pkl(f'{clustering_dir}/state_labels.pkl') - 1\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Optionally reanalyze volume data\\n\",\n    \"\\n\",\n    \"\\n\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load volumes\\n\",\n    \"'''\\n\",\n    \"volm, _ = parse_mrc(f'kmeans{K}/vol_mean.mrc')\\n\",\n    \"vols = np.array([parse_mrc(f'kmeans{K}/vol_{i:03d}.mrc')[0][mask] for i in range(K)])\\n\",\n    \"vols.shape\\n\",\n    \"vols[vols<0]=0\\n\",\n    \"'''\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Rerun volume PCA\\n\",\n    \"'''\\n\",\n    \"pca = PCA(50)\\n\",\n    \"pca.fit(vols)\\n\",\n    \"vol_pc = pca.transform(vols)\\n\",\n    \"'''\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Save out volume PCs\\n\",\n    \"'''\\n\",\n    \"mkdir volume_pcs\\n\",\n    \"'''\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"'''\\n\",\n    \"!for i in {1..5}; do mkdir volume_pcs/pc$i; done\\n\",\n    \"'''\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Save first 5 volume PCs\\n\",\n    \"'''\\n\",\n    \"for i in range(5):\\n\",\n    \"    min_, max_ = pc[:,i].min(), pc[:,i].max()\\n\",\n    \"    print(min_, max_)\\n\",\n    \"    for j, a in enumerate(np.linspace(min_,max_,10,endpoint=True)):\\n\",\n    \"        v = volm.copy()\\n\",\n    \"        v[mask] += pca.components_[i]*a\\n\",\n    \"        write_mrc(f'volume_pcs/pc{i+1}/{j}.mrc', v)\\n\",\n    \"'''\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Rerun clustering\\n\",\n    \"'''\\n\",\n    \"cluster = AgglomerativeClustering(n_clusters=10, affinity='euclidean', linkage='average')\\n\",\n    \"labels = cluster.fit_predict(vols)\\n\",\n    \"'''\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# Plotting\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"save_pdf = False\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Scree plot for volume PCA\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"explained_variance_ratio = vol_pca.explained_variance_ratio_\\n\",\n    \"cumulative_variance = np.cumsum(explained_variance_ratio)\\n\",\n    \"\\n\",\n    \"# percent\\n\",\n    \"explained_variance_ratio_percent = explained_variance_ratio * 100\\n\",\n    \"cumulative_variance_percent = cumulative_variance * 100\\n\",\n    \"\\n\",\n    \"# plot EV\\n\",\n    \"plt.figure(figsize=(10, 6))\\n\",\n    \"plt.plot(range(1, len(explained_variance_ratio) + 1), explained_variance_ratio_percent, marker='o', linestyle='--')\\n\",\n    \"plt.xlabel('Principal Component')\\n\",\n    \"plt.ylabel('Explained Variance Ratio (%)')\\n\",\n    \"plt.title('Scree Plot for Volume PCA')\\n\",\n    \"\\n\",\n    \"# x-axis ticks\\n\",\n    \"plt.xticks(range(1, len(explained_variance_ratio) + 1))\\n\",\n    \"\\n\",\n    \"# Plot cumulative EV\\n\",\n    \"ax2 = plt.gca().twinx()\\n\",\n    \"ax2.plot(range(1, len(cumulative_variance_percent) + 1), cumulative_variance_percent, marker='o', color='gray', linestyle='-')\\n\",\n    \"ax2.set_ylabel('Cumulative Explained Variance (%)')\\n\",\n    \"\\n\",\n    \"if save_pdf:\\n\",\n    \"    plt.savefig('volpca_scree.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Plot landscape\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"i, j = 0,1\\n\",\n    \"sns.jointplot(x=vol_pc[:,i], y=vol_pc[:,j])\\n\",\n    \"if save_pdf:\\n\",\n    \"    plt.savefig('volpca_sketch.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"i, j = 0,1\\n\",\n    \"g = sns.jointplot(x=vol_pc_all[:,i], y=vol_pc_all[:,j], kind='hex', height=8)\\n\",\n    \"plt.subplots_adjust(left=0.2, right=0.8, top=0.8, bottom=0.2)  # shrink fig so cbar is visible\\n\",\n    \"# make new ax object for the cbar\\n\",\n    \"cbar_ax = g.fig.add_axes([.85, .25, .03, .4])  # x, y, width, height\\n\",\n    \"plt.colorbar(cax=cbar_ax)\\n\",\n    \"if save_pdf:\\n\",\n    \"    plt.savefig('volpca_landscape.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Plot landscape -- energy scale\\n\",\n    \"i, j = 0,1\\n\",\n    \"g = sns.jointplot(x=vol_pc_all[:,i], y=vol_pc_all[:,j], kind='hex', height=8,\\n\",\n    \"                  cmap='jet_r', bins='log', mincnt=1)\\n\",\n    \"\\n\",\n    \"plt.subplots_adjust(left=0.2, right=0.8, top=0.8, bottom=0.2)  # shrink fig so cbar is visible\\n\",\n    \"# make new ax object for the cbar\\n\",\n    \"cbar_ax = g.fig.add_axes([.85, .25, .03, .4])  # x, y, width, height\\n\",\n    \"plt.colorbar(cax=cbar_ax)\\n\",\n    \"if save_pdf:\\n\",\n    \"    plt.savefig('volpca_landscape_energy.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Grid plot landscape -- energy scale\\n\",\n    \"\\n\",\n    \"# Set up the triangular grid layout\\n\",\n    \"n_pcs = 5 # CHANGE ME IF NEEDED\\n\",\n    \"fig = plt.figure(figsize=(15, 15))\\n\",\n    \"gs = gridspec.GridSpec(n_pcs-1, n_pcs-1, wspace=0, hspace=0)\\n\",\n    \"\\n\",\n    \"# Define the color map and color bar axis\\n\",\n    \"cmap = 'jet_r'\\n\",\n    \"norm = plt.Normalize(vmin=0, vmax=5)\\n\",\n    \"cbar_ax = fig.add_axes([0.92, 0.25, 0.02, 0.5])  # Adjust position as needed\\n\",\n    \"\\n\",\n    \"# Loop over each subplot location in the triangular grid\\n\",\n    \"for i in range(1, n_pcs):\\n\",\n    \"    for j in range(i):            \\n\",\n    \"            \\n\",\n    \"        ax = fig.add_subplot(gs[i-1, j])\\n\",\n    \"\\n\",\n    \"        # Plot hexbin with color map and bins as log scale\\n\",\n    \"        hb = ax.hexbin(vol_pc_all[:, j], vol_pc_all[:, i], gridsize=50, cmap=cmap, bins='log', mincnt=1)\\n\",\n    \"        \\n\",\n    \"        # Only set labels for leftmost and bottom plots\\n\",\n    \"        if j == 0:\\n\",\n    \"            ax.set_ylabel(f'Volume PC{i+1} (EV: {vol_pca.explained_variance_ratio_[i]:.0%})',\\n\",\n    \"                          fontsize=14, fontweight='bold')\\n\",\n    \"\\n\",\n    \"        if i == n_pcs-1:\\n\",\n    \"            ax.set_xlabel(f'Volume PC{j+1} (EV: {vol_pca.explained_variance_ratio_[j]:.0%})',\\n\",\n    \"                          fontsize=14, fontweight='bold')\\n\",\n    \"        \\n\",\n    \"        # Exact values are not needed\\n\",\n    \"        ax.set_yticks([])\\n\",\n    \"        ax.set_xticks([])\\n\",\n    \"\\n\",\n    \"plt.colorbar(hb, cax=cbar_ax, label='Log Density')\\n\",\n    \"\\n\",\n    \"if save_pdf:\\n\",\n    \"    plt.savefig(f'volpca_grid{n_pcs}_landscape_energy.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Plot clusters\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"i, j = 0,1\\n\",\n    \"plot_data = pd.DataFrame(\\n\",\n    \"    {\\n\",\n    \"        f\\\"PC1{i+1}\\\": vol_pc[:,i],\\n\",\n    \"        f\\\"PC2{j+1}\\\": vol_pc[:,j],\\n\",\n    \"        \\\"State\\\": state_labels + 1,\\n\",\n    \"    }\\n\",\n    \")\\n\",\n    \"g = sns.jointplot(\\n\",\n    \"    data=plot_data,\\n\",\n    \"    x=f\\\"PC1{i+1}\\\",\\n\",\n    \"    y=f\\\"PC2{j+1}\\\",\\n\",\n    \"    hue=\\\"State\\\",\\n\",\n    \"    palette={i+1:f'C{i}' for i in sorted(np.unique(state_labels))}\\n\",\n    \")\\n\",\n    \"if save_pdf:\\n\",\n    \"    plt.savefig('volpca_clusters.pdf')\\n\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"i, j = 0,1\\n\",\n    \"g = sns.jointplot(x=vol_pc_all[:,i], y=vol_pc_all[:,j], kind='scatter', color='lightgrey', s=1, alpha=.1, rasterized=True)\\n\",\n    \"g.ax_joint.scatter(x=vol_pc[:,i], y=vol_pc[:,j], c=state_labels, cmap='tab10', s=25, edgecolor='white', linewidths=.25)\\n\",\n    \"if save_pdf:\\n\",\n    \"    plt.savefig('volpca_clusters_all.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Set up the triangular grid layout\\n\",\n    \"n_pcs = 5  # CHANGE ME if needed\\n\",\n    \"fig = plt.figure(figsize=(15, 15))\\n\",\n    \"gs = gridspec.GridSpec(n_pcs-1, n_pcs-1, wspace=0, hspace=0)\\n\",\n    \"\\n\",\n    \"# Define the color map for cluster labels\\n\",\n    \"cmap = 'tab20'\\n\",\n    \"\\n\",\n    \"# Loop over each subplot location in the triangular grid\\n\",\n    \"for i in range(1, n_pcs):\\n\",\n    \"    for j in range(i):            \\n\",\n    \"        ax = fig.add_subplot(gs[i-1, j])\\n\",\n    \"\\n\",\n    \"        # Plot background scatter with light gray points\\n\",\n    \"        ax.scatter(vol_pc_all[:, j], vol_pc_all[:, i], color='lightgrey', s=1, alpha=0.1, rasterized=True)\\n\",\n    \"        \\n\",\n    \"        # Overlay labeled scatter points with color coding\\n\",\n    \"        sc = ax.scatter(vol_pc[:, j], vol_pc[:, i], c=state_labels, cmap=cmap, s=25, edgecolor='white', linewidths=0.25)\\n\",\n    \"\\n\",\n    \"        # Only set labels for leftmost and bottom plots\\n\",\n    \"        if j == 0:\\n\",\n    \"            ax.set_ylabel(f'Volume PC{i+1} (EV: {vol_pca.explained_variance_ratio_[i]:.0%})',\\n\",\n    \"                          fontsize=14, fontweight='bold')\\n\",\n    \"        if i == n_pcs-1:\\n\",\n    \"            ax.set_xlabel(f'Volume PC{j+1} (EV: {vol_pca.explained_variance_ratio_[j]:.0%})',\\n\",\n    \"                          fontsize=14, fontweight='bold')\\n\",\n    \"\\n\",\n    \"        # Remove ticks for cleaner look\\n\",\n    \"        ax.xaxis.set_major_locator(ticker.NullLocator())\\n\",\n    \"        ax.yaxis.set_major_locator(ticker.NullLocator())\\n\",\n    \"\\n\",\n    \"# Create a legend outside the grid\\n\",\n    \"unique_labels = np.unique(state_labels)\\n\",\n    \"colors = [sc.cmap(sc.norm(label)) for label in unique_labels]\\n\",\n    \"patches = [\\n\",\n    \"    mpatches.Patch(\\n\",\n    \"        color=colors[k],\\n\",\n    \"        label=f'State {unique_labels[k] + 1}') for k in range(len(unique_labels)\\n\",\n    \"    )\\n\",\n    \"]\\n\",\n    \"fig.legend(handles=patches, fontsize=20, loc='upper right', bbox_to_anchor=(0.9, 0.9))\\n\",\n    \"\\n\",\n    \"if save_pdf:\\n\",\n    \"    plt.savefig(f'volpca_grid{n_pcs}_clusters_all.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Plot latent space\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"i, j = 0,1\\n\",\n    \"cmap = 'tab10' # change if M != 10\\n\",\n    \"g = sns.jointplot(x=z_pc[:,i], y=z_pc[:,j], kind='scatter', color='lightgrey', s=1, alpha=.2, rasterized=True)\\n\",\n    \"g.ax_joint.scatter(x=z_pc[centers_ind,i], y=z_pc[centers_ind,j], c=state_labels, cmap=cmap, s=25, edgecolor='white', linewidths=.25)\\n\",\n    \"plt.xlabel(f'PCA PC{i+1}')\\n\",\n    \"plt.ylabel(f'PCA PC{j+1}')\\n\",\n    \"if save_pdf:\\n\",\n    \"    plt.savefig('zpca_clusters.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"i, j = 0,1\\n\",\n    \"cmap = 'tab10' # change if M != 10\\n\",\n    \"g = sns.jointplot(x=umap[:,i], y=umap[:,j], kind='scatter', color='lightgrey', s=1, alpha=.2, rasterized=True)\\n\",\n    \"g.ax_joint.scatter(x=umap[centers_ind,i], y=umap[centers_ind,j], c=state_labels, cmap=cmap, s=25, edgecolor='white', linewidths=.25)\\n\",\n    \"plt.xlabel(f'UMAP PC{i+1}')\\n\",\n    \"plt.ylabel(f'UMAP PC{j+1}')\\n\",\n    \"if save_pdf:\\n\",\n    \"    plt.savefig('umap_clusters.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Cluster counts\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"state_counts = Counter(state_labels)\\n\",\n    \"kmeans_counts = Counter(kmeans_labels)\\n\",\n    \"M = len(state_counts)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"particle_counts = [np.sum([kmeans_counts[ii] for ii in np.where(state_labels == i)[0]]) for i in range(M)]\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"plt.subplots(figsize=(6,5))\\n\",\n    \"x = np.arange(M) + 1\\n\",\n    \"y = [state_counts[i] for i in range(M)]\\n\",\n    \"g = sns.barplot(x=x,y=y)\\n\",\n    \"\\n\",\n    \"for i in range(len(state_counts)):\\n\",\n    \"    g.text(i, y[i]*1.02, y[i], ha='center')\\n\",\n    \"plt.xlabel('State')\\n\",\n    \"plt.ylabel('Volume count')\\n\",\n    \"plt.tight_layout()\\n\",\n    \"\\n\",\n    \"if save_pdf:\\n\",\n    \"    plt.savefig('volume_counts.pdf')\\n\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"plt.subplots(figsize=(6,5))\\n\",\n    \"x = np.arange(M) + 1\\n\",\n    \"y = particle_counts\\n\",\n    \"g = sns.barplot(x=x,y=y)\\n\",\n    \"\\n\",\n    \"for i in range(len(state_counts)):\\n\",\n    \"    g.text(i, y[i]*1.02, y[i], ha='center')\\n\",\n    \"plt.xlabel('State')\\n\",\n    \"plt.ylabel('Particle count')\\n\",\n    \"plt.tight_layout()\\n\",\n    \"\\n\",\n    \"if save_pdf:\\n\",\n    \"    plt.savefig('particle_counts.pdf')\\n\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": []\n  }\n ],\n \"metadata\": {\n  \"kernelspec\": {\n   \"display_name\": \"cdrgn-3.5.4_3.11\",\n   \"language\": \"python\",\n   \"name\": \"python3\"\n  },\n  \"language_info\": {\n   \"codemirror_mode\": {\n    \"name\": \"ipython\",\n    \"version\": 3\n   },\n   \"file_extension\": \".py\",\n   \"mimetype\": \"text/x-python\",\n   \"name\": \"python\",\n   \"nbconvert_exporter\": \"python\",\n   \"pygments_lexer\": \"ipython3\",\n   \"version\": \"3.11.14\"\n  }\n },\n \"nbformat\": 4,\n \"nbformat_minor\": 4\n}\n"
  },
  {
    "path": "cryodrgn/templates/cryoDRGN_figures_template.ipynb",
    "content": "{\n \"cells\": [\n  {\n   \"cell_type\": \"markdown\",\n   \"id\": \"12d6bdad\",\n   \"metadata\": {},\n   \"source\": [\n    \"# CryoDRGN visualization and figures\\n\",\n    \"\\n\",\n    \"This jupyter notebook provides a template for regenerating and customizing cryoDRGN visualizations and figures\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"b98dcf23\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"from cryodrgn import analysis\\n\",\n    \"from cryodrgn import utils\\n\",\n    \"\\n\",\n    \"import numpy as np\\n\",\n    \"import matplotlib.pyplot as plt\\n\",\n    \"import seaborn as sns\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"id\": \"47ec8987\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Load results\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"829f0e1d\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Specify the workdir and the epoch number (1-based index) to analyze\\n\",\n    \"WORKDIR = '..' \\n\",\n    \"EPOCH = None # change me if necessary!\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"551cc751\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load z\\n\",\n    \"z = utils.load_pkl(f'{WORKDIR}/z.{EPOCH}.pkl')\\n\",\n    \"umap = utils.load_pkl(f'{WORKDIR}/analyze.{EPOCH}/umap.pkl')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"id\": \"83324d44-767e-47e2-a3c7-cab9b430fab5\",\n   \"metadata\": {},\n   \"source\": [\n    \"# Plot learning curve\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"b6ba1e22-696c-4c46-a2de-48c386ef8526\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"loss = analysis.parse_loss(f'{WORKDIR}/run.log')\\n\",\n    \"plt.figure(figsize=(4, 4))\\n\",\n    \"plt.plot(loss)\\n\",\n    \"plt.xlabel(\\\"Epoch\\\")\\n\",\n    \"plt.ylabel(\\\"Loss\\\")\\n\",\n    \"plt.axvline(x=EPOCH, linestyle=\\\"--\\\", color=\\\"black\\\", label=f\\\"Epoch {EPOCH}\\\")\\n\",\n    \"plt.legend()\\n\",\n    \"plt.tight_layout()\\n\",\n    \"#plt.savefig(f\\\"{WORKDIR}/analyze.{EPOCH}/learning_curve_epoch{EPOCH}.png\\\")\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"id\": \"9cce7848\",\n   \"metadata\": {},\n   \"source\": [\n    \"# Plot PCA\\n\",\n    \"\\n\",\n    \"Visualize the latent space by principal component analysis (PCA).\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"81518fa1\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"pc, pca = analysis.run_pca(z)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"a441bce1\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Style 1 -- Scatter\\n\",\n    \"\\n\",\n    \"plt.figure(figsize=(4,4))\\n\",\n    \"plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1,rasterized=True)\\n\",\n    \"plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\\n\",\n    \"plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\\n\",\n    \"#plt.savefig('pca_style1.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"7fe803e6\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Style 2 -- Scatter with marginals\\n\",\n    \"\\n\",\n    \"g = sns.jointplot(x=pc[:,0], y=pc[:,1], alpha=.1, s=1,rasterized=True, height=4)\\n\",\n    \"g.ax_joint.set_xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\\n\",\n    \"g.ax_joint.set_ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\\n\",\n    \"#plt.savefig('pca_style2.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"d27280eb\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Style 3 -- Hexbin/heatmap\\n\",\n    \"\\n\",\n    \"try:\\n\",\n    \"    g = sns.jointplot(x=pc[:,0], y=pc[:,1], height=4, kind='hex')\\n\",\n    \"except ZeroDivisionError:\\n\",\n    \"    print(\\\"Data too small to produce hexbins!\\\")\\n\",\n    \"plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\\n\",\n    \"plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\\n\",\n    \"#plt.savefig('pca_style3.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"id\": \"cea11ef1\",\n   \"metadata\": {},\n   \"source\": [\n    \"# Plot UMAP\\n\",\n    \"\\n\",\n    \"Visualize the latent space by Uniform Manifold Approximation and Projection (UMAP). \"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"feb9a1d1\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Style 1 -- Scatter\\n\",\n    \"\\n\",\n    \"plt.figure(figsize=(4,4))\\n\",\n    \"plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1,rasterized=True)\\n\",\n    \"plt.xticks([])\\n\",\n    \"plt.yticks([])\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\\n\",\n    \"#plt.savefig('umap_style1.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"8e5dd8a8\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Style 2 -- Scatter with marginal distributions\\n\",\n    \"\\n\",\n    \"g = sns.jointplot(x=umap[:,0], y=umap[:,1], alpha=.1, s=1,rasterized=True, height=4)\\n\",\n    \"g.ax_joint.set_xlabel('UMAP1')\\n\",\n    \"g.ax_joint.set_ylabel('UMAP2')\\n\",\n    \"#plt.savefig('umap_style2.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"dc4def2a\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Style 3 -- Hexbin / heatmap\\n\",\n    \"\\n\",\n    \"try:\\n\",\n    \"    g = sns.jointplot(x=umap[:,0], y=umap[:,1], kind='hex',height=4)\\n\",\n    \"except ZeroDivisionError:\\n\",\n    \"    print(\\\"Data too small to produce hexbins!\\\")\\n\",\n    \"g.ax_joint.set_xlabel('UMAP1')\\n\",\n    \"g.ax_joint.set_ylabel('UMAP2')\\n\",\n    \"#plt.savefig('umap_style3.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"id\": \"7cd98f8e\",\n   \"metadata\": {},\n   \"source\": [\n    \"# Plot kmeans samples\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"e992fca8\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load points\\n\",\n    \"KMEANS = None\\n\",\n    \"kmeans_ind = np.loadtxt(\\n\",\n    \"    f'{WORKDIR}/analyze.{EPOCH}/kmeans{KMEANS}/centers_ind.txt', dtype=int\\n\",\n    \")\\n\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"4f176e1f\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Default chimerax color map\\n\",\n    \"colors = analysis._get_chimerax_colors(KMEANS)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"7f171d81\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Plot kmeans on PCA\\n\",\n    \"\\n\",\n    \"f, ax = plt.subplots(figsize=(4,4))\\n\",\n    \"plt.scatter(pc[:,0], pc[:,1], alpha=.05, s=1,rasterized=True)\\n\",\n    \"plt.scatter(pc[kmeans_ind,0], pc[kmeans_ind,1], c=colors,edgecolor='black')\\n\",\n    \"labels = np.arange(len(kmeans_ind))\\n\",\n    \"centers = pc[kmeans_ind]\\n\",\n    \"for i in labels:\\n\",\n    \"    ax.annotate(str(i + 1), centers[i, 0:2] + np.array([0.1, 0.1]))\\n\",\n    \"plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\\n\",\n    \"plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\\n\",\n    \"#plt.savefig('pca_w_kmeans.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"d4071fd5\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Plot kmeans on UMAP\\n\",\n    \"\\n\",\n    \"f, ax = plt.subplots(figsize=(4,4))\\n\",\n    \"plt.scatter(umap[:,0], umap[:,1], alpha=.05, s=1,rasterized=True)\\n\",\n    \"plt.scatter(umap[kmeans_ind,0], umap[kmeans_ind,1], c=colors,edgecolor='black')\\n\",\n    \"labels = np.arange(len(kmeans_ind))\\n\",\n    \"centers = umap[kmeans_ind]\\n\",\n    \"for i in labels:\\n\",\n    \"    ax.annotate(str(i + 1), centers[i, 0:2] + np.array([0.1, 0.1]))\\n\",\n    \"plt.xticks([])\\n\",\n    \"plt.yticks([])\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\\n\",\n    \"#plt.savefig('umap_w_kmeans.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"id\": \"5a3d7052\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Plot PC traversals\\n\",\n    \"\\n\",\n    \"Visualize the PC axes traversals. By default, plot the first two PCs.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"c0576ccf\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"plt.figure(figsize=(4,4))\\n\",\n    \"plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1,rasterized=True)\\n\",\n    \"\\n\",\n    \"# 10 points, from 5th to 95th percentile of PC1 values\\n\",\n    \"t = np.linspace(np.percentile(pc[:,0],5),np.percentile(pc[:,0],95), 10, endpoint=True)\\n\",\n    \"plt.scatter(t,np.zeros(10),c='cornflowerblue',edgecolor='white')\\n\",\n    \"\\n\",\n    \"plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\\n\",\n    \"plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"de260d19\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"plt.figure(figsize=(4,4))\\n\",\n    \"plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1,rasterized=True)\\n\",\n    \"\\n\",\n    \"# 10 points, from 5th to 95th percentile of PC2 values\\n\",\n    \"t = np.linspace(np.percentile(pc[:,1],5),np.percentile(pc[:,1],95),10,endpoint=True)\\n\",\n    \"plt.scatter(np.zeros(10),t,c='cornflowerblue',edgecolor='white')\\n\",\n    \"\\n\",\n    \"plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\\n\",\n    \"plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"aefaacef\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"g = sns.jointplot(x=pc[:,0], y=pc[:,1], alpha=.1, s=1,rasterized=True, height=4)\\n\",\n    \"\\n\",\n    \"t = np.linspace(np.percentile(pc[:,0],5),np.percentile(pc[:,0],95),10,endpoint=True)\\n\",\n    \"g.ax_joint.scatter(x=t,y=np.zeros(10),c='cornflowerblue',edgecolor='white')\\n\",\n    \"\\n\",\n    \"g.ax_joint.set_xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\\n\",\n    \"g.ax_joint.set_ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\\n\",\n    \"#plt.savefig('pca_pc1_traversal.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"3785ef98\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"g = sns.jointplot(x=pc[:,0], y=pc[:,1], alpha=.1, s=1,rasterized=True, height=4)\\n\",\n    \"t = np.linspace(np.percentile(pc[:,1],5),np.percentile(pc[:,1],95),10,endpoint=True)\\n\",\n    \"g.ax_joint.scatter(x=np.zeros(10),y=t,c='cornflowerblue',edgecolor='white')\\n\",\n    \"g.ax_joint.set_xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\\n\",\n    \"g.ax_joint.set_ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\\n\",\n    \"#plt.savefig('pca_pc2_traversal.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"id\": \"2e40a6ef\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Plot UMAP \\n\",\n    \"\\n\",\n    \"Plot the PC axes traversal paths in the UMAP visualization of the latent space.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"2a62cc0e\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"z_pc1 = np.loadtxt('pc1/z_values.txt')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"5298124f\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"z_pc1_on_data, pc1_ind = analysis.get_nearest_point(z, z_pc1)\\n\",\n    \"((z_pc1_on_data - z_pc1)**2).sum(axis=1)**.5\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"1ae119ad\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"plt.figure(figsize=(4,4))\\n\",\n    \"plt.scatter(umap[:,0], umap[:,1], alpha=.05, s=1,rasterized=True)\\n\",\n    \"plt.scatter(umap[pc1_ind,0], umap[pc1_ind,1], c='cornflowerblue',edgecolor='black')\\n\",\n    \"\\n\",\n    \"plt.xticks([])\\n\",\n    \"plt.yticks([])\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\\n\",\n    \"#plt.savefig('umap_pc1_traversal.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"08d1a2a3\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"plt.figure(figsize=(4,4))\\n\",\n    \"plt.scatter(umap[:,0], umap[:,1], alpha=.05, s=1,rasterized=True)\\n\",\n    \"plt.plot(umap[pc1_ind,0], umap[pc1_ind,1], '--',c='k')\\n\",\n    \"plt.scatter(umap[pc1_ind,0], umap[pc1_ind,1], c='cornflowerblue',edgecolor='black')\\n\",\n    \"\\n\",\n    \"plt.xticks([])\\n\",\n    \"plt.yticks([])\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\\n\",\n    \"#plt.savefig('umap_pc1_traversal_v2.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"d0571e10\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"z_pc2 = np.loadtxt('pc2/z_values.txt')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"0eb0c9a0\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"z_pc2_on_data, pc2_ind = analysis.get_nearest_point(z, z_pc2)\\n\",\n    \"((z_pc2_on_data - z_pc2)**2).sum(axis=1)**.5\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"b355769f\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"plt.figure(figsize=(4,4))\\n\",\n    \"plt.scatter(umap[:,0], umap[:,1], alpha=.05, s=1,rasterized=True)\\n\",\n    \"plt.scatter(umap[pc2_ind,0], umap[pc2_ind,1], c='cornflowerblue',edgecolor='black')\\n\",\n    \"\\n\",\n    \"plt.xticks([])\\n\",\n    \"plt.yticks([])\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\\n\",\n    \"#plt.savefig('umap_pc2_traversal.pdf')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"id\": \"32a455e8\",\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"plt.figure(figsize=(4,4))\\n\",\n    \"plt.scatter(umap[:,0], umap[:,1], alpha=.05, s=1,rasterized=True)\\n\",\n    \"plt.plot(umap[pc2_ind,0], umap[pc2_ind,1], '--',c='k')\\n\",\n    \"plt.scatter(umap[pc2_ind,0], umap[pc2_ind,1], c='cornflowerblue',edgecolor='black')\\n\",\n    \"\\n\",\n    \"plt.xticks([])\\n\",\n    \"plt.yticks([])\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\\n\",\n    \"#plt.savefig('umap_pc2_traversal_v2.pdf')\"\n   ]\n  }\n ],\n \"metadata\": {\n  \"kernelspec\": {\n   \"display_name\": \"Python 3 (ipykernel)\",\n   \"language\": \"python\",\n   \"name\": \"python3\"\n  },\n  \"language_info\": {\n   \"codemirror_mode\": {\n    \"name\": \"ipython\",\n    \"version\": 3\n   },\n   \"file_extension\": \".py\",\n   \"mimetype\": \"text/x-python\",\n   \"name\": \"python\",\n   \"nbconvert_exporter\": \"python\",\n   \"pygments_lexer\": \"ipython3\",\n   \"version\": \"3.10.6\"\n  }\n },\n \"nbformat\": 4,\n \"nbformat_minor\": 5\n}\n"
  },
  {
    "path": "cryodrgn/templates/cryoDRGN_filtering_template.ipynb",
    "content": "{\n \"cells\": [\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {\n    \"scrolled\": false\n   },\n   \"source\": [\n    \"# CryoDRGN interactive filtering\\n\",\n    \"\\n\",\n    \"This jupyter notebook provides multiple methods for filtering particles based on the latent space, including:\\n\",\n    \"* clustering of the latent space (k-means or Gaussian mixture model)\\n\",\n    \"* outlier detection (Z-score)\\n\",\n    \"* interactive selection with a lasso tool\\n\",\n    \"* selection by UMAP or PC values\\n\",\n    \"\\n\",\n    \"For each method, the selected particles are tracked in the variable, `ind_selected`.\\n\",\n    \"\\n\",\n    \"Once the selection has been finalized, the selected particles are saved as a `index.pkl` file at the end of this notebook. The selected indices can be provided to cryoDRGN with the `--ind` argument to train a new model on a subset of the images or converted to `.star` file format.\\n\",\n    \"\\n\",\n    \"For more information, see the tutorial on [Notion page].\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"import pandas as pd\\n\",\n    \"import numpy as np\\n\",\n    \"import pickle\\n\",\n    \"import subprocess\\n\",\n    \"import os, sys\\n\",\n    \"\\n\",\n    \"from cryodrgn import analysis\\n\",\n    \"from cryodrgn import utils\\n\",\n    \"from cryodrgn import dataset\\n\",\n    \"from cryodrgn import ctf\\n\",\n    \"import cryodrgn.config\\n\",\n    \"                \\n\",\n    \"import matplotlib.pyplot as plt\\n\",\n    \"import seaborn as sns\\n\",\n    \"import plotly.graph_objs as go\\n\",\n    \"import plotly.offline as py\\n\",\n    \"from ipywidgets import interact, interactive, HBox, VBox\\n\",\n    \"from scipy.spatial.transform import Rotation as RR\\n\",\n    \"py.init_notebook_mode()\\n\",\n    \"from IPython.display import FileLink, FileLinks\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Enable interactive widgets\\n\",\n    \"!jupyter nbextension enable --py widgetsnbextension\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Load results\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {\n    \"scrolled\": false\n   },\n   \"outputs\": [],\n   \"source\": [\n    \"# Specify the workdir and the epoch number (1-based index) to analyze\\n\",\n    \"WORKDIR = '..' \\n\",\n    \"EPOCH = None # change me if necessary!\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"print(os.path.abspath(WORKDIR))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {\n    \"scrolled\": false\n   },\n   \"outputs\": [],\n   \"source\": [\n    \"# Load z\\n\",\n    \"with open(f'{WORKDIR}/z.{EPOCH}.pkl','rb') as f:\\n\",\n    \"    z = pickle.load(f)\\n\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load UMAP\\n\",\n    \"umap = utils.load_pkl(f'{WORKDIR}/analyze.{EPOCH}/umap.pkl')\\n\",\n    \"# or run UMAP\\n\",\n    \"# umap = analysis.run_umap(z)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load kmeans\\n\",\n    \"KMEANS = None\\n\",\n    \"kmeans_labels = utils.load_pkl(f'{WORKDIR}/analyze.{EPOCH}/kmeans{KMEANS}/labels.pkl')\\n\",\n    \"kmeans_centers = np.loadtxt(f'{WORKDIR}/analyze.{EPOCH}/kmeans{KMEANS}/centers.txt')\\n\",\n    \"# Or re-run kmeans with the desired number of classes\\n\",\n    \"#kmeans_labels, kmeans_centers = analysis.cluster_kmeans(z, 20)\\n\",\n    \"\\n\",\n    \"# Get index for on-data cluster center\\n\",\n    \"kmeans_centers, centers_ind = analysis.get_nearest_point(z, kmeans_centers)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Define helper functions\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"def invert_selection(ind_selected):\\n\",\n    \"    return np.array(sorted(set(np.arange(len(z))) - set(ind_selected)))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"def combine_selection(ind_sel1, ind_sel2, kind='union'):\\n\",\n    \"    assert kind in ('union','intersection')\\n\",\n    \"    return analysis.combine_ind(len(z), ind_sel1, ind_sel2, kind)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"def select_clusters(labels, cluster_ids):\\n\",\n    \"    return analysis.get_ind_for_cluster(labels, cluster_ids)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"def save_selection(path, index):\\n\",\n    \"    if ind_orig is not None:\\n\",\n    \"        print('Converting to original .mrcs indices')\\n\",\n    \"        print(f\\\"{index} -- {N_orig} -- {ind_orig}\\\")\\n\",\n    \"        index = analysis.convert_original_indices(index, N_orig, ind_orig)\\n\",\n    \"    utils.save_pkl(index, path)\\n\",\n    \"    print(f'Wrote {os.path.abspath(path)}')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Load dataset\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load configuration file\\n\",\n    \"config = cryodrgn.config.load(f'{WORKDIR}/config.yaml')\\n\",\n    \"print(config)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load poses\\n\",\n    \"if \\\"poses\\\" not in config['dataset_args'] or config['dataset_args']['do_pose_sgd']:\\n\",\n    \"    pose_pkl = f'{WORKDIR}/pose.{EPOCH}.pkl'\\n\",\n    \"    with open(pose_pkl,'rb') as f:\\n\",\n    \"        rot, trans = pickle.load(f)\\n\",\n    \"else:\\n\",\n    \"    pose_pkl = config['dataset_args']['poses']\\n\",\n    \"    rot, trans = utils.load_pkl(pose_pkl)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Convert rotation matrices to euler angles\\n\",\n    \"euler = RR.from_matrix(rot).as_euler('zyz', degrees=True)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load index filter\\n\",\n    \"ind_orig = config['dataset_args']['ind']\\n\",\n    \"if ind_orig is not None:\\n\",\n    \"    ind_orig = utils.load_pkl(ind_orig)\\n\",\n    \"    if len(rot) > len(ind_orig):\\n\",\n    \"        print(f'Filtering poses from {len(rot)} to {len(ind_orig)}')\\n\",\n    \"        rot = rot[ind_orig]\\n\",\n    \"        trans = trans[ind_orig]\\n\",\n    \"        euler = euler[ind_orig]\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# load input particles; we can look at the \\n\",\n    \"particles = dataset.ImageDataset(\\n\",\n    \"    config['dataset_args']['particles'], lazy=True, ind=ind_orig,\\n\",\n    \"    datadir=config['dataset_args']['datadir']\\n\",\n    \")\\n\",\n    \"N_orig = particles.src.orig_n\\n\",\n    \"\\n\",\n    \"# particles object can be filtered manually as well\\n\",\n    \"# (e.g. to retrieve individual particles)\\n\",\n    \"\\n\",\n    \"# if ind_orig is not None:\\n\",\n    \"#    print(f'Filtering particles from {len(particles)} to {len(ind_orig)}')\\n\",\n    \"#    particles = [particles[int(i)][0, ...] for i in ind_orig]\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load CTF\\n\",\n    \"if \\\"ctf\\\" in config['dataset_args'] and config['dataset_args']['ctf'] is not None:\\n\",\n    \"    ctf_params = utils.load_pkl(config['dataset_args']['ctf'])\\n\",\n    \"    if ind_orig is not None:\\n\",\n    \"        print(f'Filtering ctf parameters from {len(ctf_params)} to {len(ind_orig)}')\\n\",\n    \"        ctf_params = ctf_params[ind_orig]\\n\",\n    \"    ctf.print_ctf_params(ctf_params[0])\\n\",\n    \"else:\\n\",\n    \"    ctf_params = None\\n\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### View pose distribution\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# rotations\\n\",\n    \"analysis.plot_euler(euler[:,0],euler[:,1], euler[:,2])\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# translations\\n\",\n    \"sns.jointplot(x=trans[:,0],\\n\",\n    \"              y=trans[:,1],\\n\",\n    \"              kind='hex').set_axis_labels('tx (fraction)','ty (fraction)')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Learning curve\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"loss = analysis.parse_loss(f'{WORKDIR}/run.log')\\n\",\n    \"plt.plot(loss)\\n\",\n    \"plt.xlabel(\\\"Epoch\\\")\\n\",\n    \"plt.ylabel(\\\"Loss\\\")\\n\",\n    \"plt.axvline(x=EPOCH, linestyle=\\\"--\\\", color=\\\"black\\\", label=f\\\"Epoch {EPOCH}\\\")\\n\",\n    \"plt.legend()\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### PCA\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"pc, pca = analysis.run_pca(z)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"g = sns.jointplot(x=pc[:,0], y=pc[:,1], alpha=.1, s=1)\\n\",\n    \"g.set_axis_labels('PC1', 'PC2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"g = sns.jointplot(x=pc[:,0], y=pc[:,1], kind='hex')\\n\",\n    \"g.set_axis_labels('PC1', 'PC2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"plt.bar(np.arange(z.shape[1])+1,pca.explained_variance_ratio_)\\n\",\n    \"plt.xticks(np.arange(z.shape[1])+1)\\n\",\n    \"plt.xlabel('PC')\\n\",\n    \"plt.ylabel('explained variance')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### UMAP\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"g = sns.jointplot(x=umap[:,0], y=umap[:,1], alpha=.1, s=1)\\n\",\n    \"g.set_axis_labels('UMAP1', 'UMAP2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"g = sns.jointplot(x=umap[:,0], y=umap[:,1], kind='hex')\\n\",\n    \"g.set_axis_labels('UMAP1', 'UMAP2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# Filter by clustering\\n\",\n    \"\\n\",\n    \"Select particles based on k-means cluster labels or GMM cluster labels\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### View K-means clusters\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Optionally, re-run kmeans with the desired number of classes\\n\",\n    \"#K = 20\\n\",\n    \"#kmeans_labels, kmeans_centers = analysis.cluster_kmeans(z, K)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"K = len(set(kmeans_labels))\\n\",\n    \"c = pca.transform(kmeans_centers) # transform to view with PCs\\n\",\n    \"analysis.plot_by_cluster(pc[:,0], pc[:,1], K, \\n\",\n    \"                         kmeans_labels, \\n\",\n    \"                         centers=c,\\n\",\n    \"                         annotate=True)\\n\",\n    \"plt.xlabel('PC1')\\n\",\n    \"plt.ylabel('PC2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"fig, ax = analysis.plot_by_cluster_subplot(pc[:,0], pc[:,1], K, \\n\",\n    \"                            kmeans_labels)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"analysis.plot_by_cluster(umap[:,0], umap[:,1], K, \\n\",\n    \"                         kmeans_labels, \\n\",\n    \"                         centers_ind=centers_ind,\\n\",\n    \"                         annotate=True)\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"fig, ax = analysis.plot_by_cluster_subplot(umap[:,0], umap[:,1], K, \\n\",\n    \"                            kmeans_labels)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"**Select particles based on k-means clustering**\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"cluster_ids = [1,3] # set clusters to select, 1 and 3 in this example\\n\",\n    \"ind_selected = select_clusters(kmeans_labels, cluster_ids)\\n\",\n    \"ind_selected_not = invert_selection(ind_selected)\\n\",\n    \"print('Selected indices:')\\n\",\n    \"print(ind_selected)\\n\",\n    \"print('Number of selected points:')\\n\",\n    \"print(len(ind_selected))\\n\",\n    \"print('Number of unselected points:')\\n\",\n    \"print(len(ind_selected_not))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# View PCA\\n\",\n    \"plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(pc[ind_selected,0], pc[ind_selected,1], alpha=.1, s=1)\\n\",\n    \"plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\\n\",\n    \"plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# View umap\\n\",\n    \"plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(umap[ind_selected,0], umap[ind_selected,1], alpha=.1, s=1)\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### GMM-clustering\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"G = 3 # or change to desired cluster number\\n\",\n    \"random_state = np.random.randint(100000) # sample random integer\\n\",\n    \"print(f'Random state: {random_state}')\\n\",\n    \"gmm_labels, gmm_centers = analysis.cluster_gmm(z, G, random_state=random_state)\\n\",\n    \"gmm_centers, gmm_centers_ind = analysis.get_nearest_point(z, gmm_centers)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"analysis.plot_by_cluster(pc[:,0], pc[:,1], G, \\n\",\n    \"                         gmm_labels, \\n\",\n    \"                         centers_ind=gmm_centers_ind,\\n\",\n    \"                         annotate=True)\\n\",\n    \"plt.xlabel('PC1')\\n\",\n    \"plt.ylabel('PC2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"fig, ax = analysis.plot_by_cluster_subplot(pc[:,0], pc[:,1], G, gmm_labels)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"analysis.plot_by_cluster(umap[:,0], umap[:,1], G, \\n\",\n    \"                         gmm_labels, \\n\",\n    \"                         centers_ind=gmm_centers_ind,\\n\",\n    \"                         annotate=True)\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"fig, ax = analysis.plot_by_cluster_subplot(umap[:,0], umap[:,1], G, gmm_labels)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"**Select particles based on GMM-means clustering**\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"cluster_ids = [0,2] # set clusters to select, 0 and 2 in this example\\n\",\n    \"ind_selected = select_clusters(gmm_labels, cluster_ids)\\n\",\n    \"ind_selected_not = invert_selection(ind_selected)\\n\",\n    \"print('Selected indices:')\\n\",\n    \"print(ind_selected)\\n\",\n    \"print('Number of selected points:')\\n\",\n    \"print(len(ind_selected))\\n\",\n    \"print('Number of unselected points:')\\n\",\n    \"print(len(ind_selected_not))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# View PCA\\n\",\n    \"plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(pc[ind_selected,0], pc[ind_selected,1], alpha=.1, s=1)\\n\",\n    \"plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\\n\",\n    \"plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# View umap\\n\",\n    \"plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(umap[ind_selected,0], umap[ind_selected,1], alpha=.1, s=1)\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# Filter outlier particles\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Compute magnitude of latent encodings\\n\",\n    \"znorm = np.sum(z**2,axis=1)**.5\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Distribution of ||z||\\n\",\n    \"sns.distplot(znorm, kde=False)\\n\",\n    \"plt.xlabel('||z||')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# By default, identify particles with ||z|| 2 std deviations above mean\\n\",\n    \"zscore = 2\\n\",\n    \"thresh = znorm.mean()+zscore*znorm.std()\\n\",\n    \"print(f'Mean: {znorm.mean()}, Std: {znorm.std()}, Selected threshold: {thresh}')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"ind_outliers = np.where(znorm >= thresh)[0]\\n\",\n    \"ind_outliers_not = invert_selection(ind_outliers)\\n\",\n    \"\\n\",\n    \"print('Selected indices:')\\n\",\n    \"print(ind_outliers)\\n\",\n    \"print('Number of selected points:')\\n\",\n    \"print(len(ind_outliers))\\n\",\n    \"print('Number of unselected points:')\\n\",\n    \"print(len(ind_outliers_not))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"g = sns.distplot(znorm, kde=False)\\n\",\n    \"plt.axvline(x=thresh)\\n\",\n    \"plt.xlabel('||z||')\\n\",\n    \"plt.title('Magnitude of particle latent encodings')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# View PCA\\n\",\n    \"plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(pc[ind_outliers,0], pc[ind_outliers,1], alpha=.1, s=1)\\n\",\n    \"plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\\n\",\n    \"plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\\n\",\n    \"plt.title(f'Particles with ||z|| > {thresh}')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# View UMAP\\n\",\n    \"plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(umap[ind_outliers,0], umap[ind_outliers,1], alpha=.1, s=1)\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\\n\",\n    \"plt.title(f'Particles with ||z|| > {thresh}')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Assign variables for viz/saving cells at the end of the notebook\\n\",\n    \"ind_selected = ind_outliers\\n\",\n    \"ind_selected_not = ind_outliers_not\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# Interactive visualization\\n\",\n    \"\\n\",\n    \"Interactive visualization of the latent encodings for the trained model. Each point represents a particle image of the dataset. The hover text includes the index of the image in the particle stack. \"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load data into a pandas dataframe\\n\",\n    \"df = analysis.load_dataframe(z=z, \\n\",\n    \"                             pc=pc, \\n\",\n    \"                             euler=euler, \\n\",\n    \"                             trans=trans, \\n\",\n    \"                             labels=kmeans_labels, \\n\",\n    \"                             umap=umap,\\n\",\n    \"                             df1=ctf_params[:,2] if ctf_params is not None else None,\\n\",\n    \"                             df2=ctf_params[:,3] if ctf_params is not None else None,\\n\",\n    \"                             dfang=ctf_params[:,4] if ctf_params is not None else None,\\n\",\n    \"                             phase=ctf_params[:,8] if ctf_params is not None else None,\\n\",\n    \"                             znorm=znorm)\\n\",\n    \"df.head()\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Interactive selection\\n\",\n    \"\\n\",\n    \"The next two cells contain helper code to select particles using an interactive lasso tool. \\n\",\n    \"\\n\",\n    \"1. In the first cell, select points with the lasso tool. The table widget is dynamically updated with the most recent selection's indices. \\n\",\n    \"2. Then once you've finalized your selection, **run the next cell** to save the particle indices for downstream analysis/viz.\\n\",\n    \"\\n\",\n    \"(Double click to clear selection)\\n\",\n    \"\\n\",\n    \"You can also use our interactive command line tool `cryodrgn filter $WORKDIR` for selecting particles.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"widget, fig, ind_table = analysis.ipy_plot_interactive(df)\\n\",\n    \"VBox((widget,fig,ind_table))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"ind_selected = ind_table.data[0].cells.values[0] # save table values\\n\",\n    \"ind_selected = np.array(ind_selected)\\n\",\n    \"ind_selected_not = invert_selection(ind_selected)\\n\",\n    \"\\n\",\n    \"print('Selected indices:')\\n\",\n    \"print(ind_selected)\\n\",\n    \"print('Number of selected points:')\\n\",\n    \"print(len(ind_selected))\\n\",\n    \"print('Number of unselected points:')\\n\",\n    \"print(len(ind_selected_not))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# View PCA\\n\",\n    \"plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(pc[ind_selected,0], pc[ind_selected,1], alpha=.1, s=1)\\n\",\n    \"plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\\n\",\n    \"plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# View umap\\n\",\n    \"plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(umap[ind_selected,0], umap[ind_selected,1], alpha=.1, s=1)\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# UMAP/PC selection\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load data into a pandas dataframe\\n\",\n    \"df = analysis.load_dataframe(z=z, \\n\",\n    \"                             pc=pc, \\n\",\n    \"                             euler=euler, \\n\",\n    \"                             trans=trans, \\n\",\n    \"                             labels=kmeans_labels, \\n\",\n    \"                             umap=umap,\\n\",\n    \"                             df1=ctf_params[:,2] if ctf_params is not None else None,\\n\",\n    \"                             df2=ctf_params[:,3] if ctf_params is not None else None,\\n\",\n    \"                             dfang=ctf_params[:,4] if ctf_params is not None else None,\\n\",\n    \"                             phase=ctf_params[:,8] if ctf_params is not None else None)\\n\",\n    \"df.head()\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Selection by UMAP/PC values\\n\",\n    \"\\n\",\n    \"In the next cell, you can select different indexes using UMAP or PC values. Change the values in the selection, and add more selections if necessary. The default is UMAP1 and UMAP2, you can change that by changing the 'UMAP1' by your desired field (e.g. PC1).\\n\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# 1 selection\\n\",\n    \"ind_selected1 = df.index[(df['UMAP1'] >= -5) & (df['UMAP1'] <= 5) & (df['UMAP2'] >= -5) & (df['UMAP2'] <= 5)]\\n\",\n    \"ind_selected1 = np.array(ind_selected1)\\n\",\n    \"ind_selected = ind_selected1\\n\",\n    \"# 2 selections\\n\",\n    \"#ind_selected2 = df.index[(df['UMAP1'] >= -5) & (df['UMAP1'] <= 5) & (df['UMAP2'] >= -5) & (df['UMAP2'] <= 5)]\\n\",\n    \"#ind_selected2 = np.array(ind_selected2)\\n\",\n    \"#ind_selected = np.append(ind_selected1, ind_selected2)\\n\",\n    \"#ind_selected = np.unique(ind_selected)\\n\",\n    \"# 3 selections\\n\",\n    \"#ind_selected3 = df.index[(df['UMAP1'] >= -5) & (df['UMAP1'] <= 5) & (df['UMAP2'] >= -5) & (df['UMAP2'] <= 5)]\\n\",\n    \"#ind_selected3 = np.array(ind_selected3)\\n\",\n    \"#ind_selected = np.append(ind_selected, ind_selected3)\\n\",\n    \"#ind_selected = np.unique(ind_selected)\\n\",\n    \"\\n\",\n    \"ind_selected_not = invert_selection(ind_selected)\\n\",\n    \"\\n\",\n    \"print('Selected indices:')\\n\",\n    \"print(ind_selected)\\n\",\n    \"print('Number of selected points:')\\n\",\n    \"print(len(ind_selected))\\n\",\n    \"print('Number of unselected points:')\\n\",\n    \"print(len(ind_selected_not))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# View PCA\\n\",\n    \"plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(pc[ind_selected,0], pc[ind_selected,1], alpha=.1, s=1)\\n\",\n    \"plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\\n\",\n    \"plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# View umap\\n\",\n    \"plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(umap[ind_selected,0], umap[ind_selected,1], alpha=.1, s=1)\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# View particles\\n\",\n    \"\\n\",\n    \"View images from selected particles\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# or set to custom selection\\n\",\n    \"particle_ind = list(ind_selected) or np.random.choice(range(len(particles)),\\n\",\n    \"                                                      9, replace=False)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Choose 9 particles to view at random\\n\",\n    \"if len(particle_ind) > 9:\\n\",\n    \"    ind_subset9 = np.random.choice(particle_ind, 9, replace=False)\\n\",\n    \"else: \\n\",\n    \"    ind_subset9 = particle_ind\\n\",\n    \"\\n\",\n    \"print(ind_subset9)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"p = [particles[int(ii)][\\\"y\\\"][0, ...] for ii in ind_subset9]\\n\",\n    \"_ = analysis.plot_projections(p, ind_subset9)\\n\",\n    \"\\n\",\n    \"plt.figure()\\n\",\n    \"plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(umap[ind_subset9,0], umap[ind_subset9,1], color='k')\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# Save selection\\n\",\n    \"\\n\",\n    \"Save the particle indices for the selected (`ind_selected`) and unselected particles (`ind_selected_not`) as a .pkl file for downstream processing in cryoDRGN or with other tools.\\n\",\n    \"\\n\",\n    \"Rename the paths as desired. Note that the indices will be automatically converted if the current cryoDRGN training run has already been filtered (`ind_orig` loaded in an earlier cell).\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Set selection as either the kept or bad particles (for file naming purposes)\\n\",\n    \"ind_keep = ind_selected # or ind_selected_not\\n\",\n    \"ind_bad = ind_selected_not # or ind_selected\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# View PCA\\n\",\n    \"plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(pc[ind_keep,0], pc[ind_keep,1], alpha=.1, s=1)\\n\",\n    \"plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\\n\",\n    \"plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# View UMAP\\n\",\n    \"plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(umap[ind_keep,0], umap[ind_keep,1], alpha=.1, s=1)\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"print('Kept particle indices:')\\n\",\n    \"print(ind_keep)\\n\",\n    \"print('Number of kept particles:')\\n\",\n    \"print(len(ind_keep))\\n\",\n    \"print('Number of bad particles:')\\n\",\n    \"print(len(ind_bad))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"if len(ind_keep):\\n\",\n    \"    # Path to save index .pkl for selected particles\\n\",\n    \"    SAVE_PATH = f'{WORKDIR}/ind_keep.{len(ind_keep)}_particles.pkl'\\n\",\n    \"    save_selection(SAVE_PATH, ind_keep)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"if len(ind_bad):\\n\",\n    \"    # Path to save index .pkl for non-selected particles\\n\",\n    \"    SAVE_PATH = f'{WORKDIR}/ind_bad.{len(ind_bad)}_particles.pkl'\\n\",\n    \"    save_selection(SAVE_PATH, ind_bad)\"\n   ]\n  }\n ],\n \"metadata\": {\n  \"kernelspec\": {\n   \"display_name\": \"Python 3 (ipykernel)\",\n   \"language\": \"python\",\n   \"name\": \"python3\"\n  },\n  \"language_info\": {\n   \"codemirror_mode\": {\n    \"name\": \"ipython\",\n    \"version\": 3\n   },\n   \"file_extension\": \".py\",\n   \"mimetype\": \"text/x-python\",\n   \"name\": \"python\",\n   \"nbconvert_exporter\": \"python\",\n   \"pygments_lexer\": \"ipython3\",\n   \"version\": \"3.9.13\"\n  }\n },\n \"nbformat\": 4,\n \"nbformat_minor\": 2\n}\n"
  },
  {
    "path": "cryodrgn/templates/cryoDRGN_viz_template.ipynb",
    "content": "{\n \"cells\": [\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {\n    \"scrolled\": false\n   },\n   \"source\": [\n    \"# CryoDRGN visualization and analysis\\n\",\n    \"\\n\",\n    \"This jupyter notebook provides a template for analyzing cryoDRGN results, including:\\n\",\n    \"* latent space visualization with PCA/UMAP\\n\",\n    \"* clustering\\n\",\n    \"* interactive visualization of the latent space, imaging, and pose parameters\\n\",\n    \"* interactive selection of particle images from the latent space\\n\",\n    \"* interactive generation of volumes from the latent space\\n\",\n    \"\\n\",\n    \"Note that this is a simple template for data analysis, and not a polished UI. Experience with Python/Pandas is recommended.\\n\",\n    \"\\n\",\n    \"This notebook assumes that the latent variable dimension is > 1 (e.g. multidimensional plotting).\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"import numpy as np\\n\",\n    \"import pickle\\n\",\n    \"import os\\n\",\n    \"\\n\",\n    \"from cryodrgn import analysis\\n\",\n    \"from cryodrgn import utils\\n\",\n    \"from cryodrgn import dataset\\n\",\n    \"from cryodrgn import ctf\\n\",\n    \"from cryodrgn import config\\n\",\n    \"                \\n\",\n    \"import matplotlib.pyplot as plt\\n\",\n    \"import plotly.offline as py\\n\",\n    \"from ipywidgets import VBox\\n\",\n    \"from scipy.spatial.transform import Rotation as RR\\n\",\n    \"py.init_notebook_mode()\\n\",\n    \"from IPython.display import FileLinks\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Enable interactive widgets\\n\",\n    \"!jupyter nbextension enable --py widgetsnbextension\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Load results\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {\n    \"scrolled\": false\n   },\n   \"outputs\": [],\n   \"source\": [\n    \"# Specify the workdir and the epoch number (1-based index) to analyze\\n\",\n    \"WORKDIR = '..' \\n\",\n    \"EPOCH = None # change me if necessary!\\n\",\n    \"print(os.path.abspath(WORKDIR))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {\n    \"scrolled\": false\n   },\n   \"outputs\": [],\n   \"source\": [\n    \"# Load UMAP\\n\",\n    \"umap = utils.load_pkl(f'{WORKDIR}/analyze.{EPOCH}/umap.pkl')\\n\",\n    \"# or run UMAP\\n\",\n    \"# umap = analysis.run_umap(z)\\n\",\n    \"\\n\",\n    \"# Load z\\n\",\n    \"with open(f'{WORKDIR}/z.{EPOCH}.pkl','rb') as f:\\n\",\n    \"    z = pickle.load(f)\\n\",\n    \"\\n\",\n    \"# Load kmeans\\n\",\n    \"KMEANS = None\\n\",\n    \"kmeans_labels = utils.load_pkl(f'{WORKDIR}/analyze.{EPOCH}/kmeans{KMEANS}/labels.pkl')\\n\",\n    \"kmeans_centers = np.loadtxt(f'{WORKDIR}/analyze.{EPOCH}/kmeans{KMEANS}/centers.txt')\\n\",\n    \"# Or re-run kmeans with the desired number of classes\\n\",\n    \"#kmeans_labels, kmeans_centers = analysis.cluster_kmeans(z, 20)\\n\",\n    \"\\n\",\n    \"# Get index for on-data cluster center\\n\",\n    \"kmeans_centers, centers_ind = analysis.get_nearest_point(z, kmeans_centers)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Load dataset\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load configuration file\\n\",\n    \"config = config.load(f'{WORKDIR}/config.yaml')\\n\",\n    \"print(config)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load poses\\n\",\n    \"if \\\"poses\\\" not in config[\\\"dataset_args\\\"] or config['dataset_args']['do_pose_sgd']:\\n\",\n    \"    pose_pkl = f'{WORKDIR}/pose.{EPOCH}.pkl'\\n\",\n    \"    with open(pose_pkl,'rb') as f:\\n\",\n    \"        rot, trans = pickle.load(f)\\n\",\n    \"else:\\n\",\n    \"    pose_pkl = config['dataset_args']['poses']\\n\",\n    \"    rot, trans = utils.load_pkl(pose_pkl)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Convert rotation matrices to euler angles\\n\",\n    \"euler = RR.from_matrix(rot).as_euler('zyz', degrees=True)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load index filter\\n\",\n    \"ind_orig = config['dataset_args']['ind']\\n\",\n    \"if ind_orig is not None:\\n\",\n    \"    ind_orig = utils.load_pkl(ind_orig)\\n\",\n    \"    if len(rot) > len(ind_orig):\\n\",\n    \"        print(f'Filtering poses from {len(rot)} to {len(ind_orig)}')\\n\",\n    \"        rot = rot[ind_orig]\\n\",\n    \"        trans = trans[ind_orig]\\n\",\n    \"        euler = euler[ind_orig]\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# load input particles, first time just to get total number of particles\\n\",\n    \"particles = dataset.ImageDataset(\\n\",\n    \"    config['dataset_args']['particles'], lazy=True, ind=ind_orig,\\n\",\n    \"    datadir=config['dataset_args']['datadir']\\n\",\n    \")\\n\",\n    \"N_orig = particles.src.orig_n\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load CTF\\n\",\n    \"if \\\"ctf\\\" in config['dataset_args'] and config['dataset_args']['ctf'] is not None:\\n\",\n    \"    ctf_params = utils.load_pkl(config['dataset_args']['ctf'])\\n\",\n    \"    if ind_orig is not None:\\n\",\n    \"        print(f'Filtering ctf parameters from {len(ctf_params)} to {len(ind_orig)}')\\n\",\n    \"        ctf_params = ctf_params[ind_orig]\\n\",\n    \"    ctf.print_ctf_params(ctf_params[0])\\n\",\n    \"else:\\n\",\n    \"    ctf_params = None\\n\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### PCA\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"pc, pca = analysis.run_pca(z)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# Interactive visualization\\n\",\n    \"\\n\",\n    \"Interactive visualization of the latent encodings for the trained model. Each point represents a particle image of the dataset. The hover text includes the index of the image in the particle stack. \"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Load into pandas dataframe\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Load data into a pandas dataframe\\n\",\n    \"df = analysis.load_dataframe(z=z, \\n\",\n    \"                             pc=pc, \\n\",\n    \"                             euler=euler, \\n\",\n    \"                             trans=trans, \\n\",\n    \"                             labels=kmeans_labels, \\n\",\n    \"                             umap=umap,\\n\",\n    \"                             df1=ctf_params[:,2] if ctf_params is not None else None,\\n\",\n    \"                             df2=ctf_params[:,3] if ctf_params is not None else None,\\n\",\n    \"                             dfang=ctf_params[:,4] if ctf_params is not None else None,\\n\",\n    \"                             phase=ctf_params[:,8] if ctf_params is not None else None)\\n\",\n    \"df.head()\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Annotated points correspond to kmeans cluster centers\\n\",\n    \"widget, fig = analysis.ipy_plot_interactive_annotate(df,centers_ind)\\n\",\n    \"VBox((widget,fig))\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# Interactive selection\\n\",\n    \"\\n\",\n    \"The next two cells contain helper code to select particles using an interactive lasso tool. \\n\",\n    \"\\n\",\n    \"1. In the first cell, select points with the lasso tool. The table widget is dynamically updated with the most recent selection's indices. \\n\",\n    \"2. Then once you've finalized your selection, use the next cell to save the particle indices for downstream analysis/viz.\\n\",\n    \"\\n\",\n    \"(Double click to clear selection)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"widget, fig, ind_table = analysis.ipy_plot_interactive(df)\\n\",\n    \"VBox((widget,fig,ind_table))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"ind_selected = ind_table.data[0].cells.values[0] # save table values\\n\",\n    \"ind_selected = np.array(ind_selected)\\n\",\n    \"ind_selected_not = np.array(sorted(set(np.arange(len(df))) - set(ind_selected)))\\n\",\n    \"\\n\",\n    \"print('Selected indices:')\\n\",\n    \"print(ind_selected)\\n\",\n    \"print('Number of selected points:')\\n\",\n    \"print(len(ind_selected))\\n\",\n    \"print('Number of unselected points:')\\n\",\n    \"print(len(ind_selected_not))\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### Visualize selected subset\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# View PCA\\n\",\n    \"plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(pc[ind_selected,0], pc[ind_selected,1], alpha=.1, s=1)\\n\",\n    \"plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\\n\",\n    \"plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# View umap\\n\",\n    \"plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\\n\",\n    \"plt.scatter(umap[ind_selected,0], umap[ind_selected,1], alpha=.1, s=1)\\n\",\n    \"plt.xlabel('UMAP1')\\n\",\n    \"plt.ylabel('UMAP2')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Subset of dataframe\\n\",\n    \"df_sub = df.loc[ind_selected]\\n\",\n    \"df_sub_not = df.loc[ind_selected_not]\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {\n    \"scrolled\": true\n   },\n   \"outputs\": [],\n   \"source\": [\n    \"# View pose distribution\\n\",\n    \"analysis.plot_euler(df_sub.theta, df_sub.phi, df_sub.psi)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"widget, fig, ind_table = analysis.ipy_plot_interactive(df_sub)\\n\",\n    \"VBox((widget,fig,ind_table))\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# View particles\\n\",\n    \"\\n\",\n    \"View images at selected points in latent space\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# or set to custom selection\\n\",\n    \"particle_ind = list(ind_selected) or np.random.choice(range(len(particles)),\\n\",\n    \"                                                      9, replace=False)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# choose 9 particles to view at random\\n\",\n    \"if len(particle_ind) > 9:\\n\",\n    \"    ind_subset9 = np.random.choice(particle_ind, 9, replace=False)\\n\",\n    \"else: \\n\",\n    \"    ind_subset9 = particle_ind\\n\",\n    \"print(ind_subset9)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"p = [particles[int(ii)][\\\"y\\\"][0, ...] for ii in ind_subset9]\\n\",\n    \"analysis.plot_projections(p, ind_subset9)\\n\",\n    \"widget, fig = analysis.ipy_plot_interactive_annotate(df, ind_subset9, opacity=.1)\\n\",\n    \"VBox((widget,fig))\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# Generate volumes\\n\",\n    \"\\n\",\n    \"Generate volumes at selected points in latent space\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"vol_ind = [] # ADD INDICES HERE\\n\",\n    \"print(vol_ind)\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"widget, fig = analysis.ipy_plot_interactive_annotate(df, vol_ind, opacity=.1)\\n\",\n    \"VBox((widget,fig))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"def get_outdir():\\n\",\n    \"    '''Helper function to get a clean directory to save volumes'''\\n\",\n    \"    for i in range(100000):\\n\",\n    \"        outdir = f'reconstruct_{i:06d}'\\n\",\n    \"        if os.path.exists(outdir): continue\\n\",\n    \"        else: break\\n\",\n    \"    return outdir\\n\",\n    \"\\n\",\n    \"def generate_volumes(zvalues, outdir, **kwargs):\\n\",\n    \"    '''Helper function to call cryodrgn eval_vol and generate new volumes'''\\n\",\n    \"    if not os.path.exists(outdir):\\n\",\n    \"        os.mkdir(outdir)\\n\",\n    \"    np.savetxt(f'{outdir}/zfile.txt', zvalues)\\n\",\n    \"    analysis.gen_volumes(f'{WORKDIR}/weights.{EPOCH}.pkl',\\n\",\n    \"                         f'{WORKDIR}/config.yaml',\\n\",\n    \"                         f'{outdir}/zfile.txt',\\n\",\n    \"                         f'{outdir}', **kwargs)\\n\",\n    \"    return FileLinks(f'{outdir}/')\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Get a unique output directory, or define your own\\n\",\n    \"outdir = get_outdir()\\n\",\n    \"print(os.path.abspath(outdir))\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {\n    \"collapsed\": true\n   },\n   \"outputs\": [],\n   \"source\": [\n    \"# Modify any defaults for volume generation -- see `cryodrgn eval_vol -h` for details \\n\",\n    \"Apix = 1 # Set to volume pixel size\\n\",\n    \"flip = False # Hand flip?\\n\",\n    \"invert = False # Invert contrast?\\n\",\n    \"downsample = None # Set to smaller box size if desired\\n\",\n    \"cuda = None # specify cuda device\\n\",\n    \"\\n\",\n    \"generate_volumes(z[vol_ind], outdir, Apix=Apix, flip=flip,\\n\",\n    \"                 downsample=downsample, invert=invert)\\n\"\n   ]\n  }\n ],\n \"metadata\": {\n  \"kernelspec\": {\n   \"display_name\": \"Python 3 (ipykernel)\",\n   \"language\": \"python\",\n   \"name\": \"python3\"\n  },\n  \"language_info\": {\n   \"codemirror_mode\": {\n    \"name\": \"ipython\",\n    \"version\": 3\n   },\n   \"file_extension\": \".py\",\n   \"mimetype\": \"text/x-python\",\n   \"name\": \"python\",\n   \"nbconvert_exporter\": \"python\",\n   \"pygments_lexer\": \"ipython3\",\n   \"version\": \"3.8.12\"\n  }\n },\n \"nbformat\": 4,\n \"nbformat_minor\": 2\n}\n"
  },
  {
    "path": "cryodrgn/utils.py",
    "content": "\"\"\"Utility functions shared between various cryoDRGN operations and commands.\"\"\"\n\nfrom collections.abc import Hashable\nimport functools\nimport os\nimport subprocess\nimport pickle\nimport yaml\nimport logging\nimport re\nfrom typing import Tuple, Union\nimport numpy as np\nimport torch\nimport igraph as ig\n\nfrom cryodrgn import fft\n\nlogger = logging.getLogger(__name__)\n\n\ndef get_igraph_from_adjacency(adjacency):\n    sources, targets = adjacency.nonzero()\n    weights = (adjacency[sources, targets]).A.ravel()\n    g = ig.Graph(directed=False)\n    g.add_vertices(adjacency.shape[0])  # this adds adjacency.shape[0] vertices\n    g.add_edges(list(zip(sources, targets)))\n    g.es[\"weight\"] = weights\n    return g\n\n\ndef meshgrid_2d(lo, hi, n, endpoint=False):\n    \"\"\"\n    Torch-compatible implementation of:\n    np.meshgrid(\n            np.linspace(-0.5, 0.5, D, endpoint=endpoint),\n            np.linspace(-0.5, 0.5, D, endpoint=endpoint),\n        )\n    Torch doesn't support the 'endpoint' argument (always assumed True)\n    and the behavior of torch.meshgrid is different unless the 'indexing' argument is supplied.\n    \"\"\"\n    if endpoint:\n        values = torch.linspace(lo, hi, n)\n    else:\n        values = torch.linspace(lo, hi, n + 1)[:-1]\n\n    return torch.meshgrid(values, values, indexing=\"xy\")\n\n\nclass memoized(object):\n    \"\"\"Decorator. Caches a function's return value each time it is called.\n    If called later with the same arguments, the cached value is returned\n    (not reevaluated).\n    \"\"\"\n\n    def __init__(self, func):\n        self.func = func\n        self.cache = {}\n\n    def __call__(self, *args):\n        if not isinstance(args, Hashable):\n            # uncacheable. a list, for instance.\n            # better to not cache than blow up.\n            return self.func(*args)\n        if args in self.cache:\n            return self.cache[args]\n        else:\n            value = self.func(*args)\n            self.cache[args] = value\n            return value\n\n    def __repr__(self):\n        \"\"\"Return the function's docstring.\"\"\"\n        return self.func.__doc__\n\n    def __get__(self, obj, objtype):\n        \"\"\"Support instance methods.\"\"\"\n        return functools.partial(self.__call__, obj)\n\n\ndef load_pkl(pkl: str):\n    with open(pkl, \"rb\") as f:\n        x = pickle.load(f)\n    return x\n\n\ndef save_pkl(data, out_pkl: str, mode: str = \"wb\") -> None:\n    if mode == \"wb\" and os.path.exists(out_pkl):\n        logger.warning(f\"Warning: {out_pkl} already exists. Overwriting.\")\n    with open(out_pkl, mode) as f:\n        pickle.dump(data, f)  # type: ignore\n\n\ndef load_yaml(yamlfile: str):\n    with open(yamlfile, \"r\") as f:\n        return yaml.safe_load(f)\n\n\ndef save_yaml(data, out_yamlfile: str, mode: str = \"w\"):\n    if mode == \"w\" and os.path.exists(out_yamlfile):\n        logger.warning(f\"Warning: {out_yamlfile} already exists. Overwriting.\")\n    with open(out_yamlfile, mode) as f:\n        yaml.dump(data, f)\n\n\ndef create_basedir(out: str) -> None:\n    \"\"\"Create the parent directory of a path if necessary.\"\"\"\n    os.makedirs(os.path.dirname(out), exist_ok=True)\n\n\ndef warn_file_exists(out: str) -> None:\n    \"\"\"Notify user if an output file or directory already exists.\"\"\"\n    if os.path.exists(out):\n        logger.warning(f\"Warning: {out} already exists. Overwriting.\")\n\n\ndef run_command(cmd: str) -> tuple[str, str]:\n    try:\n        cmd_out = subprocess.run(\n            cmd, shell=True, capture_output=True, text=True, check=True\n        )\n    except subprocess.CalledProcessError as e:\n        raise ValueError(f\"Command {cmd} failed:\\n{e.stderr}\")\n\n    return cmd_out.stdout, cmd_out.stderr\n\n\ndef R_from_eman(a: np.ndarray, b: np.ndarray, y: np.ndarray) -> np.ndarray:\n    a *= np.pi / 180.0\n    b *= np.pi / 180.0\n    y *= np.pi / 180.0\n    ca, sa = np.cos(a), np.sin(a)\n    cb, sb = np.cos(b), np.sin(b)\n    cy, sy = np.cos(y), np.sin(y)\n    Ra = np.array([[ca, -sa, 0], [sa, ca, 0], [0, 0, 1]])\n    Rb = np.array([[1, 0, 0], [0, cb, -sb], [0, sb, cb]])\n    Ry = np.array(([cy, -sy, 0], [sy, cy, 0], [0, 0, 1]))\n    R = np.dot(np.dot(Ry, Rb), Ra)\n    # handling EMAN convention mismatch for where the origin of an image is (bottom right vs top right)\n    R[0, 1] *= -1\n    R[1, 0] *= -1\n    R[1, 2] *= -1\n    R[2, 1] *= -1\n    return R\n\n\ndef R_from_relion(euler: np.ndarray) -> np.ndarray:\n    \"\"\"Produce a rotation matrix from Euler angles returned by RELION.\"\"\"\n\n    a = euler[:, 0] * np.pi / 180.0\n    b = euler[:, 1] * np.pi / 180.0\n    y = euler[:, 2] * np.pi / 180.0\n    nsamp = euler.shape[0]\n    ca, sa = np.cos(a), np.sin(a)\n    cb, sb = np.cos(b), np.sin(b)\n    cy, sy = np.cos(y), np.sin(y)\n\n    r_amat = np.array(\n        [\n            [ca, -sa, np.repeat(0, nsamp)],\n            [sa, ca, np.repeat(0, nsamp)],\n            [np.repeat(0, nsamp), np.repeat(0, nsamp), np.repeat(1, nsamp)],\n        ],\n    )\n    r_bmat = np.array(\n        [\n            [cb, np.repeat(0, nsamp), -sb],\n            [np.repeat(0, nsamp), np.repeat(1, nsamp), np.repeat(0, nsamp)],\n            [sb, np.repeat(0, nsamp), cb],\n        ]\n    )\n    r_ymat = np.array(\n        [\n            [cy, -sy, np.repeat(0, nsamp)],\n            [sy, cy, np.repeat(0, nsamp)],\n            [np.repeat(0, nsamp), np.repeat(0, nsamp), np.repeat(1, nsamp)],\n        ]\n    )\n\n    rmat = np.matmul(np.matmul(r_ymat.T, r_bmat.T), r_amat.T)\n    rmat[:, 0, 2] *= -1\n    rmat[:, 2, 0] *= -1\n    rmat[:, 1, 2] *= -1\n    rmat[:, 2, 1] *= -1\n\n    return rmat\n\n\ndef R_from_relion_scipy(euler_: np.ndarray, degrees: bool = True) -> np.ndarray:\n    \"\"\"Nx3 array of RELION euler angles to rotation matrix\"\"\"\n    from scipy.spatial.transform import Rotation as RR\n\n    euler = euler_.copy()\n    if euler.shape == (3,):\n        euler = euler.reshape(1, 3)\n    euler[:, 0] += 90\n    euler[:, 2] -= 90\n    f = np.ones((3, 3))\n    f[0, 1] = -1\n    f[1, 0] = -1\n    f[1, 2] = -1\n    f[2, 1] = -1\n    rot = RR.from_euler(\"zxz\", euler, degrees=degrees).as_matrix() * f\n    return rot\n\n\ndef R_to_relion_scipy(rot: np.ndarray, degrees: bool = True) -> np.ndarray:\n    \"\"\"Nx3x3 rotation matrices to RELION euler angles\"\"\"\n    from scipy.spatial.transform import Rotation as RR\n\n    if rot.shape == (3, 3):\n        rot = rot.reshape(1, 3, 3)\n    assert len(rot.shape) == 3, \"Input must have dim Nx3x3\"\n    f = np.ones((3, 3))\n    f[0, 1] = -1\n    f[1, 0] = -1\n    f[1, 2] = -1\n    f[2, 1] = -1\n    euler = RR.from_matrix(rot * f).as_euler(\"zxz\", degrees=True)\n    euler[:, 0] -= 90\n    euler[:, 2] += 90\n    euler += 180\n    euler %= 360\n    euler -= 180\n    if not degrees:\n        euler *= np.pi / 180\n    return euler\n\n\ndef xrot(tilt_deg):\n    \"\"\"Return rotation matrix associated with rotation over the x-axis\"\"\"\n    theta = tilt_deg * np.pi / 180\n    tilt = np.array(\n        [\n            [1.0, 0.0, 0.0],\n            [0, np.cos(theta), -np.sin(theta)],\n            [0, np.sin(theta), np.cos(theta)],\n        ]\n    )\n    return tilt\n\n\n@memoized\ndef _zero_sphere_helper(D: int) -> Tuple[np.ndarray, np.ndarray]:\n    xx = np.linspace(-1, 1, D, endpoint=True if D % 2 == 1 else False)\n    z, y, x = np.meshgrid(xx, xx, xx)\n    coords = np.stack((x, y, z), -1)\n    r = np.sum(coords**2, axis=-1) ** 0.5\n    retval = np.where(r > 1)\n    return retval\n\n\ndef zero_sphere(vol: np.ndarray) -> np.ndarray:\n    \"\"\"Zero values of @vol outside the sphere\"\"\"\n    assert len(set(vol.shape)) == 1, \"volume must be a cube\"\n    D = vol.shape[0]\n    tmp = _zero_sphere_helper(D)\n    logger.debug(\"Zeroing {} pixels\".format(len(tmp[0])))\n    vol[tmp] = 0\n    return vol\n\n\ndef assert_pkl_close(pkl_a: str, pkl_b: str, atol: float = 1e-4) -> None:\n    a = pickle.load(open(pkl_a, \"rb\"))\n    b = pickle.load(open(pkl_b, \"rb\"))\n    if isinstance(a, tuple):\n        for _a, _b in zip(a, b):\n            assert np.linalg.norm(_a - _b) < atol\n    else:\n        assert np.linalg.norm(a - b) < atol\n\n\ndef low_pass_filter(vol, apix, low_pass_res):\n    \"\"\"Apply a low-pass filter to a volume in Fourier space.\n\n    Args:\n        vol (torch.Tensor): Input volume (real space)\n        apix (float): Pixel size in Angstroms\n        low_pass_res (float or None): Resolution cutoff in Angstroms. If None, uses 0.5 pixels^-1 cutoff.\n\n    Returns:\n        torch.Tensor: Filtered volume (real space)\n    \"\"\"\n    # vol is a torch.Tensor\n    volf = fft.htn_center(vol)\n    D = vol.shape[0]\n\n    if low_pass_res is None:\n        r_thres = 0.5  # pixels^-1\n    else:\n        r_thres = apix / low_pass_res  # pixels^-1\n\n    # Create frequency grid\n    freqs = torch.fft.fftshift(torch.fft.fftfreq(D, device=vol.device))\n    fz, fy, fx = torch.meshgrid(freqs, freqs, freqs, indexing=\"ij\")\n    f_r_sq = fx * fx + fy * fy + fz * fz\n\n    # Apply filter\n    mask = f_r_sq <= r_thres**2\n    volf *= mask\n\n    vol = fft.ihtn_center(volf)\n    return vol\n\n\ndef crop_real_space(vol, D, deepcopy=False):\n    \"\"\"Clip a volume to a new box size in real space.\n\n    Args:\n        vol (torch.Tensor): Input volume (real space)\n        D (int): New box size in pixels\n\n    Returns:\n        torch.Tensor: Clipped volume (real space)\n    \"\"\"\n    oldD = vol.shape[0]\n    assert (\n        D <= oldD\n    ), f\"New box size {D} cannot be larger than the original box size {oldD}\"\n    assert D % 2 == 0, \"New box size must be even\"\n\n    def get_start_stop(oldD, D):\n        a, b = int(oldD / 2 - D / 2), int(oldD / 2 + D / 2)\n        return a, b\n\n    a, b = get_start_stop(oldD, D)\n    if deepcopy:\n        new_vol = vol[a:b, a:b, a:b].clone()\n    else:\n        new_vol = vol[a:b, a:b, a:b]\n    return new_vol\n\n\ndef get_latest_checkpoint(outdir: str) -> tuple[str, Union[str, None]]:\n    \"\"\"\n    Find the latest saved checkpoint and pose files for cryoDRGN training.\n\n    Arguments\n    ---------\n        outdir: Output directory containing checkpoints\n\n    Returns\n    -------\n        Tuple of (weight_file_path, pose_file_path)\n\n    \"\"\"\n    logger.info(\"Detecting latest checkpoint...\")\n\n    # Find all existing weight files\n    weights = [fl for fl in os.listdir(outdir) if re.match(r\"weights\\.\\d+\\.pkl\", fl)]\n    if not weights:\n        raise ValueError(f\"No weight files found in {outdir}\")\n\n    latest_weights = os.path.join(\n        outdir, sorted(weights, key=lambda x: int(x.split(\".\")[-2]))[-1]\n    )\n    logger.info(f\"Loading {latest_weights}\")\n    load_epoch = os.path.basename(latest_weights).split(\".\")[-2]\n    pose_file = os.path.join(outdir, f\"pose.{load_epoch}.pkl\")\n\n    return latest_weights, pose_file\n"
  },
  {
    "path": "pyproject.toml",
    "content": "[build-system]\nrequires = [\"setuptools>=61.0\", \"setuptools_scm>=6.2\"]\nbuild-backend = \"setuptools.build_meta\"\n\n[project]\nname = \"cryodrgn\"\ndynamic = [\"version\"]\nauthors = [\n  { name=\"Ellen Zhong\", email=\"zhonge@princeton.edu\" }\n]\ndescription = \"cryoDRGN heterogeneous reconstruction\"\nreadme = \"README.md\"\nrequires-python = \">=3.10\"\nclassifiers = [\n    \"Programming Language :: Python :: 3\",\n    \"License :: OSI Approved :: GNU General Public License v3 (GPLv3)\",\n    \"Operating System :: POSIX :: Linux\",\n]\ndependencies = [\n    \"torch>=2.0.0,<2.10.0\",\n    \"pandas<3.0.0\",\n    \"numpy<1.27\",\n    \"matplotlib\",\n    \"pyyaml\",\n    \"scipy>=1.3.1\",\n    \"scikit-learn\",\n    \"seaborn\",\n    \"cufflinks\",\n    \"jupyterlab\",\n    \"notebook<7\",\n    \"umap-learn\",\n    \"ipywidgets<8\",\n    \"healpy\",\n    \"plotly<6\",\n    \"igraph\",\n    \"starfile\",\n    \"flask>=3.0.0\",\n]\n\n[project.optional-dependencies]\ndev = [\n    \"build\",\n    \"myst-parser\",\n    \"pre-commit\",\n    \"pyright==1.1.300\",\n    \"pytest>=6\",\n    \"sphinx\",\n    \"sphinx-rtd-theme\",\n    \"twine\"\n]\n\n[project.scripts]\ncryodrgn = \"cryodrgn.command_line:main_commands\"\ncryodrgn_utils = \"cryodrgn.command_line:util_commands\"\n\n[project.urls]\n\"Homepage\" = \"https://github.com/zhonge/cryodrgn\"\n\n[tool.setuptools_scm]\nwrite_to = \"cryodrgn/_version.py\"\n\n[tool.setuptools]\ninclude-package-data = true\nzip-safe = false\n\n[tool.setuptools.package-data]\n\"cryodrgn.dashboard\" = [\"templates/*.html\", \"static/*\"]\n\n[tool.setuptools.packages.find]\nwhere = [\".\"]\ninclude = [\"cryodrgn*\"]\n\n[tool.pytest.ini_options]\nminversion = \"6.0\"\naddopts = \"-rA\"\ntestpaths = [\n    \"tests\"\n]\n\n[tool.pyright]\nexclude = [\"build/**\"]\n"
  },
  {
    "path": "sweep.sh",
    "content": "#!/bin/bash\n\nset -e\n\npython setup.py develop\n\nfunction run {\n    O=/checkpoint/$USER/cryodrgn\n    if [ -d $O/$N ]; then\n        echo \"Directory $O/$N exists; exiting\"\n        exit 1\n    fi\n    mkdir -p $O/$N\n    git log -1 > $O/$N/GITLOG\n    git diff >> $O/$N/GITLOG\n    SETTINGS=\"-t 72:00:00 -J $N --partition dev \\\n              --output $O/$N/stdout.log --error $O/$N/stderr.log \\\n              --gres=gpu:1 --mem-per-gpu=64G --cpus-per-task 8 \\\n              --open-mode=append --chdir=$O/$N\"\n\n    OMP_NUM_THREADS=1 srun $SETTINGS -- python $@ -o $O/$N &\n}\n\nSCRIPT=\"$(pwd)/cryodrgn/commands/abinit_homo.py\"\nD128=\"$(pwd)/datasets/ribo_syn_128/projections.noise.wtrans.mrcs\"\nDREAL=\"$(pwd)/datasets/ribo_real_128/particles.128.phaseflip.mrcs\"\nDEFAULT=\"--t-extent 10 -n 5 --lr .0001 -b 8  --domain hartley --layers 3 --dim 256\"\n\n# N=fixedL_nkp4_bh2 run $SCRIPT $D128 $DEFAULT --nkeptposes 4 --base-healpy 2\n# N=fixedL_nkp4_bh2_randinplane run $SCRIPT $D128 $DEFAULT --nkeptposes 4 --base-healpy 2\n# N=fixedL_nkp24_bh2       run $SCRIPT $D128 $DEFAULT --nkeptposes 24 --base-healpy 2\n# N=fixedL_nkp4_bh2_lmax31 run $SCRIPT $D128 $DEFAULT --nkeptposes 4  --base-healpy 2 --l-end 31\n# N=fixedL_bh2_dim512      run $SCRIPT $D128 $DEFAULT --nkeptposes 4  --base-healpy 2 --dim 512\n# N=fixedL_nkp4_bh2_n20    run $SCRIPT $D128 $DEFAULT --nkeptposes 4  --base-healpy 2 -n 20\n\n# N=fixedL_nkp8_bh2_lmax48  run $SCRIPT $D128 $DEFAULT --nkeptposes 4 --base-healpy 2 --l-end 48\n# N=fixedL_nkp4_bh2_lmax60  run $SCRIPT $D128 $DEFAULT --nkeptposes 4 --base-healpy 2 --l-end 60\n# N=fixedL_nkp4_bh2_lmax60_lmin20  run $SCRIPT $D128 $DEFAULT --nkeptposes 4 --base-healpy 2 --l-end 48 --l-start 20 -b 4\n\n# N=real1_end24             run $SCRIPT $DREAL --t-extent 20 --lr .0001 -b 8 --domain hartley --layers 3 --dim 256 --base-healpy 2 --nkeptposes 4 --niter 7 --l-end 24 -n 5\n# N=real1_end48             run $SCRIPT $DREAL --t-extent 20 --lr .0001 -b 8 --domain hartley --layers 3 --dim 256 --base-healpy 2 --nkeptposes 4 --niter 7 --l-end 48 -n 5\n# N=real1_end48_psf10       run $SCRIPT $DREAL --t-extent 20 --lr .0001 -b 8 --domain hartley --layers 3 --dim 256 --base-healpy 2 --nkeptposes 4 --niter 7 --l-end 48 -n 50 --ps-freq 10\n# N=real1_end48_ramp5       run $SCRIPT $DREAL --t-extent 20 --lr .0001 -b 8 --domain hartley --layers 3 --dim 256 --base-healpy 2 --nkeptposes 4 --niter 7 --l-end 48 -n 10 --l-ramp-epochs 5\n# N=real1_end48_ramp5_psf10 run $SCRIPT $DREAL --t-extent 20 --lr .0001 -b 8 --domain hartley --layers 3 --dim 256 --base-healpy 2 --nkeptposes 4 --niter 7 --l-end 48 -n 100 --ps-freq 10 --l-ramp-epochs 50\n# N=real1_end24_ramp5       run $SCRIPT $DREAL --t-extent 20 --lr .0001 -b 8 --domain hartley --layers 3 --dim 256 --base-healpy 2 --nkeptposes 8 --niter 7 --l-end 24 -n 10 --l-ramp-epochs 5\n# N=real1_end24_ramp5_psf10 run $SCRIPT $DREAL --t-extent 20 --lr .0001 -b 8 --domain hartley --layers 3 --dim 256 --base-healpy 2 --nkeptposes 8 --niter 7 --l-end 24 -n 100 --ps-freq 10 --l-ramp-epochs 50\n# N=real1_end48_dim128        run $SCRIPT $DREAL --t-extent 20 --lr .0001 -b 8 --domain hartley --layers 3 --dim 128 --base-healpy 2 --nkeptposes 4 --niter 7 --l-end 48 -n 5\n# N=real1_end48_dim128_psf10  run $SCRIPT $DREAL --t-extent 20 --lr .0001 -b 8 --domain hartley --layers 3 --dim 128 --base-healpy 2 --nkeptposes 4 --niter 7 --l-end 48 -n 50 --ps-freq 10\n# N=real1_end48_rampP5       run $SCRIPT $DREAL --t-extent 20 --lr .0001 -b 8 --domain hartley --layers 3 --dim 256 --base-healpy 2 --nkeptposes 4 --niter 7 --l-end 48 -n 10 --l-ramp-epochs 5\n# N=real1_end48_rampP5_psf10 run $SCRIPT $DREAL --t-extent 20 --lr .0001 -b 8 --domain hartley --layers 3 --dim 256 --base-healpy 2 --nkeptposes 4 --niter 7 --l-end 48 -n 100 --ps-freq 10 --l-ramp-epochs 50\n\nSCRIPT=\"$(pwd)/cryodrgn/commands/abinit_het.py\"\n\nN=het1_zdim10_end48_rampP5_psf10_half_seed1 run $SCRIPT $DREAL --t-extent 20 --lr .0001 -b 8 --domain hartley --players 3 --pdim 256 --base-healpy 2 --nkeptposes 4 --niter 7 --l-end 48 -n 59 --ps-freq 10 --l-ramp-epochs 50 --zdim 10 --half-precision 1 --seed 1\nN=het1_zdim10_end48_rampP5_psf10_half_seed2 run $SCRIPT $DREAL --t-extent 20 --lr .0001 -b 8 --domain hartley --players 3 --pdim 256 --base-healpy 2 --nkeptposes 4 --niter 7 --l-end 48 -n 59 --ps-freq 10 --l-ramp-epochs 50 --zdim 10 --half-precision 1 --seed 2\nN=het1_zdim10_end48_rampP5_psf10_half_seed3 run $SCRIPT $DREAL --t-extent 20 --lr .0001 -b 8 --domain hartley --players 3 --pdim 256 --base-healpy 2 --nkeptposes 4 --niter 7 --l-end 48 -n 59 --ps-freq 10 --l-ramp-epochs 50 --zdim 10 --half-precision 1 --seed 3\n"
  },
  {
    "path": "testing/diff_cryodrgn_pkl.py",
    "content": "import pickle\nimport sys\n\na = sys.argv[1]\nb = sys.argv[2]\n\nwith open(a, \"rb\") as f:\n    a = pickle.load(f)\nwith open(b, \"rb\") as f:\n    b = pickle.load(f)\n\nif type(a) is tuple:\n    diff_r = ((a[0] - b[0]) ** 2).sum()\n    diff_t = ((a[1] - b[1]) ** 2).sum()\n    assert diff_r < 1e-4\n    assert diff_t < 1e-4\nelse:\n    diff = ((a - b) ** 2).sum()\n    assert diff < 1e-4\n"
  },
  {
    "path": "testing/test_abinit.sh",
    "content": "#!/bin/bash\nset -e\n\n# https://stackoverflow.com/questions/59895\nB=$( cd -- \"$( dirname -- \"${BASH_SOURCE[0]}\" )\" &> /dev/null && pwd )\n\npython $B/../cryodrgn/commands/abinit_het.py $B/data/hand.mrcs --zdim 8 -o $B/output/test_abinit_het --multigpu --domain hartley\npython $B/../cryodrgn/commands/analyze.py $B/output/test_abinit_het 0\n\npython $B/../cryodrgn/commands/train_nn.py $B/data/hand.mrcs -o $B/output/test_abinit_homo --domain hartley --uninvert-data --poses data/hand_rot.pkl --dim 256\npython $B/../cryodrgn/commands/abinit_homo.py $B/data/hand.mrcs -o $B/output/test_abinit_homo --load $B/output/test/weights.pkl --domain hartley -n 40 --uninvert-data\n"
  },
  {
    "path": "testing/test_entropy.py",
    "content": "import numpy as np\nimport torch\n\nimport cryodrgn.lie_tools\n\navg = []\nstd = torch.tensor([2.3407, 1.0999, 1.2962])\nfor _ in range(10):\n    w_eps = torch.randn_like(std) * std\n    e = cryodrgn.lie_tools.so3_entropy_old(w_eps, std)\n    avg.append(e)\n    print(e)\n\nw_eps = torch.tensor([-0.46, -1.54, -1.96])\ne = cryodrgn.lie_tools.so3_entropy_old(w_eps, std)\nprint(e)\navg.append(e)\n\n# test new multi sample so3_entropy\nw_eps = torch.tensor([-0.46, -1.54, -1.96])\nw_eps2 = torch.tensor([1.0, 1.0, 1.0])\nstd = torch.tensor([2.3407, 1.0999, 1.2962])\nstd2 = torch.tensor([1.0, 1.0, 1.0])\ne = cryodrgn.lie_tools.so3_entropy_old(w_eps2, std2)\nprint(e)\ne = cryodrgn.lie_tools.so3_entropy(\n    torch.stack([w_eps, w_eps2]), torch.stack([std, std2])\n)\nprint(e)\n\na = torch.mean(torch.Tensor(avg))\nprint(\"average: {}\".format(a))\nprint(np.log(8 * np.pi**2))\n"
  },
  {
    "path": "testing/test_pose_search_rag12_128.py",
    "content": "import argparse\nimport os\nimport time\n\nimport numpy as np\nimport torch\n\nfrom cryodrgn import dataset, lattice, models, pose_search, utils\n\nuse_cuda = torch.cuda.is_available()\ndevice = torch.device(\"cuda\" if use_cuda else \"cpu\")\nprint(\"Use cuda {}\".format(use_cuda))\n# if use_cuda:\n#     torch.set_default_tensor_type(torch.cuda.FloatTensor)  # type: ignore\n\n\ndef load_model(path, D):\n    print(f\"Loading model from {path}\")\n    ckpt = torch.load(path, weights_only=False)\n    model = models.get_decoder(3, D, 3, 256, \"hartley\", \"geom_lowf\")\n    model.load_state_dict(ckpt[\"model_state_dict\"])\n    model.eval()\n    if use_cuda:\n        model.cuda()\n    return model\n\n\ndef get_poses(path, D):\n    print(f\"Loading poses from {path}\")\n    pose = utils.load_pkl(path)\n    pose_rot, pose_trans = pose\n    pose_rot = torch.tensor(pose_rot)\n    pose_trans = torch.tensor(pose_trans.astype(np.float32) * (D - 1))\n    return pose_rot, pose_trans\n\n\ndef mse(x, y):\n    B = x.shape[0]\n    errors = (x - y).pow(2).view(B, -1).sum(-1)\n    # print('mse', errors)\n    return errors.mean()\n\n\ndef medse(x, y):\n    B = x.shape[0]\n    return (x - y).pow(2).view(B, -1).sum(-1).median()\n\n\ndef trans_offset(x, y):\n    return (x - y).view(-1, 2).mean(0).cpu().numpy()\n\n\ndef run(args):\n    GPU_BATCH = 4\n\n    print(f\"Loading particle images from {args.particles}\")\n    data = dataset.ImageDataset(\n        args.particles, window=False, keepreal=False, invert_data=True\n    )\n\n    LB = \"\"\n    D = data.D\n    assert D % 2 == 1\n\n    lat = lattice.Lattice(D)\n\n    model = load_model(args.model, D)\n    pose_rot, pose_trans = get_poses(args.poses, D)\n\n    def do_pose_search(\n        images,\n        base_healpy=2,\n        nkeptposes=8,\n        Lmin=12,\n        Lmax=24,\n        niter=5,\n        **kwargs,\n    ):\n        device = next(model.parameters()).device\n        images = images.to(device)\n        ps = pose_search.PoseSearch(\n            model=model,\n            lattice=lat,\n            Lmin=Lmin,\n            Lmax=Lmax,\n            nkeptposes=nkeptposes,\n            t_extent=10,\n            base_healpy=base_healpy,\n            niter=niter,\n            **kwargs,\n        )\n\n        ret = ps.opt_theta_trans(images)\n        return ret\n\n    def eval_pose_search(B=256, S=0, label=\"\", **kwargs):\n        tic = time.perf_counter()\n        res = []\n        particles, _, _ = data[S : S + B]\n        for chunk in particles.split(GPU_BATCH):\n            res.append(do_pose_search(chunk, **kwargs))\n        delta = time.perf_counter() - tic\n        batch_rot = pose_rot[S : S + B]\n        batch_trans = pose_trans[S : S + B]\n\n        rot_hat, trans_hat, _ = [torch.cat(x) for x in zip(*res)]\n\n        # print(rot_hat)\n        # print(batch_rot)\n\n        # print(pose_trans[:10])\n        # print(trans_hat[:10])\n\n        print(\n            f\"{label:20s}| \"\n            f\"Rot MedSE= {medse(rot_hat, batch_rot):.5f} \"\n            f\"Rot MSE= {mse(rot_hat, batch_rot):.5f} \"\n            f\"Trans MedSE= {medse(trans_hat, batch_trans):.5f} \"\n            f\"Trans MSE= {mse(trans_hat, batch_trans):.5f} \"\n            f\"Trans offset= {trans_offset(trans_hat, batch_trans)} \"\n            f\"time= {delta:.2f} s\"\n        )\n\n    print(f\"Device: {next(model.parameters()).device}\")\n\n    print(\"=\" * 80)\n\n    tic = time.perf_counter()\n\n    eval_pose_search(\n        label=f\"{LB}base\",\n    )\n\n    # eval_pose_search(\n    #     label=f\"{LB}L= [12, 48]\",\n    #     Lmin=12,\n    #     Lmax=48,\n    # )\n\n    # eval_pose_search(\n    #     label=f\"{LB}L= [12, 48], 7 iters\",\n    #     Lmin=12,\n    #     Lmax=48,\n    #     niter=7,\n    # )\n\n    # eval_pose_search(\n    #     label=f\"{LB}L= [12, 48], 7 iters, half\",\n    #     Lmin=12,\n    #     Lmax=48,\n    #     niter=7,\n    #     half_precision=True,\n    # )\n\n    # for t_ngrid in (3, 14):\n    #     eval_pose_search(\n    #         label=f\"{LB}t_ngrid= {t_ngrid}\",\n    #         t_ngrid=t_ngrid,\n    #     )\n\n    # for niter in (2, 5, 7):\n    #     eval_pose_search(\n    #         label=f\"{LB}niter= {niter}\",\n    #         niter=niter,\n    #     )\n\n    # for nkp in (1, 2, 4, 24):\n    #     eval_pose_search(\n    #         label=f\"{LB}nkp= {nkp:2d}\",\n    #         nkeptposes=nkp,\n    #     )\n\n    # eval_pose_search(\n    #     label=f\"{LB}healpy= 3\",\n    #     base_healpy=3,\n    # )\n\n    print(f\"Finished in {time.perf_counter() - tic} s \")\n\n\nif __name__ == \"__main__\":\n    parser = argparse.ArgumentParser()\n    parser.add_argument(\n        \"--particles\",\n        default=f\"{os.path.dirname(__file__)}/../datasets/rag12_128/particles.128.phaseflip.1k.mrcs\",\n    )\n    parser.add_argument(\n        \"--model\",\n        default=f\"{os.path.dirname(__file__)}/../datasets/rag12_128/good_model/weights.50.pkl\",\n    )\n    parser.add_argument(\n        \"--poses\",\n        default=f\"{os.path.dirname(__file__)}/../datasets/rag12_128/good_model/pose.v2.pkl\",\n    )\n\n    parser.add_argument(\"--B\", type=int, default=512)\n    args = parser.parse_args()\n\n    run(args)\n"
  },
  {
    "path": "testing/test_pose_search_real_128.py",
    "content": "import time\n\nimport numpy as np\nimport torch\n\nfrom cryodrgn import dataset, lattice, models, pose_search, utils\n\nuse_cuda = torch.cuda.is_available()\ndevice = torch.device(\"cuda\" if use_cuda else \"cpu\")\nprint(\"Use cuda {}\".format(use_cuda))\n# if use_cuda:\n#     torch.set_default_tensor_type(torch.cuda.FloatTensor)  # type: ignore\n\nbasedir = \"datasets/ribo_real_128\"\ndata = dataset.ImageDataset(\n    f\"{basedir}/particles.128.phaseflip.1000.mrcs\",\n    lazy=False,\n    window=False,\n    keepreal=True,\n)\n\n\nS = 0\nD = data.D\nassert D % 2 == 1\n\nlat = lattice.Lattice(D)\npose = utils.load_pkl(f\"{basedir}/gt.pose.pkl\")\npose_rot, pose_trans = pose\npose_rot = torch.tensor(pose_rot)\npose_trans = torch.tensor(pose_trans.astype(np.float32) * (D - 1))\n\n\ndef load_model(path):\n    ckpt = torch.load(path, weights_only=False)\n    model = models.get_decoder(3, D, 3, 256, \"fourier\", \"geom_lowf\")\n    model.load_state_dict(ckpt[\"model_state_dict\"])\n    model.eval()\n    if use_cuda:\n        model.cuda()\n    return model\n\n\nmodel = load_model(f\"{basedir}/trained_models/weights_gt_poses.pkl\")\nprint(f\"Device: {next(model.parameters()).device}\")\n\n\ndef do_pose_search(\n    images, model, base_healpy=2, nkeptposes=8, Lmin=12, Lmax=24, niter=5, **kwargs\n):\n    device = next(model.parameters()).device\n    images = images.to(device)\n    ps = pose_search.PoseSearch(\n        model=model,\n        lattice=lat,\n        Lmin=Lmin,\n        Lmax=Lmax,\n        nkeptposes=nkeptposes,\n        t_extent=10,\n        base_healpy=base_healpy,\n        niter=niter,\n        **kwargs,\n    )\n\n    return ps.opt_theta_trans(images)\n\n\ndef mse(x, y):\n    B = x.shape[0]\n    errors = (x - y).pow(2).view(B, -1).sum(-1)\n    # print('mse', errors)\n    return errors.mean()\n\n\ndef medse(x, y):\n    B = x.shape[0]\n    return (x - y).pow(2).view(B, -1).sum(-1).median()\n\n\ndef trans_offset(x, y):\n    return (x - y).view(-1, 2).mean(0).cpu().numpy()\n\n\ndef eval_pose_search(data, model, B=512, label=\"\", **kwargs):\n    tic = time.perf_counter()\n    res = []\n    for chunk in torch.from_numpy(data.particles[S : S + B]).split(8):\n        res.append(do_pose_search(chunk, model, **kwargs))\n    delta = time.perf_counter() - tic\n    batch_rot = pose_rot[S : S + B]\n    batch_trans = pose_trans[S : S + B]\n\n    rot_hat, trans_hat, _ = [torch.cat(x) for x in zip(*res)]\n\n    print(\n        f\"{label:20s}| \"\n        f\"Rot MedSE= {medse(rot_hat, batch_rot):.5f} \"\n        f\"Rot MSE= {mse(rot_hat, batch_rot):.5f} \"\n        f\"Trans MedSE= {medse(trans_hat, batch_trans):.5f} \"\n        f\"Trans MSE= {mse(trans_hat, batch_trans):.5f} \"\n        f\"Trans offset= {trans_offset(trans_hat, batch_trans)} \"\n        f\"time= {delta:.2f} s\"\n    )\n\n\nprint(\"=\" * 80)\n\ntic = time.perf_counter()\n\neval_pose_search(\n    data,\n    model,\n    label=\"base\",\n)\n\neval_pose_search(\n    data,\n    model,\n    label=\"L= [12, 48]\",\n    Lmin=12,\n    Lmax=48,\n)\n\neval_pose_search(\n    data,\n    model,\n    label=\"L= [12, 48], 7 iters\",\n    Lmin=12,\n    Lmax=48,\n    niter=7,\n)\n\neval_pose_search(\n    data,\n    model,\n    label=\"L= [12, 48], 7 iters, half\",\n    Lmin=12,\n    Lmax=48,\n    niter=7,\n    half_precision=True,\n)\n\nfor t_ngrid in (3, 14):\n    eval_pose_search(\n        data,\n        model,\n        label=f\"t_ngrid= {t_ngrid}\",\n        t_ngrid=t_ngrid,\n    )\n\nfor niter in (2, 5, 7):\n    eval_pose_search(\n        data,\n        model,\n        label=f\"niter= {niter}\",\n        niter=niter,\n    )\n\nfor nkp in (1, 2, 4, 24):\n    eval_pose_search(\n        data,\n        model,\n        label=f\"nkp= {nkp:2d}\",\n        nkeptposes=nkp,\n    )\n\neval_pose_search(\n    data,\n    model,\n    label=\"healpy= 3\",\n    base_healpy=3,\n)\n\n# for bhp in (1, 2, 3):\n#     for nkp in (1, 4, 12, 24):\n#         eval_pose_search(data, model,\n#                         label=f\"noisy nkp= {nkp:2d} bhp= {bhp}\",\n#                         base_healpy=bhp,\n#                         nkeptposes=nkp)\n#     print('-' * 80)\n\nprint(f\"Finished in {time.perf_counter() - tic} s \")\n\n# import cProfile\n# pr = cProfile.Profile()\n# pr.enable()\n# eval_pose_search(data, model, nkeptposes=24)\n# pr.disable()\n# pr.print_stats('cumtime')\n"
  },
  {
    "path": "testing/test_pose_search_syn_64.py",
    "content": "import time\n\nimport numpy as np\nimport torch\n\nfrom cryodrgn import dataset, lattice, models, pose_search, utils\n\nuse_cuda = torch.cuda.is_available()\ndevice = torch.device(\"cuda\" if use_cuda else \"cpu\")\nprint(\"Use cuda {}\".format(use_cuda))\n# if use_cuda:\n#     torch.set_default_tensor_type(torch.cuda.FloatTensor)  # type: ignore\n\nbasedir = \"datasets/ribo_syn_64\"\ndata = dataset.ImageDataset(\n    f\"{basedir}/projections.1k.mrcs\", lazy=False, window=False, keepreal=True\n)\ndata_noisy = dataset.ImageDataset(\n    f\"{basedir}/noise_0.1/projections.1k.mrcs\", lazy=False, window=False, keepreal=True\n)\n\nS = 456\nD = data.D\nassert D % 2 == 1\nlat = lattice.Lattice(D)\n\npose = utils.load_pkl(f\"{basedir}/pose.pkl\")\npose_rot, pose_trans = pose\npose_rot = torch.tensor(pose_rot)\npose_trans = torch.tensor(pose_trans.astype(np.float32) * (D - 1))\n\n\ndef load_model(path):\n    ckpt = torch.load(path, weights_only=False)\n    model = models.get_decoder(3, D, 3, 256, \"fourier\", \"geom_lowf\")\n    model.load_state_dict(ckpt[\"model_state_dict\"])\n    model.eval()\n    if use_cuda:\n        model.cuda()\n    return model\n\n\nmodel = load_model(f\"{basedir}/trained_model/weights.pkl\")\nmodel_noisy = load_model(f\"{basedir}/trained_model_noise/weights.pkl\")\nprint(f\"Device: {next(model.parameters()).device}\")\n\n\ndef do_pose_search(images, model, nkeptposes=24, Lmin=12, Lmax=24, niter=5, **kwargs):\n    device = next(model.parameters()).device\n    images = images.to(device)\n    ps = pose_search.PoseSearch(\n        model=model,\n        lattice=lat,\n        Lmin=Lmin,\n        Lmax=Lmax,\n        nkeptposes=nkeptposes,\n        t_extent=5,\n        niter=niter,\n        **kwargs,\n    )\n\n    return ps.opt_theta_trans(images)\n\n\ndef mse(x, y):\n    B = x.shape[0]\n    errors = (x - y).pow(2).view(B, -1).sum(-1)\n    # print('mse', errors)\n    return errors.mean()\n\n\ndef medse(x, y):\n    B = x.shape[0]\n    return (x - y).pow(2).view(B, -1).sum(-1).median()\n\n\ndef eval_pose_search(data, model, B=512, label=\"\", **kwargs):\n    res = []\n    for chunk in torch.from_numpy(data.particles[S : S + B]).split(8):\n        res.append(do_pose_search(chunk, model, **kwargs))\n\n    rot_hat, trans_hat, _ = [torch.cat(x) for x in zip(*res)]\n\n    print(\n        f\"{label} \"\n        f\"Rot MedSE= {medse(rot_hat, pose_rot[S:S+B]):.4f} \"\n        f\"Rot MSE= {mse(rot_hat, pose_rot[S:S+B]):.4f} \"\n        f\"Trans MedSE= {medse(trans_hat, pose_trans[S:S+B]):.4f} \"\n        f\"Trans MSE= {mse(trans_hat, pose_trans[S:S+B]):.4f}\"\n    )\n\n\nprint(\"=\" * 80)\n# for nkp in (1, 4, 12):\n#     eval_pose_search(data, model, label=f\"nkp= {nkp}\", nkeptposes=nkp)\n\n# for nkp in (1, 4, 12, 24):\n#     eval_pose_search(data_noisy, model_noisy,\n#                      label=f\"noisy nkp= {nkp}\",\n#                      nkeptposes=nkp)\n\ntic = time.perf_counter()\n\nfor bhp in (1, 2, 3):\n    for nkp in (1, 4, 12, 24):\n        eval_pose_search(\n            data_noisy,\n            model_noisy,\n            label=f\"noisy nkp= {nkp:2d} bhp= {bhp}\",\n            base_healpy=bhp,\n            nkeptposes=nkp,\n        )\n    print(\"-\" * 80)\n\nprint(f\"Finished in {time.perf_counter() - tic} s \")\n\n# import cProfile\n# pr = cProfile.Profile()\n# pr.enable()\n# eval_pose_search(data, model, nkeptposes=24)\n# pr.disable()\n# pr.print_stats('cumtime')\n"
  },
  {
    "path": "testing/test_sta.sh",
    "content": "#!/bin/bash\n\nset -e\nset -x\n\ncryodrgn train_vae data/sta_testing.star --datadir data/tilts/128 --encode-mode tilt --poses data/sta_pose.pkl --ctf data/sta_ctf.pkl --zdim 8 -o output/sta --tdim 256 --enc-dim 256 --dec-dim 256\n"
  },
  {
    "path": "testing/test_translate.py",
    "content": "import matplotlib.pyplot as plt\nimport torch\nimport torch.nn as nn\nimport cryodrgn.fft\nimport cryodrgn.models\nimport cryodrgn.mrc\nfrom cryodrgn.lattice import Lattice\nfrom cryodrgn.source import ImageSource\n\nimgs = ImageSource.from_file(\"data/hand.mrcs\").images()\nimg = imgs[0]\nD = img.shape[0]\nht = cryodrgn.fft.ht2_center(img)\nht = cryodrgn.fft.symmetrize_ht(ht)\nD += 1\n\nlattice = Lattice(D)\nmodel = cryodrgn.models.FTSliceDecoder(D**2, D, 10, 10, nn.ReLU)\n\ncoords = lattice.coords[..., 0:2] / 2\nht = torch.tensor(ht).view(1, -1)\n\ntrans = torch.tensor([5.0, 10.0]).view(1, 1, 2)\nht_shifted = lattice.translate_ht(ht, trans)\nht_np = ht_shifted.view(D, D)[0:-1, 0:-1]\n\nimg_shifted = cryodrgn.fft.ihtn_center(ht_np)\n\nplt.figure()\nplt.imshow(img)\nplt.figure()\nplt.imshow(img_shifted)\nplt.show()\n"
  },
  {
    "path": "tests/conftest.py",
    "content": "\"\"\"Fixtures used across many unit test modules.\"\"\"\n\nimport pytest\nimport os\nimport argparse\nimport shutil\nfrom typing import Optional, Union, Generator, Any\nfrom dataclasses import dataclass\n\nfrom cryodrgn.commands import analyze, train_vae\nfrom cryodrgn.dashboard import app as dash_app\nfrom cryodrgn.dashboard.data import DashboardExperiment, load_experiment\nfrom cryodrgn.utils import run_command\n\nos.environ[\"NUMEXPR_NUM_THREADS\"] = \"1\"\nDATA_DIR = os.path.join(os.path.dirname(__file__), \"..\", \"tests\", \"data\")\n\n\ndef pytest_configure():\n    pytest.DATADIR = DATA_DIR\n\n\ndef get_testing_datasets(dataset_lbl: str) -> tuple[str, str]:\n    \"\"\"Retrieve the input files corresponding to a given dataset label.\"\"\"\n\n    if dataset_lbl == \"toy\":\n        particles = os.path.join(DATA_DIR, \"toy_projections.mrcs\")\n        poses = os.path.join(DATA_DIR, \"toy_angles.pkl\")\n    elif dataset_lbl == \"hand\":\n        particles = os.path.join(DATA_DIR, \"hand.mrcs\")\n        poses = os.path.join(DATA_DIR, \"hand_rot.pkl\")\n    else:\n        raise ValueError(f\"Unrecognized dataset label `{dataset_lbl}`!\")\n\n    return particles, poses\n\n\n# Data fixtures for cryoDRGN inputs\nPARTICLES_FILES = {\n    \"hand\": \"hand.mrcs\",\n    \"hand-5\": \"hand.5.mrcs\",\n    \"hand-tilt\": \"hand_tilt.mrcs\",\n    \"toy.mrcs\": \"toy_projections.mrcs\",\n    \"toy.mrcs-999\": \"toy_projections_0-999.mrcs\",\n    \"toy.star\": \"toy_projections.star\",\n    \"toydatadir.star\": \"toy_projections_dir.star\",\n    \"toy.star-13\": \"toy_projections_13.star\",\n    \"toy.txt\": \"toy_projections.txt\",\n    \"tilts.star\": \"sta_testing_bin8.star\",\n    \"csparc_small\": \"cryosparc_J2_particles_exported.cs\",\n    \"csparc_big\": \"cryosparc_P12_J24_001_particles.cs\",\n}\nPOSES_FILES = {\n    \"hand-rot\": \"hand_rot.pkl\",\n    \"hand-poses\": \"hand_rot_trans.pkl\",\n    \"toy-poses\": \"toy_rot_trans.pkl\",\n    \"toy-angles\": \"toy_angles.pkl\",\n    \"tilt-poses\": \"sta_pose.pkl\",\n}\nCTF_FILES = {\n    \"CTF-Test\": \"test_ctf.pkl\",\n    \"CTF-Test.100\": \"test_ctf.100.pkl\",\n    \"CTF-Tilt\": \"sta_ctf.pkl\",\n    \"CTF1\": \"ctf1.pkl\",\n}\nIND_FILES = {\n    \"first-100\": \"ind100.pkl\",\n    \"random-100\": \"ind100-rand.pkl\",\n    \"just-4\": \"ind4.pkl\",\n    \"just-5\": \"ind5.pkl\",\n}\nWEIGHTS_FILES = {\n    \"het\": \"het_weights.pkl\",\n}\nCONFIG_FILES = {\n    \"het\": \"het_config.yaml\",\n}\nDATA_FOLDERS = {\n    \"default-datadir\": \".\",\n    \"toy\": \"toy_datadir\",\n}\nTRANS_FILES = {\n    \"toy\": \"toy_trans.pkl\",\n    \"toy-zero\": \"toy_zero.pkl\",\n}\n\n\n# Data fixtures for cryoDRGN outputs (and sometimes inputs)\nVOLUME_FILES = {\n    \"toy\": \"toy_projections.mrc\",\n    \"toy-small\": \"toymodel_small_nocenter.mrc\",\n    \"hand\": \"hand-vol.mrc\",\n    \"spike\": \"spike-vol.mrc\",\n    \"empiar\": \"empiar_10076_7.mrc\",\n}\n\n\n@dataclass\nclass DataFixture:\n    label: str\n    path: Union[None, str]\n\n\ndef produce_data_fixture(\n    data_dict: dict[str, str], labels: str\n) -> Union[DataFixture, dict[str, DataFixture]]:\n    \"\"\"Retrieves and parses a request for a fixture defined in a data dictionary.\"\"\"\n    if labels is None:\n        files = DataFixture(label=\"None\", path=None)\n\n    else:\n        lbls = labels if isinstance(labels, dict) else {None: labels}\n        files = dict()\n\n        for k, lbl in lbls.items():\n            if lbl in data_dict:\n                files[k] = DataFixture(\n                    label=lbl, path=os.path.join(DATA_DIR, data_dict[lbl])\n                )\n            else:\n                files[k] = DataFixture(label=lbl, path=os.path.join(DATA_DIR, lbl))\n\n        if not isinstance(labels, dict):\n            files = files[None]\n\n    return files\n\n\n@pytest.fixture(scope=\"function\")\ndef particles(request) -> Union[DataFixture, dict[str, DataFixture]]:\n    return produce_data_fixture(PARTICLES_FILES, request.param)\n\n\n@pytest.fixture(scope=\"function\")\ndef poses(request) -> Union[DataFixture, dict[str, DataFixture]]:\n    return produce_data_fixture(POSES_FILES, request.param)\n\n\n@pytest.fixture(scope=\"function\")\ndef ctf(request) -> Union[DataFixture, dict[str, DataFixture]]:\n    return produce_data_fixture(CTF_FILES, request.param)\n\n\n@pytest.fixture(scope=\"function\")\ndef indices(request) -> Union[DataFixture, dict[str, DataFixture]]:\n    return produce_data_fixture(IND_FILES, request.param)\n\n\n@pytest.fixture(scope=\"function\")\ndef datadir(request) -> Union[DataFixture, dict[str, DataFixture]]:\n    return produce_data_fixture(DATA_FOLDERS, request.param)\n\n\n@pytest.fixture(scope=\"function\")\ndef trans(request) -> Union[DataFixture, dict[str, DataFixture]]:\n    return produce_data_fixture(TRANS_FILES, request.param)\n\n\n@pytest.fixture(scope=\"function\")\ndef volume(request) -> Union[DataFixture, dict[str, DataFixture]]:\n    return produce_data_fixture(VOLUME_FILES, request.param)\n\n\n@pytest.fixture(scope=\"function\")\ndef weights(request) -> Union[DataFixture, dict[str, DataFixture]]:\n    return produce_data_fixture(WEIGHTS_FILES, request.param)\n\n\n@pytest.fixture(scope=\"function\")\ndef configs(request) -> Union[DataFixture, dict[str, DataFixture]]:\n    return produce_data_fixture(CONFIG_FILES, request.param)\n\n\nclass TrainDir:\n    \"\"\"A folder containing trained cryoDRGN reconstruction output for use in tests.\n\n    Note that the reconstruction model training is done during initialization of an\n    instance of this class, and that the `replace_files` method can be used to clean\n    up after individual tests via the `orig_cache` subfolder.\n    \"\"\"\n\n    def __init__(\n        self,\n        dataset: str,\n        train_cmd: str,\n        epochs: int = 10,\n        seed: Optional[int] = None,\n        out_lbl: Optional[str] = None,\n    ) -> None:\n        self.dataset = dataset\n        self.particles, self.poses = get_testing_datasets(dataset)\n\n        self.train_cmd = train_cmd\n        self.epochs = epochs\n        self.out_lbl = out_lbl or \"_\".join([dataset, train_cmd])\n        self.outdir = os.path.abspath(self.out_lbl)\n        self.orig_cache = os.path.join(self.outdir, \"orig_cache\")\n\n        cmd = (\n            f\"cryodrgn {self.train_cmd} {self.particles} -o {self.outdir} \"\n            f\"--poses {self.poses} -b 8 --no-amp -n={self.epochs} \"\n        )\n        if self.train_cmd == \"train_vae\":\n            cmd += \"--zdim=8 --tdim=16 --tlayers=1 --no-analysis \"\n        elif self.train_cmd == \"train_nn\":\n            cmd += \"--dim=16 --layers=2 \"\n\n        if seed:\n            cmd += f\" --seed={seed}\"\n\n        out, err = run_command(cmd)\n        assert \") Finished in \" in out, err\n        assert self.all_files_present\n\n        orig_files = self.out_files\n        os.makedirs(self.orig_cache)\n        for orig_file in orig_files:\n            shutil.copy(\n                os.path.join(self.outdir, orig_file),\n                os.path.join(self.orig_cache, orig_file),\n            )\n\n    @classmethod\n    def parse_request(cls, req: dict[str, Any]) -> dict[str, Any]:\n        train_args = dict()\n\n        if \"dataset\" in req:\n            train_args[\"dataset\"] = req[\"dataset\"]\n        else:\n            train_args[\"dataset\"] = \"hand\"\n\n        if \"train_cmd\" in req:\n            train_args[\"train_cmd\"] = req[\"train_cmd\"]\n        else:\n            train_args[\"train_cmd\"] = \"train_nn\"\n\n        if \"epochs\" in req:\n            train_args[\"epochs\"] = req[\"epochs\"]\n        else:\n            train_args[\"epochs\"] = 10\n\n        if \"seed\" in req:\n            train_args[\"seed\"] = req[\"seed\"]\n        else:\n            train_args[\"seed\"] = None\n\n        if \"out_lbl\" not in train_args:\n            train_args[\"out_lbl\"] = \"_\".join([str(x) for x in train_args.values()])\n\n        return train_args\n\n    @property\n    def out_files(self) -> list[str]:\n        return os.listdir(self.outdir)\n\n    def epoch_cleaned(self, epoch: Union[int, None]) -> bool:\n        if epoch and not 1 <= epoch <= self.epochs:\n            raise ValueError(\n                f\"Cannot check if given epoch {epoch} has been cleaned \"\n                f\"for output folder `{self.outdir}` which only contains \"\n                f\"{self.epochs} epochs!\"\n            )\n\n        cleaned = True\n        out_files = self.out_files\n\n        if epoch:\n            epoch_lbl = f\".{epoch}\"\n        else:\n            epoch_lbl = \"\"\n\n        if f\"weights{epoch_lbl}.pkl\" in out_files:\n            cleaned = False\n\n        if self.train_cmd == \"train_nn\":\n            if f\"reconstruct{epoch_lbl}.mrc\" in out_files:\n                cleaned = False\n        elif self.train_cmd == \"train_vae\":\n            if f\"z{epoch_lbl}.pkl\" in out_files:\n                cleaned = False\n\n        return cleaned\n\n    @property\n    def all_files_present(self) -> bool:\n        return not any(\n            self.epoch_cleaned(epoch)\n            for epoch in list(range(1, self.epochs + 1)) + [None]\n        )\n\n    def replace_files(self) -> None:\n        for orig_file in os.listdir(self.orig_cache):\n            shutil.copy(\n                os.path.join(self.orig_cache, orig_file),\n                os.path.join(self.outdir, orig_file),\n            )\n\n    def train_load_epoch(self, load_epoch: int, train_epochs: int) -> None:\n        if not 1 <= load_epoch <= self.epochs:\n            raise ValueError(\n                f\"Given epoch to load {load_epoch} is not valid for experiment \"\n                f\"with {self.epochs} epochs!\"\n            )\n\n        cmd = (\n            f\"cryodrgn {self.train_cmd} {self.particles} -o {self.outdir} \"\n            f\"--poses {self.poses} --no-amp -n={train_epochs} \"\n            f\"--load {os.path.join(self.outdir, f'weights.{load_epoch}.pkl')} \"\n        )\n        if self.train_cmd == \"train_vae\":\n            cmd += \"--zdim=8 --tdim=16 --tlayers=1 \"\n        elif self.train_cmd == \"train_nn\":\n            cmd += \"--dim=16 --layers=2 \"\n\n        out, err = run_command(cmd)\n        assert \") Finished in \" in out, err\n        self.epochs = train_epochs\n        assert self.all_files_present\n\n\n# Note the use of nested fixtures here with a function->session scope hierarchy that\n# allows for separate setup/teardown routines to be defined for the same `train_dir`\n# fixture across these scopes. Thus each time we need a directory with trained\n# experiment results we get one and replace any moved/deleted output files afterwards,\n# but the experiment is only run as often as necessary for each session, with the output\n# folder being cleaned up each time.\n\n\n@pytest.fixture(scope=\"session\")\ndef train_dir(request, tmpdir_factory) -> Generator[TrainDir, None, None]:\n    \"\"\"Run an experiment to generate output; remove this output when finished.\"\"\"\n    args = TrainDir.parse_request(request.param)\n    out_lbl = f\"train-outs_{request.node.__class__.__name__}\"\n    args.update(dict(out_lbl=tmpdir_factory.mktemp(out_lbl)))\n\n    tdir = TrainDir(**args)\n    yield tdir\n    shutil.rmtree(tdir.outdir)\n\n\n@pytest.fixture(scope=\"function\")\ndef trained_dir(train_dir: TrainDir) -> Generator[TrainDir, None, None]:\n    \"\"\"Get an experiment that has been run; restore its output when done.\"\"\"\n    yield train_dir\n    train_dir.replace_files()\n\n\n@pytest.fixture(scope=\"session\")\ndef train_dirs(request) -> Generator[list[TrainDir], None, None]:\n    \"\"\"Run experiments to generate outputs; remove these outputs when finished.\"\"\"\n    tdirs = [TrainDir(**TrainDir.parse_request(req)) for req in request.param]\n    yield tdirs\n    for tdir in tdirs:\n        shutil.rmtree(tdir.outdir)\n\n\n@pytest.fixture(scope=\"function\")\ndef trained_dirs(train_dirs) -> Generator[list[TrainDir], None, None]:\n    \"\"\"Get experiments that have been run; restore their output when done.\"\"\"\n    yield train_dirs\n    for train_dir in train_dirs:\n        train_dir.replace_files()\n\n\nclass AbInitioDir:\n    \"\"\"A folder for running cryoDRGN ab initio experiment tests.\"\"\"\n\n    def __init__(\n        self,\n        zdim: int,\n        dataset: str = \"hand\",\n        epochs: int = 2,\n        out_lbl: Optional[str] = None,\n        seed: Optional[int] = None,\n    ) -> None:\n        self.zdim = zdim\n        self.dataset = dataset\n        self.particles, _ = get_testing_datasets(dataset)\n\n        if out_lbl is None:\n            self.outdir = os.path.abspath(f\"test-output_{dataset}\")\n        else:\n            self.outdir = os.path.abspath(out_lbl)\n\n        shutil.rmtree(self.outdir, ignore_errors=True)\n        os.makedirs(self.outdir)\n        self.epochs = epochs\n        self.seed = seed\n\n    @classmethod\n    def parse_request(cls, req: dict[str, Any]) -> dict[str, Any]:\n        train_args = dict()\n\n        if \"zdim\" not in req:\n            raise ValueError(\"AbinitioDir fixture request must specify a zdim!\")\n        train_args[\"zdim\"] = req[\"zdim\"]\n\n        if \"dataset\" in req:\n            train_args[\"dataset\"] = req[\"dataset\"]\n        else:\n            train_args[\"dataset\"] = \"hand\"\n\n        if \"epochs\" in req:\n            train_args[\"epochs\"] = req[\"epochs\"]\n        else:\n            train_args[\"epochs\"] = 2\n\n        if \"seed\" in req:\n            train_args[\"seed\"] = req[\"seed\"]\n        else:\n            train_args[\"seed\"] = None\n\n        return train_args\n\n    def train(self, load_epoch: Optional[int] = None) -> None:\n        train_cmd = \"abinit_het_old\" if self.zdim > 0 else \"abinit_homo_old\"\n\n        cmd = (\n            f\"cryodrgn {train_cmd} {self.particles} -o {self.outdir} \"\n            f\"--num-epochs {self.epochs} --no-window --pretrain 100 \"\n        )\n        if self.zdim > 0:\n            cmd += f\"--zdim {self.zdim} --no-analysis \"\n            cmd += \"--enc-dim 8 --enc-layers 2 --dec-dim 8 --pe-dim 8 \"\n        else:\n            cmd += \"--dim 16 --pe-dim 8 \"\n\n        if self.seed is not None:\n            cmd += f\"--seed={self.seed} \"\n\n        if load_epoch is not None:\n            cmd += f\"--load {os.path.join(self.outdir, f'weights.{load_epoch}.pkl')} \"\n            cmd += (\n                f\"--load-poses {os.path.join(self.outdir, f'pose.{load_epoch}.pkl')} \"\n            )\n\n        out, err = run_command(cmd)\n        assert \") Finished in \" in out, err\n        assert os.path.exists(\n            os.path.join(self.outdir, f\"weights.{self.epochs}.pkl\")\n        ), err\n\n    def analyze(self, analysis_epoch: int) -> None:\n        out, err = run_command(f\"cryodrgn analyze {self.outdir} {analysis_epoch}\")\n        assert \") Finished in \" in out, err\n        assert os.path.isdir(\n            os.path.join(self.outdir, f\"analysis.{analysis_epoch}\")\n        ), err\n\n    def backproject(self) -> None:\n        out_path = os.path.join(self.outdir, \"backproject\")\n        out_fl = os.path.join(out_path, \"vol.mrc\")\n        in_poses = os.path.join(self.outdir, \"pose.pkl\")\n\n        out, err = run_command(\n            f\"cryodrgn backproject_voxel {self.particles} \"\n            f\"-o {out_fl} --poses {in_poses} \"\n        )\n        assert \"Backprojected 100 images in\" in out, err\n\n\n@pytest.fixture\ndef abinit_dir(request, tmpdir_factory) -> AbInitioDir:\n    args = AbInitioDir.parse_request(request.param)\n    out_lbl = f\"abinit-outs_{request.function.__name__}\"\n    args.update(dict(out_lbl=tmpdir_factory.mktemp(out_lbl)))\n\n    adir = AbInitioDir(**args)\n    yield adir\n    shutil.rmtree(adir.outdir)\n\n\n# ---------------------------------------------------------------------------\n# Dashboard split-suite shared fixtures\n# ---------------------------------------------------------------------------\n\nDASHBOARD_TRAIN_EPOCHS = 3\nDASHBOARD_ANALYZE_EPOCH = 2\n\n\ndef _dashboard_data_dir() -> str:\n    return os.path.join(os.path.dirname(__file__), \"data\")\n\n\ndef _dashboard_is_usable_workdir(workdir: str) -> bool:\n    required = [\n        os.path.join(workdir, \"config.yaml\"),\n        os.path.join(workdir, f\"weights.{DASHBOARD_ANALYZE_EPOCH}.pkl\"),\n        os.path.join(workdir, f\"z.{DASHBOARD_ANALYZE_EPOCH}.pkl\"),\n        os.path.join(workdir, f\"analyze.{DASHBOARD_ANALYZE_EPOCH}\", \"umap.pkl\"),\n    ]\n    return all(os.path.exists(p) for p in required)\n\n\ndef _dashboard_run_train_and_analyze(workdir: str) -> None:\n    data_dir = _dashboard_data_dir()\n    parser = argparse.ArgumentParser()\n    train_vae.add_args(parser)\n    train_args = parser.parse_args(\n        [\n            os.path.join(data_dir, \"hand.mrcs\"),\n            \"-o\",\n            workdir,\n            \"--poses\",\n            os.path.join(data_dir, \"hand_rot_trans.pkl\"),\n            \"--ctf\",\n            os.path.join(data_dir, \"test_ctf.100.pkl\"),\n            \"-b\",\n            \"8\",\n            \"--no-amp\",\n            \"-n\",\n            str(DASHBOARD_TRAIN_EPOCHS),\n            \"--zdim\",\n            \"4\",\n            \"--tdim\",\n            \"16\",\n            \"--tlayers\",\n            \"1\",\n            \"--seed\",\n            \"0\",\n            \"--no-analysis\",\n        ]\n    )\n    train_vae.main(train_args)\n\n    parser = argparse.ArgumentParser()\n    analyze.add_args(parser)\n    analyze_args = parser.parse_args(\n        [workdir, str(DASHBOARD_ANALYZE_EPOCH), \"--ksample\", \"5\", \"--pc\", \"2\"]\n    )\n    analyze.main(analyze_args)\n\n\n@pytest.fixture(scope=\"session\")\ndef dashboard_workdir(tmp_path_factory: pytest.TempPathFactory) -> str:\n    cache = os.environ.get(\"CRYODRGN_DASHBOARD_TEST_OUTDIR\")\n    if cache:\n        workdir = os.path.join(cache, \"pytest_dashboard_fixture\")\n        os.makedirs(workdir, exist_ok=True)\n    else:\n        workdir = str(tmp_path_factory.mktemp(\"dashboard_vae\"))\n\n    if not _dashboard_is_usable_workdir(workdir):\n        _dashboard_run_train_and_analyze(workdir)\n        assert _dashboard_is_usable_workdir(\n            workdir\n        ), f\"Dashboard fixture incomplete at {workdir!r}\"\n    return workdir\n\n\n@pytest.fixture(scope=\"session\")\ndef dashboard_experiment(dashboard_workdir: str) -> DashboardExperiment:\n    return load_experiment(dashboard_workdir)\n\n\n@pytest.fixture(scope=\"function\")\ndef flask_client(dashboard_workdir: str):\n    app = dash_app.create_app(workdir=dashboard_workdir)\n    with app.test_client() as client:\n        yield client\n"
  },
  {
    "path": "tests/data/FinalRefinement-OriginalParticles-PfCRT.star",
    "content": "# RELION; version 3.0.6\n\ndata_images\n\nloop_ \n_rlnAnglePsi #1 \n_rlnAngleRot #2 \n_rlnAngleTilt #3 \n_rlnClassNumber #4 \n_rlnCoordinateX #5 \n_rlnCoordinateY #6 \n_rlnCtfFigureOfMerit #7 \n_rlnCtfMaxResolution #8 \n_rlnDefocusAngle #9 \n_rlnDefocusU #10 \n_rlnDefocusV #11 \n_rlnDetectorPixelSize #12 \n_rlnImageName #13 \n_rlnImageOriginalName #14 \n_rlnMagnification #15 \n_rlnMicrographName #16 \n_rlnOriginX #17 \n_rlnOriginY #18 \n_rlnPhaseShift #19 \n_rlnRandomSubset #20 \n_rlnSphericalAberration #21 \n_rlnVoltage #22 \n   98.225690    16.093530    86.352776            1   323.000000  3210.000000     0.000000     0.000000    87.629070 15686.000000 17521.400000     1.035000 000001@Extract/job012/FinalRefinement-OriginalParticles-PfCRT.mrcs 000001@J407/imported/subtracted.mrcs 10000.000000 Patch2_micrographs/18jun08i_b1g1_00001gr_00021sq_v02_00003hln_00002enn-b-DW.mrc     -0.14063     -0.04688     0.000000            2     0.001000   300.000000 \n   -12.76814     9.049278    56.252975            1  3568.000000   864.000000     0.000000     0.000000    87.629070 16061.000000 17896.400000     1.035000 000002@Extract/job012/FinalRefinement-OriginalParticles-PfCRT.mrcs 000002@J407/imported/subtracted.mrcs 10000.000000 Patch2_micrographs/18jun08i_b1g1_00001gr_00021sq_v02_00003hln_00002enn-b-DW.mrc     -0.14062     0.046875     0.000000            1     0.001000   300.000000 \n  164.730220    76.378900   103.415276            1  1838.000000  2218.000000     0.000000     0.000000    10.870927 15184.000000 16345.900000     1.035000 000003@Extract/job012/FinalRefinement-OriginalParticles-PfCRT.mrcs 000003@J407/imported/subtracted.mrcs 10000.000000 Patch2_micrographs/18jun08i_b1g1_00001gr_00021sq_v02_00003hln_00004enn-b-DW.mrc     -0.10937     -0.23438     0.000000            2     0.001000   300.000000 \n   33.084705    -82.83045    96.401090            1  2021.000000  1614.000000     0.000000     0.000000    10.870927 15686.700000 16848.600000     1.035000 000004@Extract/job012/FinalRefinement-OriginalParticles-PfCRT.mrcs 000004@J407/imported/subtracted.mrcs 10000.000000 Patch2_micrographs/18jun08i_b1g1_00001gr_00021sq_v02_00003hln_00004enn-b-DW.mrc     0.140625     0.015625     0.000000            2     0.001000   300.000000 \n  154.973890   -115.40303    84.934080            1  2866.000000  2488.000000     0.000000     0.000000    10.903939 14106.600000 15297.200000     1.035000 000005@Extract/job012/FinalRefinement-OriginalParticles-PfCRT.mrcs 000006@J407/imported/subtracted.mrcs 10000.000000 Patch2_micrographs/18jun08i_b1g1_00001gr_00021sq_v02_00004hln_00002enn-b-DW.mrc     -0.04688     0.203125     0.000000            2     0.001000   300.000000 \n\n"
  },
  {
    "path": "tests/data/empiar_10076_7.star",
    "content": "data_\n\nloop_\n_rlnImageName #1\n_rlnMicrographName #2\n_rlnDefocusU #3\n_rlnDefocusV #4\n_rlnDefocusAngle #5\n_rlnVoltage #6\n_rlnSphericalAberration #7\n_rlnAmplitudeContrast #8\n_rlnMagnification #9\n_rlnDetectorPixelSize #10\n1@empiar_10076_7.mrc 1 15301.1 14916.4 5.28  300 2.7 0.07 38168 5\n2@empiar_10076_7.mrc 2 15303.0 14918.4 5.28  300 2.7 0.07 38168 5\n3@empiar_10076_7.mrc 3 15150.7 14766.0 5.28  300 2.7 0.07 38168 5\n4@empiar_10076_7.mrc 4 15181.9 14797.3 5.28  300 2.7 0.07 38168 5\n5@empiar_10076_7.mrc 5 15366.8 14982.2 5.28  300 2.7 0.07 38168 5\n6@empiar_10076_7.mrc 6 15305.0 14920.3 5.28  300 2.7 0.07 38168 5\n7@empiar_10076_7.mrc 7 15177.4 14792.7 5.28  300 2.7 0.07 38168 5\n"
  },
  {
    "path": "tests/data/het_config.yaml",
    "content": "dataset_args:\n  ctf: null\n  datadir: null\n  ind: null\n  invert_data: true\n  keepreal: false\n  norm:\n  - 0.0\n  - 94.4266\n  particles: testing/data/hand.mrcs\n  window: true\n  window_r: 0.85\nlattice_args:\n  D: 65\n  extent: 0.5\n  ignore_DC: true\nmodel_args:\n  activation: relu\n  domain: hartley\n  enc_mask: 32\n  encode_mode: resid\n  feat_sigma: 0.5\n  pdim: 8\n  pe_dim: 8\n  pe_type: gaussian\n  players: 3\n  qdim: 8\n  qlayers: 2\n  zdim: 8\nseed: 38928\n"
  },
  {
    "path": "tests/data/relion31.6opticsgroups.star",
    "content": "# Created 2024-05-20 17:39:07.660886\n\ndata_optics\n\nloop_\n_rlnOpticsGroup\n_rlnOpticsGroupName\n_rlnAmplitudeContrast\n_rlnSphericalAberration\n_rlnVoltage\n_rlnImagePixelSize\n_rlnImageSize\n_rlnImageDimensionality\n_rlnCtfDataAreCtfPremultiplied\n_rlnBeamTiltX\n_rlnBeamTiltY\n_rlnOddZernike\n_rlnEvenZernike\n_rlnMagMat00\n_rlnMagMat01\n_rlnMagMat10\n_rlnMagMat11\n_rlnMicrographPixelSize\n1 opticsGroup5 0.100000 2.700000 200.000000 1.250000 196 2 0 0.657334 0.884982 [1.70554063513,1.2131261042,2.54522458134,0,0,3.56183614819] [2.28053454247,27.0686280677,4.14969772587,31.2522100966,13.991917304,9.07019917245,1.89154916675,9.99081042979,10.2031413351] 1.011472 0.004231 0.004560 1.008858 1.250000\n2 opticsGroup3 0.100000 2.700000 200.000000 1.240000 196 2 0 0.003119 0.358234 [0.344534641293,0.211712272982,-5.82415906716,0,0,2.65234983837] [1.37540320221,6.84311660423,2.4307337951,3.57003255834,4.58122557631,2.49006083285,1.09455109663,-0.264709029395,13.2011829714] 0.993895 0.010413 0.008515 0.994730 1.240000\n3 opticsGroup2 0.100000 2.700000 200.000000 1.250000 196 2 0 -0.24449 0.600143 [0.804124927631,-0.324810461985,4.04395896233,0,0,-1.57369036626] [14.6742442424,24.0939568982,22.5612916046,15.4846056277,7.31310447484,8.44138991545,7.91541136364,4.87460762308,20.8102283502] 1.022378 0.011659 0.010491 1.020310 1.250000\n4 opticsGroup1 0.100000 2.600000 200.000000 1.250000 196 2 0 0.295988 0.614989 [0.875185976399,0.645654616412,1.97099862689,0,0,0.609470721269] [5.18511088446,3.68293661858,8.15059870627,-6.43142406131,9.3014082614,2.37387150425,2.99675153925,-5.07651678291,10.8831229456] 1.020955 0.012392 0.013070 1.019583 1.250000\n5 opticsGroup4 0.100000 2.700000 200.000000 1.240000 196 2 0 -0.05841 -0.14064 [-0.122672847719,-0.00493892512848,-10.1300509188,0,0,0.380003655589] [-0.0642652610346,-0.554032396472,0.0310722871282,-0.621261326426,3.6478709277,-0.108828364676,0.122849681613,-0.32296718282,15.3933292503] 1.011485 0.008544 0.010843 1.007989 1.240000\n6 opticsGroup6 0.100000 2.700000 200.000000 1.250000 196 2 0 -1.28823 2.446621 [2.87241841102,-1.78863340959,9.94459348609,0,0,-8.42736370259] [0.917037189491,2.75883401996,0.993498248947,-6.41786385572,-10.7155097657,0.591764679955,0.117077689533,-2.19636366828,-1.61338028088] 1.006131 -0.00887 -0.00768 0.999765 1.035000\n\n\ndata_particles\n\nloop_\n_rlnMicrographName\n_rlnCoordinateX\n_rlnCoordinateY\n_rlnDefocusU\n_rlnDefocusV\n_rlnDefocusAngle\n_rlnCtfFigureOfMerit\n_rlnAutopickFigureOfMerit\n_rlnPhaseShift\n_rlnImageName\n_rlnOpticsGroup\n_rlnAngleRot\n_rlnAngleTilt\n_rlnAnglePsi\n_rlnOriginXAngst\n_rlnOriginYAngst\n_rlnClassNumber\n_rlnNormCorrection\n_rlnLogLikeliContribution\n_rlnMaxValueProbDistribution\n_rlnNrOfSignificantSamples\n_rlnRandomSubset\n_rlnGroupNumber\nMotionCorr/job002/Micrographs/0003.mrc 2417.658855 1078.795983 10352.805929 8905.919375 60.889370 0.095315 0.081146 0.000000 3@Polish/job520/Micrographs/0003_shiny.mrcs 6 -128.10516 37.068920 -82.17809 13.284554 -3.21701 1 1.000230 1.322898e+05 0.066383 9 2 1\nMotionCorr/job002/Micrographs/0027.mrc 5056.856171 500.869564 10761.768721 9260.774448 58.791519 0.089770 0.026048 0.000000 279@Polish/job520/Micrographs/0027_shiny.mrcs 6 -41.13825 51.379323 22.146975 -24.21545 -25.71701 1 1.005667 1.322513e+05 0.164818 13 2 23\nMotionCorr/job002/Micrographs/0040.mrc 4026.220723 1454.448156 14197.948733 12775.944294 58.825603 0.114223 0.066814 0.000000 68@Polish/job520/Micrographs/0040_shiny.mrcs 6 -114.92957 47.963188 -166.59197 -2.96545 3.950179 1 1.019011 1.323233e+05 0.178354 19 2 35\nMotionCorr/job002/Micrographs/0055.mrc 1810.836115 298.595317 11266.949912 9829.168107 59.562605 0.120796 0.074172 0.000000 19@Polish/job520/Micrographs/0055_shiny.mrcs 6 -136.19285 40.209451 -39.15146 4.867366 -0.46545 1 1.002227 1.321607e+05 0.160378 16 2 48\nMotionCorr/job002/Micrographs/0068.mrc 3949.163867 2282.809357 14651.257685 13253.302132 58.499787 0.105141 0.051977 0.000000 168@Polish/job520/Micrographs/0068_shiny.mrcs 6 -113.83002 70.695653 -45.76191 15.532991 -5.71701 1 1.001850 1.323708e+05 0.080139 20 2 59\nMotionCorr/job002/Micrographs/0095.mrc 96.321070 2282.809357 16773.583597 15492.785456 59.245941 0.087818 0.063726 0.000000 77@Polish/job520/Micrographs/0095_shiny.mrcs 6 -113.59448 40.072723 -154.78709 9.867366 14.867366 1 0.965522 1.323618e+05 0.053326 26 1 78\nMotionCorr/job002/Micrographs/0153.mrc 606.822741 2725.886279 9259.725214 8028.612797 59.493305 0.105541 0.075905 0.000000 10@Polish/job520/Micrographs/0153_shiny.mrcs 6 -111.28283 44.759418 -2.48646 12.367366 -12.29982 1 1.005214 1.324045e+05 0.154894 13 1 128\nMotionCorr/job002/Micrographs/0169.mrc 2465.819390 1964.949827 12635.908398 11498.291825 59.455850 0.100054 0.049984 0.000000 141@Polish/job520/Micrographs/0169_shiny.mrcs 6 -130.71219 39.791233 -70.97951 1.782991 13.284554 1 1.020624 1.323767e+05 0.178979 7 1 141\nMotionCorr/job002/Micrographs/0237.mrc 3120.802666 2003.478254 9625.967919 8348.265589 58.647812 0.118698 0.061027 0.000000 54@Polish/job520/Micrographs/0237_shiny.mrcs 6 -121.74056 49.203455 24.148733 17.367366 -18.21701 1 1.001510 1.322640e+05 0.154712 6 1 187\nMotionCorr/job002/Micrographs/0248.mrc 250.434782 2822.207349 9253.338994 7983.208719 58.477397 0.114538 0.050427 0.000000 119@Polish/job520/Micrographs/0248_shiny.mrcs 6 -126.96824 51.949099 -66.83446 19.867366 -9.79982 1 1.027814 1.324149e+05 0.135731 9 1 197\nMotionCorr/job002/Micrographs/0253.mrc 5153.177241 1204.013374 12846.420531 11576.087196 58.225041 0.111540 0.076404 0.000000 51@Polish/job520/Micrographs/0253_shiny.mrcs 6 -113.23370 58.072526 127.723877 -7.63263 -8.21701 1 1.005264 1.324222e+05 0.116040 24 2 202\nMotionCorr/job002/Micrographs/0263.mrc 2128.695645 741.672238 10273.231378 8979.692724 58.484293 0.109185 0.051057 0.000000 169@Polish/job520/Micrographs/0263_shiny.mrcs 6 -127.68379 50.415758 -161.98533 9.282991 -24.21545 1 1.011592 1.323491e+05 0.192208 16 2 210\nMotionCorr/job002/Micrographs/0269.mrc 105.953177 3265.284271 13108.919781 11858.404043 58.717494 0.115345 0.031829 0.000000 321@Polish/job520/Micrographs/0269_shiny.mrcs 6 -135.38290 44.118638 -178.39772 16.782991 -21.96701 1 0.972330 1.323567e+05 0.072061 12 2 216\nMotionCorr/job002/Micrographs/0279.mrc 375.652173 1387.023407 10414.592642 9138.327031 59.100153 0.113946 0.058574 0.000000 120@Polish/job520/Micrographs/0279_shiny.mrcs 6 -104.14368 54.413531 -159.10562 -16.96701 2.367366 1 1.011174 1.322509e+05 0.338028 5 1 222\nMotionCorr/job002/Micrographs/0290.mrc 915.050164 2928.160526 10086.039908 8812.431593 59.487184 0.116033 0.048955 0.000000 164@Polish/job520/Micrographs/0290_shiny.mrcs 6 -123.66568 47.620098 -123.50576 4.867366 10.532991 1 1.004953 1.322802e+05 0.078619 20 2 231\nMotionCorr/job002/Micrographs/0295.mrc 1579.665547 2562.140460 10636.438861 9326.648886 58.651576 0.097028 0.055504 0.000000 128@Polish/job520/Micrographs/0295_shiny.mrcs 6 -111.82328 58.764711 -167.11876 -14.79982 3.617366 1 1.014879 1.322532e+05 0.086364 24 2 235\nMotionCorr/job002/Micrographs/0308.mrc 2176.856180 2446.555176 11596.495867 10281.332711 58.708060 0.111602 0.075079 0.000000 29@Polish/job520/Micrographs/0308_shiny.mrcs 6 -124.91998 46.830703 -74.75658 8.617366 0.532991 1 1.017833 1.324244e+05 0.081580 22 1 248\nMotionCorr/job002/Micrographs/0313.mrc 4912.374566 2003.478254 13157.474498 11845.376805 57.945881 0.114123 0.066772 0.000000 113@Polish/job520/Micrographs/0313_shiny.mrcs 6 -78.15553 51.987718 -30.18139 -2.96545 -6.04982 1 1.022071 1.322071e+05 0.067475 16 1 253\nMotionCorr/job002/Micrographs/0361.mrc 5047.224064 1194.381267 8383.558956 7046.642291 58.087512 0.087056 0.052540 0.000000 17@Polish/job520/Micrographs/0361_shiny.mrcs 6 98.562271 133.474056 174.974234 -12.63263 12.700179 1 1.021298 1.326634e+05 0.074687 34 2 280\nMotionCorr/job002/Micrographs/0383.mrc 4199.598649 3544.615373 15610.888956 14324.721137 58.110290 0.103902 0.054247 0.000000 165@Polish/job520/Micrographs/0383_shiny.mrcs 6 -127.95945 58.867866 129.531853 -19.46701 -3.21701 1 1.004477 1.321078e+05 0.125040 14 1 298\nMotionCorr/job002/Micrographs/0502.mrc 1069.163876 924.682271 12555.478507 11247.782992 58.951106 0.099003 0.080589 0.000000 16@Polish/job520/Micrographs/0502_shiny.mrcs 6 -122.28234 46.416771 65.417540 -1.38263 -15.46545 1 1.000875 1.323590e+05 0.103268 22 1 365\nMotionCorr/job002/Micrographs/0507.mrc 4209.230756 2369.498320 15000.678845 13715.397949 57.438546 0.107378 0.064045 0.000000 141@Polish/job520/Micrographs/0507_shiny.mrcs 6 -122.32593 61.591003 12.829240 16.782991 -16.04982 1 1.006694 1.322348e+05 0.186635 12 2 370\nMotionCorr/job002/Micrographs/0516.mrc 3872.107011 1704.882938 13235.329617 11902.013684 57.190663 0.102894 0.075679 0.000000 58@Polish/job520/Micrographs/0516_shiny.mrcs 6 -115.00510 56.305662 145.539400 -24.46701 1.782991 1 1.003744 1.321527e+05 0.113933 7 2 378\nMotionCorr/job002/Micrographs/0528.mrc 4353.712361 3689.096978 7152.348677 5710.637580 58.687462 0.078735 0.051035 0.000000 70@Polish/job520/Micrographs/0528_shiny.mrcs 6 -114.24077 63.225084 -123.55215 -4.46701 4.867366 1 1.010552 1.324465e+05 0.095960 8 1 389\nMotionCorr/job002/Micrographs/18_3_0001.mrc 588.000000 243.000000 9606.552217 9384.685291 130.521860 0.238252 0.088322 0.000000 224@Polish/job801/Micrographs/18_3_0001_shiny.mrcs 5 104.869765 165.825885 135.932047 -9.14545 -4.18545 1 0.770400 1.289878e+05 0.194178 5 2 406\nMotionCorr/job002/Micrographs/18_3_0034.mrc 2700.000000 469.000000 6208.759538 6006.004427 142.988163 0.161322 0.078918 0.000000 247@Polish/job801/Micrographs/18_3_0034_shiny.mrcs 5 -0.84334 72.308824 -144.60613 1.107366 2.680179 1 0.773589 1.292269e+05 0.213105 13 1 420\nMotionCorr/job002/Micrographs/18_3_0069.mrc 4142.000000 2100.000000 7127.567787 6875.116254 131.827170 0.180974 0.086605 0.000000 207@Polish/job801/Micrographs/18_3_0069_shiny.mrcs 5 -7.17351 86.297368 119.815228 2.347366 6.067366 1 0.777576 1.291985e+05 0.136873 16 1 436\nMotionCorr/job002/Micrographs/18_3_0101.mrc 3102.000000 111.000000 9177.181944 8952.249094 153.540970 0.263398 0.056013 0.000000 288@Polish/job801/Micrographs/18_3_0101_shiny.mrcs 5 -9.30189 71.059463 -139.85330 1.772991 3.012991 1 0.781706 1.292059e+05 0.112026 12 1 454\nMotionCorr/job002/Micrographs/18_3_0131.mrc 437.000000 3159.000000 5305.439361 5069.621269 143.512998 0.228687 0.070500 0.000000 234@Polish/job801/Micrographs/18_3_0131_shiny.mrcs 5 2.331906 62.969204 -60.72575 1.772991 -4.18545 1 0.770801 1.289819e+05 0.152807 16 1 472\nMotionCorr/job002/Micrographs/18_3_0154.mrc 4856.000000 1805.000000 10083.175292 9878.218618 137.329495 0.287136 0.094164 0.000000 209@Polish/job801/Micrographs/18_3_0154_shiny.mrcs 5 -5.06870 77.250215 -144.57444 0.532991 0.200179 1 0.771215 1.291291e+05 0.120209 19 1 488\nMotionCorr/job002/Micrographs/18_3_0179.mrc 2301.000000 1099.000000 8519.089412 8308.161289 155.960558 0.214453 0.095368 0.000000 234@Polish/job801/Micrographs/18_3_0179_shiny.mrcs 5 -6.13130 69.475391 -74.72100 0.200179 -3.85263 1 0.776632 1.291354e+05 0.290123 8 1 504\nMotionCorr/job002/Micrographs/18_3_0209.mrc 383.000000 2457.000000 9658.014750 8606.790221 169.225049 -0.05342 0.052315 0.000000 166@Polish/job801/Micrographs/18_3_0209_shiny.mrcs 5 -10.02325 59.928680 -49.37228 -4.42701 -2.61263 1 0.769913 1.292105e+05 0.142260 16 2 522\nMotionCorr/job002/Micrographs/18_3_0348.mrc 2991.000000 343.000000 7410.056931 7122.233662 144.621551 0.127971 0.054702 0.000000 129@Polish/job801/Micrographs/18_3_0348_shiny.mrcs 5 -8.23887 76.334710 -13.30052 -3.51982 -3.85263 1 0.771747 1.290929e+05 0.153698 5 1 540\nMotionCorr/job002/Micrographs/18_3_0404.mrc 4069.000000 1711.000000 5757.097795 5499.743915 141.400223 0.255883 0.034338 0.000000 300@Polish/job801/Micrographs/18_3_0404_shiny.mrcs 5 -10.72143 64.632561 -95.30756 -1.70545 -2.94545 1 0.777208 1.291169e+05 0.190862 5 1 564\nMotionCorr/job002/Micrographs/18_3_0427.mrc 2159.000000 3149.000000 5146.430476 4720.274297 163.555366 0.224658 0.037917 0.000000 225@Polish/job801/Micrographs/18_3_0427_shiny.mrcs 5 -11.05803 75.108528 -7.18533 -1.70545 -3.51982 1 0.771666 1.290397e+05 0.081307 22 1 578\nMotionCorr/job002/Micrographs/18_3_0450.mrc 5092.000000 4030.000000 10721.561184 10474.825072 158.205608 0.269370 0.162116 0.000000 211@Polish/job801/Micrographs/18_3_0450_shiny.mrcs 5 -4.36508 76.025029 93.076674 -3.51982 -1.03982 1 0.495825 1.292406e+05 0.161420 13 2 590\nMotionCorr/job002/Micrographs/18_3_0471.mrc 1315.000000 734.000000 4693.210020 4432.987784 150.837987 0.248489 0.048422 0.000000 254@Polish/job801/Micrographs/18_3_0471_shiny.mrcs 5 -21.28937 69.182756 65.081971 -5.42545 -3.85263 1 0.773886 1.292441e+05 0.148088 11 2 604\nMotionCorr/job002/Micrographs/18_3_0490.mrc 3384.000000 3182.000000 6085.461585 5794.424346 147.446938 0.201269 0.062621 0.000000 241@Polish/job801/Micrographs/18_3_0490_shiny.mrcs 5 1.270481 74.174907 114.127728 -2.94545 -0.46545 1 0.775793 1.292539e+05 0.083795 12 2 617\nMotionCorr/job002/Micrographs/18_3_0509.mrc 5359.000000 2948.000000 7573.152777 7227.034771 143.184509 0.118926 0.030485 0.000000 372@Polish/job801/Micrographs/18_3_0509_shiny.mrcs 5 -10.70032 79.082296 40.154563 -5.09263 -4.18545 1 0.774586 1.291365e+05 0.187422 17 2 629\nMotionCorr/job002/Micrographs/18_3_0531.mrc 4337.000000 1177.000000 9175.417517 8894.933715 138.173550 0.245254 0.052180 0.000000 369@Polish/job801/Micrographs/18_3_0531_shiny.mrcs 5 -20.60211 63.327771 -82.10358 -4.42701 -3.85263 1 0.759062 1.291881e+05 0.163986 21 1 642\nMotionCorr/job002/Micrographs/18_3_0547.mrc 2934.000000 3967.000000 8168.257555 7870.615339 139.978066 0.127548 0.096786 0.000000 219@Polish/job801/Micrographs/18_3_0547_shiny.mrcs 5 1.625109 66.261128 -116.96950 1.440179 -1.03982 1 0.780380 1.291311e+05 0.099637 10 1 654\nMotionCorr/job002/Micrographs/18_3_0565.mrc 259.000000 2255.000000 8606.182283 8272.845336 151.323909 0.204820 0.094004 0.000000 256@Polish/job801/Micrographs/18_3_0565_shiny.mrcs 5 -9.29877 73.559752 15.302001 -1.37263 -3.51982 1 0.775117 1.290377e+05 0.102268 19 1 666\nMotionCorr/job002/Micrographs/18_3_0583.mrc 4187.000000 847.000000 8446.937876 8094.976006 135.861264 0.174995 0.049859 0.000000 289@Polish/job801/Micrographs/18_3_0583_shiny.mrcs 5 -9.65727 68.841882 -97.66209 -1.03982 -3.51982 1 0.766458 1.291070e+05 0.164124 5 2 678\nMotionCorr/job002/Micrographs/18_3_0600.mrc 4191.000000 1065.000000 6860.163635 6594.221840 144.401775 0.102943 0.041778 0.000000 202@Polish/job801/Micrographs/18_3_0600_shiny.mrcs 5 -11.06743 68.843667 -24.99492 -3.51982 -2.94545 1 0.770206 1.291114e+05 0.093735 11 1 691\nMotionCorr/job002/Micrographs/18_3_0627.mrc 364.000000 2422.000000 6065.866170 5778.471409 146.389759 0.201625 0.046452 0.000000 217@Polish/job801/Micrographs/18_3_0627_shiny.mrcs 5 -20.61787 58.565362 41.654085 3.254554 -4.42701 1 0.775532 1.291832e+05 0.151723 13 2 708\nMotionCorr/job002/Micrographs/18_3_0653.mrc 1375.000000 3513.000000 6113.438103 5822.662170 139.773824 0.182432 0.057820 0.000000 307@Polish/job801/Micrographs/18_3_0653_shiny.mrcs 5 1.273386 62.634642 -62.59210 0.532991 -5.09263 1 0.775137 1.291269e+05 0.109365 19 2 725\nMotionCorr/job002/Micrographs/18_3_0689.mrc 4793.000000 1608.000000 6991.329913 6745.124446 154.345303 0.111546 0.061789 0.000000 188@Polish/job801/Micrographs/18_3_0689_shiny.mrcs 5 136.252675 92.993155 -152.86744 -1.37263 0.774554 1 0.774459 1.292389e+05 0.085493 23 2 749\nMotionCorr/job002/Micrographs/18_3_0727.mrc 3978.000000 79.000000 7876.479139 7666.713214 153.182296 0.127380 0.045857 0.000000 40@Polish/job801/Micrographs/18_3_0727_shiny.mrcs 5 -23.75556 69.507666 101.662029 6.732991 -24.26701 1 0.737436 1.291678e+05 0.114273 8 2 767\nMotionCorr/job002/Micrographs/18_3_0767.mrc 5333.000000 2001.000000 4603.686563 4150.994685 134.669070 0.231073 0.075687 0.000000 202@Polish/job801/Micrographs/18_3_0767_shiny.mrcs 5 -11.43283 61.294992 27.981987 -3.85263 -2.27982 1 0.775841 1.293192e+05 0.243444 10 2 788\nMotionCorr/job002/Micrographs/18_3_0792.mrc 5197.000000 1164.000000 9911.990006 9604.554864 156.133746 0.256659 0.078308 0.000000 291@Polish/job801/Micrographs/18_3_0792_shiny.mrcs 5 -15.27982 77.568179 27.063553 -5.66701 -2.61263 1 0.770652 1.291868e+05 0.137823 23 2 800\nMotionCorr/job002/Micrographs/test_0018.mrc 2880.000000 704.000000 11893.396219 11605.209604 138.499737 0.124768 0.057580 0.000000 155@Polish/job802/Micrographs/test_0018_shiny.mrcs 2 93.060250 147.046502 -76.47542 1.440179 -6.90701 1 0.717480 1.288605e+05 0.247489 7 1 813\nMotionCorr/job002/Micrographs/test_0045.mrc 1184.000000 504.000000 11574.472448 11328.003198 164.762905 0.148282 0.084821 0.000000 98@Polish/job802/Micrographs/test_0045_shiny.mrcs 2 106.746469 130.353702 -48.57396 -9.14545 -11.29263 1 0.734758 1.288153e+05 0.236970 6 2 836\nMotionCorr/job002/Micrographs/test_0150.mrc 3200.000000 1272.000000 8744.761162 8493.739659 157.035783 0.102593 0.096424 0.000000 131@Polish/job802/Micrographs/test_0150_shiny.mrcs 2 91.628424 129.081813 -57.02649 -5.42545 -11.29263 1 0.721325 1.289029e+05 0.111003 10 1 860\nMotionCorr/job002/Micrographs/test_0180.mrc 5472.000000 1368.000000 6077.438608 5884.642437 138.488043 0.047143 0.086954 0.000000 49@Polish/job802/Micrographs/test_0180_shiny.mrcs 2 -24.02063 156.431374 60.662691 -12.86545 -8.81263 1 0.711322 1.287489e+05 0.123006 8 2 880\nMotionCorr/job002/Micrographs/test_0209.mrc 4920.000000 3656.000000 7082.701494 6670.654590 120.752770 0.065169 0.070440 0.000000 143@Polish/job802/Micrographs/test_0209_shiny.mrcs 2 50.016096 109.837583 17.701103 -5.66701 0.200179 1 0.712040 1.288978e+05 0.416495 7 1 896\nMotionCorr/job002/Micrographs/test_0239.mrc 2816.000000 2944.000000 7422.456089 7103.745160 129.251790 0.093931 0.094060 0.000000 123@Polish/job802/Micrographs/test_0239_shiny.mrcs 2 40.655030 156.500808 87.656386 -2.27982 -15.01263 1 0.711366 1.288169e+05 0.198022 19 2 915\nMotionCorr/job002/Micrographs/test_0271.mrc 4288.000000 2912.000000 6035.762841 5924.895368 106.714090 0.039352 0.081113 0.000000 81@Polish/job802/Micrographs/test_0271_shiny.mrcs 2 92.322184 129.859888 -56.09477 -3.85263 -8.81263 1 0.723713 1.289320e+05 0.177498 10 2 935\nMotionCorr/job002/Micrographs/test_0301.mrc 2944.000000 1000.000000 8218.865501 7896.060300 156.929681 0.125843 0.077842 0.000000 124@Polish/job802/Micrographs/test_0301_shiny.mrcs 2 43.113599 149.373699 96.690991 0.200179 -9.14545 1 0.735640 1.287183e+05 0.124805 10 2 950\nMotionCorr/job002/Micrographs/test_0335.mrc 4120.000000 1832.000000 6969.953785 6694.754793 134.144820 0.109239 0.064343 0.000000 69@Polish/job802/Micrographs/test_0335_shiny.mrcs 2 118.867311 139.520257 -71.11035 -1.70545 0.532991 1 0.731846 1.287719e+05 0.182014 8 1 974\nMotionCorr/job002/Micrographs/test_0398.mrc 4280.000000 3952.000000 6940.105212 6475.328752 140.116836 0.052799 0.044140 0.000000 85@Polish/job802/Micrographs/test_0398_shiny.mrcs 2 -1.24730 41.829210 -43.81909 -5.09263 2.680179 1 0.740465 1.287985e+05 0.243195 11 1 1011\nMotionCorr/job002/Micrographs/test_0428.mrc 3896.000000 2432.000000 9446.753722 9001.142626 126.553760 0.194789 0.035329 0.000000 56@Polish/job802/Micrographs/test_0428_shiny.mrcs 2 26.313721 162.382162 145.376407 8.547366 -7.57263 1 0.735147 1.285426e+05 0.156502 13 2 1037\nMotionCorr/job002/Micrographs/test_0460.mrc 4840.000000 80.000000 7881.156046 7486.834412 142.543567 0.044505 0.056752 0.000000 71@Polish/job802/Micrographs/test_0460_shiny.mrcs 2 -172.37095 134.221550 -83.59015 7.640179 -4.42701 1 0.679483 1.289260e+05 0.158626 22 1 1060\nMotionCorr/job002/Micrographs/test_0500.mrc 1600.000000 888.000000 9173.333655 8651.178710 118.301900 0.104328 0.053862 0.000000 102@Polish/job802/Micrographs/test_0500_shiny.mrcs 2 95.667739 112.069608 -22.71740 -10.05263 -13.77263 1 0.717638 1.286594e+05 0.127713 36 1 1079\nMotionCorr/job002/Micrographs/test_0532.mrc 2880.000000 312.000000 7085.188959 6689.726129 145.771565 0.050077 0.030026 0.000000 21@Polish/job802/Micrographs/test_0532_shiny.mrcs 2 70.274056 133.268920 -102.03153 -7.57263 -1.37263 1 0.724250 1.289011e+05 0.295284 9 1 1092\nMotionCorr/job002/Micrographs/test_0621.mrc 4160.000000 3368.000000 6636.267322 6194.348857 131.476780 0.005170 0.093262 0.000000 33@Polish/job802/Micrographs/test_0621_shiny.mrcs 2 -1.22088 135.757038 69.617865 2.014554 -5.66701 1 0.715811 1.288160e+05 0.206323 7 1 1125\nMotionCorr/job002/Micrographs/test_0640.mrc 3944.000000 2456.000000 7981.634769 7225.655562 140.179385 0.064864 0.093237 0.000000 122@Polish/job802/Micrographs/test_0640_shiny.mrcs 2 116.529078 165.904873 -105.34926 -8.47982 -8.47982 1 0.724327 1.288176e+05 0.177919 9 1 1138\nMotionCorr/job002/Micrographs/test_0658.mrc 4736.000000 552.000000 8133.050813 7734.080310 125.990080 0.093212 0.063228 0.000000 171@Polish/job802/Micrographs/test_0658_shiny.mrcs 2 36.603021 123.892981 25.708881 -13.10701 -6.33263 1 0.705730 1.286773e+05 0.133317 11 1 1153\nMotionCorr/job002/Micrographs/test_0674.mrc 5080.000000 1648.000000 6952.825458 6452.073869 111.423630 0.036916 0.080605 0.000000 81@Polish/job802/Micrographs/test_0674_shiny.mrcs 2 85.617851 131.782598 -20.95436 -11.86701 -8.81263 1 0.711467 1.288425e+05 0.193023 10 2 1168\nMotionCorr/job002/Micrographs/test_0686.mrc 1368.000000 3192.000000 6374.536205 5879.572857 137.877918 0.020832 0.072554 0.000000 8@Polish/job802/Micrographs/test_0686_shiny.mrcs 2 26.182812 140.879603 73.995500 -4.75982 1.440179 1 0.715138 1.287573e+05 0.165601 10 1 1179\nMotionCorr/job002/Micrographs/test_0701.mrc 4776.000000 864.000000 6885.845465 6315.851100 105.716760 0.044728 0.080237 0.000000 102@Polish/job802/Micrographs/test_0701_shiny.mrcs 2 15.161261 158.273775 95.079451 0.774554 -2.27982 1 0.715497 1.287250e+05 0.136138 9 1 1191\nMotionCorr/job002/Micrographs/test_0713.mrc 3904.000000 1112.000000 8578.077644 7829.991957 125.884440 0.084333 0.076051 0.000000 242@Polish/job802/Micrographs/test_0713_shiny.mrcs 2 35.235272 118.289052 14.017156 -5.66701 -8.14701 1 0.714266 1.287733e+05 0.155168 11 1 1201\nMotionCorr/job002/Micrographs/test_0724.mrc 4936.000000 1128.000000 11587.518840 10823.950207 117.942700 0.144602 0.085257 0.000000 177@Polish/job802/Micrographs/test_0724_shiny.mrcs 2 106.014926 168.777761 -108.22524 -11.29263 -8.14701 1 0.726633 1.287812e+05 0.227644 10 2 1210\nMotionCorr/job002/Micrographs/test_0738.mrc 2840.000000 1392.000000 6194.232402 5671.662837 100.461970 0.030581 0.070697 0.000000 106@Polish/job802/Micrographs/test_0738_shiny.mrcs 2 -1.37278 148.877828 86.029325 -10.62701 -12.53263 1 0.732801 1.286901e+05 0.278532 12 1 1220\nMotionCorr/job002/Micrographs/test_0750.mrc 4344.000000 1376.000000 9668.134685 9209.355223 137.808755 0.127444 0.046674 0.000000 127@Polish/job802/Micrographs/test_0750_shiny.mrcs 2 -174.83282 129.101380 -84.55683 1.107366 5.734554 1 0.713964 1.288603e+05 0.132286 11 1 1231\nMotionCorr/job002/Micrographs/test_0760.mrc 4200.000000 1064.000000 10110.514700 9813.045923 147.964922 0.088843 0.077201 0.000000 86@Polish/job802/Micrographs/test_0760_shiny.mrcs 2 -170.76449 155.363393 23.369974 2.347366 -3.51982 1 0.726414 1.287452e+05 0.304029 5 2 1240\nMotionCorr/job002/Micrographs/test_0771.mrc 4296.000000 3968.000000 11719.734145 11594.908575 124.803700 0.119596 0.101678 0.000000 51@Polish/job802/Micrographs/test_0771_shiny.mrcs 2 113.462273 128.472475 109.899882 -0.13263 -13.10701 1 0.720077 1.289225e+05 0.122819 19 1 1249\nMotionCorr/job002/Micrographs/test_0782.mrc 3920.000000 2448.000000 5929.337778 5319.288060 103.410720 0.039907 0.043527 0.000000 60@Polish/job802/Micrographs/test_0782_shiny.mrcs 2 175.940003 143.607601 -61.21649 5.160179 -4.75982 1 0.728768 1.287921e+05 0.119325 22 1 1258\nMotionCorr/job002/Micrographs/test_0791.mrc 3832.000000 3320.000000 6514.989980 5688.663060 132.873370 0.024257 0.043897 0.000000 129@Polish/job802/Micrographs/test_0791_shiny.mrcs 2 103.965121 127.274649 -23.71511 11.027366 -7.57263 1 0.727309 1.287621e+05 0.227025 8 2 1267\nMotionCorr/job002/Micrographs/test_0798.mrc 1752.000000 616.000000 10522.796103 10221.386526 90.419870 0.133022 0.099743 0.000000 102@Polish/job802/Micrographs/test_0798_shiny.mrcs 2 111.815245 146.416843 -69.84247 -1.03982 -8.14701 1 0.739164 1.287334e+05 0.236230 18 1 1274\nMotionCorr/job007/Micrographs/blue1_0009.mrc 3056.000000 3504.000000 9559.929404 9236.559044 51.628748 0.128809 0.040399 0.000000 280@Polish/job463/Micrographs/blue1_0009_shiny.mrcs 1 -115.63624 47.967915 103.405086 -12.63263 3.032991 1 0.837448 1.323554e+05 0.111519 18 1 1286\nMotionCorr/job007/Micrographs/blue1_0030.mrc 3344.000000 1008.000000 7705.673470 7536.507798 -150.76843 0.155117 0.094259 0.000000 456@Polish/job463/Micrographs/blue1_0030_shiny.mrcs 1 -89.79738 49.373902 59.851733 -0.13263 -10.13263 1 0.839915 1.322805e+05 0.123382 9 1 1294\nMotionCorr/job007/Micrographs/blue1_0040.mrc 2424.000000 3840.000000 8050.967737 7699.137229 77.319201 0.097396 0.047279 0.000000 3@Polish/job463/Micrographs/blue1_0040_shiny.mrcs 1 -91.11007 57.561214 93.077166 8.032991 -11.38263 1 0.840598 1.323517e+05 0.061907 38 2 1303\nMotionCorr/job007/Micrographs/blue1_0054.mrc 1624.000000 3856.000000 12049.382741 11526.234640 -169.01479 0.188449 0.056086 0.000000 285@Polish/job463/Micrographs/blue1_0054_shiny.mrcs 1 -49.20587 57.631983 -75.32916 -18.54982 -1.96701 1 0.856829 1.321545e+05 0.088848 13 1 1314\nMotionCorr/job007/Micrographs/blue1_0066.mrc 3320.000000 1960.000000 6120.150878 6008.307932 -148.07733 0.117634 0.040877 0.000000 191@Polish/job463/Micrographs/blue1_0066_shiny.mrcs 1 -92.48170 105.729440 124.421628 5.532991 -5.13263 1 0.840470 1.322035e+05 0.083880 30 2 1325\nMotionCorr/job007/Micrographs/blue1_0080.mrc 3480.000000 1816.000000 10056.544226 9204.809445 -154.39182 0.207867 0.027610 0.000000 399@Polish/job463/Micrographs/blue1_0080_shiny.mrcs 1 -135.32300 58.558439 8.553913 -30.13263 -13.21701 1 0.840488 1.320490e+05 0.219578 9 2 1339\nMotionCorr/job007/Micrographs/blue1_0094.mrc 3336.000000 2432.000000 5825.080797 5489.152589 -136.41564 0.156999 0.046338 0.000000 344@Polish/job463/Micrographs/blue1_0094_shiny.mrcs 1 87.382329 92.371937 -144.09311 -1.71545 -14.46701 1 0.849407 1.319035e+05 0.053994 34 1 1353\nMotionCorr/job007/Micrographs/blue1_0126.mrc 792.000000 784.000000 9031.342662 8363.584003 -178.79343 0.129791 0.032497 0.000000 16@Polish/job463/Micrographs/blue1_0126_shiny.mrcs 1 101.922164 75.303717 -41.90991 -1.04982 -9.79982 1 0.841663 1.319897e+05 0.092453 14 1 1378\nMotionCorr/job007/Micrographs/blue1_0138.mrc 4320.000000 744.000000 8098.781710 7570.157648 -158.12661 0.146664 0.034864 0.000000 20@Polish/job463/Micrographs/blue1_0138_shiny.mrcs 1 -20.42261 126.399686 -116.30447 -10.13263 -7.96545 1 0.842496 1.321895e+05 0.079738 31 1 1389\nMotionCorr/job007/Micrographs/blue1_0150.mrc 2328.000000 1312.000000 7955.559872 7799.058087 125.014860 0.153398 0.025301 0.000000 25@Polish/job463/Micrographs/blue1_0150_shiny.mrcs 1 -133.43944 79.480266 172.110376 -7.29982 -10.13263 1 0.851435 1.322542e+05 0.073700 38 1 1400\nMotionCorr/job007/Micrographs/blue1_0182.mrc 4728.000000 1112.000000 5988.146388 5593.179271 -139.42133 0.166084 0.084104 0.000000 50@Polish/job463/Micrographs/blue1_0182_shiny.mrcs 1 -70.70946 39.764841 -21.17884 3.617366 -0.13263 1 0.836373 1.321355e+05 0.074217 36 2 1416\nMotionCorr/job007/Micrographs/blue1_0207.mrc 3304.000000 1136.000000 12883.656113 12637.172748 81.359590 0.187134 0.099886 0.000000 235@Polish/job463/Micrographs/blue1_0207_shiny.mrcs 1 -62.58651 38.933691 -91.51921 -6.96701 -10.46545 1 0.837111 1.321670e+05 0.102056 15 2 1426\nMotionCorr/job007/Micrographs/blue1_0213.mrc 4728.000000 3328.000000 11867.934721 11404.636173 164.286235 0.223304 0.080568 0.000000 76@Polish/job463/Micrographs/blue1_0213_shiny.mrcs 1 -95.45649 84.057650 159.093727 -2.63263 -9.46701 1 0.852708 1.322148e+05 0.146048 20 1 1431\nMotionCorr/job007/Micrographs/blue1_0220.mrc 520.000000 2168.000000 7563.786221 7137.974908 49.497639 0.195908 0.044018 0.000000 459@Polish/job463/Micrographs/blue1_0220_shiny.mrcs 1 -44.69879 106.656438 -161.17697 21.450179 -9.21545 1 0.848548 1.321816e+05 0.068400 37 2 1437\nMotionCorr/job007/Micrographs/blue1_0230.mrc 2992.000000 608.000000 8252.515416 8075.041981 159.999024 0.130684 0.025190 0.000000 163@Polish/job463/Micrographs/blue1_0230_shiny.mrcs 1 -76.98845 62.957053 100.068922 22.700179 -17.96545 1 0.840343 1.322445e+05 0.069220 39 2 1444\nMotionCorr/job007/Micrographs/blue1_0243.mrc 1216.000000 1208.000000 11369.380568 11148.330792 76.838364 0.202290 0.034652 0.000000 117@Polish/job463/Micrographs/blue1_0243_shiny.mrcs 1 94.395845 94.815689 75.281965 6.450179 -5.71701 1 0.846661 1.323457e+05 0.130587 19 2 1451\nMotionCorr/job007/Micrographs/blue1_0252.mrc 1424.000000 104.000000 10093.240523 9517.871997 -172.60294 0.186643 0.023616 0.000000 301@Polish/job463/Micrographs/blue1_0252_shiny.mrcs 1 -81.42074 80.339785 -126.37498 -8.54982 11.117366 1 0.844117 1.322227e+05 0.234120 14 2 1458\nMotionCorr/job007/Micrographs/blue1_0275.mrc 1408.000000 2784.000000 7044.689245 6663.023743 47.983246 0.196584 0.037204 0.000000 265@Polish/job463/Micrographs/blue1_0275_shiny.mrcs 1 -75.37621 48.874913 -1.57031 -24.46701 -5.13263 1 0.838007 1.322011e+05 0.124389 22 1 1469\nMotionCorr/job007/Micrographs/blue1_0291.mrc 3760.000000 1320.000000 8064.753610 7614.587595 -169.04850 0.106314 0.024072 0.000000 47@Polish/job463/Micrographs/blue1_0291_shiny.mrcs 1 -91.96710 33.753580 15.523582 -2.96545 -23.88263 1 0.845572 1.321874e+05 0.383543 5 2 1478\nMotionCorr/job007/Micrographs/blue1_0300.mrc 2032.000000 2600.000000 6099.106636 5838.983832 -172.65240 0.135966 0.052406 0.000000 481@Polish/job463/Micrographs/blue1_0300_shiny.mrcs 1 -18.02614 28.031317 -99.81058 1.117366 -6.96701 1 0.831333 1.321148e+05 0.125126 15 2 1486\nMotionCorr/job007/Micrographs/blue1_0307.mrc 912.000000 3280.000000 4345.602248 4276.663827 -173.17191 0.190017 0.039189 0.000000 432@Polish/job463/Micrographs/blue1_0307_shiny.mrcs 1 -66.95078 87.742831 166.558468 11.450179 -0.13263 1 0.825970 1.322340e+05 0.114787 32 1 1492\nMotionCorr/job007/Micrographs/blue1_0317.mrc 4496.000000 2016.000000 7500.191720 7379.340345 126.719890 0.145466 0.057315 0.000000 67@Polish/job463/Micrographs/blue1_0317_shiny.mrcs 1 -76.52956 76.036568 51.749254 7.700179 -7.29982 1 0.836953 1.322355e+05 0.144303 10 1 1502\nMotionCorr/job007/Micrographs/blue1_0322.mrc 288.000000 128.000000 8509.970436 7296.755635 49.966242 0.216956 0.041020 0.000000 153@Polish/job463/Micrographs/blue1_0322_shiny.mrcs 1 -17.02663 83.917179 -158.08217 8.950179 -10.13263 1 0.833378 1.322238e+05 0.172162 25 2 1507\nMotionCorr/job007/Micrographs/blue1_0328.mrc 1672.000000 1712.000000 7338.228448 6597.947754 47.059683 0.142597 0.020548 0.000000 118@Polish/job463/Micrographs/blue1_0328_shiny.mrcs 1 -148.80061 134.163551 -117.11590 -5.46545 -11.38263 1 0.840534 1.322498e+05 0.090971 46 2 1513\nMotionCorr/job007/Micrographs/blue1_0334.mrc 784.000000 3392.000000 3218.948875 2780.363452 -142.72483 0.179784 0.032326 0.000000 236@Polish/job463/Micrographs/blue1_0334_shiny.mrcs 1 -92.29780 125.700238 -56.90360 11.117366 -11.04982 1 0.847078 1.317101e+05 0.067625 66 1 1519\nMotionCorr/job007/Micrographs/blue1_0338.mrc 1224.000000 1728.000000 8245.451363 7862.054212 -175.27682 0.200185 0.053402 0.000000 554@Polish/job463/Micrographs/blue1_0338_shiny.mrcs 1 -51.70519 22.544601 -51.88667 -5.46545 -9.79982 1 0.846935 1.321853e+05 0.232624 8 2 1523\nMotionCorr/job007/Micrographs/blue1_0343.mrc 3544.000000 2664.000000 5837.238341 4496.757412 -157.76351 0.142569 0.030632 0.000000 180@Polish/job463/Micrographs/blue1_0343_shiny.mrcs 1 -102.79731 89.791848 -45.76047 -0.13263 8.617366 1 0.837367 1.321114e+05 0.053232 37 2 1528\nMotionCorr/job007/Micrographs/blue1_0349.mrc 3936.000000 3568.000000 12316.433665 11873.530725 -171.89174 0.221370 0.052198 0.000000 612@Polish/job463/Micrographs/blue1_0349_shiny.mrcs 1 -40.40991 54.358074 -48.65265 2.700179 -12.29982 1 0.841267 1.320946e+05 0.055788 51 1 1534\nMotionCorr/job007/Micrographs/blue1_0355.mrc 4120.000000 3280.000000 8070.718534 7857.648188 -157.70144 0.097031 0.023947 0.000000 105@Polish/job463/Micrographs/blue1_0355_shiny.mrcs 1 13.950024 75.422450 38.095307 -13.54982 -5.13263 1 0.840373 1.319643e+05 0.052247 75 1 1540\nMotionCorr/job007/Micrographs/blue1_0364.mrc 4216.000000 688.000000 8932.003853 8857.406709 60.744284 0.190375 0.055065 0.000000 10@Polish/job463/Micrographs/blue1_0364_shiny.mrcs 1 -101.49261 47.869160 55.636187 -1.04982 12.700179 1 0.847029 1.321503e+05 0.111862 13 2 1549\nMotionCorr/job007/Micrographs/blue1_0369.mrc 4224.000000 2824.000000 12064.095766 11711.425368 105.194930 0.224639 0.067397 0.000000 518@Polish/job463/Micrographs/blue1_0369_shiny.mrcs 1 -74.63858 45.682517 -125.29401 5.532991 -8.21701 1 0.842519 1.322079e+05 0.119400 11 1 1554\nMotionCorr/job007/Micrographs/blue1_0380.mrc 1296.000000 296.000000 4816.432550 4399.004421 -163.16891 0.115457 0.032814 0.000000 242@Polish/job463/Micrographs/blue1_0380_shiny.mrcs 1 -166.00599 124.276692 11.141904 1.450179 -13.88263 1 0.834438 1.321718e+05 0.107328 28 1 1565\nMotionCorr/job007/Micrographs/blue1_0389.mrc 4696.000000 424.000000 7291.447447 7001.937822 -168.56070 0.076815 0.017105 0.000000 236@Polish/job463/Micrographs/blue1_0389_shiny.mrcs 1 138.861753 128.620677 111.446775 -10.13263 -6.38263 1 0.850280 1.320137e+05 0.108011 29 1 1574\nMotionCorr/job007/Micrographs/blue1_0402.mrc 1792.000000 2688.000000 9134.548353 8412.473318 -142.00058 0.252360 0.028681 0.000000 162@Polish/job463/Micrographs/blue1_0402_shiny.mrcs 1 -69.64063 105.255033 114.549081 -7.63263 -12.29982 1 0.846094 1.322304e+05 0.056234 36 1 1587\nMotionCorr/job007/Micrographs/blue1_0432.mrc 2112.000000 1632.000000 10572.236010 10372.380669 139.815267 0.272743 0.049560 0.000000 166@Polish/job463/Micrographs/blue1_0432_shiny.mrcs 1 -144.67229 80.747670 89.077683 2.034554 4.282991 1 0.841267 1.321369e+05 0.089988 34 1 1615\nMotionCorr/job007/Micrographs/blue1_0531.mrc 896.000000 3224.000000 10910.003528 10160.472136 -160.73096 0.064917 0.032544 0.000000 77@Polish/job463/Micrographs/blue1_0531_shiny.mrcs 1 -50.61560 34.621116 -87.79374 -2.29982 -2.96545 1 0.828682 1.321804e+05 0.076703 36 2 1649\nMotionCorr/job007/Micrographs/blue1_0584.mrc 1488.000000 2368.000000 7416.315075 6094.985526 -137.68330 0.103458 0.024669 0.000000 270@Polish/job463/Micrographs/blue1_0584_shiny.mrcs 1 -149.15571 102.079864 -144.85488 -10.71701 -19.21545 1 0.849827 1.321663e+05 0.066905 18 1 1679\nMotionCorr/job007/Micrographs/blue1_0632.mrc 1104.000000 1232.000000 5753.530271 5246.128935 -157.35663 0.161112 0.071450 0.000000 45@Polish/job463/Micrographs/blue1_0632_shiny.mrcs 1 -27.06406 15.756965 -84.86721 -0.13263 -12.63263 1 0.847578 1.320288e+05 0.099168 25 2 1695\nMotionCorr/job007/Micrographs/blue1_0637.mrc 3120.000000 3032.000000 9585.418813 9501.712538 -158.14028 0.228669 0.039076 0.000000 370@Polish/job463/Micrographs/blue1_0637_shiny.mrcs 1 -67.38852 42.868826 27.052347 7.700179 -1.71545 1 0.827594 1.322998e+05 0.106748 6 2 1700\nMotionCorr/job007/Micrographs/blue1_0646.mrc 4016.000000 3056.000000 11571.775202 11155.769282 105.137900 0.213193 0.049053 0.000000 195@Polish/job463/Micrographs/blue1_0646_shiny.mrcs 1 -81.39399 83.954599 112.683866 -6.38263 -20.71701 1 0.853549 1.324210e+05 0.072942 25 2 1707\nMotionCorr/job007/Micrographs/blue1_0655.mrc 5296.000000 1368.000000 11433.653114 10718.335780 140.944285 0.236707 0.079387 0.000000 189@Polish/job463/Micrographs/blue1_0655_shiny.mrcs 1 -97.84725 52.131601 62.170068 -1.96701 -20.13263 1 0.850537 1.321061e+05 0.134466 21 1 1715\nMotionCorr/job007/Micrographs/blue1_0666.mrc 3792.000000 2736.000000 5984.504905 5888.666434 105.354270 0.212141 0.041367 0.000000 94@Polish/job463/Micrographs/blue1_0666_shiny.mrcs 1 -125.34012 82.759327 -85.66731 -1.96701 -1.96701 1 0.850201 1.322367e+05 0.070045 36 2 1723\nMotionCorr/job007/Micrographs/blue1_0672.mrc 1768.000000 1024.000000 7626.423847 7127.643046 -137.95542 0.193887 0.048304 0.000000 388@Polish/job463/Micrographs/blue1_0672_shiny.mrcs 1 -36.85741 47.450283 -93.17789 -5.71701 -4.79982 1 0.836028 1.323584e+05 0.147740 11 1 1729\nMotionCorr/job007/Micrographs/blue1_0690.mrc 4696.000000 2552.000000 9788.993142 9267.689433 47.232294 0.230556 0.053905 0.000000 302@Polish/job463/Micrographs/blue1_0690_shiny.mrcs 1 -73.75889 70.407509 118.787349 5.784554 -9.21545 1 0.847346 1.323536e+05 0.071060 18 1 1738\nMotionCorr/job007/Micrographs/blue1_0696.mrc 2512.000000 3088.000000 7151.750339 6694.686662 -164.07894 0.148281 0.042902 0.000000 224@Polish/job463/Micrographs/blue1_0696_shiny.mrcs 1 -163.59172 167.585097 -178.74725 -13.54982 -34.79982 1 0.853391 1.321575e+05 0.144867 16 1 1744\nMotionCorr/job007/Micrographs/blue1_0702.mrc 4640.000000 3240.000000 5133.869451 4800.878494 146.780707 0.184727 0.060599 0.000000 254@Polish/job463/Micrographs/blue1_0702_shiny.mrcs 1 -25.88691 64.995287 -77.84766 16.782991 6.450179 1 0.845033 1.319577e+05 0.071292 20 2 1750\nMotionCorr/job007/Micrographs/blue1_0709.mrc 2840.000000 2152.000000 11987.873029 11109.926849 -145.99537 0.204455 0.050552 0.000000 396@Polish/job463/Micrographs/blue1_0709_shiny.mrcs 1 -101.07282 13.626100 26.375764 0.532991 -1.04982 1 0.841130 1.321528e+05 0.073442 37 1 1756\nMotionCorr/job007/Micrographs/blue2_0001.mrc 880.000000 1144.000000 14047.143989 13023.479491 57.694135 0.088154 0.031150 0.000000 95@Polish/job463/Micrographs/blue2_0001_shiny.mrcs 1 -167.07495 120.409856 59.409138 -0.46545 -8.21701 1 0.847169 1.320189e+05 0.031106 72 2 1766\nMotionCorr/job009/Micrographs/b2_0089.mrc 1440.000000 2208.000000 10717.617578 9803.991996 -154.90448 0.118185 0.061105 0.000000 168@Polish/job202/Micrographs/b2_0089_shiny.mrcs 3 -11.29171 132.993285 64.562459 17.367366 -19.79982 1 0.714716 1.315539e+05 0.067641 29 2 1829\nMotionCorr/job009/Micrographs/b2_0205.mrc 4536.000000 3600.000000 12280.356623 11972.392493 141.625067 0.092745 0.062336 0.000000 139@Polish/job202/Micrographs/b2_0205_shiny.mrcs 3 118.894060 137.172458 -87.49126 12.034554 -18.54982 1 0.723236 1.316048e+05 0.155157 11 1 1911\nMotionCorr/job009/Micrographs/b2_0283.mrc 2776.000000 1368.000000 9002.060246 8755.421316 138.718213 0.091837 0.067033 0.000000 73@Polish/job202/Micrographs/b2_0283_shiny.mrcs 3 138.935226 117.935812 -51.63773 -1.71545 -12.96545 1 0.727496 1.315894e+05 0.159213 11 1 1971\nMotionCorr/job009/Micrographs/b2_0409.mrc 1512.000000 1288.000000 5850.232398 5669.278630 149.264545 0.033252 0.038632 0.000000 234@Polish/job202/Micrographs/b2_0409_shiny.mrcs 3 133.717205 145.785314 -56.54916 -2.96545 -5.71701 1 0.726355 1.314452e+05 0.175590 10 1 2056\nMotionCorr/job009/Micrographs/b2_0517.mrc 4736.000000 1664.000000 10198.547035 9651.130296 142.632767 0.147468 0.060165 0.000000 147@Polish/job202/Micrographs/b2_0517_shiny.mrcs 3 115.845109 135.971641 163.755270 0.532991 10.784554 1 0.726749 1.315301e+05 0.335742 6 1 2146\nMotionCorr/job014/Micrographs2/b4_0028.mrc 1392.000000 3008.000000 7326.912115 6823.951126 131.034950 0.106981 0.071374 0.000000 56@Polish/job203/Micrographs2/b4_0028_shiny.mrcs 4 133.219476 127.835623 -179.68130 4.867366 13.032991 1 0.734927 1.312418e+05 0.073529 14 1 2239\nMotionCorr/job014/Micrographs2/b4_0099.mrc 1032.000000 960.000000 6158.977370 5501.773691 152.901603 0.015217 0.064629 0.000000 91@Polish/job203/Micrographs2/b4_0099_shiny.mrcs 4 -33.73406 49.419443 -109.15015 -11.71545 -6.71545 1 0.715204 1.316648e+05 0.187388 9 2 2292\nMotionCorr/job014/Micrographs2/b4_0246.mrc 1400.000000 2872.000000 8759.166387 8427.404289 83.987887 0.073731 0.045325 0.000000 213@Polish/job203/Micrographs2/b4_0246_shiny.mrcs 4 -47.63005 84.334418 -143.83018 1.450179 -1.71545 1 0.714357 1.314321e+05 0.062110 11 1 2389\nMotionCorr/job014/Micrographs2/b4_0347.mrc 2192.000000 976.000000 9964.397069 9367.839073 121.024080 0.131573 0.113382 0.000000 3@Polish/job203/Micrographs2/b4_0347_shiny.mrcs 4 131.163595 136.064411 116.032626 -17.63263 3.284554 1 0.723307 1.314974e+05 0.324845 9 2 2475\nMotionCorr/job014/Micrographs2/b4_0441.mrc 2408.000000 3232.000000 6592.749843 6235.642774 129.293250 0.042620 0.018163 0.000000 298@Polish/job203/Micrographs2/b4_0441_shiny.mrcs 4 -4.05322 143.536454 124.967221 5.532991 -1.04982 1 0.718060 1.315260e+05 0.067657 13 2 2559\nMotionCorr/job014/Micrographs2/b4_0509.mrc 3552.000000 2152.000000 11873.879843 11314.349451 137.225466 0.148352 0.059842 0.000000 125@Polish/job203/Micrographs2/b4_0509_shiny.mrcs 4 -19.79017 45.400959 32.772972 13.284554 -8.88263 1 0.720683 1.314561e+05 0.175573 15 2 2624\nMotionCorr/job014/Micrographs2/b4_0591.mrc 640.000000 1792.000000 11089.867209 10606.174935 106.579170 0.150585 0.041401 0.000000 183@Polish/job203/Micrographs2/b4_0591_shiny.mrcs 4 174.071681 136.991101 -169.98067 -4.46701 3.032991 1 0.717809 1.316011e+05 0.193818 8 2 2695\n"
  },
  {
    "path": "tests/data/relion31.star",
    "content": "\n# version 30001\n\ndata_optics\n\nloop_ \n_rlnOpticsGroup #1 \n_rlnOpticsGroupName #2 \n_rlnAmplitudeContrast #3 \n_rlnSphericalAberration #4 \n_rlnVoltage #5 \n_rlnImagePixelSize #6 \n_rlnMicrographOriginalPixelSize #7 \n_rlnImageSize #8 \n_rlnImageDimensionality #9 \n           1 opticsGroup1     0.100000     0.010000   300.000000     2.806000     1.403000          256            2 \n \n\n# version 30001\n\ndata_particles\n\nloop_ \n_rlnCoordinateX #1 \n_rlnCoordinateY #2 \n_rlnImageOriginalName #3 \n_rlnMicrographName #4 \n_rlnCtfMaxResolution #5 \n_rlnCtfFigureOfMerit #6 \n_rlnDefocusU #7 \n_rlnDefocusV #8 \n_rlnDefocusAngle #9 \n_rlnCtfBfactor #10 \n_rlnCtfScalefactor #11 \n_rlnPhaseShift #12 \n_rlnAngleRot #13 \n_rlnAngleTilt #14 \n_rlnAnglePsi #15 \n_rlnClassNumber #16 \n_rlnNormCorrection #17 \n_rlnRandomSubset #18 \n_rlnLogLikeliContribution #19 \n_rlnMaxValueProbDistribution #20 \n_rlnNrOfSignificantSamples #21 \n_rlnImageName #22 \n_rlnOpticsGroup #23 \n_rlnOriginXAngst #24 \n_rlnOriginYAngst #25 \n_rlnGroupNumber #26 \n 3277.000000   983.000000 000001@Extract/job133/Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrcs Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrc     4.545000     0.089249 13108.082418 12845.582418   -160.39000     0.000000     1.000000     0.000000   -102.30296    82.318041   124.706463            1     0.891387            1 2.586789e+05     0.051189          450 000001@relion31.mrcs            1     0.019324     -0.64686            1 \n 3277.000000   983.000000 000002@Extract/job133/Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrcs Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrc     4.545000     0.089249 12906.018499 12643.518499   -160.39000     0.000000     1.000000     0.000000   -100.20986    80.488900   123.774740            1     0.885695            1 2.587460e+05     0.066879          254 000002@relion31.mrcs            1     -0.25248     0.403454            1 \n 2826.000000   459.000000 000003@Extract/job133/Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrcs Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrc     4.545000     0.089249 12730.825404 12468.325404   -160.39000     0.000000     1.000000     0.000000    -99.55600    74.982413   132.223679            1     0.898235            1 2.555895e+05     0.144184          178 000003@relion31.mrcs            1     -0.65323     -0.09226            1 \n 3406.000000  1409.000000 000004@Extract/job133/Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrcs Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrc     4.545000     0.089249 12506.042289 12243.542289   -160.39000     0.000000     1.000000     0.000000   160.041375    85.685244   131.553672            1     0.905532            1 2.574574e+05     0.048138           81 000004@relion31.mrcs            1     -0.00755     -0.33640            1 \n 2933.000000   880.000000 000005@Extract/job133/Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrcs Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrc     4.545000     0.089249 12725.541100 12463.041100   -160.39000     0.000000     1.000000     0.000000   162.855018    84.493794   140.014019            1     0.871110            1 2.570775e+05     0.166997           59 000005@relion31.mrcs            1     -0.33773     0.385262            1 \n"
  },
  {
    "path": "tests/data/relion31.v2.star",
    "content": "# version 30001\n\ndata_particles\n\nloop_ \n_rlnCoordinateX #1 \n_rlnCoordinateY #2 \n_rlnImageOriginalName #3 \n_rlnMicrographName #4 \n_rlnCtfMaxResolution #5 \n_rlnCtfFigureOfMerit #6 \n_rlnDefocusU #7 \n_rlnDefocusV #8 \n_rlnDefocusAngle #9 \n_rlnCtfBfactor #10 \n_rlnCtfScalefactor #11 \n_rlnPhaseShift #12 \n_rlnAngleRot #13 \n_rlnAngleTilt #14 \n_rlnAnglePsi #15 \n_rlnClassNumber #16 \n_rlnNormCorrection #17 \n_rlnRandomSubset #18 \n_rlnLogLikeliContribution #19 \n_rlnMaxValueProbDistribution #20 \n_rlnNrOfSignificantSamples #21 \n_rlnImageName #22 \n_rlnOpticsGroup #23 \n_rlnOriginXAngst #24 \n_rlnOriginYAngst #25 \n_rlnGroupNumber #26 \n 3277.000000   983.000000 000001@Extract/job133/Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrcs Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrc     4.545000     0.089249 13108.082418 12845.582418   -160.39000     0.000000     1.000000     0.000000   -102.30296    82.318041   124.706463            1     0.891387            1 2.586789e+05     0.051189          450 000001@relion31.mrcs            1     0.019324     -0.64686            1 \n 3277.000000   983.000000 000002@Extract/job133/Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrcs Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrc     4.545000     0.089249 12906.018499 12643.518499   -160.39000     0.000000     1.000000     0.000000   -100.20986    80.488900   123.774740            1     0.885695            1 2.587460e+05     0.066879          254 000002@relion31.mrcs            1     -0.25248     0.403454            1 \n 2826.000000   459.000000 000003@Extract/job133/Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrcs Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrc     4.545000     0.089249 12730.825404 12468.325404   -160.39000     0.000000     1.000000     0.000000    -99.55600    74.982413   132.223679            1     0.898235            1 2.555895e+05     0.144184          178 000003@relion31.mrcs            1     -0.65323     -0.09226            1 \n 3406.000000  1409.000000 000004@Extract/job133/Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrcs Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrc     4.545000     0.089249 12506.042289 12243.542289   -160.39000     0.000000     1.000000     0.000000   160.041375    85.685244   131.553672            1     0.905532            1 2.574574e+05     0.048138           81 000004@relion31.mrcs            1     -0.00755     -0.33640            1 \n 2933.000000   880.000000 000005@Extract/job133/Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrcs Micrographs/18aug10a_MC2_FoilHole_10984848_Data_10985376_10985377_20180810_2123-144102_DW.mrc     4.545000     0.089249 12725.541100 12463.041100   -160.39000     0.000000     1.000000     0.000000   162.855018    84.493794   140.014019            1     0.871110            1 2.570775e+05     0.166997           59 000005@relion31.mrcs            1     -0.33773     0.385262            1 \n\n\n# version 30001\n\ndata_optics\n\nloop_ \n_rlnOpticsGroup #1 \n_rlnOpticsGroupName #2 \n_rlnAmplitudeContrast #3 \n_rlnSphericalAberration #4 \n_rlnVoltage #5 \n_rlnImagePixelSize #6 \n_rlnMicrographOriginalPixelSize #7 \n_rlnImageSize #8 \n_rlnImageDimensionality #9 \n           1 opticsGroup1     0.100000     0.010000   300.000000     2.806000     1.403000          256            2 \n \n#\n"
  },
  {
    "path": "tests/data/relion5.star",
    "content": "\n# version 50001\ndata_optics\nloop_ \n_rlnOpticsGroupName #1 \n_rlnOpticsGroup #2 \n_rlnMicrographOriginalPixelSize #3 \n_rlnVoltage #4 \n_rlnSphericalAberration #5 \n_rlnAmplitudeContrast #6 \n_rlnImagePixelSize #7 \n_rlnImageSize #8 \n_rlnImageDimensionality #9 \n_rlnCtfDataAreCtfPremultiplied #10 \n_rlnBeamTiltX #11 \n_rlnBeamTiltY #12 \n_rlnOddZernike #13 \n_rlnEvenZernike #14 \n_rlnMagMat00 #15 \n_rlnMagMat01 #16 \n_rlnMagMat10 #17 \n_rlnMagMat11 #18 \nopticsGroup1            1     0.890000   100.000000     1.600000     0.100000     0.890000          448            2            0     0.043489     0.014097 [0.0680480107376,0.0982451014894,-1.79877045848,0,0,-1.36333410593] [45.4677386628,-1.53244542745,67.4975218205,14.4096558476,-0.329395780213,-0.523434192293,22.1035440816,4.96259090539,-5.07283733403]     1.001833 -7.04404e-04 -8.23335e-04     1.000381 \n \n# version 50001\ndata_particles\nloop_ \n_rlnCoordinateX #1 \n_rlnCoordinateY #2 \n_rlnAutopickFigureOfMerit #3 \n_rlnClassNumber #4 \n_rlnAnglePsi #5 \n_rlnImageName #6 \n_rlnMicrographName #7 \n_rlnOpticsGroup #8 \n_rlnCtfMaxResolution #9 \n_rlnCtfFigureOfMerit #10 \n_rlnDefocusU #11 \n_rlnDefocusV #12 \n_rlnDefocusAngle #13 \n_rlnCtfBfactor #14 \n_rlnCtfScalefactor #15 \n_rlnPhaseShift #16 \n_rlnGroupNumber #17 \n_rlnAngleRot #18 \n_rlnAngleTilt #19 \n_rlnOriginXAngst #20 \n_rlnOriginYAngst #21 \n_rlnNormCorrection #22 \n_rlnLogLikeliContribution #23 \n_rlnMaxValueProbDistribution #24 \n_rlnNrOfSignificantSamples #25 \n_rlnRandomSubset #26 \n 1736.000000   228.000000    16.459581            1   141.158035 1@toy_images_a.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353510_Data_342200_1_20250401_174947_EER.mrc            1     4.344056     0.145521 11949.061330 11800.493288    49.059993     0.000000     1.000000     0.000000            1   111.508618    36.742536     -3.12578     -1.41031     0.637644 8.546714e+05     0.391266            4            1 \n 1381.000000   283.000000    38.500599            1   -161.73962 2@toy_images_b.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353510_Data_342200_1_20250401_174947_EER.mrc            1     4.344056     0.145521 11963.504884 11814.936842    49.059993     0.000000     1.000000     0.000000            1   115.116882   125.238004     1.259694     2.626956     0.636112 8.551118e+05     0.278707            6            2 \n  323.000000   291.000000    37.618801            1    92.718984 3@toy_images_a.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353510_Data_342200_1_20250401_174947_EER.mrc            1     4.344056     0.145521 11895.295429 11746.727387    49.059993     0.000000     1.000000     0.000000            1   142.140028   122.645978     -3.12578     -1.41031     0.627054 8.534427e+05     0.394140            6            2 \n 1034.000000  1944.000000    22.511143            1   119.985176 4@toy_images_a.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353510_Data_342200_1_20250401_174947_EER.mrc            1     4.344056     0.145521 11928.543726 11779.975684    49.059993     0.000000     1.000000     0.000000            1    68.363943   125.756961     -0.45578     3.516956     0.616021 8.549783e+05     0.816335            1            1 \n  544.000000  1709.000000     8.504019            1    66.539740 5@toy_images_b.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353510_Data_342200_1_20250401_174947_EER.mrc            1     4.344056     0.145521 11846.887237 11698.319196    49.059993     0.000000     1.000000     0.000000            1   135.221714    39.772446     -3.19031     -0.93304     0.631877 8.542728e+05     0.918010            5            1 \n  181.000000   574.000000    26.338453            1   -101.60917 6@toy_images_a.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353510_Data_342200_1_20250401_174947_EER.mrc            1     4.344056     0.145521 11877.320194 11728.752152    49.059993     0.000000     1.000000     0.000000            1    84.241669   146.275859     0.846956     2.214219     0.622344 8.539178e+05     0.851290            2            2 \n  315.000000   825.000000    14.948338            1   -156.73708 7@toy_images_a.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353510_Data_342200_1_20250401_174947_EER.mrc            1     4.344056     0.145521 11846.088799 11697.520757    49.059993     0.000000     1.000000     0.000000            1    17.627046   105.897143     0.434219     0.846956     0.628845 8.539185e+05     0.291558            3            1 \n 1475.000000   760.000000    28.289064            1    61.384350 8@toy_images_b.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353510_Data_342200_1_20250401_174947_EER.mrc            1     4.344056     0.145521 11869.104645 11720.536603    49.059993     0.000000     1.000000     0.000000            1    55.721311   131.919236     -1.82304     -1.82304     0.629256 8.529664e+05     0.443821            3            1 \n  773.000000  1029.000000    39.471657            1   -120.58039 9@toy_images_a.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353510_Data_342200_1_20250401_174947_EER.mrc            1     4.344056     0.145521 11896.197642 11747.629600    49.059993     0.000000     1.000000     0.000000            1    35.592380   115.109656     5.774219     2.626956     0.630445 8.537438e+05     0.309213            3            1 \n 1703.000000   953.000000    10.602095            1    -98.95783 10@toy_images_a.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353510_Data_342200_1_20250401_174947_EER.mrc            1     4.344056     0.145521 11814.326858 11665.758816    49.059993     0.000000     1.000000     0.000000            1   141.850938    40.536348     2.626956     4.884219     0.640360 8.534371e+05     0.144810            4            1 \n 1353.000000  1475.000000    26.097778            1   -148.10003 11@toy_images_b.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353510_Data_342200_1_20250401_174947_EER.mrc            1     4.344056     0.145521 11881.594931 11733.026890    49.059993     0.000000     1.000000     0.000000            1    90.564281    47.788090     -5.38304     -0.45578     0.634681 8.540973e+05     0.341687            6            1 \n 1527.000000  1789.000000    25.159817            1   -129.90845 1@toy_images_a.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353511_Data_342200_6_20250401_175002_EER.mrc            1     4.594675     0.175057 11567.206519 11517.631674    81.974647     0.000000     1.000000     0.000000            2    57.389610   108.000232     3.994219     2.626956     0.639867 8.546832e+05     0.356077            2            1 \n  143.000000   613.000000    40.492386            1   -167.35500 2@toy_images_a.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353511_Data_342200_6_20250401_175002_EER.mrc            1     4.594675     0.175057 11489.211470 11439.636626    81.974647     0.000000     1.000000     0.000000            2    97.650757    58.586704     -0.04304     1.736956     0.621537 8.577987e+05     0.911621            1            2 \n 1485.000000  1213.000000    19.975798            1    -12.29420 3@toy_images_b.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353511_Data_342200_6_20250401_175002_EER.mrc            1     4.594675     0.175057 11546.784506 11497.209661    81.974647     0.000000     1.000000     0.000000            2   141.667613    69.426051     -1.41031     -0.93304     0.635301 8.545705e+05     0.290616            3            2 \n 1255.000000    78.000000    46.163429            1    18.703718 4@toy_images_a.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353511_Data_342200_6_20250401_175002_EER.mrc            1     4.594675     0.175057 11629.652398 11580.077553    81.974647     0.000000     1.000000     0.000000            2    51.474557   127.289203     1.324219     -0.93304     0.635866 8.618835e+05     0.464735            2            1 \n 1614.000000  1547.000000    31.062233            1   -171.02988 5@toy_images_a.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353511_Data_342200_6_20250401_175002_EER.mrc            1     4.594675     0.175057 11538.555323 11488.980479    81.974647     0.000000     1.000000     0.000000            2   101.724219    39.093057     0.434219     -2.71304     0.631471 8.528955e+05     0.611949            4            2 \n 1480.000000   254.000000    34.850266            1    22.407112 6@toy_images_b.mrcs MotionCorr/job003/Movies/GridSquare_347700/Data/FoilHole_353511_Data_342200_6_20250401_175002_EER.mrc            1     4.594675     0.175057 11650.680211 11601.105367    81.974647     0.000000     1.000000     0.000000            2    38.079654   123.661745     1.259694     0.846956     0.637814 8.525375e+05     0.442945            2            1 \n\n"
  },
  {
    "path": "tests/data/sta_testing.star",
    "content": "\ndata_\n\nloop_\n_rlnMagnification #1\n_rlnDetectorPixelSize #2\n_rlnVoltage #3\n_rlnSphericalAberration #4\n_rlnAmplitudeContrast #5\n_rlnPhaseShift #6\n_rlnDefocusU #7\n_rlnDefocusV #8\n_rlnDefocusAngle #9\n_rlnImageName #10\n_rlnMicrographName #11\n_rlnCoordinateX #12\n_rlnCoordinateY #13\n_rlnAngleRot #14\n_rlnAngleTilt #15\n_rlnAnglePsi #16\n_rlnCtfBfactor #17\n_rlnCtfScalefactor #18\n_rlnRandomSubset #19\n_rlnGroupName #20\n  10000  1.96000  300.0  2.7000  0.070  0.0  20061.7  19560.8   12.3  000001@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_21.mrc  1722.25400  3483.08400   113.14910   88.02000   -95.35435   -13.00  1.0000  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20607.9  20178.6    3.8  000002@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_22.mrc  1722.92900  3516.93100   113.29100   90.99971   -95.10922   -26.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20602.9  20181.8    9.8  000003@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_20.mrc  1723.09700  3458.89000   113.24040   85.03760   -94.85012   -39.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20791.4  20337.2    5.4  000004@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_19.mrc  1724.34200  3462.04800   113.26040   82.06188   -94.67686   -52.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21550.1  21091.2    7.6  000005@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_23.mrc  1709.12900  3472.17600   113.56820   93.88520   -94.46319   -65.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21740.7  21150.0    4.5  000006@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_24.mrc  1725.19200  3481.58300   113.69520   96.87945   -94.27452   -78.00  0.9877  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21333.2  20677.5    4.2  000007@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_18.mrc  1723.93000  3458.23400   113.12760   79.04872   -94.00797   -91.00  0.9877  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21198.0  20828.8   13.1  000008@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_17.mrc  1720.98300  3487.17700   113.10370   76.04234   -93.83292  -104.00  0.9781  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  22392.2  22074.6    8.3  000009@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_25.mrc  1729.77100  3442.04500   114.03900   99.71786   -93.68900  -117.00  0.9781  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  22667.3  22027.1   11.3  000010@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_26.mrc  1736.57500  3388.57400   114.18070  102.42430   -93.54072  -130.00  0.9659  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21298.1  20998.3    8.4  000011@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_16.mrc  1722.82600  3481.25900   112.99860   72.89687   -93.26193  -143.00  0.9659  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21260.5  20679.3   21.1  000012@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_15.mrc  1719.18700  3491.63600   112.67830   69.91222   -92.95375  -156.00  0.9511  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  22972.3  22108.7   23.7  000013@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_27.mrc  1730.95900  3345.07400   114.35220  105.40780   -92.90658  -169.00  0.9511  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  23169.7  22486.7   -7.7  000014@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_28.mrc  1744.93300  3319.40100   114.88830  108.36190   -92.82467  -182.00  0.9336  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21113.9  20752.7   19.3  000015@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_14.mrc  1717.69200  3502.05200   112.28740   66.51245   -92.57163  -195.00  0.9336  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20934.1  20950.5   11.4  000016@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_13.mrc  1720.08000  3462.73500   112.15460   64.20725   -92.27679  -208.00  0.9135  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  22441.7  22337.0   11.1  000017@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_29.mrc  1738.41300  3242.03600   115.49590  110.89270   -92.37467  -221.00  0.9135  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  22923.9  22538.2   20.5  000018@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_30.mrc  1751.84200  3214.85800   115.48330  114.05970   -92.30048  -234.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21619.4  19672.1   15.5  000019@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_12.mrc  1722.06900  3447.40200   111.96160   60.13443   -91.74105  -247.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21213.4  20075.4  -10.9  000020@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_11.mrc  1719.32200  3459.49700   112.36880   57.97276   -92.15352  -260.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  22859.3  22828.8    0.8  000021@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_31.mrc  1751.98600  3157.04900   117.09130  117.65000   -91.45654  -273.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  23642.6  22344.7    8.9  000022@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_32.mrc  1768.95900  3100.15400   116.38240  120.49460   -91.53261  -286.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21431.4  20243.8   19.2  000023@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_10.mrc  1728.65400  3402.66500   111.20010   55.15768   -90.68857  -299.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20384.1  19891.8   -5.8  000024@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_9.mrc  1726.17100  3441.60300   110.30960   51.31227   -89.68825  -312.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  23802.6  22550.6   -0.9  000025@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_33.mrc  1759.56000  3015.14900   118.25570  122.27620   -91.44997  -325.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  24184.3  22895.1  -15.1  000026@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_34.mrc  1776.35400  2988.26400   118.54690  124.12260   -89.47131  -338.00  0.7771  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20264.5  19690.2    4.3  000027@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_8.mrc  1731.46500  3372.34300   109.72890   48.54655   -89.08317  -351.00  0.7771  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20374.8  19873.6    3.0  000028@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_7.mrc  1727.42900  3359.86900   111.89780   46.02939   -90.97075  -364.00  0.7431  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  24114.5  24141.7   10.2  000029@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_35.mrc  1771.86500  2911.23600   119.33600  129.21900   -90.95914  -377.00  0.7431  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  23242.6  22175.2    2.7  000030@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_36.mrc  1788.88700  2842.61400   120.31540  130.97250   -89.05151  -390.00  0.7071  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20323.3  19202.1   19.0  000031@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_6.mrc  1731.28800  3331.74100   110.54240   40.61957   -89.46019  -403.00  0.7071  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  19710.9  19233.5    9.4  000032@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_5.mrc  1739.37700  3275.55000   110.04060   39.45760   -90.49155  -416.00  0.6691  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  23761.7  24082.9    7.6  000033@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_37.mrc  1790.34200  2749.24300   121.85660  133.71080   -91.25209  -429.00  0.6691  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  23623.9  22875.7    3.4  000034@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_38.mrc  1797.37500  2682.86100   124.70560  138.85890   -88.05001  -442.00  0.6293  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20212.8  19950.5    3.5  000035@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_4.mrc  1743.68000  3242.43500   109.66130   32.61413   -87.51562  -455.00  0.6293  2  ay19102021_L3_position6_ribo_it09_bin1_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20221.4  19599.8   20.1  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000057@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_30.mrc  3695.17500   770.98160    62.45697   91.59268   -53.39672  -234.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin1_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  23107.1  21159.8   15.5  000058@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_12.mrc  3740.79200   281.46730    20.13774   54.62730   -39.58761  -247.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin1_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  23019.0  21881.1  -10.9  000059@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_11.mrc  3733.50500   340.13830    18.21688   53.01695   -38.71143  -260.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin1_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  18546.2  18515.7    0.8  000060@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_31.mrc  3682.21600   831.20830    65.61806   93.49837   -53.20248  -273.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin1_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  19095.8  17798.0    8.9  000061@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_32.mrc  3683.98300   900.88240    66.82710   96.12935   -52.83233  -286.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin1_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  23550.3  22362.7   19.2  000062@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_10.mrc  3738.44100   338.80060    14.42862   52.17935   -35.77695  -299.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin1_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  22809.9  22317.6   -5.8  000063@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_9.mrc  3729.34700   440.61130     9.75457   50.66386   -32.48145  -312.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin1_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  19033.3  17781.3   -0.9  000064@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_33.mrc  3663.78700   948.79920    68.89217   96.66933   -53.40714  -325.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin1_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  19206.4  17917.2  -15.1  000065@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_34.mrc  3668.80600  1063.77800    70.11192   98.04076   -51.37394  -338.00  0.7771  2  ay19102021_L3_position6_ribo_it09_bin1_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  22991.0  22416.6    4.3  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000075@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_3.mrc  3704.13700   793.86300   -11.48317   42.81702   -17.58932  -468.00  0.5878  2  ay19102021_L3_position6_ribo_it09_bin1_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  18415.0  17982.4  -11.5  000076@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_39.mrc  3613.37800  1478.07900    79.62661  113.01360   -50.52605  -481.00  0.5878  2  ay19102021_L3_position6_ribo_it09_bin1_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  18015.5  17892.6   -4.3  000077@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_40.mrc  3608.67300  1557.38100    84.37906  109.66840   -50.05851  -494.00  0.5446  2  ay19102021_L3_position6_ribo_it09_bin1_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  17879.0  18044.2    7.4  000078@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_41.mrc  3610.17200  1621.54200    86.56013  113.34660   -48.87624  -507.00  0.5000  2  ay19102021_L3_position6_ribo_it09_bin1_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  18496.4  17995.5   12.3  000079@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_21.mrc  3709.31100  3172.66300  -109.35310   41.19345   111.28730   -13.00  1.0000  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  18994.9  18565.6    3.8  000080@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_22.mrc  3704.40200  3251.08600  -111.28190   38.34323   112.90300   -26.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19087.5  18666.3    9.8  000081@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_20.mrc  3713.30600  3103.28700  -106.81470   43.41277   109.63930   -39.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19330.8  18876.6    5.4  000082@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_19.mrc  3718.41700  3063.50400  -104.82480   45.90687   108.22200   -52.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19892.3  19433.5    7.6  000083@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_23.mrc  3684.46300  3251.88600  -112.87610   35.13390   114.43280   -65.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  20044.4  19453.6    4.5  000084@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_24.mrc  3695.24200  3308.87600  -115.42390   32.33450   116.59210   -78.00  0.9877  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19931.0  19275.3    4.2  000085@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_18.mrc  3721.78800  3017.14700  -102.38730   48.00203   106.58120   -91.00  0.9877  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19858.9  19489.7   13.1  000086@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_17.mrc  3723.05800  3006.69900  -100.81850   50.62263   105.50100  -104.00  0.9781  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  20661.3  20343.6    8.3  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000099@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_31.mrc  3686.19900  3342.74700  -157.45000   17.04078   155.87650  -273.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  21814.5  20516.7    8.9  000100@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_32.mrc  3697.02000  3338.83400  -166.54060   15.45113   164.83590  -286.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  20628.0  19440.4   19.2  000101@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_10.mrc  3756.41400  2702.08400   -91.92363   68.74133   100.67740  -299.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19667.5  19175.2   -5.8  000102@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_9.mrc  3754.90500  2719.99900   -90.45309   72.32944   100.50060  -312.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  21980.0  20728.0   -0.9  000103@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_33.mrc  3684.35500  3306.51600  -174.57480   16.28206   171.45910  -325.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  22372.5  21083.3  -15.1  000104@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_34.mrc  3695.46200  3333.28700   178.50730   16.23225   179.81930  -338.00  0.7771  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19636.3  19062.0    4.3  000105@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_8.mrc  3761.88800  2630.53000   -89.72359   74.82848    99.94997  -351.00  0.7771  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19837.4  19336.2    3.0  000106@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_7.mrc  3762.45800  2599.54700   -91.00552   77.53352    99.61844  -364.00  0.7431  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  22320.5  22347.7   10.2  000107@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_35.mrc  3683.73800  3308.46500   159.83080   17.02651  -164.60430  -377.00  0.7431  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  21470.2  20402.8    2.7  000108@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_36.mrc  3695.06400  3291.78100   154.55760   18.11336  -158.44410  -390.00  0.7071  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19879.2  18758.0   19.0  000109@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_6.mrc  3770.32100  2559.29500   -89.60957   82.60277    99.18147  -403.00  0.7071  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19361.9  18884.5    9.4  000110@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_5.mrc  3775.68300  2495.13700   -89.31269   83.68579    97.48032  -416.00  0.6691  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  22017.9  22339.0    7.6  000111@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_37.mrc  3690.09500  3238.86200   146.42840   19.70562  -154.49150  -429.00  0.6691  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  21911.3  21163.0    3.4  000112@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_38.mrc  3698.68600  3226.25600   136.48260   23.83537  -144.28530  -442.00  0.6293  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19963.1  19700.8    3.5  000113@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_4.mrc  3785.08700  2455.33000   -88.92907   90.43871    99.39113  -455.00  0.6293  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  20067.2  19445.6   20.1  000114@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_3.mrc  3797.23200  2433.53800   -91.33466   89.20819    99.88864  -468.00  0.5878  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  22537.4  22104.8  -11.5  000115@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_39.mrc  3692.32400  3217.95600   120.97410   21.68883  -130.46260  -481.00  0.5878  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  22295.6  22172.7   -4.3  000116@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_40.mrc  3700.25600  3177.78100   129.78860   25.74705  -140.23490  -494.00  0.5446  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  22305.1  22470.3    7.4  000117@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_41.mrc  3712.51700  3116.48300   121.44800   27.87875  -132.84630  -507.00  0.5000  2  ay19102021_L3_position6_ribo_it09_bin1_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  18922.7  18421.8   12.3  000118@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_21.mrc  2683.06300  3952.42300   -93.92191  150.35640    11.42277   -13.00  1.0000  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19504.8  19075.5    3.8  000119@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_22.mrc  2680.39000  4017.38400   -88.22936  149.29070    16.34737   -26.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19429.4  19008.3    9.8  000120@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_20.mrc  2687.32500  3894.53400   -99.53017  151.07850     6.54452   -39.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19587.4  19133.2    5.4  000121@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_19.mrc  2692.02800  3863.21900  -105.48790  151.54790     1.24224   -52.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  20484.5  20025.6    7.6  000122@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_23.mrc  2663.54000  4002.02300   -82.71976  148.04300    20.97359   -65.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  20716.9  20126.1    4.5  000123@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_24.mrc  2676.59000  4040.76500   -77.67159  146.60590    25.17187   -78.00  0.9877  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  20101.7  19446.0    4.2  000124@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_18.mrc  2695.81100  3822.89100  -111.28850  151.95980    -3.96918   -91.00  0.9877  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19943.1  19574.0   13.1  000125@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_17.mrc  2696.90500  3815.94800  -117.49140  151.87780    -9.51860  -104.00  0.9781  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  21412.2  21094.5    8.3  000126@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_25.mrc  2678.92500  4028.80500   -72.90617  145.02470    29.00778  -117.00  0.9781  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  21734.7  21094.5   11.3  000127@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_26.mrc  2682.96900  4002.65600   -68.94786  143.44730    32.14478  -130.00  0.9659  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  20023.6  19723.8    8.4  000128@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_16.mrc  2703.19700  3772.52300  -123.57090  151.63580   -15.04559  -143.00  0.9659  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19970.0  19388.8   21.1  000129@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_15.mrc  2703.76600  3746.32200  -129.60780  151.22520   -20.36992  -156.00  0.9511  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  22090.1  21226.5   23.7  000130@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_27.mrc  2675.16500  3985.12700   -64.40565  141.68460    35.82122  -169.00  0.9511  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  22340.0  21657.0   -7.7  000131@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_28.mrc  2687.00000  3983.88600   -61.08823  139.45280    38.16116  -182.00  0.9336  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19811.1  19449.8   19.3  000132@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_14.mrc  2706.54900  3719.04900  -135.96540  150.52460   -26.32896  -195.00  0.9336  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19622.2  19638.5   11.4  000133@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_13.mrc  2713.31300  3641.61800  -140.10980  149.69040   -29.87998  -208.00  0.9135  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  21666.4  21561.6   11.1  000134@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_29.mrc  2678.81700  3930.66900   -58.05266  137.49530    40.31836  -221.00  0.9135  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  22205.3  21819.6   20.5  000135@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_30.mrc  2690.46800  3924.28700   -54.49070  135.35290    42.88865  -234.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  20301.7  18354.4   15.5  000136@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_12.mrc  2720.57600  3588.43400  -146.72330  147.93540   -35.62618  -247.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19893.6  18755.7  -10.9  000137@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_11.mrc  2721.46100  3562.86500  -149.54140  146.47400   -38.35356  -260.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  22199.5  22168.9    0.8  000138@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_31.mrc  2688.55100  3886.90700   -51.77493  131.90570    44.73948  -273.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  23043.4  21745.6    8.9  000139@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_32.mrc  2704.34400  3848.51900   -48.36007  130.28320    47.23138  -286.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  20112.6  18925.0   19.2  000140@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_10.mrc  2734.93700  3467.51000  -154.43790  145.75930   -42.12796  -299.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19070.5  18578.2   -5.8  000141@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_9.mrc  2735.87200  3468.99800  -160.07590  143.71770   -46.48178  -312.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  23265.6  22013.6   -0.9  000142@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_33.mrc  2693.93000  3780.14200   -47.46759  128.10810    46.93357  -325.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  23711.2  22422.0  -15.1  000143@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_34.mrc  2709.02100  3768.14800   -45.82342  126.64610    49.79366  -338.00  0.7771  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  18959.3  18384.9    4.3  000144@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_8.mrc  2745.81200  3362.04900  -163.74320  142.35770   -49.93970  -351.00  0.7771  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19081.9  18580.7    3.0  000145@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_7.mrc  2747.01400  3312.16700  -164.37610  139.56230   -51.13312  -364.00  0.7431  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  23707.0  23734.2   10.2  000146@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_35.mrc  2703.26700  3704.99200   -41.36109  122.58980    50.61714  -377.00  0.7431  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  22901.7  21834.3    2.7  000147@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_36.mrc  2720.41300  3647.21400   -40.38571  120.84330    52.52882  -390.00  0.7071  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19046.2  17925.0   19.0  000148@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_6.mrc  2756.25700  3247.28300  -170.45580  136.26780   -56.08298  -403.00  0.7071  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  18453.9  17976.5    9.4  000149@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_5.mrc  2767.30100  3156.04400  -171.80720  135.62460   -58.81937  -416.00  0.6691  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  23489.5  23810.7    7.6  000150@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_37.mrc  2717.74200  3560.44800   -38.28859  118.27230    50.78957  -429.00  0.6691  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  23420.3  22672.0    3.4  000151@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_38.mrc  2729.33300  3502.21500   -36.06918  113.10670    53.09099  -442.00  0.6293  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  18980.4  18718.1    3.5  000152@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_4.mrc  2776.26100  3088.76300  -176.80400  130.22460   -60.68763  -455.00  0.6293  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19016.0  18394.4   20.1  000153@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_3.mrc  2793.73100  3040.59900  -173.65930  130.78910   -58.31100  -468.00  0.5878  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  24081.9  23649.3  -11.5  000154@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_39.mrc  2730.31800  3450.04100   -29.03029  113.83400    56.68404  -481.00  0.5878  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  23870.6  23747.6   -4.3  000155@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_40.mrc  2740.42800  3367.80000   -33.54439  110.46030    53.75848  -494.00  0.5446  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  23906.1  24071.3    7.4  000156@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_41.mrc  2759.31100  3258.92900   -30.05354  107.60630    55.33444  -507.00  0.5000  2  ay19102021_L3_position6_ribo_it09_bin1_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19395.4  18894.5   12.3  000157@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_21.mrc   608.55760  3172.39500    62.19943   55.56044   162.88710   -13.00  1.0000  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  19923.6  19494.3    3.8  000158@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_22.mrc   607.49640  3225.18400    58.82527   55.20291   164.95300   -26.00  0.9986  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  19955.3  19534.1    9.8  000159@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_20.mrc   611.70090  3128.43000    66.08171   56.46116   161.02220   -39.00  0.9986  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20164.6  19710.4    5.4  000160@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_19.mrc   615.08810  3113.03400    69.67413   57.33183   159.11820   -52.00  0.9945  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20848.8  20389.9    7.6  000161@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_23.mrc   591.94960  3199.45500    55.85593   55.12892   166.92140   -65.00  0.9945  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  21025.3  20434.6    4.5  000162@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_24.mrc   606.09430  3228.66500    52.36724   54.86771   168.96140   -78.00  0.9877  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20728.9  20073.2    4.2  000163@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_18.mrc   616.76730  3090.79600    73.51723   58.31843   157.31900   -91.00  0.9877  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20618.2  20249.0   13.1  000164@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_17.mrc   615.74820  3102.53300    76.93421   59.37201   155.57500  -104.00  0.9781  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  21664.3  21346.6    8.3  000165@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_25.mrc   609.03930  3209.35400    49.24382   54.87301   170.84880  -117.00  0.9781  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  21929.4  21289.2   11.3  000166@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_26.mrc   613.81090  3176.49400    46.02185   54.76050   172.67300  -130.00  0.9659  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20744.8  20444.9    8.4  000167@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_16.mrc   619.80430  3080.66100    80.55173   60.62104   153.84880  -143.00  0.9659  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20735.2  20154.0   21.1  000168@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_15.mrc   617.82340  3075.64400    83.84786   61.60033   152.30470  -156.00  0.9511  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  22226.9  21363.3   23.7  000169@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_27.mrc   606.33400  3154.07300    42.54279   54.60844   174.82240  -169.00  0.9511  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  22418.5  21735.4   -7.7  000170@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_28.mrc   618.08370  3150.10000    38.94137   54.97842   176.68100  -182.00  0.9336  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20618.4  20257.2   19.3  000171@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_14.mrc   618.55470  3070.78100    87.51723   62.88511   150.36200  -195.00  0.9336  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20469.3  20485.7   11.4  000172@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_13.mrc   622.40630  3018.80500    89.85157   63.87860   149.40180  -208.00  0.9135  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  21686.9  21582.2   11.1  000173@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_29.mrc   609.46710  3093.42300    35.84478   55.29878   178.30460  -221.00  0.9135  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  22167.4  21781.6   20.5  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000180@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_9.mrc   633.83940  2952.49900   102.25660   69.27796   144.70030  -312.00  0.8090  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  23053.8  21801.8   -0.9  000181@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_33.mrc   621.45790  2952.02900    21.54473   57.33862  -174.77280  -325.00  0.8090  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  23442.1  22152.9  -15.1  000182@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_34.mrc   636.99990  2943.54100    19.18789   57.56387  -171.74550  -338.00  0.7771  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  19972.8  19398.5    4.3  000183@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_8.mrc   638.07260  2875.93500   104.60320   70.33680   143.25050  -351.00  0.7771  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20119.9  19618.7    3.0  000184@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_7.mrc   636.04050  2855.10000   105.57200   73.03380   142.19150  -364.00  0.7431  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  23382.9  23410.0   10.2  000185@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_35.mrc   629.62850  2889.12700    12.53635   58.14956  -170.28180  -377.00  0.7431  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  22522.1  21454.7    2.7  000186@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_36.mrc   644.06260  2842.94000    10.35285   58.90467  -167.87850  -390.00  0.7071  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20106.2  18985.0   19.0  000187@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_6.mrc   641.54170  2824.74900   110.10500   75.37643   140.33580  -403.00  0.7071  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  19532.5  19055.1    9.4  000188@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_5.mrc   647.76240  2762.23000   111.04960   75.79065   138.26320  -416.00  0.6691  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  23054.5  23375.7    7.6  000189@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_37.mrc   643.69740  2764.85200     6.36294   59.57024  -169.05120  -429.00  0.6691  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  22931.1  22182.8    3.4  000190@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_38.mrc   647.86800  2719.24100     0.68005   62.27161  -165.09890  -442.00  0.6293  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20074.9  19812.6    3.5  000191@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_4.mrc   655.49500  2724.21700   115.70790   79.98335   138.59240  -455.00  0.6293  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20122.0  19500.4   20.1  000192@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_3.mrc   668.98540  2706.61800   112.98830   80.27026   139.31050  -468.00  0.5878  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  23539.3  23106.7  -11.5  000193@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_39.mrc   652.24600  2683.97400    -5.31390   57.49738  -161.77150  -481.00  0.5878  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  23276.9  23153.9   -4.3  000194@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_40.mrc   660.73110  2626.41100    -4.16124   62.65594  -163.73010  -494.00  0.5446  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  23263.0  23428.2    7.4  000195@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_41.mrc   670.83270  2530.31900    -9.33327   62.87674  -161.07500  -507.00  0.5000  1  ay19102021_L3_position6_ribo_it09_bin1_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  18804.2  18303.3   12.3  000196@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_21.mrc  3786.78100  1850.08700  -147.68110   15.09446  -163.89620   -13.00  1.0000  2  ay19102021_L3_position6_ribo_it09_bin1_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  19176.4  18747.2    3.8  000197@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_22.mrc  3782.29700  1921.76500  -157.21220   16.29446  -154.52220   -26.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin1_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  19521.4  19100.2    9.8  000198@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_20.mrc  3789.40700  1791.05900  -135.49230   13.95167  -175.33070   -39.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin1_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  19889.3  19435.1    5.4  000199@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_19.mrc  3793.22100  1765.63500  -122.61120   13.64207   172.22340   -52.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin1_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  19947.5  19488.7    7.6  000200@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_23.mrc  3762.96000  1919.44200  -164.99810   17.55078  -146.68830   -65.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin1_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  19972.6  19381.9    4.5  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000210@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_14.mrc  3794.83900  1738.96600   -71.65948   20.61167   122.84850  -195.00  0.9336  2  ay19102021_L3_position6_ribo_it09_bin1_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  21147.9  21164.3   11.4  000211@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_13.mrc  3797.90100  1703.45700   -68.03339   22.46263   119.48830  -208.00  0.9135  2  ay19102021_L3_position6_ribo_it09_bin1_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  19930.0  19825.3   11.1  000212@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_29.mrc  3757.64600  2043.79600   168.27480   30.89954  -122.39800  -221.00  0.9135  2  ay19102021_L3_position6_ribo_it09_bin1_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  20282.6  19896.8   20.5  000213@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_30.mrc  3764.53400  2092.39500   165.12930   33.64747  -119.83790  -234.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin1_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  22020.9  20073.6   15.5  000214@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_12.mrc  3800.42500  1697.55200   -63.26968   25.91686   114.91750  -247.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin1_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  21800.4  20662.4  -10.9  000215@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_11.mrc  3796.16900  1723.54500   -62.02222   27.99954   113.38680  -260.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin1_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  20094.7  20064.1    0.8  000216@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_31.mrc  3757.11900  2110.61600   163.65700   37.45765  -119.00530  -273.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin1_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  20762.5  19464.7    8.9  000217@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_32.mrc  3763.95800  2135.79100   160.43940   39.74603  -116.41430  -286.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin1_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  22201.8  21014.2   19.2  000218@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs  ay19102021_L3_position6_10.mrc  3805.25600  1684.63600   -58.60189   30.11387   110.47800  -299.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin1_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  21336.0  20843.6   -5.8  000219@../tilts/particleseries/ay19102021_L3_position6_ribo_it09_bin1_1.82A.mrcs   ay19102021_L3_position6_9.mrc  3799.17400  1748.46600   -55.24480   33.46104   107.80600  -312.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin1_0000005\n"
  },
  {
    "path": "tests/data/sta_testing_bin8.star",
    "content": "\ndata_\n\nloop_\n_rlnMagnification #1\n_rlnDetectorPixelSize #2\n_rlnVoltage #3\n_rlnSphericalAberration #4\n_rlnAmplitudeContrast #5\n_rlnPhaseShift #6\n_rlnDefocusU #7\n_rlnDefocusV #8\n_rlnDefocusAngle #9\n_rlnImageName #10\n_rlnMicrographName #11\n_rlnCoordinateX #12\n_rlnCoordinateY #13\n_rlnAngleRot #14\n_rlnAngleTilt #15\n_rlnAnglePsi #16\n_rlnCtfBfactor #17\n_rlnCtfScalefactor #18\n_rlnRandomSubset #19\n_rlnGroupName #20\n  10000  1.96000  300.0  2.7000  0.070  0.0  20061.7  19560.8   12.3  000001@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_21.mrc  1722.25400  3483.08400   113.14910   88.02000   -95.35435   -13.00  1.0000  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20607.9  20178.6    3.8  000002@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_22.mrc  1722.92900  3516.93100   113.29100   90.99971   -95.10922   -26.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20602.9  20181.8    9.8  000003@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_20.mrc  1723.09700  3458.89000   113.24040   85.03760   -94.85012   -39.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20791.4  20337.2    5.4  000004@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_19.mrc  1724.34200  3462.04800   113.26040   82.06188   -94.67686   -52.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21550.1  21091.2    7.6  000005@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_23.mrc  1709.12900  3472.17600   113.56820   93.88520   -94.46319   -65.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21740.7  21150.0    4.5  000006@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_24.mrc  1725.19200  3481.58300   113.69520   96.87945   -94.27452   -78.00  0.9877  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21333.2  20677.5    4.2  000007@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_18.mrc  1723.93000  3458.23400   113.12760   79.04872   -94.00797   -91.00  0.9877  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21198.0  20828.8   13.1  000008@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_17.mrc  1720.98300  3487.17700   113.10370   76.04234   -93.83292  -104.00  0.9781  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  22392.2  22074.6    8.3  000009@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_25.mrc  1729.77100  3442.04500   114.03900   99.71786   -93.68900  -117.00  0.9781  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  22667.3  22027.1   11.3  000010@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_26.mrc  1736.57500  3388.57400   114.18070  102.42430   -93.54072  -130.00  0.9659  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21298.1  20998.3    8.4  000011@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_16.mrc  1722.82600  3481.25900   112.99860   72.89687   -93.26193  -143.00  0.9659  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21260.5  20679.3   21.1  000012@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_15.mrc  1719.18700  3491.63600   112.67830   69.91222   -92.95375  -156.00  0.9511  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  22972.3  22108.7   23.7  000013@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_27.mrc  1730.95900  3345.07400   114.35220  105.40780   -92.90658  -169.00  0.9511  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  23169.7  22486.7   -7.7  000014@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_28.mrc  1744.93300  3319.40100   114.88830  108.36190   -92.82467  -182.00  0.9336  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21113.9  20752.7   19.3  000015@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_14.mrc  1717.69200  3502.05200   112.28740   66.51245   -92.57163  -195.00  0.9336  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20934.1  20950.5   11.4  000016@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_13.mrc  1720.08000  3462.73500   112.15460   64.20725   -92.27679  -208.00  0.9135  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  22441.7  22337.0   11.1  000017@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_29.mrc  1738.41300  3242.03600   115.49590  110.89270   -92.37467  -221.00  0.9135  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  22923.9  22538.2   20.5  000018@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_30.mrc  1751.84200  3214.85800   115.48330  114.05970   -92.30048  -234.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21619.4  19672.1   15.5  000019@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_12.mrc  1722.06900  3447.40200   111.96160   60.13443   -91.74105  -247.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21213.4  20075.4  -10.9  000020@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_11.mrc  1719.32200  3459.49700   112.36880   57.97276   -92.15352  -260.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  22859.3  22828.8    0.8  000021@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_31.mrc  1751.98600  3157.04900   117.09130  117.65000   -91.45654  -273.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  23642.6  22344.7    8.9  000022@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_32.mrc  1768.95900  3100.15400   116.38240  120.49460   -91.53261  -286.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  21431.4  20243.8   19.2  000023@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_10.mrc  1728.65400  3402.66500   111.20010   55.15768   -90.68857  -299.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20384.1  19891.8   -5.8  000024@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_9.mrc  1726.17100  3441.60300   110.30960   51.31227   -89.68825  -312.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  23802.6  22550.6   -0.9  000025@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_33.mrc  1759.56000  3015.14900   118.25570  122.27620   -91.44997  -325.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  24184.3  22895.1  -15.1  000026@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_34.mrc  1776.35400  2988.26400   118.54690  124.12260   -89.47131  -338.00  0.7771  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20264.5  19690.2    4.3  000027@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_8.mrc  1731.46500  3372.34300   109.72890   48.54655   -89.08317  -351.00  0.7771  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20374.8  19873.6    3.0  000028@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_7.mrc  1727.42900  3359.86900   111.89780   46.02939   -90.97075  -364.00  0.7431  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  24114.5  24141.7   10.2  000029@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_35.mrc  1771.86500  2911.23600   119.33600  129.21900   -90.95914  -377.00  0.7431  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  23242.6  22175.2    2.7  000030@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_36.mrc  1788.88700  2842.61400   120.31540  130.97250   -89.05151  -390.00  0.7071  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20323.3  19202.1   19.0  000031@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_6.mrc  1731.28800  3331.74100   110.54240   40.61957   -89.46019  -403.00  0.7071  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  19710.9  19233.5    9.4  000032@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_5.mrc  1739.37700  3275.55000   110.04060   39.45760   -90.49155  -416.00  0.6691  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  23761.7  24082.9    7.6  000033@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_37.mrc  1790.34200  2749.24300   121.85660  133.71080   -91.25209  -429.00  0.6691  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  23623.9  22875.7    3.4  000034@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_38.mrc  1797.37500  2682.86100   124.70560  138.85890   -88.05001  -442.00  0.6293  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20212.8  19950.5    3.5  000035@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_4.mrc  1743.68000  3242.43500   109.66130   32.61413   -87.51562  -455.00  0.6293  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  20221.4  19599.8   20.1  000036@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_3.mrc  1758.18000  3230.06500   113.15180   34.15091   -89.70438  -468.00  0.5878  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  24216.0  23783.4  -11.5  000037@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_39.mrc  1801.77900  2628.93300   117.27050  141.48070   -93.66637  -481.00  0.5878  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  23935.7  23812.8   -4.3  000038@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_40.mrc  1811.07300  2547.76300   126.42600  141.80170   -87.95235  -494.00  0.5446  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  23902.1  24067.3    7.4  000039@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_41.mrc  1830.19100  2433.84200   125.41570  145.92420   -88.60172  -507.00  0.5000  2  ay19102021_L3_position6_ribo_it09_bin8_0000000\n  10000  1.96000  300.0  2.7000  0.070  0.0  18612.3  18111.4   12.3  000040@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_21.mrc  3741.36500   315.67760    45.83469   73.47721   -50.97494   -13.00  1.0000  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  18840.3  18411.1    3.8  000041@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_22.mrc  3735.84900   394.50890    47.92336   75.49242   -51.52971   -26.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  19475.4  19054.3    9.8  000042@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_20.mrc  3744.12800   253.51280    43.39756   71.21239   -50.21561   -39.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  19989.0  19534.8    5.4  000043@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_19.mrc  3747.81800   229.31420    41.03510   69.05012   -49.47943   -52.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  19468.8  19009.9    7.6  000044@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_23.mrc  3715.30700   404.30000    49.66376   77.35426   -51.99207   -65.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  19351.8  18761.0    4.5  000045@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_24.mrc  3724.56300   477.07240    51.64800   79.47935   -52.42698   -78.00  0.9877  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  20858.3  20202.6    4.2  000046@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_18.mrc  3749.27000   205.99460    38.23430   66.89544   -48.48198   -91.00  0.9877  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  21051.8  20682.6   13.1  000047@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_17.mrc  3747.54500   225.62820    35.73352   64.77496   -47.50874  -104.00  0.9781  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  19702.2  19384.5    8.3  000048@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_25.mrc  3721.81800   510.49790    53.33371   81.37838   -52.75058  -117.00  0.9781  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  19683.7  19043.5   11.3  000049@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_26.mrc  3719.84800   537.99180    55.06936   83.34296   -53.03106  -130.00  0.9659  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  21481.8  21182.0    8.4  000050@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_16.mrc  3749.39200   220.39920    32.79769   62.54816   -46.27208  -143.00  0.9659  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  21773.3  21192.1   21.1  000051@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_15.mrc  3745.23000   240.20390    29.97379   60.70875   -44.90532  -156.00  0.9511  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  19704.3  18840.7   23.7  000052@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_27.mrc  3704.94500   584.40760    56.70433   85.53765   -53.03206  -169.00  0.9511  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  19625.3  18942.3   -7.7  000053@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_28.mrc  3709.02300   656.27310    58.85964   87.49356   -53.35489  -182.00  0.9336  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  21954.7  21593.5   19.3  000054@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_14.mrc  3742.14600   269.46720    26.50712   58.59519   -43.38138  -195.00  0.9336  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  22099.8  22116.2   11.4  000055@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_13.mrc  3742.42800   259.03300    24.27200   57.15410   -42.07846  -208.00  0.9135  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  18630.5  18525.8   11.1  000056@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_29.mrc  3693.35700   683.65530    60.56755   89.11740   -53.42766  -221.00  0.9135  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  18856.3  18470.5   20.5  000057@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_30.mrc  3695.17500   770.98160    62.45697   91.59268   -53.39672  -234.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  23107.1  21159.8   15.5  000058@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_12.mrc  3740.79200   281.46730    20.13774   54.62730   -39.58761  -247.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  23019.0  21881.1  -10.9  000059@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_11.mrc  3733.50500   340.13830    18.21688   53.01695   -38.71143  -260.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  18546.2  18515.7    0.8  000060@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_31.mrc  3682.21600   831.20830    65.61806   93.49837   -53.20248  -273.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  19095.8  17798.0    8.9  000061@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_32.mrc  3683.98300   900.88240    66.82710   96.12935   -52.83233  -286.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  23550.3  22362.7   19.2  000062@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_10.mrc  3738.44100   338.80060    14.42862   52.17935   -35.77695  -299.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  22809.9  22317.6   -5.8  000063@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_9.mrc  3729.34700   440.61130     9.75457   50.66386   -32.48145  -312.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  19033.3  17781.3   -0.9  000064@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_33.mrc  3663.78700   948.79920    68.89217   96.66933   -53.40714  -325.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  19206.4  17917.2  -15.1  000065@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_34.mrc  3668.80600  1063.77800    70.11192   98.04076   -51.37394  -338.00  0.7771  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  22991.0  22416.6    4.3  000066@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_8.mrc  3723.79400   442.79070     6.11484   49.78252   -30.25594  -351.00  0.7771  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  23394.7  22893.4    3.0  000067@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_7.mrc  3712.48500   513.98130     4.16183   47.24119   -29.51220  -364.00  0.7431  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  18943.0  18970.1   10.2  000068@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_35.mrc  3646.49400  1131.01800    73.42429  101.90440   -52.49043  -377.00  0.7431  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  17891.0  16823.6    2.7  000069@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_36.mrc  3647.40200  1213.41700    75.00255  102.91030   -50.75386  -390.00  0.7071  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  23629.1  22507.9   19.0  000070@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_6.mrc  3708.35500   575.85790    -3.34495   45.97698   -24.29964  -403.00  0.7071  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  23292.1  22814.7    9.4  000071@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_5.mrc  3704.02600   621.88270    -5.08692   45.91405   -24.68012  -416.00  0.6691  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  18245.5  18566.6    7.6  000072@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_37.mrc  3633.86700  1268.63200    77.25266  104.66700   -53.01925  -429.00  0.6691  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  17957.5  17209.3    3.4  000073@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_38.mrc  3630.17700  1368.77100    82.03167  107.62010   -50.37531  -442.00  0.6293  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  24059.4  23797.1    3.5  000074@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_4.mrc  3701.97200   695.97470   -14.42834   44.02461   -15.97371  -455.00  0.6293  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  24323.5  23701.9   20.1  000075@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_3.mrc  3704.13700   793.86300   -11.48317   42.81702   -17.58932  -468.00  0.5878  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  18415.0  17982.4  -11.5  000076@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_39.mrc  3613.37800  1478.07900    79.62661  113.01360   -50.52605  -481.00  0.5878  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  18015.5  17892.6   -4.3  000077@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_40.mrc  3608.67300  1557.38100    84.37906  109.66840   -50.05851  -494.00  0.5446  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  17879.0  18044.2    7.4  000078@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_41.mrc  3610.17200  1621.54200    86.56013  113.34660   -48.87624  -507.00  0.5000  2  ay19102021_L3_position6_ribo_it09_bin8_0000001\n  10000  1.96000  300.0  2.7000  0.070  0.0  18496.4  17995.5   12.3  000079@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_21.mrc  3709.31100  3172.66300  -109.35310   41.19345   111.28730   -13.00  1.0000  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  18994.9  18565.6    3.8  000080@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_22.mrc  3704.40200  3251.08600  -111.28190   38.34323   112.90300   -26.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19087.5  18666.3    9.8  000081@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_20.mrc  3713.30600  3103.28700  -106.81470   43.41277   109.63930   -39.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19330.8  18876.6    5.4  000082@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_19.mrc  3718.41700  3063.50400  -104.82480   45.90687   108.22200   -52.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19892.3  19433.5    7.6  000083@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_23.mrc  3684.46300  3251.88600  -112.87610   35.13390   114.43280   -65.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  20044.4  19453.6    4.5  000084@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_24.mrc  3695.24200  3308.87600  -115.42390   32.33450   116.59210   -78.00  0.9877  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19931.0  19275.3    4.2  000085@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_18.mrc  3721.78800  3017.14700  -102.38730   48.00203   106.58120   -91.00  0.9877  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19858.9  19489.7   13.1  000086@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_17.mrc  3723.05800  3006.69900  -100.81850   50.62263   105.50100  -104.00  0.9781  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  20661.3  20343.6    8.3  000087@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_25.mrc  3694.61100  3318.08700  -117.99950   29.32157   118.92430  -117.00  0.9781  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  20907.5  20267.3   11.3  000088@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_26.mrc  3696.03600  3314.64000  -121.18840   26.90459   121.72270  -130.00  0.9659  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  20026.2  19726.3    8.4  000089@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_16.mrc  3729.11000  2962.45100   -99.03385   53.04904   104.24620  -143.00  0.9659  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  20059.4  19478.2   21.1  000090@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_15.mrc  3729.17100  2937.64100   -97.52105   55.66413   103.34540  -156.00  0.9511  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  21189.2  20325.6   23.7  000091@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_27.mrc  3685.03000  3322.25100  -124.99960   23.91650   125.38320  -169.00  0.9511  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  21367.8  20684.7   -7.7  000092@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_28.mrc  3693.89200  3348.11900  -130.80770   21.80258   130.55390  -182.00  0.9336  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19987.4  19626.2   19.3  000093@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_14.mrc  3730.96300  2913.32400   -95.86625   58.45911   102.06660  -195.00  0.9336  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19884.8  19901.2   11.4  000094@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_13.mrc  3737.33200  2842.88000   -95.04149   60.55793   101.71290  -208.00  0.9135  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  20626.5  20521.7   11.1  000095@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_29.mrc  3682.36800  3321.92700  -136.74750   19.90253   136.09650  -221.00  0.9135  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  21099.7  20714.0   20.5  000096@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_30.mrc  3690.70500  3348.37900  -144.43750   17.79766   143.39790  -234.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  20650.0  18702.7   15.5  000097@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_12.mrc  3744.31400  2799.46100   -93.74559   64.23591   101.16090  -247.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  20326.1  19188.2  -10.9  000098@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_11.mrc  3743.52900  2784.93700   -93.57796   66.36292   100.80660  -260.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  21030.5  21000.0    0.8  000099@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_31.mrc  3686.19900  3342.74700  -157.45000   17.04078   155.87650  -273.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  21814.5  20516.7    8.9  000100@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_32.mrc  3697.02000  3338.83400  -166.54060   15.45113   164.83590  -286.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  20628.0  19440.4   19.2  000101@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_10.mrc  3756.41400  2702.08400   -91.92363   68.74133   100.67740  -299.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19667.5  19175.2   -5.8  000102@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_9.mrc  3754.90500  2719.99900   -90.45309   72.32944   100.50060  -312.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  21980.0  20728.0   -0.9  000103@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_33.mrc  3684.35500  3306.51600  -174.57480   16.28206   171.45910  -325.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  22372.5  21083.3  -15.1  000104@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_34.mrc  3695.46200  3333.28700   178.50730   16.23225   179.81930  -338.00  0.7771  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19636.3  19062.0    4.3  000105@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_8.mrc  3761.88800  2630.53000   -89.72359   74.82848    99.94997  -351.00  0.7771  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19837.4  19336.2    3.0  000106@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_7.mrc  3762.45800  2599.54700   -91.00552   77.53352    99.61844  -364.00  0.7431  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  22320.5  22347.7   10.2  000107@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_35.mrc  3683.73800  3308.46500   159.83080   17.02651  -164.60430  -377.00  0.7431  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  21470.2  20402.8    2.7  000108@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_36.mrc  3695.06400  3291.78100   154.55760   18.11336  -158.44410  -390.00  0.7071  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19879.2  18758.0   19.0  000109@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_6.mrc  3770.32100  2559.29500   -89.60957   82.60277    99.18147  -403.00  0.7071  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19361.9  18884.5    9.4  000110@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_5.mrc  3775.68300  2495.13700   -89.31269   83.68579    97.48032  -416.00  0.6691  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  22017.9  22339.0    7.6  000111@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_37.mrc  3690.09500  3238.86200   146.42840   19.70562  -154.49150  -429.00  0.6691  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  21911.3  21163.0    3.4  000112@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_38.mrc  3698.68600  3226.25600   136.48260   23.83537  -144.28530  -442.00  0.6293  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  19963.1  19700.8    3.5  000113@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_4.mrc  3785.08700  2455.33000   -88.92907   90.43871    99.39113  -455.00  0.6293  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  20067.2  19445.6   20.1  000114@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_3.mrc  3797.23200  2433.53800   -91.33466   89.20819    99.88864  -468.00  0.5878  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  22537.4  22104.8  -11.5  000115@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_39.mrc  3692.32400  3217.95600   120.97410   21.68883  -130.46260  -481.00  0.5878  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  22295.6  22172.7   -4.3  000116@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_40.mrc  3700.25600  3177.78100   129.78860   25.74705  -140.23490  -494.00  0.5446  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  22305.1  22470.3    7.4  000117@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_41.mrc  3712.51700  3116.48300   121.44800   27.87875  -132.84630  -507.00  0.5000  2  ay19102021_L3_position6_ribo_it09_bin8_0000002\n  10000  1.96000  300.0  2.7000  0.070  0.0  18922.7  18421.8   12.3  000118@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_21.mrc  2683.06300  3952.42300   -93.92191  150.35640    11.42277   -13.00  1.0000  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19504.8  19075.5    3.8  000119@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_22.mrc  2680.39000  4017.38400   -88.22936  149.29070    16.34737   -26.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19429.4  19008.3    9.8  000120@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_20.mrc  2687.32500  3894.53400   -99.53017  151.07850     6.54452   -39.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19587.4  19133.2    5.4  000121@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_19.mrc  2692.02800  3863.21900  -105.48790  151.54790     1.24224   -52.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  20484.5  20025.6    7.6  000122@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_23.mrc  2663.54000  4002.02300   -82.71976  148.04300    20.97359   -65.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  20716.9  20126.1    4.5  000123@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_24.mrc  2676.59000  4040.76500   -77.67159  146.60590    25.17187   -78.00  0.9877  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  20101.7  19446.0    4.2  000124@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_18.mrc  2695.81100  3822.89100  -111.28850  151.95980    -3.96918   -91.00  0.9877  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19943.1  19574.0   13.1  000125@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_17.mrc  2696.90500  3815.94800  -117.49140  151.87780    -9.51860  -104.00  0.9781  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  21412.2  21094.5    8.3  000126@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_25.mrc  2678.92500  4028.80500   -72.90617  145.02470    29.00778  -117.00  0.9781  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  21734.7  21094.5   11.3  000127@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_26.mrc  2682.96900  4002.65600   -68.94786  143.44730    32.14478  -130.00  0.9659  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  20023.6  19723.8    8.4  000128@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_16.mrc  2703.19700  3772.52300  -123.57090  151.63580   -15.04559  -143.00  0.9659  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19970.0  19388.8   21.1  000129@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_15.mrc  2703.76600  3746.32200  -129.60780  151.22520   -20.36992  -156.00  0.9511  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  22090.1  21226.5   23.7  000130@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_27.mrc  2675.16500  3985.12700   -64.40565  141.68460    35.82122  -169.00  0.9511  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  22340.0  21657.0   -7.7  000131@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_28.mrc  2687.00000  3983.88600   -61.08823  139.45280    38.16116  -182.00  0.9336  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19811.1  19449.8   19.3  000132@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_14.mrc  2706.54900  3719.04900  -135.96540  150.52460   -26.32896  -195.00  0.9336  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19622.2  19638.5   11.4  000133@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_13.mrc  2713.31300  3641.61800  -140.10980  149.69040   -29.87998  -208.00  0.9135  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  21666.4  21561.6   11.1  000134@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_29.mrc  2678.81700  3930.66900   -58.05266  137.49530    40.31836  -221.00  0.9135  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  22205.3  21819.6   20.5  000135@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_30.mrc  2690.46800  3924.28700   -54.49070  135.35290    42.88865  -234.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  20301.7  18354.4   15.5  000136@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_12.mrc  2720.57600  3588.43400  -146.72330  147.93540   -35.62618  -247.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19893.6  18755.7  -10.9  000137@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_11.mrc  2721.46100  3562.86500  -149.54140  146.47400   -38.35356  -260.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  22199.5  22168.9    0.8  000138@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_31.mrc  2688.55100  3886.90700   -51.77493  131.90570    44.73948  -273.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  23043.4  21745.6    8.9  000139@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_32.mrc  2704.34400  3848.51900   -48.36007  130.28320    47.23138  -286.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  20112.6  18925.0   19.2  000140@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_10.mrc  2734.93700  3467.51000  -154.43790  145.75930   -42.12796  -299.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19070.5  18578.2   -5.8  000141@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_9.mrc  2735.87200  3468.99800  -160.07590  143.71770   -46.48178  -312.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  23265.6  22013.6   -0.9  000142@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_33.mrc  2693.93000  3780.14200   -47.46759  128.10810    46.93357  -325.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  23711.2  22422.0  -15.1  000143@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_34.mrc  2709.02100  3768.14800   -45.82342  126.64610    49.79366  -338.00  0.7771  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  18959.3  18384.9    4.3  000144@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_8.mrc  2745.81200  3362.04900  -163.74320  142.35770   -49.93970  -351.00  0.7771  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19081.9  18580.7    3.0  000145@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_7.mrc  2747.01400  3312.16700  -164.37610  139.56230   -51.13312  -364.00  0.7431  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  23707.0  23734.2   10.2  000146@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_35.mrc  2703.26700  3704.99200   -41.36109  122.58980    50.61714  -377.00  0.7431  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  22901.7  21834.3    2.7  000147@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_36.mrc  2720.41300  3647.21400   -40.38571  120.84330    52.52882  -390.00  0.7071  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19046.2  17925.0   19.0  000148@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_6.mrc  2756.25700  3247.28300  -170.45580  136.26780   -56.08298  -403.00  0.7071  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  18453.9  17976.5    9.4  000149@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_5.mrc  2767.30100  3156.04400  -171.80720  135.62460   -58.81937  -416.00  0.6691  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  23489.5  23810.7    7.6  000150@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_37.mrc  2717.74200  3560.44800   -38.28859  118.27230    50.78957  -429.00  0.6691  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  23420.3  22672.0    3.4  000151@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_38.mrc  2729.33300  3502.21500   -36.06918  113.10670    53.09099  -442.00  0.6293  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  18980.4  18718.1    3.5  000152@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_4.mrc  2776.26100  3088.76300  -176.80400  130.22460   -60.68763  -455.00  0.6293  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19016.0  18394.4   20.1  000153@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_3.mrc  2793.73100  3040.59900  -173.65930  130.78910   -58.31100  -468.00  0.5878  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  24081.9  23649.3  -11.5  000154@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_39.mrc  2730.31800  3450.04100   -29.03029  113.83400    56.68404  -481.00  0.5878  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  23870.6  23747.6   -4.3  000155@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_40.mrc  2740.42800  3367.80000   -33.54439  110.46030    53.75848  -494.00  0.5446  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  23906.1  24071.3    7.4  000156@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_41.mrc  2759.31100  3258.92900   -30.05354  107.60630    55.33444  -507.00  0.5000  2  ay19102021_L3_position6_ribo_it09_bin8_0000003\n  10000  1.96000  300.0  2.7000  0.070  0.0  19395.4  18894.5   12.3  000157@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_21.mrc   608.55760  3172.39500    62.19943   55.56044   162.88710   -13.00  1.0000  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  19923.6  19494.3    3.8  000158@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_22.mrc   607.49640  3225.18400    58.82527   55.20291   164.95300   -26.00  0.9986  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  19955.3  19534.1    9.8  000159@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_20.mrc   611.70090  3128.43000    66.08171   56.46116   161.02220   -39.00  0.9986  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20164.6  19710.4    5.4  000160@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_19.mrc   615.08810  3113.03400    69.67413   57.33183   159.11820   -52.00  0.9945  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20848.8  20389.9    7.6  000161@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_23.mrc   591.94960  3199.45500    55.85593   55.12892   166.92140   -65.00  0.9945  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  21025.3  20434.6    4.5  000162@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_24.mrc   606.09430  3228.66500    52.36724   54.86771   168.96140   -78.00  0.9877  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20728.9  20073.2    4.2  000163@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_18.mrc   616.76730  3090.79600    73.51723   58.31843   157.31900   -91.00  0.9877  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20618.2  20249.0   13.1  000164@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_17.mrc   615.74820  3102.53300    76.93421   59.37201   155.57500  -104.00  0.9781  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  21664.3  21346.6    8.3  000165@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_25.mrc   609.03930  3209.35400    49.24382   54.87301   170.84880  -117.00  0.9781  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  21929.4  21289.2   11.3  000166@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_26.mrc   613.81090  3176.49400    46.02185   54.76050   172.67300  -130.00  0.9659  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20744.8  20444.9    8.4  000167@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_16.mrc   619.80430  3080.66100    80.55173   60.62104   153.84880  -143.00  0.9659  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20735.2  20154.0   21.1  000168@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_15.mrc   617.82340  3075.64400    83.84786   61.60033   152.30470  -156.00  0.9511  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  22226.9  21363.3   23.7  000169@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_27.mrc   606.33400  3154.07300    42.54279   54.60844   174.82240  -169.00  0.9511  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  22418.5  21735.4   -7.7  000170@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_28.mrc   618.08370  3150.10000    38.94137   54.97842   176.68100  -182.00  0.9336  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20618.4  20257.2   19.3  000171@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_14.mrc   618.55470  3070.78100    87.51723   62.88511   150.36200  -195.00  0.9336  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20469.3  20485.7   11.4  000172@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_13.mrc   622.40630  3018.80500    89.85157   63.87860   149.40180  -208.00  0.9135  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  21686.9  21582.2   11.1  000173@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_29.mrc   609.46710  3093.42300    35.84478   55.29878   178.30460  -221.00  0.9135  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  22167.4  21781.6   20.5  000174@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_30.mrc   621.20290  3088.09700    31.95739   55.28794  -179.51490  -234.00  0.8910  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  21186.6  19239.3   15.5  000175@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_12.mrc   626.23630  2991.25600    93.76956   65.77160   147.74060  -247.00  0.8910  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20813.6  19675.7  -10.9  000176@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_11.mrc   624.57260  2990.86800    95.55011   67.17440   146.68980  -260.00  0.8660  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  22103.1  22072.5    0.8  000177@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_31.mrc   619.49770  3053.03600    27.53258   56.63987  -177.16300  -273.00  0.8660  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  22888.7  21590.9    8.9  000178@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_32.mrc   633.43460  3016.12800    23.94629   56.14533  -174.98620  -286.00  0.8387  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  21066.2  19878.6   19.2  000179@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_10.mrc   635.38890  2924.54600    98.49853   67.74623   145.84650  -299.00  0.8387  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20054.7  19562.4   -5.8  000180@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_9.mrc   633.83940  2952.49900   102.25660   69.27796   144.70030  -312.00  0.8090  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  23053.8  21801.8   -0.9  000181@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_33.mrc   621.45790  2952.02900    21.54473   57.33862  -174.77280  -325.00  0.8090  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  23442.1  22152.9  -15.1  000182@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_34.mrc   636.99990  2943.54100    19.18789   57.56387  -171.74550  -338.00  0.7771  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  19972.8  19398.5    4.3  000183@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_8.mrc   638.07260  2875.93500   104.60320   70.33680   143.25050  -351.00  0.7771  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20119.9  19618.7    3.0  000184@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_7.mrc   636.04050  2855.10000   105.57200   73.03380   142.19150  -364.00  0.7431  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  23382.9  23410.0   10.2  000185@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_35.mrc   629.62850  2889.12700    12.53635   58.14956  -170.28180  -377.00  0.7431  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  22522.1  21454.7    2.7  000186@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_36.mrc   644.06260  2842.94000    10.35285   58.90467  -167.87850  -390.00  0.7071  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20106.2  18985.0   19.0  000187@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_6.mrc   641.54170  2824.74900   110.10500   75.37643   140.33580  -403.00  0.7071  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  19532.5  19055.1    9.4  000188@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_5.mrc   647.76240  2762.23000   111.04960   75.79065   138.26320  -416.00  0.6691  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  23054.5  23375.7    7.6  000189@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_37.mrc   643.69740  2764.85200     6.36294   59.57024  -169.05120  -429.00  0.6691  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  22931.1  22182.8    3.4  000190@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_38.mrc   647.86800  2719.24100     0.68005   62.27161  -165.09890  -442.00  0.6293  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20074.9  19812.6    3.5  000191@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_4.mrc   655.49500  2724.21700   115.70790   79.98335   138.59240  -455.00  0.6293  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  20122.0  19500.4   20.1  000192@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_3.mrc   668.98540  2706.61800   112.98830   80.27026   139.31050  -468.00  0.5878  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  23539.3  23106.7  -11.5  000193@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_39.mrc   652.24600  2683.97400    -5.31390   57.49738  -161.77150  -481.00  0.5878  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  23276.9  23153.9   -4.3  000194@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_40.mrc   660.73110  2626.41100    -4.16124   62.65594  -163.73010  -494.00  0.5446  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  23263.0  23428.2    7.4  000195@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_41.mrc   670.83270  2530.31900    -9.33327   62.87674  -161.07500  -507.00  0.5000  1  ay19102021_L3_position6_ribo_it09_bin8_0000004\n  10000  1.96000  300.0  2.7000  0.070  0.0  18804.2  18303.3   12.3  000196@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_21.mrc  3786.78100  1850.08700  -147.68110   15.09446  -163.89620   -13.00  1.0000  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  19176.4  18747.2    3.8  000197@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_22.mrc  3782.29700  1921.76500  -157.21220   16.29446  -154.52220   -26.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  19521.4  19100.2    9.8  000198@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_20.mrc  3789.40700  1791.05900  -135.49230   13.95167  -175.33070   -39.00  0.9986  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  19889.3  19435.1    5.4  000199@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_19.mrc  3793.22100  1765.63500  -122.61120   13.64207   172.22340   -52.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  19947.5  19488.7    7.6  000200@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_23.mrc  3762.96000  1919.44200  -164.99810   17.55078  -146.68830   -65.00  0.9945  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  19972.6  19381.9    4.5  000201@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_24.mrc  3773.89000  1976.71000  -172.00580   19.45666  -139.97850   -78.00  0.9877  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  20612.7  19957.0    4.2  000202@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_18.mrc  3795.54200  1737.40400  -108.81210   13.72947   159.01550   -91.00  0.9877  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  20661.7  20292.5   13.1  000203@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_17.mrc  3794.71100  1748.19800   -97.22748   14.81562   147.77640  -104.00  0.9781  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  20462.8  20145.1    8.3  000204@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_25.mrc  3773.78000  1989.96100  -177.51140   21.38593  -134.69990  -117.00  0.9781  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  20582.6  19942.5   11.3  000205@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_26.mrc  3774.64000  1993.81200   178.06210   23.48393  -130.64710  -130.00  0.9659  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  20948.1  20648.3    8.4  000206@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_16.mrc  3798.74700  1728.92200   -86.84068   16.40212   137.70930  -143.00  0.9659  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  21097.8  20516.5   21.1  000207@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_15.mrc  3795.99600  1731.83100   -78.78069   18.21130   130.00190  -156.00  0.9511  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  20738.9  19875.3   23.7  000208@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_27.mrc  3763.13000  2012.49100   173.48160   25.81207  -126.41480  -169.00  0.9511  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  20793.3  20110.3   -7.7  000209@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_28.mrc  3770.22100  2052.61000   170.69480   28.53291  -124.19230  -182.00  0.9336  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  21139.9  20778.7   19.3  000210@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_14.mrc  3794.83900  1738.96600   -71.65948   20.61167   122.84850  -195.00  0.9336  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  21147.9  21164.3   11.4  000211@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_13.mrc  3797.90100  1703.45700   -68.03339   22.46263   119.48830  -208.00  0.9135  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  19930.0  19825.3   11.1  000212@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_29.mrc  3757.64600  2043.79600   168.27480   30.89954  -122.39800  -221.00  0.9135  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  20282.6  19896.8   20.5  000213@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_30.mrc  3764.53400  2092.39500   165.12930   33.64747  -119.83790  -234.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  22020.9  20073.6   15.5  000214@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_12.mrc  3800.42500  1697.55200   -63.26968   25.91686   114.91750  -247.00  0.8910  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  21800.4  20662.4  -10.9  000215@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_11.mrc  3796.16900  1723.54500   -62.02222   27.99954   113.38680  -260.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  20094.7  20064.1    0.8  000216@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_31.mrc  3757.11900  2110.61600   163.65700   37.45765  -119.00530  -273.00  0.8660  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  20762.5  19464.7    8.9  000217@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_32.mrc  3763.95800  2135.79100   160.43940   39.74603  -116.41430  -286.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  22201.8  21014.2   19.2  000218@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs  ay19102021_L3_position6_10.mrc  3805.25600  1684.63600   -58.60189   30.11387   110.47800  -299.00  0.8387  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n  10000  1.96000  300.0  2.7000  0.070  0.0  21336.0  20843.6   -5.8  000219@ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs   ay19102021_L3_position6_9.mrc  3799.17400  1748.46600   -55.24480   33.46104   107.80600  -312.00  0.8090  2  ay19102021_L3_position6_ribo_it09_bin8_0000005\n"
  },
  {
    "path": "tests/data/toy.star",
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  {
    "path": "tests/data/toy_projections.star",
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90 42\n000998@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000999@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n001000@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n"
  },
  {
    "path": "tests/data/toy_projections.txt",
    "content": "toy_projections.mrcs\n"
  },
  {
    "path": "tests/data/toy_projections_13.star",
    "content": "data_optics\n\nloop_\n_rlnOpticsGroup #1\n_rlnOpticsGroupName #2\n_rlnAmplitudeContrast #3\n_rlnSphericalAberration #4\n_rlnVoltage #5\n_rlnImagePixelSize #6\n_rlnMicrographOriginalPixelSize #7\n_rlnImageSize #8\n_rlnImageDimensionality #9\n1 opticsGroup1     0.100000     0.010000   300.000000     1.035     1.403000          300            2\n\ndata_particles\n\nloop_\n_rlnImageName\n_rlnDefocusU\n_rlnDefocusV\n_rlnDefocusAngle\n_rlnVoltage\n_rlnAmplitudeContrast\n_rlnSphericalAberration\n_rlnPhaseShift\n_dummyVariable\n000093@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 93\n000032@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 32\n000004@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 4\n000005@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 5\n000523@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 523\n000556@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 556\n000230@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 230\n000875@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 875\n000685@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 685\n000321@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 321\n000598@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 598\n000155@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 155\n000321@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 321\n"
  },
  {
    "path": "tests/data/toy_projections_2.txt",
    "content": "toy_projections.mrcs\ntoy_projections.mrcs\n"
  },
  {
    "path": "tests/data/toy_projections_dir.star",
    "content": "# Created 2024-07-15 14:49:04.546559\n\ndata_\n\nloop_\n_rlnImageName\n_rlnDefocusU\n_rlnDefocusV\n_rlnDefocusAngle\n_rlnVoltage\n_rlnAmplitudeContrast\n_rlnSphericalAberration\n_rlnPhaseShift\n_dummyVariable\n000001@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 1\n000002@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 2\n000003@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 3\n000004@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 4\n000005@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 5\n000006@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 6\n000007@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 7\n000008@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 8\n000009@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 9\n000010@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 10\n000011@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 11\n000012@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 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42\n000808@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000809@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000810@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000811@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000812@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000813@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000814@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000815@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000816@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000817@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000818@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000819@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000820@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000821@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000822@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 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42\n000013@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000014@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000015@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000016@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000017@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000018@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000019@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000020@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000021@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000022@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000023@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000024@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000025@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000026@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000027@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000028@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000029@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000030@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000031@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000032@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000033@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000034@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000035@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000036@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000037@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000038@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000039@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000040@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000041@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000042@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000043@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000044@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000045@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000046@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000047@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000048@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000049@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000050@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000051@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000052@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000053@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000054@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000055@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000056@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000057@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000058@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000059@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000060@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000061@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000062@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000063@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000064@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000065@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000066@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000067@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000068@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000069@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000070@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000071@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000072@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000073@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000074@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000075@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000076@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000077@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000078@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000079@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000080@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000081@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000082@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000083@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000084@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000085@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000086@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000087@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000088@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000089@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000090@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000091@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000092@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000093@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000094@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000095@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000096@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000097@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000098@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000099@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n000100@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42\n"
  },
  {
    "path": "tests/quicktest.sh",
    "content": "#!/usr/bin/env sh\nset -e\nset -x\ncryodrgn train_vae  data/hand.mrcs -o output/toy_recon_vae --lr .0001 --seed 0 --poses data/hand_rot.pkl --zdim 10 --pe-type gaussian\ncryodrgn train_vae  data/hand.mrcs -o output/toy_recon_vae --lr .0001 --seed 0 --poses data/hand_rot.pkl --zdim 10 --pe-type gaussian --load latest -n 30\n"
  },
  {
    "path": "tests/test_add_psize.py",
    "content": "import pytest\nimport os\nimport argparse\nimport torch\nfrom cryodrgn.source import ImageSource\nfrom cryodrgn.commands_utils import add_psize\n\n\n@pytest.mark.parametrize(\"volume\", [\"toy\", \"hand\", \"spike\", \"empiar\"], indirect=True)\n@pytest.mark.parametrize(\"Apix\", [\"1\", \"1.7\"])\ndef test_add_psize(tmpdir, volume, Apix):\n    out_vol = os.path.join(tmpdir, \"toy_projections_added_psize.mrc\")\n    parser = argparse.ArgumentParser()\n    add_psize.add_args(parser)\n    args = parser.parse_args([volume.path, \"-o\", out_vol])\n    add_psize.main(args)\n\n    # data should be unchanged\n    old_data = ImageSource.from_file(volume.path).images()\n    new_data = ImageSource.from_file(out_vol).images()\n    assert torch.allclose(new_data, old_data)\n\n    new_vol = str(out_vol).replace(\".mrc\", \"_new.mrc\")\n    args = parser.parse_args([out_vol, \"-o\", new_vol, \"--Apix\", Apix])\n    add_psize.main(args)\n\n    # data should be unchanged\n    old_data = ImageSource.from_file(out_vol).images()\n    new_data = ImageSource.from_file(new_vol).images()\n    assert torch.allclose(new_data, old_data)\n"
  },
  {
    "path": "tests/test_backprojection.py",
    "content": "import pytest\nimport os\nimport shutil\nimport argparse\nfrom cryodrgn.commands import backproject_voxel\nfrom cryodrgn.commands_utils import plot_fsc\n\n\n# TODO: test different Apix values, both given and found in the CTF file\nclass TestBackprojection:\n    def get_outdir(\n        self, tmpdir_factory, particles, poses, ctf, indices, datadir, first=None\n    ):\n        dirname = os.path.join(\n            \"Backprojection\",\n            particles.label,\n            poses.label,\n            ctf.label,\n            indices.label,\n            datadir.label,\n            f\"first.{first}\" if first is not None else \"first.all\",\n        )\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n\n        return odir\n\n    @pytest.mark.parametrize(\n        \"particles, poses, ctf, datadir\",\n        [\n            (\"toy.mrcs\", \"toy-poses\", None, None),\n            (\"toy.star\", \"toy-poses\", \"CTF-Test\", None),\n            (\"hand\", \"hand-rot\", None, None),\n            (\"hand\", \"hand-poses\", None, None),\n            (\"tilts.star\", \"tilt-poses\", \"CTF-Tilt\", None),\n            (\"tilts.star\", \"tilt-poses\", \"CTF-Tilt\", \"default-datadir\"),\n        ],\n        indirect=True,\n    )\n    @pytest.mark.parametrize(\n        \"indices, first\",\n        [(None, None), (None, 7), (\"just-5\", None)],\n        indirect=[\"indices\"],\n    )\n    def test_train(\n        self, tmpdir_factory, particles, poses, ctf, indices, datadir, first\n    ):\n        outdir = self.get_outdir(\n            tmpdir_factory, particles, poses, ctf, indices, datadir, first\n        )\n        outpath = os.path.join(outdir, \"backprojection-test\")\n\n        args = [particles.path, \"--poses\", poses.path, \"-o\", outpath]\n        if ctf.path is not None:\n            args += [\"--ctf\", ctf.path]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n        if datadir.path is not None:\n            args += [\"--datadir\", datadir.path]\n        if first is not None:\n            args += [\"--first\", str(first)]\n\n        parser = argparse.ArgumentParser()\n        backproject_voxel.add_args(parser)\n        backproject_voxel.main(parser.parse_args(args))\n\n        assert os.path.exists(os.path.join(outpath, \"backproject.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"half_map_a.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"half_map_b.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"fsc-plot.png\"))\n        assert os.path.exists(os.path.join(outpath, \"fsc-vals.txt\"))\n\n    @pytest.mark.parametrize(\n        \"particles, poses, ctf, datadir\",\n        [(\"toy.mrcs\", \"toy-poses\", \"CTF-Test\", None)],\n        indirect=True,\n    )\n    @pytest.mark.parametrize(\"indices\", [None, \"just-5\"], indirect=True)\n    def test_train_no_halfmaps(\n        self, tmpdir_factory, particles, poses, ctf, indices, datadir\n    ):\n        outdir = self.get_outdir(\n            tmpdir_factory, particles, poses, ctf, indices, datadir\n        )\n        outpath = os.path.join(outdir, \"backprojection-test\")\n\n        args = [particles.path, \"--poses\", poses.path, \"-o\", outpath, \"--no-half-maps\"]\n        if ctf.path is not None:\n            args += [\"--ctf\", ctf.path]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n        if datadir.path is not None:\n            args += [\"--datadir\", datadir.path]\n\n        parser = argparse.ArgumentParser()\n        backproject_voxel.add_args(parser)\n        backproject_voxel.main(parser.parse_args(args))\n\n        assert os.path.exists(os.path.join(outpath, \"backproject.mrc\"))\n        assert not os.path.exists(os.path.join(outpath, \"half_map_a.mrc\"))\n        assert not os.path.exists(os.path.join(outpath, \"half_map_b.mrc\"))\n        assert not os.path.exists(os.path.join(outpath, \"fsc-plot.png\"))\n        assert not os.path.exists(os.path.join(outpath, \"fsc-vals.txt\"))\n\n        shutil.rmtree(outdir)\n\n    @pytest.mark.parametrize(\n        \"particles, poses, ctf, datadir\",\n        [(\"toy.txt\", \"toy-poses\", \"CTF-Test\", None)],\n        indirect=True,\n    )\n    @pytest.mark.parametrize(\"indices\", [None, \"just-5\"], indirect=True)\n    def test_train_no_fscs(\n        self, tmpdir_factory, particles, poses, ctf, indices, datadir\n    ):\n        outdir = self.get_outdir(\n            tmpdir_factory, particles, poses, ctf, indices, datadir\n        )\n        outpath = os.path.join(outdir, \"backprojection-test\")\n\n        args = [particles.path, \"--poses\", poses.path, \"-o\", outpath, \"--no-fsc\"]\n        if ctf.path is not None:\n            args += [\"--ctf\", ctf.path]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n        if datadir.path is not None:\n            args += [\"--datadir\", datadir.path]\n\n        parser = argparse.ArgumentParser()\n        backproject_voxel.add_args(parser)\n        backproject_voxel.main(parser.parse_args(args))\n\n        assert os.path.exists(os.path.join(outpath, \"backproject.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"half_map_a.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"half_map_b.mrc\"))\n        assert not os.path.exists(os.path.join(outpath, \"fsc-plot.png\"))\n        assert not os.path.exists(os.path.join(outpath, \"fsc-vals.txt\"))\n\n        shutil.rmtree(outdir)\n\n    @pytest.mark.parametrize(\n        \"particles, poses, ctf, datadir\",\n        [\n            (\"hand\", \"hand-rot\", None, None),\n            (\"hand\", \"hand-poses\", None, None),\n        ],\n        indirect=True,\n    )\n    @pytest.mark.parametrize(\"indices\", [None], indirect=True)\n    def test_fidelity(self, tmpdir_factory, particles, poses, ctf, indices, datadir):\n        outdir = self.get_outdir(\n            tmpdir_factory, particles, poses, ctf, indices, datadir\n        )\n        outpath = os.path.join(outdir, \"backprojection-test\")\n        with open(os.path.join(outpath, \"fsc-vals.txt\"), \"r\") as f:\n            pixres, *fsc_vals = f.readlines()[-1].strip().split()\n\n        assert round(float(pixres), 3) == 0.484\n        assert float(fsc_vals[0]) > 0.2\n\n    @pytest.mark.parametrize(\n        \"particles, poses, ctf, datadir\",\n        [\n            (\"toy.mrcs\", \"toy-poses\", None, None),\n            (\"toy.star\", \"toy-poses\", \"CTF-Test\", None),\n            (\"hand\", \"hand-rot\", None, None),\n            (\"hand\", \"hand-poses\", None, None),\n            (\"tilts.star\", \"tilt-poses\", \"CTF-Tilt\", None),\n            (\"tilts.star\", \"tilt-poses\", \"CTF-Tilt\", \"default-datadir\"),\n        ],\n        indirect=True,\n    )\n    @pytest.mark.parametrize(\"indices\", [None, \"just-5\"], indirect=True)\n    def test_to_fsc(self, tmpdir_factory, particles, poses, ctf, indices, datadir):\n        \"\"\"Export calculated FSC scores to plotting function.\"\"\"\n        outdir = self.get_outdir(\n            tmpdir_factory, particles, poses, ctf, indices, datadir\n        )\n        outpath = os.path.join(outdir, \"backprojection-test\")\n        args = [\n            os.path.join(outpath, \"fsc-vals.txt\"),\n            \"-o\",\n            os.path.join(outpath, \"fsc-plot2.png\"),\n        ]\n\n        parser = argparse.ArgumentParser()\n        plot_fsc.add_args(parser)\n        plot_fsc.main(parser.parse_args(args))\n        assert os.path.exists(os.path.join(outpath, \"fsc-plot2.png\"))\n\n        shutil.rmtree(outdir)\n\n\nclass TestTiltBackprojection:\n    def get_outdir(\n        self, tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts\n    ):\n        dirname = os.path.join(\n            \"BackprojectionTilt\",\n            particles.label,\n            poses.label,\n            ctf.label,\n            indices.label,\n            datadir.label,\n            f\"ntilts.{ntilts}\",\n        )\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n\n        return odir\n\n    # NOTE: these have to be the same as in `test_to_fsc()` below for proper cleanup!\n    @pytest.mark.parametrize(\n        \"particles, poses, ctf, datadir\",\n        [\n            (\"tilts.star\", \"tilt-poses\", \"CTF-Tilt\", None),\n            (\"tilts.star\", \"tilt-poses\", \"CTF-Tilt\", \"default-datadir\"),\n        ],\n        indirect=True,\n    )\n    @pytest.mark.parametrize(\"indices\", [None, \"just-5\"], indirect=True)\n    @pytest.mark.parametrize(\"ntilts\", [None, 5, 20])\n    def test_train(\n        self, tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts\n    ):\n        outdir = self.get_outdir(\n            tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts\n        )\n        outpath = os.path.join(outdir, \"backprojection-test\")\n        args = [\n            particles.path,\n            \"--poses\",\n            poses.path,\n            \"-o\",\n            outpath,\n            \"--tilt\",\n            \"--dose-per-tilt\",\n            \"2.93\",\n        ]\n        if ctf.path is not None:\n            args += [\"--ctf\", ctf.path]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n        if datadir.path is not None:\n            args += [\"--datadir\", datadir.path]\n        if ntilts is not None:\n            args += [\"--ntilts\", str(ntilts)]\n\n        parser = argparse.ArgumentParser()\n        backproject_voxel.add_args(parser)\n        backproject_voxel.main(parser.parse_args(args))\n\n        assert os.path.exists(os.path.join(outpath, \"backproject.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"half_map_a.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"half_map_b.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"fsc-plot.png\"))\n        assert os.path.exists(os.path.join(outpath, \"fsc-vals.txt\"))\n\n    # NOTE: these have to be the same as in `test_train()` above for proper cleanup!\n    @pytest.mark.parametrize(\n        \"particles, poses, ctf, datadir\",\n        [\n            (\"tilts.star\", \"tilt-poses\", \"CTF-Tilt\", None),\n            (\"tilts.star\", \"tilt-poses\", \"CTF-Tilt\", \"default-datadir\"),\n        ],\n        indirect=True,\n    )\n    @pytest.mark.parametrize(\"indices\", [None, \"just-5\"], indirect=True)\n    @pytest.mark.parametrize(\"ntilts\", [None, 5, 20])\n    def test_to_fsc(\n        self, tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts\n    ):\n        \"\"\"Export calculated FSC scores to plotting function.\"\"\"\n        outdir = self.get_outdir(\n            tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts\n        )\n        outpath = os.path.join(outdir, \"backprojection-test\")\n        args = [\n            os.path.join(outpath, \"fsc-vals.txt\"),\n            \"-o\",\n            os.path.join(outpath, \"fsc-plot2.png\"),\n        ]\n\n        parser = argparse.ArgumentParser()\n        plot_fsc.add_args(parser)\n        plot_fsc.main(parser.parse_args(args))\n        assert os.path.exists(os.path.join(outpath, \"fsc-plot2.png\"))\n\n        shutil.rmtree(outdir)\n"
  },
  {
    "path": "tests/test_clean.py",
    "content": "\"\"\"Unit tests of the cryodrgn clean command.\"\"\"\n\nimport pytest\nimport os\nfrom cryodrgn.utils import run_command\n\n\n@pytest.mark.parametrize(\"train_dir\", [{\"train_cmd\": \"train_nn\"}], indirect=True)\n@pytest.mark.parametrize(\"every_n\", [1, 2, 3, 5])\ndef test_clean_here(trained_dir, every_n: int) -> None:\n    \"\"\"Test that we can clean the output of the current directory.\"\"\"\n\n    os.chdir(trained_dir.out_lbl)\n    out, err = run_command(f\"cryodrgn_utils clean -n {every_n} -d\")\n    os.chdir(\"..\")\n    assert out == f\"\\tWould remove {2 * (10 - 10 // every_n)} files!\\n\"\n    assert err == \"\"\n    assert trained_dir.all_files_present\n\n    os.chdir(trained_dir.out_lbl)\n    out, err = run_command(f\"cryodrgn_utils clean -n {every_n}\")\n    os.chdir(\"..\")\n\n    assert out == f\"\\tRemoved {2 * (10 - 10 // every_n)} files!\\n\"\n    assert err == \"\"\n\n    assert not trained_dir.epoch_cleaned(None)\n    for epoch in range(1, 11):\n        assert trained_dir.epoch_cleaned(epoch) == (epoch % every_n != 0)\n\n\n@pytest.mark.parametrize(\n    \"train_dir\", [{\"train_cmd\": \"train_nn\"}, {\"train_cmd\": \"train_vae\"}], indirect=True\n)\n@pytest.mark.parametrize(\"every_n\", [1, 2, 5])\ndef test_clean_one(trained_dir, every_n: int) -> None:\n    \"\"\"Test that we can clean the output of one directory.\"\"\"\n\n    out, err = run_command(\n        f\"cryodrgn_utils clean {os.path.relpath(trained_dir.out_lbl)} -n {every_n} -d\"\n    )\n\n    rmv_count = 2 * (trained_dir.epochs - (trained_dir.epochs // every_n))\n    assert out == f\"\\tWould remove {rmv_count} files!\\n\"\n    assert err == \"\"\n    assert trained_dir.all_files_present\n\n    out, err = run_command(\n        f\"cryodrgn_utils clean {os.path.relpath(trained_dir.out_lbl)} -n {every_n}\"\n    )\n    assert out == f\"\\tRemoved {rmv_count} files!\\n\"\n    assert err == \"\"\n\n    assert not trained_dir.epoch_cleaned(None)\n    for epoch in range(trained_dir.epochs):\n        assert trained_dir.epoch_cleaned(epoch) == (epoch % every_n != 0)\n\n\n@pytest.mark.parametrize(\n    \"train_dirs\",\n    [\n        (\n            {\"dataset\": \"hand\", \"train_cmd\": \"train_vae\", \"epochs\": 4},\n            {\"dataset\": \"toy\", \"train_cmd\": \"train_nn\", \"epochs\": 11},\n        )\n    ],\n    indirect=True,\n)\n@pytest.mark.parametrize(\"every_n\", [2, 3])\ndef test_clean_two(trained_dirs, every_n: int) -> None:\n    \"\"\"Test that we can clean the output of two directories.\"\"\"\n\n    dir_str = \" \".join(\n        [os.path.relpath(trained_dir.out_lbl) for trained_dir in trained_dirs]\n    )\n    out, err = run_command(f\"cryodrgn_utils clean {dir_str} -n {every_n} -d\")\n\n    rmv_counts = [\n        2 * (trained_dir.epochs - (trained_dir.epochs // every_n))\n        for trained_dir in trained_dirs\n    ]\n\n    assert out == (\n        f\"\\tWould remove {rmv_counts[0]} files!\\n\"\n        f\"\\tWould remove {rmv_counts[1]} files!\\n\"\n    )\n    assert err == \"\"\n    for trained_dir in trained_dirs:\n        assert trained_dir.all_files_present\n\n    out, err = run_command(f\"cryodrgn_utils clean {dir_str} -n {every_n}\")\n    assert out == (\n        f\"\\tRemoved {rmv_counts[0]} files!\\n\" f\"\\tRemoved {rmv_counts[1]} files!\\n\"\n    )\n    assert err == \"\"\n\n    for trained_dir in trained_dirs:\n        assert not trained_dir.epoch_cleaned(None)\n        for epoch in range(1, trained_dir.epochs + 1):\n            assert trained_dir.epoch_cleaned(epoch) == (epoch % every_n != 0)\n"
  },
  {
    "path": "tests/test_dashboard_core.py",
    "content": "\"\"\"Core dashboard tests (logic + primary API integration).\n\nSplit from ``tests/test_dashboard.py`` to keep module size manageable.\n\"\"\"\n\nfrom __future__ import annotations\n\nimport argparse\nimport base64\nimport io\nimport os\nimport pickle\n\nimport numpy as np\nimport pandas as pd\nimport pytest\n\nfrom cryodrgn.dashboard import app as dash_app\nfrom cryodrgn.dashboard.app import (\n    _trajectory_eligibility_error,\n    _TRAJECTORY_INELIGIBLE_MSG,\n)\nfrom cryodrgn.dashboard.data import DashboardExperiment, list_z_epochs\nfrom cryodrgn.dashboard.explorer_volumes import (\n    _chimerax_render_cmds,\n    explorer_volumes_eligible,\n)\nfrom cryodrgn.dashboard.plots import pair_grid_png\nfrom cryodrgn.dashboard.preload import (\n    _preload_cache_time_estimate_bounds,\n    _stratified_xy_row_indices,\n    encode_particle_batch,\n    format_preload_cache_time_hint,\n    load_plot_df_rows_from_plot_inds_file,\n    montage_bytes,\n    particle_thumbnail_b64_from_row,\n    sample_plot_df_rows_for_preload,\n)\nfrom cryodrgn.dashboard.trajectory import (\n    _compute_direct_anchor_trajectory,\n    _dijkstra_path_from_neighbors,\n    _graph_neighbor_arrays,\n    _round_direct_mode_traj_xy,\n    _trajectory_xy_ok_for_direct,\n    _TRAJ_GRAPH_NEIGHBOR_CACHE,\n    compute_trajectory_latent_path,\n    default_trajectory_endpoints_xy,\n    direct_anchor_particle_indices_payload,\n    has_pc_columns,\n    has_umap_columns,\n    parse_anchor_indices_txt,\n    parse_int_from_dict as _parse_int_from_dict,\n    parse_traj_interpolation_value as _parse_traj_interpolation_value,\n    parse_traj_neighbor_value as _parse_traj_neighbor_value,\n    parse_traj_points_value as _parse_traj_points_value,\n    parse_trajectory_request_body,\n    plot_df_rows_for_dataset_indices,\n    random_dataset_indices,\n    trajectory_anchor_mode_params,\n    trajectory_anchor_payload_from_indices,\n    trajectory_default_xy_cols,\n    trajectory_plot_axis_columns,\n    validate_trajectory_plot_axes,\n    z_traj_to_savetxt_str,\n)\n\nANALYZE_EPOCH = 2\n\n\ndef _traj_flask_200_or_ineligible(r, experiment: DashboardExperiment) -> bool:\n    \"\"\"If ``explorer_volumes_eligible`` is true, require HTTP 200; else require 400 + standard error.\"\"\"\n    if explorer_volumes_eligible(experiment):\n        assert (\n            r.status_code == 200\n        ), f\"{r.status_code}: {r.get_data(as_text=True)[:500]!r}\"\n        return True\n    assert r.status_code == 400\n    err = (r.get_json() or {}).get(\"error\")\n    assert err == _TRAJECTORY_INELIGIBLE_MSG, err\n    return False\n\n\nclass TestParseIntFromDict:\n    \"\"\"Cover the new ``_parse_int_from_dict`` helper + its three wrappers.\"\"\"\n\n    @pytest.mark.parametrize(\n        \"raw,expected\",\n        [(5, 5), (\"7\", 7), (3.7, 3), (-100, 0), (999, 20), (None, 4)],\n    )\n    def test_coerce_and_clamp(self, raw: object, expected: int) -> None:\n        got = _parse_int_from_dict(\n            {\"n\": raw} if raw is not None else {}, \"n\", default=4, lo=0, hi=20\n        )\n        assert got == expected\n\n    @pytest.mark.parametrize(\"bad\", [\"abc\", [1, 2], {\"x\": 1}])\n    def test_non_numeric_falls_back_to_default(self, bad: object) -> None:\n        assert _parse_int_from_dict({\"n\": bad}, \"n\", default=7, lo=0, hi=20) == 7\n\n    def test_missing_key_returns_default(self) -> None:\n        assert _parse_int_from_dict({}, \"missing\", default=9, lo=0, hi=20) == 9\n\n    def test_bad_value_returns_default_unclamped(self) -> None:\n        # When ``int(...)`` raises, the default is returned *without* clamping,\n        # matching the pre-refactor fallback behaviour.\n        assert _parse_int_from_dict({\"k\": \"oops\"}, \"k\", default=-5, lo=0, hi=10) == -5\n\n    def test_traj_points_wrapper_clamps(self) -> None:\n        assert _parse_traj_points_value({\"n_points\": 1}) == 2  # lo=2\n        assert _parse_traj_points_value({\"n_points\": 99}) == 20  # hi=20\n        assert _parse_traj_points_value({}) == 4  # default\n\n    def test_traj_interpolation_wrapper_allows_zero(self) -> None:\n        # Interpolation range is [0, 20] (unlike anchor count which starts at 2).\n        assert _parse_traj_interpolation_value({\"n_points\": 0}) == 0\n        assert _parse_traj_interpolation_value({\"n_points\": -1}) == 0\n        assert _parse_traj_interpolation_value({\"n_points\": 50}) == 20\n\n    def test_traj_neighbor_wrapper_bounds(self) -> None:\n        assert _parse_traj_neighbor_value({\"k\": 1}, \"k\", default=10) == 2\n        assert _parse_traj_neighbor_value({\"k\": 9999}, \"k\", default=10) == 200\n        assert _parse_traj_neighbor_value({}, \"k\", default=15) == 15\n\n\nclass TestTrajectoryEligibilityError:\n    \"\"\"Ensure the deduplicated trajectory guard returns the right response.\"\"\"\n\n    def test_eligible_returns_none(self, monkeypatch: pytest.MonkeyPatch) -> None:\n        app = dash_app.create_app(workdir=None)\n        monkeypatch.setattr(\n            \"cryodrgn.dashboard.app.explorer_volumes_eligible\", lambda _e: True\n        )\n        with app.test_request_context():\n            assert _trajectory_eligibility_error(object()) is None  # type: ignore[arg-type]\n\n    def test_ineligible_returns_400_json(self, monkeypatch: pytest.MonkeyPatch) -> None:\n        app = dash_app.create_app(workdir=None)\n        monkeypatch.setattr(\n            \"cryodrgn.dashboard.app.explorer_volumes_eligible\", lambda _e: False\n        )\n        with app.test_request_context():\n            resp, status = _trajectory_eligibility_error(object())  # type: ignore[arg-type,misc]\n        assert status == 400\n        assert \"error\" in resp.get_json()\n\n\nclass TestChimeraxRenderCmds:\n    \"\"\"Pure-function sanity checks for the extracted ChimeraX helper.\"\"\"\n\n    def test_static_view_has_no_turn(self) -> None:\n        cmds = _chimerax_render_cmds(\n            \"/tmp/x.mrc\", \"/tmp/x.png\", 100, vol_name=\"vol000\", turn_y=None\n        )\n        assert not any(c.startswith(\"turn \") for c in cmds)\n        assert cmds[0].startswith(\"open \")\n        assert cmds[-1] == \"exit\"\n        assert any(\"save \" in c for c in cmds)\n\n    def test_rotated_view_injects_turn(self) -> None:\n        cmds = _chimerax_render_cmds(\n            \"/tmp/x.mrc\", \"/tmp/x.png\", 100, vol_name=\"vol000\", turn_y=45.0\n        )\n        assert any(\"turn y 45.0\" in c for c in cmds)\n\n    def test_paths_with_spaces_are_quoted(self) -> None:\n        cmds = _chimerax_render_cmds(\n            \"/with space/x.mrc\",\n            \"/out dir/y.png\",\n            100,\n            vol_name=\"vol000\",\n            turn_y=None,\n        )\n        # shlex.quote wraps paths with spaces in single quotes.\n        assert any(\"'/with space/x.mrc'\" in c for c in cmds)\n        assert any(\"'/out dir/y.png'\" in c for c in cmds)\n\n\n# ---------------------------------------------------------------------------\n# Integration tests against a real (tiny) experiment\n# ---------------------------------------------------------------------------\n\n\nclass TestDashboardExperiment:\n    \"\"\"Smoke-test ``load_experiment`` + basic shape invariants.\"\"\"\n\n    def test_list_z_epochs(self, dashboard_workdir: str) -> None:\n        assert list_z_epochs(dashboard_workdir) == [ANALYZE_EPOCH]\n\n    def test_load_experiment_shapes(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        e = dashboard_experiment\n        assert e.epoch == ANALYZE_EPOCH\n        assert e.z.shape == (100, 4)\n        assert len(e.plot_df) == 100\n        # A handful of columns every dashboard view expects to be present.\n        for col in (\"UMAP1\", \"UMAP2\", \"PC1\", \"z0\", \"znorm\", \"labels\"):\n            assert col in e.plot_df.columns, col\n\n\nclass TestDashboardPages:\n    \"\"\"Every top-level Flask view should render without error.\"\"\"\n\n    @pytest.mark.parametrize(\n        \"path\",\n        [\n            \"/\",\n            \"/explorer\",\n            \"/pairplot\",\n            \"/latent-3d\",\n            \"/trajectory\",\n            \"/command-builder\",\n        ],\n    )\n    def test_page_renders(self, flask_client, path: str) -> None:\n        r = flask_client.get(path)\n        assert r.status_code == 200, f\"{path} returned {r.status_code}\"\n        assert r.data, f\"{path} returned empty body\"\n\n\nclass TestDashboardScatterApis:\n    \"\"\"Scatter / 3-D scatter / preview endpoints return JSON or PNG payloads.\"\"\"\n\n    def test_api_scatter_json(self, flask_client) -> None:\n        r = flask_client.get(\"/api/scatter?x=UMAP1&y=UMAP2&color=labels&filter_ui=1\")\n        assert r.status_code == 200\n        js = r.get_json()\n        assert \"data\" in js  # Plotly figure\n        assert js[\"data\"]\n\n    def test_api_scatter_no_color(self, flask_client) -> None:\n        r = flask_client.get(\"/api/scatter?x=UMAP1&y=UMAP2&color=none&marker_size=3\")\n        assert r.status_code == 200\n\n    def test_api_scatter3d_z(self, flask_client) -> None:\n        r = flask_client.get(\"/api/scatter3d_z?x=z0&y=z1&z=z2&color=znorm\")\n        assert r.status_code == 200\n        assert r.get_json()[\"data\"]\n\n    def test_api_latent3d_preview_png(self, flask_client) -> None:\n        r = flask_client.get(\"/api/latent3d_preview.png?x=z0&y=z1&z=z2&color=znorm\")\n        assert r.status_code == 200\n        # PNG magic bytes.\n        assert r.data[:8] == b\"\\x89PNG\\r\\n\\x1a\\n\"\n\n    def test_api_preview_montage(self, flask_client) -> None:\n        r = flask_client.get(\"/api/preview_montage?rows=0,1,2,3\")\n        assert r.status_code == 200\n        assert r.data[:8] == b\"\\x89PNG\\r\\n\\x1a\\n\"\n\n\nclass TestDashboardPairPlot:\n    \"\"\"``pair_grid_png`` rendering via both the Flask route and direct import.\"\"\"\n\n    @pytest.mark.parametrize(\n        \"color_col,diagonal_emb,upper_style\",\n        [\n            (\"labels\", \"umap\", \"scatter\"),\n            (\"znorm\", \"pc\", \"hex\"),\n            (\"UMAP1\", \"pc\", \"scatter\"),\n        ],\n    )\n    def test_api_pairplot(\n        self,\n        flask_client,\n        color_col: str,\n        diagonal_emb: str,\n        upper_style: str,\n    ) -> None:\n        r = flask_client.post(\n            \"/api/pairplot\",\n            json={\n                \"color_col\": color_col,\n                \"diagonal_emb\": diagonal_emb,\n                \"upper_style\": upper_style,\n            },\n        )\n        assert r.status_code == 200, r.get_json()\n        js = r.get_json()\n        # The route returns the PNG as base64 alongside per-cell geometry.\n        assert js.get(\"png_b64\"), \"pairplot response missing png_b64\"\n        assert js.get(\"cells\"), \"pairplot response missing cells\"\n        assert len(js[\"cells\"]) == 16  # zdim=4 -> 4x4 grid\n\n    def test_pair_grid_png_is_deterministic(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        \"\"\"Same inputs should give byte-identical PNG output.\"\"\"\n        png_a, cells_a = pair_grid_png(\n            dashboard_experiment,\n            lower_color_col=\"labels\",\n            diagonal_emb=\"umap\",\n            upper_style=\"scatter\",\n        )\n        png_b, cells_b = pair_grid_png(\n            dashboard_experiment,\n            lower_color_col=\"labels\",\n            diagonal_emb=\"umap\",\n            upper_style=\"scatter\",\n        )\n        assert png_a == png_b, \"pair_grid_png is non-deterministic\"\n        assert cells_a == cells_b\n        # zdim == 4 -> 4x4 cells.\n        assert len(cells_a) == dashboard_experiment.z.shape[1] ** 2\n\n\nclass TestDashboardTrajectoryCoords:\n    \"\"\"Flask tests for trajectory JSON APIs (gated by ``explorer_volumes_eligible`` in the app).\"\"\"\n\n    def test_direct_interpolation(\n        self, flask_client, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        r = flask_client.post(\n            \"/api/trajectory_coords\",\n            json={\n                \"mode\": \"direct\",\n                \"x\": \"z0\",\n                \"y\": \"z1\",\n                \"start\": [0.0, 0.0],\n                \"end\": [1.0, 1.0],\n                \"n_points\": 3,\n            },\n        )\n        if not _traj_flask_200_or_ineligible(r, dashboard_experiment):\n            return\n        js = r.get_json()\n        # 3 interpolation pts + 2 endpoints = 5 (matches live-server observation).\n        assert len(js[\"z_traj\"]) >= 2\n        assert all(len(z) == 4 for z in js[\"z_traj\"])\n        assert js[\"mode\"] == \"direct\"\n\n    def test_nearest_mode(\n        self, flask_client, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        r = flask_client.post(\n            \"/api/trajectory_coords\",\n            json={\n                \"mode\": \"nearest\",\n                \"x\": \"UMAP1\",\n                \"y\": \"UMAP2\",\n                \"start\": [0.0, 0.0],\n                \"end\": [1.0, 1.0],\n                \"n_points\": 3,\n            },\n        )\n        if not _traj_flask_200_or_ineligible(r, dashboard_experiment):\n            return\n        assert r.get_json()[\"mode\"] == \"nearest\"\n\n    def test_anchor_driven_trajectory(\n        self, flask_client, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        r = flask_client.post(\n            \"/api/trajectory_coords\",\n            json={\n                \"anchor_indices\": [0, 5, 10],\n                \"mode\": \"direct\",\n                \"x\": \"z0\",\n                \"y\": \"z1\",\n                \"n_points\": 3,\n            },\n        )\n        if not _traj_flask_200_or_ineligible(r, dashboard_experiment):\n            return\n        js = r.get_json()\n        assert js.get(\"traj_particle_indices\"), \"missing anchor particle indices\"\n\n    def test_kmeans_centers(\n        self, flask_client, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        r = flask_client.post(\n            \"/api/trajectory_kmeans_centers\",\n            json={\"x\": \"z0\", \"y\": \"z1\", \"mode\": \"direct\", \"n_points\": 2},\n        )\n        if not _traj_flask_200_or_ineligible(r, dashboard_experiment):\n            return\n\n    def test_random_indices(\n        self, flask_client, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        r = flask_client.post(\n            \"/api/trajectory_random_indices\",\n            json={\"x\": \"z0\", \"y\": \"z1\", \"mode\": \"direct\", \"n_points\": 2},\n        )\n        if not _traj_flask_200_or_ineligible(r, dashboard_experiment):\n            return\n\n    def test_default_endpoints(\n        self, flask_client, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        r = flask_client.get(\"/api/default_trajectory_endpoints?x=z0&y=z1\")\n        if not _traj_flask_200_or_ineligible(r, dashboard_experiment):\n            return\n\n\nclass TestDashboardZPkl:\n    \"\"\"Shape checks against the raw training artefacts the dashboard consumes.\"\"\"\n\n    def test_z_pkl_matches_experiment(\n        self,\n        dashboard_workdir: str,\n        dashboard_experiment: DashboardExperiment,\n    ) -> None:\n        with open(\n            os.path.join(dashboard_workdir, f\"z.{ANALYZE_EPOCH}.pkl\"), \"rb\"\n        ) as fh:\n            z = pickle.load(fh)\n        assert z.shape == dashboard_experiment.z.shape\n        np.testing.assert_allclose(z, dashboard_experiment.z, rtol=1e-5)\n\n\n# ---------------------------------------------------------------------------\n# trajectory.py: anchor-text parsing, rounding, formatting helpers\n# ---------------------------------------------------------------------------\n\n\nclass TestParseAnchorIndicesTxt:\n    \"\"\"Whitespace-delimited anchor-index parsing with user-supplied text.\"\"\"\n\n    def test_parses_whitespace(self) -> None:\n        assert parse_anchor_indices_txt(b\"0 5 10\\n\") == [0, 5, 10]\n\n    def test_parses_commas_and_semicolons(self) -> None:\n        assert parse_anchor_indices_txt(b\"0,5;10\\t12\") == [0, 5, 10, 12]\n\n    def test_strips_surrounding_whitespace_and_newlines(self) -> None:\n        assert parse_anchor_indices_txt(b\"\\n  1  2\\r\\n3\\n\") == [1, 2, 3]\n\n    def test_allows_negative_and_zero(self) -> None:\n        # Range validation happens at the caller (compute_*); parser only\n        # checks that each token is an int literal.\n        assert parse_anchor_indices_txt(b\"-1 0 1\") == [-1, 0, 1]\n\n    def test_rejects_single_index(self) -> None:\n        with pytest.raises(ValueError, match=\"at least two\"):\n            parse_anchor_indices_txt(b\"42\")\n\n    def test_rejects_empty(self) -> None:\n        with pytest.raises(ValueError, match=\"at least two\"):\n            parse_anchor_indices_txt(b\"   \\n  \")\n\n    def test_rejects_non_integer_tokens(self) -> None:\n        with pytest.raises(ValueError, match=\"Invalid anchor index token\"):\n            parse_anchor_indices_txt(b\"0 5 foo\")\n\n    def test_rejects_floats(self) -> None:\n        with pytest.raises(ValueError, match=\"Invalid anchor index token\"):\n            parse_anchor_indices_txt(b\"0 5 3.14\")\n\n    def test_rejects_non_utf8(self) -> None:\n        with pytest.raises(ValueError, match=\"UTF-8\"):\n            parse_anchor_indices_txt(b\"\\xff\\xfe\\xfd\")\n\n\nclass TestZTrajSavetxtRoundTrip:\n    def test_roundtrip_through_numpy(self) -> None:\n        z = np.arange(12, dtype=np.float64).reshape(4, 3)\n        text = z_traj_to_savetxt_str(z)\n        loaded = np.loadtxt(io.StringIO(text))\n        np.testing.assert_allclose(loaded, z)\n\n\nclass TestRoundDirectModeTrajXY:\n    def test_small_range_rounds_to_three_decimals(self) -> None:\n        arr = np.array([[0.123456, 0.987654], [0.111111, 0.999999]])\n        rounded = _round_direct_mode_traj_xy(arr)\n        np.testing.assert_allclose(rounded, [[0.123, 0.988], [0.111, 1.000]])\n\n    def test_large_range_rounds_to_two_decimals(self) -> None:\n        arr = np.array([[123.456789, 0.1234567], [5.5555, 200.98765]])\n        rounded = _round_direct_mode_traj_xy(arr)\n        assert rounded[0, 0] == pytest.approx(123.46)\n        # second column here has max |val| = 200.98 >= 100 -> 2 decimals.\n        assert rounded[1, 1] == pytest.approx(200.99)\n\n    def test_nan_entries_preserved(self) -> None:\n        arr = np.array([[np.nan, 1.234], [2.345, np.nan]])\n        rounded = _round_direct_mode_traj_xy(arr)\n        assert np.isnan(rounded[0, 0])\n        assert np.isnan(rounded[1, 1])\n        assert rounded[1, 0] == pytest.approx(2.345)\n\n\nclass TestTrajectoryXYOkForDirect:\n    @pytest.mark.parametrize(\n        \"x,y,expected\",\n        [\n            (\"z0\", \"z1\", True),\n            (\"PC1\", \"PC2\", True),\n            (\"z0\", \"PC1\", True),\n            (\"UMAP1\", \"z0\", False),\n            (\"UMAP1\", \"UMAP2\", False),\n            (\"labels\", \"z0\", False),\n        ],\n    )\n    def test_allowed_combinations(self, x: str, y: str, expected: bool) -> None:\n        assert _trajectory_xy_ok_for_direct(x, y) is expected\n\n\nclass TestTrajectoryDefaultXYCols:\n    def test_prefers_pc_when_zdim_greater_than_2(self) -> None:\n        cols = [\"z0\", \"z1\", \"z2\", \"PC1\", \"PC2\", \"UMAP1\", \"UMAP2\"]\n        assert trajectory_default_xy_cols(cols, zdim=3) == (\"PC1\", \"PC2\")\n\n    def test_falls_back_to_umap_when_no_pc(self) -> None:\n        cols = [\"z0\", \"z1\", \"UMAP1\", \"UMAP2\"]\n        assert trajectory_default_xy_cols(cols, zdim=2) == (\"UMAP1\", \"UMAP2\")\n\n    def test_falls_back_to_first_two_when_no_embedding(self) -> None:\n        cols = [\"z0\", \"z1\"]\n        assert trajectory_default_xy_cols(cols, zdim=2) == (\"z0\", \"z1\")\n\n\nclass TestTrajectoryPlotAxisColumns:\n    def test_includes_all_z_pc_umap(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        cols = trajectory_plot_axis_columns(dashboard_experiment)\n        zdim = int(dashboard_experiment.z.shape[1])\n        assert [f\"z{i}\" for i in range(zdim)] == cols[:zdim]\n        # zdim=4 > 2 so PC columns are included; UMAP has 2 axes.\n        assert \"PC1\" in cols and \"PC4\" in cols\n        assert \"UMAP1\" in cols and \"UMAP2\" in cols\n        assert \"labels\" not in cols\n\n    def test_validate_raises_for_disallowed_pair(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        with pytest.raises(ValueError, match=\"not available\"):\n            validate_trajectory_plot_axes(dashboard_experiment, \"z0\", \"labels\")\n\n    def test_validate_accepts_allowed_pair(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        validate_trajectory_plot_axes(dashboard_experiment, \"z0\", \"z1\")\n        validate_trajectory_plot_axes(dashboard_experiment, \"PC1\", \"PC2\")\n\n\nclass TestHasEmbeddingColumns:\n    def test_has_umap_and_pc_on_real_experiment(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        assert has_umap_columns(dashboard_experiment)\n        assert has_pc_columns(dashboard_experiment)\n\n\nclass TestDijkstraFromNeighbors:\n    \"\"\"Shortest-path algorithm on hand-constructed sparse neighbour graphs.\"\"\"\n\n    @staticmethod\n    def _line_graph() -> tuple[np.ndarray, np.ndarray]:\n        # 0 - 1 - 2 - 3 each edge weight 1; pad inactive neighbour slot with -1.\n        neighbors = np.array([[1, -1], [0, 2], [1, 3], [2, -1]], dtype=np.int64)\n        inf = np.inf\n        dists = np.array(\n            [[1.0, inf], [1.0, 1.0], [1.0, 1.0], [1.0, inf]], dtype=np.float64\n        )\n        return neighbors, dists\n\n    def test_same_node_returns_singleton(self) -> None:\n        nb, d = self._line_graph()\n        assert _dijkstra_path_from_neighbors(nb, d, 2, 2) == [2]\n\n    def test_path_across_line(self) -> None:\n        nb, d = self._line_graph()\n        assert _dijkstra_path_from_neighbors(nb, d, 0, 3) == [0, 1, 2, 3]\n        assert _dijkstra_path_from_neighbors(nb, d, 3, 0) == [3, 2, 1, 0]\n\n    def test_disconnected_returns_none(self) -> None:\n        neighbors = np.array([[1, -1], [0, -1], [3, -1], [2, -1]], dtype=np.int64)\n        inf = np.inf\n        dists = np.array(\n            [[1.0, inf], [1.0, inf], [1.0, inf], [1.0, inf]], dtype=np.float64\n        )\n        assert _dijkstra_path_from_neighbors(neighbors, dists, 0, 3) is None\n\n    def test_prefers_shorter_edge(self) -> None:\n        # Triangle: 0-1-2 via 1 (weight 2+2=4) vs 0-2 directly (weight 1).\n        neighbors = np.array([[1, 2], [0, 2], [0, 1]], dtype=np.int64)\n        dists = np.array([[2.0, 1.0], [2.0, 2.0], [1.0, 2.0]], dtype=np.float64)\n        assert _dijkstra_path_from_neighbors(neighbors, dists, 0, 2) == [0, 2]\n\n\nclass TestGraphNeighborArrays:\n    def test_shapes_and_cache(self, dashboard_experiment: DashboardExperiment) -> None:\n        _TRAJ_GRAPH_NEIGHBOR_CACHE.clear()\n        nb, d = _graph_neighbor_arrays(\n            dashboard_experiment, max_neighbors=5, avg_neighbors=5\n        )\n        n = dashboard_experiment.z.shape[0]\n        assert nb.shape[0] == n\n        assert d.shape == nb.shape\n        assert nb.shape[1] == 5  # k neighbours (self dropped)\n        # Cached on second call: same object identity.\n        nb2, d2 = _graph_neighbor_arrays(\n            dashboard_experiment, max_neighbors=5, avg_neighbors=5\n        )\n        assert nb2 is nb and d2 is d\n\n\nclass TestComputeDirectAnchorTrajectory:\n    def test_endpoints_and_interpolation_count(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        anchors = [0, 10, 20]\n        interp = 3\n        z_traj, traj_rows, traj_xy = _compute_direct_anchor_trajectory(\n            dashboard_experiment, anchors, \"z0\", \"z1\", interp\n        )\n        assert traj_rows is None\n        # (len(anchors) - 1) * (interp + 1) + 1 = 2 * 4 + 1 = 9 rows.\n        assert z_traj.shape[0] == 9\n        assert traj_xy.shape == (9, 2)\n        # Endpoints match the anchor latents exactly.\n        np.testing.assert_allclose(z_traj[0], dashboard_experiment.z[0])\n        np.testing.assert_allclose(z_traj[-1], dashboard_experiment.z[20])\n\n    def test_requires_two_anchors(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        with pytest.raises(ValueError, match=\"at least two\"):\n            _compute_direct_anchor_trajectory(dashboard_experiment, [5], \"z0\", \"z1\", 3)\n\n    def test_out_of_range_raises(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        with pytest.raises(ValueError, match=\"out of range\"):\n            _compute_direct_anchor_trajectory(\n                dashboard_experiment, [0, 9999], \"z0\", \"z1\", 2\n            )\n\n\nclass TestParseTrajectoryRequestBody:\n    def test_anchor_direct_happy_path(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        p = parse_trajectory_request_body(\n            dashboard_experiment,\n            {\n                \"anchor_indices\": [0, 5, 10],\n                \"mode\": \"direct\",\n                \"x\": \"z0\",\n                \"y\": \"z1\",\n                \"n_points\": 3,\n            },\n        )\n        assert p[\"use_anchors\"] is True\n        assert p[\"anchor_indices\"] == [0, 5, 10]\n        assert p[\"mode\"] == \"direct\"\n        assert p[\"n_points\"] == 3\n\n    def test_anchor_graph_happy_path(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        p = parse_trajectory_request_body(\n            dashboard_experiment,\n            {\n                \"anchor_indices\": [0, 10, 20],\n                \"mode\": \"graph\",\n                \"x\": \"z0\",\n                \"y\": \"z1\",\n                \"n_points\": 2,\n            },\n        )\n        assert p[\"mode\"] == \"graph\"\n        assert p[\"max_neighbors\"] >= 2\n        assert p[\"avg_neighbors\"] >= 2\n\n    def test_anchor_bad_mode_rejected(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        with pytest.raises(ValueError, match='\"direct\" or \"graph\"'):\n            parse_trajectory_request_body(\n                dashboard_experiment,\n                {\n                    \"anchor_indices\": [0, 5],\n                    \"mode\": \"spline\",\n                    \"x\": \"z0\",\n                    \"y\": \"z1\",\n                },\n            )\n\n    def test_anchor_indices_not_int_rejected(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        with pytest.raises(ValueError, match=\"list of integers\"):\n            parse_trajectory_request_body(\n                dashboard_experiment,\n                {\"anchor_indices\": [0, \"bogus\"], \"x\": \"z0\", \"y\": \"z1\"},\n            )\n\n    def test_direct_requires_z_or_pc_axes(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        with pytest.raises(ValueError, match=\"principal-component or z latent\"):\n            parse_trajectory_request_body(\n                dashboard_experiment,\n                {\n                    \"mode\": \"direct\",\n                    \"x\": \"UMAP1\",\n                    \"y\": \"UMAP2\",\n                    \"start\": [0.0, 0.0],\n                    \"end\": [1.0, 1.0],\n                    \"n_points\": 3,\n                },\n            )\n\n    def test_bad_mode_for_non_anchor_rejected(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        with pytest.raises(ValueError, match='\"direct\" or \"nearest\"'):\n            parse_trajectory_request_body(\n                dashboard_experiment,\n                {\n                    \"mode\": \"spline\",\n                    \"x\": \"z0\",\n                    \"y\": \"z1\",\n                    \"start\": [0.0, 0.0],\n                    \"end\": [1.0, 1.0],\n                },\n            )\n\n    def test_bad_start_end_rejected(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        with pytest.raises(ValueError, match=\"start and end\"):\n            parse_trajectory_request_body(\n                dashboard_experiment,\n                {\"mode\": \"direct\", \"x\": \"z0\", \"y\": \"z1\", \"start\": [0.0]},\n            )\n\n    def test_non_numeric_endpoints_rejected(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        with pytest.raises(ValueError, match=\"numeric\"):\n            parse_trajectory_request_body(\n                dashboard_experiment,\n                {\n                    \"mode\": \"direct\",\n                    \"x\": \"z0\",\n                    \"y\": \"z1\",\n                    \"start\": [\"a\", \"b\"],\n                    \"end\": [1.0, 1.0],\n                },\n            )\n\n    def test_traj_xy_custom_overrides_start_end(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        pts = [[0.0, 0.0], [0.5, 0.5], [1.0, 1.0]]\n        p = parse_trajectory_request_body(\n            dashboard_experiment,\n            {\"mode\": \"nearest\", \"x\": \"z0\", \"y\": \"z1\", \"traj_xy\": pts},\n        )\n        assert p[\"traj_xy_custom\"] == pts\n\n\nclass TestComputeTrajectoryLatentPath:\n    def test_nearest_rows_land_on_real_particles(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        p = parse_trajectory_request_body(\n            dashboard_experiment,\n            {\n                \"mode\": \"nearest\",\n                \"x\": \"UMAP1\",\n                \"y\": \"UMAP2\",\n                \"start\": [0.0, 0.0],\n                \"end\": [1.0, 1.0],\n                \"n_points\": 4,\n            },\n        )\n        z, rows, xy = compute_trajectory_latent_path(dashboard_experiment, p)\n        assert z.shape == (4, dashboard_experiment.z.shape[1])\n        assert rows is not None and len(rows) == 4\n        for i, r in enumerate(rows):\n            np.testing.assert_allclose(z[i], dashboard_experiment.z[r])\n\n    def test_direct_endpoints_equal_data_points(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        p = parse_trajectory_request_body(\n            dashboard_experiment,\n            {\n                \"mode\": \"direct\",\n                \"x\": \"z0\",\n                \"y\": \"z1\",\n                \"start\": [0.0, 0.0],\n                \"end\": [1.0, 1.0],\n                \"n_points\": 5,\n            },\n        )\n        z, rows, xy = compute_trajectory_latent_path(dashboard_experiment, p)\n        assert rows is None\n        assert z.shape == (5, dashboard_experiment.z.shape[1])\n        # First and last in xy match interpolation endpoints (rounded).\n        assert xy.shape == (5, 2)\n\n\nclass TestRandomDatasetIndices:\n    def test_returns_distinct_indices_in_range(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        out = random_dataset_indices(dashboard_experiment, k=7)\n        assert len(out) == 7\n        assert len(set(out)) == 7\n        n = int(dashboard_experiment.z.shape[0])\n        assert all(0 <= i < n for i in out)\n\n    def test_clips_to_available(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        n = int(dashboard_experiment.z.shape[0])\n        out = random_dataset_indices(dashboard_experiment, k=n + 100)\n        assert len(out) == n\n\n\nclass TestDefaultTrajectoryEndpointsXY:\n    def test_endpoints_span_long_axis(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        start, end = default_trajectory_endpoints_xy(\n            dashboard_experiment, \"UMAP1\", \"UMAP2\"\n        )\n        assert len(start) == 2 and len(end) == 2\n        # Endpoints should not coincide for real data.\n        assert start != end\n\n    def test_synthetic_tight_cluster_follows_pc1(self) -> None:\n        # Build a minimal DashboardExperiment-like stub with a line in XY.\n        xy = np.stack(\n            [np.linspace(-10, 10, 50), np.zeros(50) + 0.01 * np.arange(50)],\n            axis=1,\n        )\n        stub = argparse.Namespace(\n            plot_df=pd.DataFrame({\"Ax\": xy[:, 0], \"Ay\": xy[:, 1]}),\n        )\n        start, end = default_trajectory_endpoints_xy(stub, \"Ax\", \"Ay\")\n        # Long axis is roughly X; endpoints span near [-10, +10].\n        assert start[0] < 0 < end[0] or end[0] < 0 < start[0]\n\n\nclass TestTrajectoryAnchorModeParams:\n    def test_direct_mode_clamps_interpolation(self) -> None:\n        mode, n_points, maxn, avgn = trajectory_anchor_mode_params(\n            {\"mode\": \"direct\", \"n_points\": 100}\n        )\n        assert mode == \"direct\"\n        assert n_points == 20\n        assert maxn >= 2 and avgn >= 2\n\n    def test_graph_mode_clamps_anchor_count(self) -> None:\n        mode, n_points, _, _ = trajectory_anchor_mode_params(\n            {\"mode\": \"graph\", \"n_points\": 999}\n        )\n        assert mode == \"graph\"\n        assert n_points == 20\n\n\nclass TestDirectAnchorParticleIndicesPayload:\n    def test_no_interp_is_straight_passthrough(self) -> None:\n        pidx = direct_anchor_particle_indices_payload(\n            anchor_indices=[3, 7, 11], interpolation_points=0, n_total=3\n        )\n        assert pidx == [3, 7, 11]\n\n    def test_interpolated_fills_none_between_anchors(self) -> None:\n        pidx = direct_anchor_particle_indices_payload(\n            anchor_indices=[1, 2, 3], interpolation_points=2, n_total=7\n        )\n        # Anchors at positions 0, 3, 6; intermediate slots are None.\n        assert pidx == [1, None, None, 2, None, None, 3]\n\n    def test_total_mismatch_returns_none(self) -> None:\n        assert (\n            direct_anchor_particle_indices_payload(\n                anchor_indices=[1, 2, 3], interpolation_points=2, n_total=5\n            )\n            is None\n        )\n\n    def test_too_few_anchors_returns_none(self) -> None:\n        assert (\n            direct_anchor_particle_indices_payload(\n                anchor_indices=[1], interpolation_points=2, n_total=3\n            )\n            is None\n        )\n\n\nclass TestTrajectoryAnchorPayloadFromIndices:\n    def test_direct_shape(self, dashboard_experiment: DashboardExperiment) -> None:\n        payload = trajectory_anchor_payload_from_indices(\n            dashboard_experiment,\n            [0, 10, 20],\n            \"z0\",\n            \"z1\",\n            mode=\"direct\",\n            n_points=2,\n        )\n        assert payload[\"ok\"] is True\n        assert payload[\"mode\"] == \"direct\"\n        assert payload[\"anchor_indices\"] == [0, 10, 20]\n        assert \"traj_particle_indices\" in payload  # direct pidx merged in\n\n\nclass TestPlotDfRowsForDatasetIndices:\n    def test_roundtrip_from_all_indices(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        ds_ids = np.asarray(dashboard_experiment.all_indices[[1, 3, 5]], dtype=int)\n        rows = plot_df_rows_for_dataset_indices(dashboard_experiment, ds_ids)\n        assert sorted(rows) == [1, 3, 5]\n\n    def test_empty_input_returns_empty(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        assert (\n            plot_df_rows_for_dataset_indices(\n                dashboard_experiment, np.asarray([], dtype=int)\n            )\n            == []\n        )\n\n\n# ---------------------------------------------------------------------------\n# preload.py: sampling, encoding, formatting helpers\n# ---------------------------------------------------------------------------\n\n\nclass TestPreloadTimeHints:\n    @pytest.mark.parametrize(\"cpus\", [1, 2, 4, 8, 16, 64])\n    def test_bounds_are_ordered_and_positive(self, cpus: int) -> None:\n        lo, hi = _preload_cache_time_estimate_bounds(cpus)\n        assert 0 < lo <= hi\n        assert hi >= 18\n\n    def test_format_singular_core(self) -> None:\n        s = format_preload_cache_time_hint(1)\n        assert s.endswith(\"1 core\")\n\n    def test_format_plural_cores_embeds_cpus(self) -> None:\n        s = format_preload_cache_time_hint(8)\n        assert s.endswith(\"8 cores\")\n        assert s.startswith(\"~\")\n\n\nclass TestStratifiedXYRowIndices:\n    def test_count_is_bounded_and_unique(self) -> None:\n        rng = np.random.default_rng(123)\n        coords = rng.normal(size=(500, 2))\n        total_k = 200\n        picks = _stratified_xy_row_indices(coords, rng, total_k)\n        assert len(picks) <= total_k\n        assert all(0 <= i < 500 for i in picks)\n\n    def test_empty_coords_returns_empty(self) -> None:\n        rng = np.random.default_rng(0)\n        assert _stratified_xy_row_indices(np.zeros((0, 2)), rng, total_k=10) == set()\n\n\nclass TestSamplePlotDfRowsForPreload:\n    def test_restrict_rows_returns_subset(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        restrict = [0, 1, 2, 3, 4]\n        rows, ds = sample_plot_df_rows_for_preload(\n            dashboard_experiment, \"UMAP1\", \"UMAP2\", restrict_to_rows=restrict\n        )\n        assert set(rows).issubset(set(restrict))\n        assert len(rows) == len(ds)\n\n    def test_empty_restrict_returns_empty(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        rows, ds = sample_plot_df_rows_for_preload(\n            dashboard_experiment, \"UMAP1\", \"UMAP2\", restrict_to_rows=[]\n        )\n        assert rows == [] and ds == []\n\n\nclass TestMontageBytes:\n    def test_empty_returns_hint_png(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        png = montage_bytes(dashboard_experiment, [])\n        assert png[:8] == b\"\\x89PNG\\r\\n\\x1a\\n\"\n\n    def test_rows_returns_png(self, dashboard_experiment: DashboardExperiment) -> None:\n        png = montage_bytes(dashboard_experiment, [0, 1, 2, 3])\n        assert png[:8] == b\"\\x89PNG\\r\\n\\x1a\\n\"\n        assert len(png) > 1000  # not a trivial image\n\n    def test_too_many_rows_are_capped(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        n = dashboard_experiment.z.shape[0]\n        png_capped = montage_bytes(dashboard_experiment, list(range(min(n, 50))))\n        assert png_capped[:8] == b\"\\x89PNG\\r\\n\\x1a\\n\"\n\n\nclass TestParticleThumbnailB64FromRow:\n    def test_returns_base64_jpeg(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        b64 = particle_thumbnail_b64_from_row(dashboard_experiment, 0, max_side=48)\n        assert isinstance(b64, str) and len(b64) > 0\n        raw = base64.standard_b64decode(b64)\n        # JPEG magic (SOI marker).\n        assert raw[:3] == b\"\\xff\\xd8\\xff\"\n\n\nclass TestEncodeParticleBatch:\n    def test_matches_request_count(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        e = dashboard_experiment\n        global_idx = [int(e.all_indices[i]) for i in (0, 1, 2)]\n        jpegs = encode_particle_batch(e.particles_path, e.datadir, global_idx, 48)\n        assert len(jpegs) == 3\n        for b64 in jpegs:\n            raw = base64.standard_b64decode(b64)\n            assert raw[:3] == b\"\\xff\\xd8\\xff\"\n\n\nclass TestLoadPlotDfRowsFromPlotIndsFile:\n    def test_empty_path_returns_empty(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        assert load_plot_df_rows_from_plot_inds_file(dashboard_experiment, \"\") == []\n        assert load_plot_df_rows_from_plot_inds_file(dashboard_experiment, None) == []\n\n    def test_missing_file_returns_empty(\n        self, dashboard_experiment: DashboardExperiment, tmp_path\n    ) -> None:\n        assert (\n            load_plot_df_rows_from_plot_inds_file(\n                dashboard_experiment, str(tmp_path / \"no_such.pkl\")\n            )\n            == []\n        )\n\n    def test_roundtrip_via_pickle(\n        self, dashboard_experiment: DashboardExperiment, tmp_path\n    ) -> None:\n        e = dashboard_experiment\n        wanted_ds = np.asarray(e.all_indices[[2, 4, 6]], dtype=int)\n        pkl = tmp_path / \"plot_inds.pkl\"\n        with open(pkl, \"wb\") as fh:\n            pickle.dump(wanted_ds, fh)\n        rows = load_plot_df_rows_from_plot_inds_file(e, str(pkl))\n        assert sorted(rows) == [2, 4, 6]\n\n\n# ---------------------------------------------------------------------------\n# context.py: discovery, caches, session routes, template helpers\n# ---------------------------------------------------------------------------\n"
  },
  {
    "path": "tests/test_dashboard_extended.py",
    "content": "\"\"\"Extended dashboard tests (context, CLI, and extra API paths).\n\nSplit from ``tests/test_dashboard.py`` to keep module size manageable.\n\"\"\"\n\nfrom __future__ import annotations\n\nimport argparse\nimport logging\nimport os\nimport pickle\n\nimport matplotlib.pyplot as plt\nimport numpy as np\nimport pandas as pd\nimport pytest\nimport yaml\n\nfrom cryodrgn.commands import dashboard as dash_cli, train_vae\nfrom cryodrgn.dashboard import app as dash_app\nfrom cryodrgn.dashboard.app import _TRAJECTORY_INELIGIBLE_MSG\nfrom cryodrgn.dashboard.command_builder_cli_help import (\n    help_map_from_command_py,\n    load_cli_help_maps,\n)\nfrom cryodrgn.dashboard.command_builder_data import (\n    COMMAND_BUILDER_REQUIRED_FIELD_TITLES,\n    COMMAND_BUILDER_SCHEMA,\n)\nfrom cryodrgn.dashboard.context import (\n    EXP_CACHE,\n    PRELOAD_CACHE,\n    _abbrev_middle_token,\n    _argv_four_command_lines,\n    _cmd_argv_for_nav_display,\n    _config_has_cryodrgn_cmd,\n    _workdir_options,\n    abbrev_middle,\n    active_workdir,\n    clear_experiment_caches,\n    command_builder_template_kwargs,\n    discover_cryodrgn_workdirs,\n    epochs_for_workdir,\n    resolve_epoch,\n)\nfrom cryodrgn.dashboard.data import DashboardExperiment, list_z_epochs\nfrom cryodrgn.dashboard.explorer_volumes import (\n    _config_yaml_path,\n    _is_drgnai_config,\n    _mpl_retrim_png,\n    _sorted_vol_mrc_paths,\n    explorer_volumes_eligible,\n)\nfrom cryodrgn.dashboard.plots import (\n    _continuous_series_stats,\n    mpl_cmap_for_palette,\n    normalize_continuous_palette,\n    pair_grid_png,\n    pair_grid_skeleton_placeholder_layout,\n)\nfrom cryodrgn.dashboard.trajectory import (\n    _TRAJ_GRAPH_NEIGHBOR_CACHE,\n    z_traj_to_savetxt_str,\n)\n\nANALYZE_EPOCH = 2\n\n\ndef _traj_flask_200_or_ineligible(r, experiment: DashboardExperiment) -> bool:\n    \"\"\"If ``explorer_volumes_eligible`` is true, require HTTP 200; else require 400 + standard error.\"\"\"\n    if explorer_volumes_eligible(experiment):\n        assert (\n            r.status_code == 200\n        ), f\"{r.status_code}: {r.get_data(as_text=True)[:500]!r}\"\n        return True\n    assert r.status_code == 400\n    err = (r.get_json() or {}).get(\"error\")\n    assert err == _TRAJECTORY_INELIGIBLE_MSG, err\n    return False\n\n\nclass TestConfigHasCryodrgnCmd:\n    @pytest.mark.parametrize(\n        \"cfg,expected\",\n        [\n            ({\"cmd\": \"cryodrgn train_vae ...\"}, True),\n            ({\"cmd\": [\"cryodrgn\", \"train_vae\", \"...\"]}, True),\n            ({\"cmd\": \"relion_refine\"}, False),\n            ({}, False),\n            ({\"cmd\": None}, False),\n            (\"not a dict\", False),\n        ],\n    )\n    def test_detects_cryodrgn(self, cfg: object, expected: bool) -> None:\n        assert _config_has_cryodrgn_cmd(cfg) is expected\n\n\nclass TestDiscoverCryodrgnWorkdirs:\n    def test_only_returns_cryodrgn_workdirs(self, tmp_path) -> None:\n        good = tmp_path / \"run_vae\"\n        good.mkdir()\n        (good / \"config.yaml\").write_text(\n            yaml.safe_dump({\"cmd\": [\"cryodrgn\", \"train_vae\"]})\n        )\n\n        other_cmd = tmp_path / \"relion_run\"\n        other_cmd.mkdir()\n        (other_cmd / \"config.yaml\").write_text(\n            yaml.safe_dump({\"cmd\": [\"relion_refine\"]})\n        )\n\n        no_cfg = tmp_path / \"bare\"\n        no_cfg.mkdir()\n\n        bad_yaml = tmp_path / \"broken\"\n        bad_yaml.mkdir()\n        (bad_yaml / \"config.yaml\").write_text(\": : :\\nnot valid\")\n\n        file_not_dir = tmp_path / \"notdir.yaml\"\n        file_not_dir.write_text(\"cmd: cryodrgn train_vae\")\n\n        found = discover_cryodrgn_workdirs(str(tmp_path))\n        assert [os.path.basename(p) for p in found] == [\"run_vae\"]\n\n    def test_nonexistent_cwd_returns_empty(self, tmp_path) -> None:\n        assert discover_cryodrgn_workdirs(str(tmp_path / \"no_such\")) == []\n\n\nclass TestWorkdirOptions:\n    def test_relative_labels(self, tmp_path) -> None:\n        (tmp_path / \"a\").mkdir()\n        (tmp_path / \"b\").mkdir()\n        abs_a = str((tmp_path / \"a\").resolve())\n        abs_b = str((tmp_path / \"b\").resolve())\n        opts = _workdir_options([abs_a, abs_b], str(tmp_path.resolve()))\n        assert opts[0][\"value\"] == abs_a\n        assert opts[0][\"label\"] == \"a\"\n        assert opts[1][\"label\"] == \"b\"\n\n\nclass TestEpochsForWorkdir:\n    def test_returns_analyzed_epochs_sorted(self, dashboard_workdir: str) -> None:\n        # Re-fetch via helper; should reuse the cached list.\n        epochs = epochs_for_workdir(dashboard_workdir)\n        assert epochs == sorted(epochs)\n        assert ANALYZE_EPOCH in epochs\n\n\nclass TestAbbrevMiddle:\n    def test_short_unchanged(self) -> None:\n        assert abbrev_middle(\"hello\", 30) == \"hello\"\n\n    def test_long_uses_middle_ellipsis(self) -> None:\n        s = \"a\" * 20 + \"b\" * 20\n        out = abbrev_middle(s, maxlen=20)\n        assert len(out) == 20\n        assert \"\\u2026\" in out\n        assert out.startswith(\"a\")\n        assert out.endswith(\"b\")\n\n    def test_none_returns_empty(self) -> None:\n        assert abbrev_middle(None) == \"\"\n\n    def test_small_maxlen_truncates_plainly(self) -> None:\n        assert abbrev_middle(\"abcdef\", maxlen=3) == \"abc\"\n\n\nclass TestAbbrevMiddleToken:\n    def test_short_unchanged(self) -> None:\n        assert _abbrev_middle_token(\"short\") == \"short\"\n\n    def test_long_has_ellipsis(self) -> None:\n        s = \"/\" + \"x\" * 200\n        out = _abbrev_middle_token(s, maxlen=50)\n        assert len(out) == 50\n        assert \"\\u2026\" in out\n\n\nclass TestCmdArgvForNavDisplay:\n    def test_python_m_cryodrgn(self) -> None:\n        assert _cmd_argv_for_nav_display(\n            [\"/usr/bin/python\", \"-m\", \"cryodrgn\", \"train_vae\", \"-o\", \"out\"]\n        ) == [\"cryodrgn\", \"train_vae\", \"-o\", \"out\"]\n\n    def test_entrypoint_first(self) -> None:\n        assert _cmd_argv_for_nav_display(\n            [\"/opt/envs/cdrgn/bin/cryodrgn\", \"train_vae\", \"-o\", \"out\"]\n        ) == [\"cryodrgn\", \"train_vae\", \"-o\", \"out\"]\n\n    def test_python_wrapper_second(self) -> None:\n        assert _cmd_argv_for_nav_display(\n            [\"/usr/bin/python\", \"/opt/envs/cdrgn/bin/cryodrgn\", \"analyze\", \"10\"]\n        ) == [\"cryodrgn\", \"analyze\", \"10\"]\n\n    def test_empty_returns_empty(self) -> None:\n        assert _cmd_argv_for_nav_display([]) == []\n\n    def test_unrecognised_is_unchanged(self) -> None:\n        assert _cmd_argv_for_nav_display([\"bash\", \"foo.sh\"]) == [\"bash\", \"foo.sh\"]\n\n\nclass TestArgvFourCommandLines:\n    def test_empty(self) -> None:\n        assert _argv_four_command_lines([]) == []\n\n    def test_single_token(self) -> None:\n        assert _argv_four_command_lines([\"cryodrgn\"]) == [\"cryodrgn\"]\n\n    def test_head_is_two_tokens(self) -> None:\n        out = _argv_four_command_lines(\n            [\"cryodrgn\", \"train_vae\", \"particles.mrcs\", \"-o\", \"out\", \"--zdim\", \"8\"]\n        )\n        assert out[0] == \"cryodrgn train_vae\"\n        # Remaining lines are non-empty and at most 3 more lines.\n        assert 1 <= len(out) - 1 <= 3\n\n    def test_long_token_is_abbreviated(self) -> None:\n        long_path = \"/a/\" + \"x\" * 300\n        out = _argv_four_command_lines([\"cryodrgn\", \"train_vae\", long_path])\n        # Abbreviated somewhere in the rendered argv.\n        assert any(\"\\u2026\" in line for line in out)\n\n\nclass TestClearExperimentCaches:\n    def test_clears_all_three_caches(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        EXP_CACHE[(\"x\", 0, -1)] = dashboard_experiment\n        PRELOAD_CACHE[(0, -1, \"z0\", \"z1\", None)] = ([1], [\"img\"], 0.1)\n        _TRAJ_GRAPH_NEIGHBOR_CACHE[(\"wd\", 0, 2, 2)] = (\n            np.zeros((1, 1), dtype=np.int64),\n            np.zeros((1, 1), dtype=np.float64),\n        )\n        clear_experiment_caches()\n        assert not EXP_CACHE\n        assert not PRELOAD_CACHE\n        assert not _TRAJ_GRAPH_NEIGHBOR_CACHE\n\n\nclass TestCommandBuilderTemplateKwargs:\n    def test_no_experiment_uses_defaults(self) -> None:\n        kw = command_builder_template_kwargs(None)\n        assert kw[\"default_zdim\"] == 8\n        assert kw[\"default_outdir_abinit\"] == \"abinit_run\"\n        assert kw[\"default_poses\"] == \"\"\n        assert \"command_builder_schema\" in kw\n        assert \"command_builder_required_field_titles\" in kw\n\n    def test_with_experiment_uses_config(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        kw = command_builder_template_kwargs(dashboard_experiment)\n        assert kw[\"default_zdim\"] == int(\n            dashboard_experiment.train_configs[\"model_args\"][\"zdim\"]\n        )\n        assert kw[\"default_outdir_abinit\"].endswith(\"abinit_run\")\n        assert kw[\"default_outdir_train\"].endswith(\"train_next\")\n\n\nclass TestActiveWorkdirAndResolveEpoch:\n    def test_active_workdir_returns_dashboard_workdir(\n        self, dashboard_workdir: str\n    ) -> None:\n        app = dash_app.create_app(workdir=dashboard_workdir)\n        with app.test_request_context():\n            assert active_workdir(app) == dashboard_workdir\n            assert resolve_epoch(app) == ANALYZE_EPOCH\n\n    def test_no_workdir_returns_none(self) -> None:\n        app = dash_app.create_app(workdir=None)\n        with app.test_request_context():\n            assert active_workdir(app) is None\n\n\n# ---------------------------------------------------------------------------\n# plots.py: palettes and continuous-series stats\n# ---------------------------------------------------------------------------\n\n\nclass TestNormalizeContinuousPalette:\n    @pytest.mark.parametrize(\n        \"raw,expected\",\n        [\n            (None, \"Viridis\"),\n            (\"\", \"Viridis\"),\n            (\"viridis\", \"Viridis\"),\n            (\"TURBO\", \"Turbo\"),\n            (\"  Plasma  \", \"Plasma\"),\n            (\"not_a_palette\", \"Viridis\"),\n            (123, \"Viridis\"),\n        ],\n    )\n    def test_cases(self, raw: object, expected: str) -> None:\n        pal_raw = raw if (raw is None or isinstance(raw, str)) else str(raw)\n        assert normalize_continuous_palette(pal_raw) == expected\n\n    def test_mpl_cmap_for_palette(self) -> None:\n        assert mpl_cmap_for_palette(\"Viridis\") == \"viridis\"\n        # Unknown falls back to viridis.\n        assert mpl_cmap_for_palette(\"not_a_palette\") == \"viridis\"\n\n\nclass TestContinuousSeriesStats:\n    def test_constant_series_has_finite_span(self) -> None:\n        s = pd.Series([2.0, 2.0, 2.0])\n        _, cmin, cmax = _continuous_series_stats(s)\n        assert cmin < cmax\n\n    def test_all_nan_falls_back(self) -> None:\n        s = pd.Series([np.nan, np.nan])\n        vals, cmin, cmax = _continuous_series_stats(s)\n        assert cmin == 0.0 and cmax == 1.0\n        assert np.isnan(vals).all()\n\n    def test_mixed_series_uses_extrema(self) -> None:\n        s = pd.Series([1.0, np.nan, 3.0, 5.0])\n        _, cmin, cmax = _continuous_series_stats(s)\n        assert cmin == 1.0 and cmax == 5.0\n\n\nclass TestPairGridHexAndSkeleton:\n    def test_hex_style_is_png_and_deterministic(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        png_a, cells_a = pair_grid_png(\n            dashboard_experiment,\n            lower_color_col=\"labels\",\n            diagonal_emb=\"pc\",\n            upper_style=\"hex\",\n        )\n        png_b, cells_b = pair_grid_png(\n            dashboard_experiment,\n            lower_color_col=\"labels\",\n            diagonal_emb=\"pc\",\n            upper_style=\"hex\",\n        )\n        assert png_a[:8] == b\"\\x89PNG\\r\\n\\x1a\\n\"\n        assert png_a == png_b\n        assert cells_a == cells_b\n\n    def test_placeholder_layout_shape(self) -> None:\n        cells = pair_grid_skeleton_placeholder_layout(3)\n        assert len(cells) == 9\n        for c in cells:\n            assert {\"x0\", \"y0\", \"x1\", \"y1\"} <= set(c.keys())\n\n    def test_placeholder_zdim_zero_is_empty(self) -> None:\n        assert pair_grid_skeleton_placeholder_layout(0) == []\n\n\n# ---------------------------------------------------------------------------\n# explorer_volumes.py: helpers that don't require ChimeraX / CUDA\n# ---------------------------------------------------------------------------\n\n\nclass TestIsDrgnaiConfig:\n    def test_recognises_drgnai(self) -> None:\n        assert _is_drgnai_config({\"data_norm_mean\": 0.0, \"data_norm_std\": 1.0})\n\n    def test_classic_config_is_false(self) -> None:\n        assert not _is_drgnai_config({\"cmd\": [\"cryodrgn\", \"train_vae\"]})\n\n\nclass TestConfigYamlPath:\n    def test_returns_yaml_when_present(self, dashboard_workdir: str) -> None:\n        assert _config_yaml_path(dashboard_workdir).endswith(\"config.yaml\")\n\n    def test_falls_back_to_pkl(self, tmp_path) -> None:\n        (tmp_path / \"config.pkl\").write_bytes(b\"\\x00\")\n        assert _config_yaml_path(str(tmp_path)).endswith(\"config.pkl\")\n\n    def test_missing_raises(self, tmp_path) -> None:\n        with pytest.raises(FileNotFoundError):\n            _config_yaml_path(str(tmp_path))\n\n\nclass TestSortedVolMrcPaths:\n    def test_sorts_by_index_and_caps_count(self, tmp_path) -> None:\n        for i in [10, 2, 5, 7]:\n            (tmp_path / f\"vol_{i:03d}.mrc\").write_bytes(b\"\\x00\")\n        out = _sorted_vol_mrc_paths(str(tmp_path), 3)\n        assert [os.path.basename(p) for p in out] == [\n            \"vol_002.mrc\",\n            \"vol_005.mrc\",\n            \"vol_007.mrc\",\n        ]\n\n    def test_insufficient_volumes_raises(self, tmp_path) -> None:\n        (tmp_path / \"vol_001.mrc\").write_bytes(b\"\\x00\")\n        with pytest.raises(RuntimeError, match=\"Expected 5 volumes\"):\n            _sorted_vol_mrc_paths(str(tmp_path), 5)\n\n\nclass TestExplorerVolumesEligible:\n    def test_false_without_weights(\n        self, dashboard_experiment: DashboardExperiment, monkeypatch: pytest.MonkeyPatch\n    ) -> None:\n        monkeypatch.setattr(\n            \"cryodrgn.dashboard.explorer_volumes.torch_cuda_available\", lambda: True\n        )\n        weight_path = os.path.join(\n            dashboard_experiment.workdir, f\"weights.{dashboard_experiment.epoch}.pkl\"\n        )\n        orig_isfile = os.path.isfile\n\n        def fake_isfile(path: str) -> bool:\n            if os.path.abspath(path) == os.path.abspath(weight_path):\n                return False\n            return orig_isfile(path)\n\n        monkeypatch.setattr(\"os.path.isfile\", fake_isfile)\n        assert not explorer_volumes_eligible(dashboard_experiment)\n\n    def test_true_with_weights_and_cuda(\n        self,\n        dashboard_experiment: DashboardExperiment,\n        monkeypatch: pytest.MonkeyPatch,\n        tmp_path,\n    ) -> None:\n        monkeypatch.setattr(\n            \"cryodrgn.dashboard.explorer_volumes.torch_cuda_available\", lambda: True\n        )\n        weight = os.path.join(\n            dashboard_experiment.workdir, f\"weights.{dashboard_experiment.epoch}.pkl\"\n        )\n        created = False\n        if not os.path.exists(weight):\n            with open(weight, \"wb\") as fh:\n                fh.write(b\"stub\")\n            created = True\n        try:\n            assert explorer_volumes_eligible(dashboard_experiment)\n        finally:\n            if created:\n                os.remove(weight)\n\n    def test_false_without_cuda(\n        self, dashboard_experiment: DashboardExperiment, monkeypatch: pytest.MonkeyPatch\n    ) -> None:\n        monkeypatch.setattr(\n            \"cryodrgn.dashboard.explorer_volumes.torch_cuda_available\", lambda: False\n        )\n        assert not explorer_volumes_eligible(dashboard_experiment)\n\n\nclass TestMplRetrimPng:\n    def test_rewrites_png_in_place(self, tmp_path) -> None:\n        fig, ax = plt.subplots(figsize=(3, 3))\n        ax.plot([0, 1], [0, 1])\n        p = tmp_path / \"x.png\"\n        fig.savefig(p)\n        plt.close(fig)\n        before = p.read_bytes()\n        assert before[:8] == b\"\\x89PNG\\r\\n\\x1a\\n\"\n        _mpl_retrim_png(str(p), dpi=80)\n        after = p.read_bytes()\n        assert after[:8] == b\"\\x89PNG\\r\\n\\x1a\\n\"\n        assert after != before\n\n\n# ---------------------------------------------------------------------------\n# data.py: list_z_epochs edge cases beyond the smoke check\n# ---------------------------------------------------------------------------\n\n\nclass TestListZEpochs:\n    def test_missing_workdir_returns_empty(self, tmp_path) -> None:\n        assert list_z_epochs(str(tmp_path / \"missing\")) == []\n\n    def test_requires_matching_analyze_dir(self, tmp_path) -> None:\n        # ``z.N.pkl`` without ``analyze.N/`` should be skipped.\n        (tmp_path / \"z.1.pkl\").write_bytes(b\"\")\n        (tmp_path / \"z.2.pkl\").write_bytes(b\"\")\n        (tmp_path / \"analyze.2\").mkdir()\n        assert list_z_epochs(str(tmp_path)) == [2]\n\n    def test_multi_epoch_sorted(self, tmp_path) -> None:\n        for ep in (5, 1, 3):\n            (tmp_path / f\"z.{ep}.pkl\").write_bytes(b\"\")\n            (tmp_path / f\"analyze.{ep}\").mkdir()\n        assert list_z_epochs(str(tmp_path)) == [1, 3, 5]\n\n\nclass TestDashboardExperimentExtras:\n    def test_can_preview_particles_is_true(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        assert dashboard_experiment.can_preview_particles is True\n\n    def test_numeric_columns_exclude_index(\n        self, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        cols = dashboard_experiment.numeric_columns\n        assert \"index\" not in cols\n        assert \"UMAP1\" in cols and \"PC1\" in cols\n\n\n# ---------------------------------------------------------------------------\n# command_builder_data.py: schema / help drift guardrails\n# ---------------------------------------------------------------------------\n\n\nclass TestCommandBuilderSchemaIntegrity:\n    \"\"\"Guard against drift between dashboard schema and real cryoDRGN CLIs.\"\"\"\n\n    def test_schema_covers_all_four_commands(self) -> None:\n        assert set(COMMAND_BUILDER_SCHEMA.keys()) == {\n            \"abinit\",\n            \"train_vae\",\n            \"train_nn\",\n            \"train_dec\",\n        }\n\n    @pytest.mark.parametrize(\"cmd\", [\"abinit\", \"train_vae\", \"train_nn\", \"train_dec\"])\n    def test_arg_ids_are_unique(self, cmd: str) -> None:\n        ids = [a[\"id\"] for g in COMMAND_BUILDER_SCHEMA[cmd] for a in g[\"args\"]]\n        assert len(ids) == len(set(ids)), f\"duplicate ids in {cmd!r}\"\n\n    @pytest.mark.parametrize(\"cmd\", [\"abinit\", \"train_vae\", \"train_nn\", \"train_dec\"])\n    def test_every_cli_flag_has_help_entry(self, cmd: str) -> None:\n        \"\"\"Every ``--flag`` listed in the schema must exist in the CLI help map.\"\"\"\n        help_map = load_cli_help_maps().get(cmd, {})\n        missing: list[str] = []\n        for group in COMMAND_BUILDER_SCHEMA[cmd]:\n            for arg in group[\"args\"]:\n                if arg.get(\"w\") == \"no_amp\":\n                    continue\n                flags = arg.get(\"cli\") or []\n                # At least one of the declared CLI tokens should exist in help.\n                if flags and not any(c in help_map for c in flags):\n                    missing.append(f\"{arg['id']}:{flags}\")\n        assert not missing, f\"{cmd}: schema flags missing from argparse help: {missing}\"\n\n\nclass TestRequiredFieldTitles:\n    def test_contains_expected_keys(self) -> None:\n        expected = {\n            \"ab_particles\",\n            \"ab_out\",\n            \"ab_zdim\",\n            \"vae_particles\",\n            \"vae_out\",\n            \"vae_poses\",\n            \"vae_zdim\",\n            \"nn_particles\",\n            \"nn_out\",\n            \"nn_poses\",\n            \"dec_particles\",\n            \"dec_out\",\n            \"dec_poses\",\n            \"dec_zdim\",\n        }\n        assert expected <= set(COMMAND_BUILDER_REQUIRED_FIELD_TITLES.keys())\n\n    def test_all_values_nonempty(self) -> None:\n        for k, v in COMMAND_BUILDER_REQUIRED_FIELD_TITLES.items():\n            assert isinstance(v, str) and v.strip(), f\"empty help for {k}\"\n\n\nclass TestHelpMapFromCommandPy:\n    def test_train_vae_has_common_flags(self) -> None:\n        from pathlib import Path\n\n        p = Path(train_vae.__file__)\n        m = help_map_from_command_py(p)\n        assert \"-o\" in m or \"--outdir\" in m\n        assert \"--zdim\" in m\n        assert \"--poses\" in m\n\n\n# ---------------------------------------------------------------------------\n# app.py: Flask error paths, session switching, and route table integrity\n# ---------------------------------------------------------------------------\n\n\nclass TestFlaskErrorPaths:\n    def test_scatter_bad_axis(self, flask_client) -> None:\n        r = flask_client.get(\"/api/scatter?x=labels&y=notacolumn\")\n        assert r.status_code == 400\n        assert \"error\" in r.get_json()\n\n    def test_scatter_bad_color(self, flask_client) -> None:\n        r = flask_client.get(\"/api/scatter?x=UMAP1&y=UMAP2&color=bogus\")\n        assert r.status_code == 400\n\n    def test_scatter3d_bad_color(self, flask_client) -> None:\n        r = flask_client.get(\"/api/scatter3d_z?x=z0&y=z1&z=z2&color=does_not_exist\")\n        assert r.status_code == 400\n\n    def test_latent3d_non_numeric_elev(self, flask_client) -> None:\n        r = flask_client.get(\"/api/latent3d_preview.png?x=z0&y=z1&z=z2&elev=nope\")\n        assert r.status_code == 400\n\n    def test_preview_montage_non_integer_rows(self, flask_client) -> None:\n        r = flask_client.get(\"/api/preview_montage?rows=0,foo,2\")\n        assert r.status_code == 400\n\n    def test_pairplot_missing_color_col(self, flask_client) -> None:\n        r = flask_client.post(\"/api/pairplot\", json={\"diagonal_emb\": \"pc\"})\n        assert r.status_code == 400\n\n    def test_pairplot_bogus_diagonal(self, flask_client) -> None:\n        r = flask_client.post(\n            \"/api/pairplot\",\n            json={\n                \"color_col\": \"labels\",\n                \"diagonal_emb\": \"bogus\",\n                \"upper_style\": \"scatter\",\n            },\n        )\n        assert r.status_code == 400\n\n    def test_pairplot_bogus_upper(self, flask_client) -> None:\n        r = flask_client.post(\n            \"/api/pairplot\",\n            json={\n                \"color_col\": \"labels\",\n                \"diagonal_emb\": \"umap\",\n                \"upper_style\": \"stack\",\n            },\n        )\n        assert r.status_code == 400\n\n    def test_pairplot_z_as_color_rejected(self, flask_client) -> None:\n        r = flask_client.post(\n            \"/api/pairplot\",\n            json={\"color_col\": \"z0\", \"diagonal_emb\": \"umap\", \"upper_style\": \"hex\"},\n        )\n        assert r.status_code == 400\n\n    def test_save_selection_empty_rows(self, flask_client) -> None:\n        r = flask_client.post(\"/api/save_selection\", json={\"rows\": []})\n        assert r.status_code == 400\n\n    def test_save_selection_out_of_range(self, flask_client) -> None:\n        r = flask_client.post(\"/api/save_selection\", json={\"rows\": [0, 999999]})\n        assert r.status_code == 400\n\n\nclass TestTrajectoryImportAnchors:\n    def test_import_happy_path(\n        self,\n        flask_client,\n        dashboard_experiment: DashboardExperiment,\n        tmp_path,\n    ) -> None:\n        anchors_file = tmp_path / \"anchors.txt\"\n        anchors_file.write_text(\"0 5 10\\n\")\n        r = flask_client.post(\n            \"/api/trajectory_import_anchors\",\n            json={\n                \"server_path\": str(anchors_file),\n                \"mode\": \"direct\",\n                \"x\": \"z0\",\n                \"y\": \"z1\",\n                \"n_points\": 2,\n            },\n        )\n        if not _traj_flask_200_or_ineligible(r, dashboard_experiment):\n            return\n        js = r.get_json()\n        assert js[\"ok\"] is True\n        assert js[\"anchor_indices\"] == [0, 5, 10]\n\n    def test_rejects_non_txt(self, flask_client, tmp_path) -> None:\n        bad = tmp_path / \"anchors.csv\"\n        bad.write_text(\"0,5,10\")\n        r = flask_client.post(\n            \"/api/trajectory_import_anchors\",\n            json={\"server_path\": str(bad), \"mode\": \"direct\", \"x\": \"z0\", \"y\": \"z1\"},\n        )\n        assert r.status_code == 400\n\n    def test_missing_file(self, flask_client, tmp_path) -> None:\n        r = flask_client.post(\n            \"/api/trajectory_import_anchors\",\n            json={\n                \"server_path\": str(tmp_path / \"missing.txt\"),\n                \"mode\": \"direct\",\n                \"x\": \"z0\",\n                \"y\": \"z1\",\n            },\n        )\n        assert r.status_code == 400\n\n    def test_missing_path_field(self, flask_client) -> None:\n        r = flask_client.post(\"/api/trajectory_import_anchors\", json={})\n        assert r.status_code == 400\n\n\nclass TestListServerFiles:\n    def test_lists_workdir_contents(self, flask_client) -> None:\n        r = flask_client.get(\"/api/list_server_files\")\n        assert r.status_code == 200\n        js = r.get_json()\n        assert js[\"ok\"] is True\n        assert \"entries\" in js\n\n    def test_bad_dir_returns_400(self, flask_client, tmp_path) -> None:\n        r = flask_client.get(\n            \"/api/list_server_files?dir=\" + str(tmp_path / \"does_not_exist\")\n        )\n        assert r.status_code == 400\n\n\nclass TestSaveZPath:\n    def test_roundtrip(\n        self, flask_client, tmp_path, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        z_arr = np.arange(8, dtype=np.float64).reshape(2, 4)\n        txt = z_traj_to_savetxt_str(z_arr)\n        out_path = str(tmp_path / \"z-path.txt\")\n        r = flask_client.post(\n            \"/api/trajectory_save_zpath\",\n            json={\"z_path_txt\": txt, \"out_path\": out_path},\n        )\n        if not _traj_flask_200_or_ineligible(r, dashboard_experiment):\n            return\n        assert os.path.isfile(out_path)\n        loaded = np.loadtxt(out_path)\n        np.testing.assert_allclose(loaded, z_arr)\n\n    def test_non_string_txt_rejected(self, flask_client) -> None:\n        r = flask_client.post(\n            \"/api/trajectory_save_zpath\",\n            json={\"z_path_txt\": 12345, \"out_path\": \"x.txt\"},\n        )\n        assert r.status_code == 400\n\n\nclass TestSaveSelectionRoundTrip:\n    def test_pkl_roundtrip(self, flask_client, tmp_path) -> None:\n        r = flask_client.post(\n            \"/api/save_selection\",\n            json={\n                \"rows\": [0, 1, 2, 3],\n                \"basename\": \"pytest_sel\",\n                \"sel_dir\": str(tmp_path),\n            },\n        )\n        assert r.status_code == 200, r.get_json()\n        js = r.get_json()\n        assert js[\"ok\"] is True\n        assert os.path.isfile(js[\"path\"])\n        with open(js[\"path\"], \"rb\") as fh:\n            saved = pickle.load(fh)\n        assert saved.size == 4\n\n\nclass TestSavePairPlotPng:\n    def test_writes_png(self, flask_client, tmp_path) -> None:\n        r = flask_client.post(\n            \"/api/save_pairplot_png\",\n            json={\n                \"color_col\": \"labels\",\n                \"diagonal_emb\": \"pc\",\n                \"upper_style\": \"scatter\",\n                \"filename\": \"pytest_pairplot.png\",\n            },\n        )\n        assert r.status_code == 200\n        js = r.get_json()\n        assert js[\"ok\"] is True\n        assert os.path.isfile(js[\"path\"])\n        with open(js[\"path\"], \"rb\") as fh:\n            assert fh.read(8) == b\"\\x89PNG\\r\\n\\x1a\\n\"\n\n\nclass TestApiPreloadImages:\n    def test_get_small_selection(self, flask_client) -> None:\n        r = flask_client.get(\n            \"/api/preload_images?x=UMAP1&y=UMAP2&selected_rows=0,1,2,3\"\n        )\n        assert r.status_code == 200\n        js = r.get_json()\n        assert len(js[\"rows\"]) == len(js[\"images\"])\n\n    def test_post_body(self, flask_client) -> None:\n        r = flask_client.post(\n            \"/api/preload_images\",\n            json={\"x\": \"UMAP1\", \"y\": \"UMAP2\", \"selected_rows\": [0, 1, 2, 3]},\n        )\n        assert r.status_code == 200\n        js = r.get_json()\n        assert len(js[\"rows\"]) == len(js[\"images\"])\n\n    def test_bad_selected_rows_rejected(self, flask_client) -> None:\n        r = flask_client.post(\n            \"/api/preload_images\",\n            json={\"selected_rows\": [\"bogus\"]},\n        )\n        assert r.status_code == 400\n\n\nclass TestSetEpochEndpoint:\n    def test_post_same_epoch_succeeds(self, flask_client) -> None:\n        r = flask_client.post(\"/api/set_epoch\", json={\"epoch\": ANALYZE_EPOCH})\n        assert r.status_code == 200\n        assert r.get_json() == {\"ok\": True, \"epoch\": ANALYZE_EPOCH}\n\n    def test_invalid_epoch_is_400(self, flask_client) -> None:\n        r = flask_client.post(\"/api/set_epoch\", json={\"epoch\": 99999})\n        assert r.status_code == 400\n\n    def test_non_integer_epoch_is_400(self, flask_client) -> None:\n        r = flask_client.post(\"/api/set_epoch\", json={\"epoch\": \"abc\"})\n        assert r.status_code == 400\n\n    def test_missing_epoch_is_400(self, flask_client) -> None:\n        r = flask_client.post(\"/api/set_epoch\", json={})\n        assert r.status_code == 400\n\n\nclass TestSetWorkdirEndpoint:\n    def test_invalid_workdir_rejected_by_default_app(self, flask_client) -> None:\n        r = flask_client.post(\n            \"/api/set_workdir\", json={\"workdir\": \"/nope/does/not/exist\"}\n        )\n        assert r.status_code == 400\n\n    def test_clear_workdir_rejected_in_bound_mode(self, flask_client) -> None:\n        # Server was started with a workdir, so clearing is not allowed.\n        r = flask_client.post(\"/api/set_workdir\", json={\"workdir\": \"\"})\n        assert r.status_code == 400\n\n    def test_valid_workdir_switch_in_builder_only_mode(\n        self, dashboard_workdir: str\n    ) -> None:\n        app = dash_app.create_app(workdir=None)\n        # Pretend the session discovered our fixture workdir.\n        app.config[\"DASHBOARD_DISCOVERED_WORKDIRS\"] = [dashboard_workdir]\n        with app.test_client() as client:\n            r = client.post(\"/api/set_workdir\", json={\"workdir\": dashboard_workdir})\n            assert r.status_code == 200, r.get_json()\n            js = r.get_json()\n            assert js[\"ok\"] is True\n            assert js[\"workdir\"] == dashboard_workdir\n\n    def test_clear_in_builder_only_mode_succeeds(self, dashboard_workdir: str) -> None:\n        app = dash_app.create_app(workdir=None)\n        app.config[\"DASHBOARD_DISCOVERED_WORKDIRS\"] = [dashboard_workdir]\n        with app.test_client() as client:\n            r = client.post(\"/api/set_workdir\", json={\"workdir\": \"\"})\n            assert r.status_code == 200\n\n\nclass TestRoutesTableIntegrity:\n    def test_every_entry_is_callable(self) -> None:\n        for rule, view_func, methods in dash_app._ROUTES:\n            assert callable(view_func), rule\n            assert isinstance(methods, tuple) and methods\n\n    def test_create_app_registers_every_route(self, dashboard_workdir: str) -> None:\n        app = dash_app.create_app(workdir=dashboard_workdir)\n        rules = {r.rule for r in app.url_map.iter_rules()}\n        for rule, _func, _methods in dash_app._ROUTES:\n            assert rule in rules, f\"missing rule: {rule}\"\n\n\nclass TestIndexTemplateNavLinks:\n    def test_index_has_expected_nav_links(\n        self, flask_client, dashboard_experiment: DashboardExperiment\n    ) -> None:\n        r = flask_client.get(\"/\")\n        assert r.status_code == 200\n        body = r.get_data(as_text=True)\n        for link in (\n            \"/explorer\",\n            \"/pairplot\",\n            \"/latent-3d\",\n            \"/command-builder\",\n        ):\n            assert link in body, f\"nav link {link!r} missing from /\"\n        if explorer_volumes_eligible(dashboard_experiment):\n            assert \"/trajectory\" in body, \"nav link '/trajectory' missing from /\"\n        else:\n            assert \"CUDA-enabled machine\" in body\n            assert \"Trajectory creator\" in body\n            assert \"/trajectory\" not in body\n\n\nclass TestCommandBuilderOnlyMode:\n    def test_builder_only_index_renders(self, dashboard_workdir: str) -> None:\n        app = dash_app.create_app(workdir=None)\n        with app.test_client() as client:\n            r = client.get(\"/\")\n            assert r.status_code == 200\n            r2 = client.get(\"/command-builder\")\n            assert r2.status_code == 200\n\n    def test_builder_only_explorer_redirects_home(self) -> None:\n        app = dash_app.create_app(workdir=None)\n        with app.test_client() as client:\n            r = client.get(\"/explorer\", follow_redirects=False)\n            assert r.status_code == 302\n            assert r.headers[\"Location\"].endswith(\"/\")\n\n\n# ---------------------------------------------------------------------------\n# commands/dashboard.py: CLI argument parsing + ``main`` guard\n# ---------------------------------------------------------------------------\n\n\nclass TestDashboardCLI:\n    @staticmethod\n    def _parse(argv: list[str]) -> argparse.Namespace:\n        parser = argparse.ArgumentParser()\n        dash_cli.add_args(parser)\n        return parser.parse_args(argv)\n\n    def test_parses_minimal_args(self) -> None:\n        ns = self._parse([])\n        assert ns.outdir is None\n        assert ns.epoch == -1\n        assert ns.kmeans == -1\n        assert ns.port == 5050\n        assert ns.cpus == 4\n        assert ns.verbose == 0\n        assert ns.command_builder is False\n        assert ns.particle_selection is False\n\n    def test_parses_with_outdir(self) -> None:\n        ns = self._parse([\"/tmp/some_run\", \"--epoch\", \"3\", \"--kmeans\", \"5\"])\n        assert ns.outdir.endswith(\"some_run\")\n        assert ns.epoch == 3\n        assert ns.kmeans == 5\n\n    def test_view_flag_aliases(self) -> None:\n        ns = self._parse([\"--filter\"])\n        assert ns.particle_selection is True\n\n    def test_verbose_count_levels(self) -> None:\n        assert self._parse([\"-v\"]).verbose == 1\n        assert self._parse([\"-vv\"]).verbose == 2\n        assert self._parse([\"-vvv\"]).verbose == 3\n\n    def test_view_flags_are_mutually_exclusive(self) -> None:\n        parser = argparse.ArgumentParser()\n        dash_cli.add_args(parser)\n        with pytest.raises(SystemExit):\n            parser.parse_args([\"--pair-grid\", \"--command-builder\"])\n\n    def test_filter_max_points_sets_env(self, monkeypatch: pytest.MonkeyPatch) -> None:\n        monkeypatch.delenv(\"CRYODRGN_DASHBOARD_FILTER_MAX_POINTS\", raising=False)\n        monkeypatch.setattr(dash_app, \"run_server\", lambda **kw: None)\n        ns = self._parse(\n            [\"--filter-max\", \"123000\", \"--no-browser\", \"--command-builder\"]\n        )\n        dash_cli.main(ns)\n        assert os.environ.get(\"CRYODRGN_DASHBOARD_FILTER_MAX_POINTS\") == \"123000\"\n\n    def test_builder_only_with_experiment_view_raises(\n        self, monkeypatch: pytest.MonkeyPatch\n    ) -> None:\n        monkeypatch.setattr(dash_app, \"run_server\", lambda **kw: None)\n        ns = self._parse([\"--particle-selection\", \"--no-browser\"])\n        with pytest.raises(ValueError, match=\"need an output directory\"):\n            dash_cli.main(ns)\n\n    def test_builder_only_with_command_builder_ok(\n        self, monkeypatch: pytest.MonkeyPatch\n    ) -> None:\n        called = {}\n\n        def fake_run_server(**kwargs) -> None:\n            called.update(kwargs)\n\n        monkeypatch.setattr(dash_app, \"run_server\", fake_run_server)\n        ns = self._parse([\"--command-builder\", \"--no-browser\"])\n        dash_cli.main(ns)\n        assert called[\"workdir\"] is None\n        assert called[\"port\"] == 5050\n\n    def test_main_invokes_run_server_with_outdir(\n        self,\n        monkeypatch: pytest.MonkeyPatch,\n        dashboard_workdir: str,\n    ) -> None:\n        called = {}\n\n        def fake_run_server(**kwargs) -> None:\n            called.update(kwargs)\n\n        monkeypatch.setattr(dash_app, \"run_server\", fake_run_server)\n        ns = self._parse([dashboard_workdir, \"--no-browser\"])\n        dash_cli.main(ns)\n        assert called[\"workdir\"] == dashboard_workdir\n        assert called[\"epoch\"] == -1\n\n    def test_main_configures_logging_from_verbose(\n        self, monkeypatch: pytest.MonkeyPatch\n    ) -> None:\n        called = {}\n\n        def fake_cfg(verbosity: int) -> None:\n            called[\"verbosity\"] = verbosity\n\n        monkeypatch.setattr(dash_cli, \"_configure_dashboard_logging\", fake_cfg)\n        monkeypatch.setattr(dash_app, \"run_server\", lambda **kw: None)\n        ns = self._parse([\"--command-builder\", \"--no-browser\", \"-vv\"])\n        dash_cli.main(ns)\n        assert called[\"verbosity\"] == 2\n\n    def test_default_logging_suppresses_werkzeug_internal(self) -> None:\n        dash_cli._configure_dashboard_logging(0)\n        assert (\n            logging.getLogger(\"werkzeug._internal\").getEffectiveLevel()\n            >= logging.WARNING\n        )\n"
  },
  {
    "path": "tests/test_dataset.py",
    "content": "import pytest\nimport os\nimport numpy as np\nfrom torch.utils.data.sampler import BatchSampler, RandomSampler\nfrom torch.utils.data import DataLoader\nfrom cryodrgn.dataset import DataShuffler, ImageDataset, TiltSeriesData, make_dataloader\nfrom cryodrgn.utils import load_pkl\n\n\n@pytest.mark.parametrize(\"particles\", [\"hand\"], indirect=True)\ndef test_particles(particles):\n    # compare data for some random indices against data generated from known\n    # correct values after normalization/fft/symmetrization etc.\n    dataset = ImageDataset(mrcfile=particles.path, invert_data=True)\n    indices = np.array([43, 12, 53, 64, 31, 56, 75, 63, 27, 62, 96])\n    particles_arr = dataset[indices][\"y\"].cpu().numpy()\n\n    # the tolerance (atol) of 1e-5 accounts for minor fft differences between\n    # numpy fft (legacy) and torch fft\n    comp_file = os.path.join(pytest.DATADIR, \"hand_11_particles.npy\")\n    assert np.allclose(np.load(comp_file), particles_arr, atol=1e-5)\n\n\n@pytest.mark.parametrize(\n    \"particles, indices\",\n    [\n        (\"hand\", None),\n        (\"hand-tilt\", None),\n        (\"toy.mrcs\", None),\n        (\"toy.mrcs\", \"first-100\"),\n        (\"toy.mrcs\", \"random-100\"),\n        (\"toy.txt\", None),\n        (\"toy.txt\", \"random-100\"),\n        (\"toy.star\", None),\n        (\"toy.star\", \"random-100\"),\n        (\"tilts.star\", None),\n    ],\n    indirect=True,\n)\nclass TestImageDatasetLoading:\n\n    # 11 is a useful number to test as it is 1 mod 100 and 1 mod 1000\n    # lots of edge cases with numpy and torch arrays when a dimension is of length one!\n    @pytest.mark.parametrize(\"batch_size\", [7, 11, 20, 43])\n    def test_loading_slow(self, particles, indices, batch_size):\n        ind = None if indices.path is None else load_pkl(indices.path)\n        dataset = ImageDataset(mrcfile=particles.path, ind=ind)\n        data_loader = make_dataloader(dataset, batch_size=batch_size, shuffle=True)\n\n        for i, minibatch in enumerate(data_loader):\n            assert isinstance(minibatch, dict)\n            assert {\"y\", \"index\"}.issubset(minibatch.keys())\n\n            # We have 100 particles. For all but the last iteration *\n            # for all but the last iteration (100//7 = 14), we'll have 7 images each\n            if i < (dataset.N // batch_size):\n                assert minibatch[\"y\"].shape == (batch_size, dataset.D, dataset.D)\n                assert minibatch[\"index\"].shape == (batch_size,)\n\n            # and 100 % 7 = 2 for the very last one\n            else:\n                assert minibatch[\"y\"].shape == (\n                    dataset.N % batch_size,\n                    dataset.D,\n                    dataset.D,\n                )\n                assert minibatch[\"index\"].shape == (dataset.N % batch_size,)\n\n    @pytest.mark.parametrize(\"batch_size\", [11, 25, 61])\n    def test_loading_fast(self, particles, indices, batch_size):\n        ind = None if indices.path is None else load_pkl(indices.path)\n        dataset = ImageDataset(mrcfile=particles.path, ind=ind)\n\n        # A faster way to load is to use BatchSampler with RandomSampler\n        # see https://stackoverflow.com/questions/61458305\n        data_loader = DataLoader(\n            dataset,\n            sampler=BatchSampler(\n                RandomSampler(dataset),\n                batch_size=batch_size,\n                drop_last=False,  # Or SequentialSampler\n            ),\n            batch_size=None,  # Do not let torch add a new batch dimension at the front\n        )\n\n        # minibatch is a list of (particles, tilt, indices)\n        for i, minibatch in enumerate(data_loader):\n            assert isinstance(minibatch, dict)\n            assert {\"y\", \"index\"}.issubset(minibatch.keys())\n\n            # We have 100 particles. For all but the last iteration *\n            # for all but the last iteration (100//7 = 14), we'll have 7 images each\n            if i < (dataset.N // batch_size):\n                assert minibatch[\"y\"].shape == (batch_size, dataset.D, dataset.D)\n                assert minibatch[\"index\"].shape == (batch_size,)\n\n            # and 100 % 7 = 2 for the very last one\n            else:\n                assert minibatch[\"y\"].shape == (\n                    dataset.N % batch_size,\n                    dataset.D,\n                    dataset.D,\n                )\n                assert minibatch[\"index\"].shape == (dataset.N % batch_size,)\n\n\n@pytest.mark.parametrize(\n    \"particles, indices\",\n    [\n        (\"tilts.star\", None),\n        (\"tilts.star\", \"just-5\"),\n    ],\n    indirect=True,\n)\n@pytest.mark.parametrize(\"ntilts\", [2, 5, 10])\nclass TestTiltSeriesLoading:\n    @pytest.mark.parametrize(\"batch_size\", [3, 5, 8])\n    def test_loading_slow(self, particles, indices, ntilts, batch_size):\n        pt_ind = None if indices.path is None else load_pkl(indices.path)\n\n        if pt_ind is None:\n            ind = None\n        else:\n            pt, tp = TiltSeriesData.parse_particle_tilt(particles.path)\n            ind = TiltSeriesData.particles_to_tilts(pt, pt_ind)\n\n        dataset = TiltSeriesData(tiltstar=particles.path, ntilts=ntilts, ind=ind)\n        data_loader = make_dataloader(dataset, batch_size=batch_size, shuffle=True)\n\n        # minibatch is a list of (particles, tilt, indices)\n        for i, minibatch in enumerate(data_loader):\n            assert isinstance(minibatch, dict)\n            assert {\"y\", \"index\"}.issubset(minibatch.keys())\n\n            # We have 100 particles. For all but the last iteration *\n            # for all but the last iteration (100//7 = 14), we'll have 7 images each\n            if i < (dataset.Np // batch_size):\n                assert minibatch[\"y\"].shape == (\n                    batch_size * ntilts,\n                    dataset.D,\n                    dataset.D,\n                )\n                assert minibatch[\"tilt_index\"].shape == (batch_size * ntilts,)\n                assert minibatch[\"index\"].shape == (batch_size,)\n\n            # and 100 % 7 = 2 for the very last one\n            else:\n                assert minibatch[\"y\"].shape == (\n                    (dataset.Np % batch_size) * ntilts,\n                    dataset.D,\n                    dataset.D,\n                )\n                assert minibatch[\"tilt_index\"].shape == (\n                    (dataset.Np % batch_size) * ntilts,\n                )\n                assert minibatch[\"index\"].shape == (dataset.Np % batch_size,)\n\n\n@pytest.mark.parametrize(\n    \"particles, indices\",\n    [\n        (\"hand\", None),\n        (\"hand-tilt\", None),\n        (\"toy.mrcs\", None),\n        pytest.param(\n            \"toy.mrcs\",\n            \"random-100\",\n            marks=pytest.mark.xfail(raises=NotImplementedError),\n        ),\n        (\"toy.txt\", None),\n        (\"toy.star\", None),\n        (\"tilts.star\", None),\n    ],\n    indirect=True,\n)\n@pytest.mark.parametrize(\n    \"batch_size, buffer_size\",\n    [\n        (5, 20),\n        (10, 40),\n        (27, 81),\n        pytest.param(\n            40, 10, marks=pytest.mark.xfail(reason=\"buffer must be 0 mod batch\")\n        ),\n    ],\n)\ndef test_data_shuffler(particles, indices, batch_size, buffer_size):\n    ind = None if indices.path is None else load_pkl(indices.path)\n    dataset = ImageDataset(mrcfile=particles.path, ind=ind)\n    data_loader = DataShuffler(dataset, batch_size=batch_size, buffer_size=buffer_size)\n\n    # minibatch is a list of (particles, tilt, indices)\n    epoch1_indices, epoch2_indices = list(), list()\n    for i, minibatch in enumerate(data_loader):\n        assert isinstance(minibatch, dict)\n        assert {\"y\", \"index\"}.issubset(minibatch.keys())\n        assert minibatch[\"y\"].shape == (batch_size, dataset.D, dataset.D)\n        assert minibatch[\"index\"].shape == (batch_size,)\n        epoch1_indices.append(minibatch[\"index\"])\n\n    for i, minibatch in enumerate(data_loader):\n        epoch2_indices.append(minibatch[\"index\"])\n\n    epoch1_indices = np.concatenate(epoch1_indices)\n    epoch2_indices = np.concatenate(epoch2_indices)\n\n    N = len(epoch1_indices)\n    # epochs should have all the indices exactly once\n    assert sorted(epoch1_indices) == list(range(N)), epoch1_indices\n    assert sorted(epoch2_indices) == list(range(N)), epoch2_indices\n\n    # epochs should be shuffled differently\n    assert any(epoch1_indices != epoch2_indices), epoch1_indices\n"
  },
  {
    "path": "tests/test_direct_traversal.py",
    "content": "import pytest\nimport os\nimport numpy as np\nfrom cryodrgn.utils import run_command\n\n\ndef test_fidelity_small(tmpdir):\n    in_file = os.path.join(pytest.DATADIR, \"zvals_het-2_1k.pkl\")\n    out_file = os.path.join(tmpdir, \"path.txt\")\n    out, err = run_command(\n        f\"cryodrgn direct_traversal {in_file} --anchors 77 333 -o {out_file}\"\n    )\n    assert err == \"\"\n\n    path = np.loadtxt(out_file)\n    assert np.allclose(\n        path,\n        np.array(\n            [\n                [-2.08011341, -0.1485731],\n                [-1.96137881, -0.14291579],\n                [-1.84264421, -0.13725847],\n                [-1.72390962, -0.13160115],\n                [-1.60517502, -0.12594384],\n                [-1.48644042, -0.12028652],\n            ]\n        ),\n    )\n\n\ndef test_fidelity_big(tmpdir):\n    in_file = os.path.join(pytest.DATADIR, \"zvals_het-8_4k.pkl\")\n    out_file = os.path.join(tmpdir, \"path2.txt\")\n    out, err = run_command(\n        f\"cryodrgn direct_traversal {in_file} --anchors 1099 4001 -o {out_file}\"\n    )\n    assert err == \"\"\n\n    path = np.loadtxt(out_file)\n    assert round((path @ path.T).sum(), 5) == 185.24840\n"
  },
  {
    "path": "tests/test_downsample.py",
    "content": "\"\"\"Unit testing of the `cryodrgn downsample` command.\"\"\"\n\nimport pytest\nimport os\nimport shutil\nimport argparse\nimport torch\nimport numpy as np\nfrom cryodrgn.source import ImageSource\nfrom cryodrgn.commands import downsample\nfrom cryodrgn.utils import load_pkl\nfrom cryodrgn.mrcfile import parse_mrc, write_mrc\nfrom cryodrgn.starfile import parse_star, write_star\n\n\n@pytest.mark.parametrize(\n    \"particles, datadir, indices\",\n    [\n        (\"toy.mrcs\", None, None),\n        (\"toy.mrcs\", None, \"just-5\"),\n        (\"toy.txt\", None, None),\n        (\"toy.txt\", None, \"just-5\"),\n        (\"toy.star-13\", \"default-datadir\", None),\n        (\"toy.star-13\", \"default-datadir\", \"just-4\"),\n        (\"toydatadir.star\", \"toy\", None),\n        (\"relion31.v2.star\", None, None),\n    ],\n    indirect=True,\n    ids=[\n        \"toy.mrcs_no.ind\",\n        \"toy.mrcs_5.indices\",\n        \"toy.txt_no.ind\",\n        \"toy.txt_5.indices\",\n        \"toy.star-13_no.ind\",\n        \"toy.star-13_just-4.indices\",\n        \"toydatadir.star_no.ind\",\n        \"relion31.v2.star_no.ind\",\n    ],\n)\nclass TestDownsampleToMRCS:\n    \"\"\"Downsampling various image stack formats to .mrcs-formatted stacks.\"\"\"\n\n    @pytest.mark.parametrize(\n        \"downsample_dim\",\n        [\n            28,\n            pytest.param(\n                15,\n                marks=pytest.mark.xfail(raises=ValueError, reason=\"odd box size\"),\n            ),\n            10,\n        ],\n    )\n    def test_downsample(self, tmpdir, particles, datadir, indices, downsample_dim):\n        use_ind = load_pkl(indices.path) if indices.path is not None else None\n        in_imgs = ImageSource.from_file(\n            particles.path, datadir=datadir.path, lazy=False, indices=use_ind\n        ).images()\n        out_mrcs = os.path.join(tmpdir, \"downsampled.mrcs\")\n\n        parser = argparse.ArgumentParser()\n        downsample.add_args(parser)\n        args = [\n            particles.path,\n            \"-D\",\n            str(downsample_dim),  # downsampled from 30x30\n            \"--datadir\",\n            datadir.path,  # If specified, prefixed to each _rlnImageName in starfile\n            \"-o\",\n            out_mrcs,\n        ]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n\n        downsample.main(parser.parse_args(args))\n        out_imgs = ImageSource.from_file(out_mrcs, lazy=False).images()\n        assert isinstance(out_imgs, torch.Tensor)\n        assert out_imgs.shape == (in_imgs.shape[0], downsample_dim, downsample_dim)\n        assert np.isclose(in_imgs.sum(), out_imgs.sum())\n\n    @pytest.mark.parametrize(\"downsample_dim, chunk_size\", [(8, 5), (12, 6), (16, 8)])\n    def test_downsample_with_chunks(\n        self, tmpdir, particles, datadir, downsample_dim, chunk_size, indices\n    ):\n        out_mrcs = os.path.join(tmpdir, \"downsampled.mrcs\")\n        use_ind = load_pkl(indices.path) if indices.path is not None else None\n        in_imgs = ImageSource.from_file(\n            particles.path, datadir=datadir.path, lazy=False, indices=use_ind\n        ).images()\n\n        parser = argparse.ArgumentParser()\n        downsample.add_args(parser)\n        args = [\n            particles.path,\n            \"-D\",\n            str(downsample_dim),\n            \"--datadir\",\n            datadir.path,  # If specified, prefixed to each _rlnImageName in starfile\n            \"--chunk\",\n            str(chunk_size),\n            \"-o\",\n            out_mrcs,\n        ]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n\n        downsample.main(parser.parse_args(args))\n        assert ImageSource.from_file(\n            out_mrcs.replace(\".mrcs\", \".txt\"), lazy=False\n        ).shape == (in_imgs.shape[0], downsample_dim, downsample_dim)\n\n        for i in range((in_imgs.shape[0] // chunk_size) + 4):\n            if i < (in_imgs.shape[0] // chunk_size):\n                assert ImageSource.from_file(\n                    out_mrcs.replace(\".mrcs\", f\".{i}.mrcs\")\n                ).shape == (\n                    chunk_size,\n                    downsample_dim,\n                    downsample_dim,\n                )\n            elif (\n                i == (in_imgs.shape[0] // chunk_size) and in_imgs.shape[0] % chunk_size\n            ):\n                assert ImageSource.from_file(\n                    out_mrcs.replace(\".mrcs\", f\".{i}.mrcs\")\n                ).shape == (\n                    in_imgs.shape[0] % chunk_size,\n                    downsample_dim,\n                    downsample_dim,\n                )\n            else:\n                assert not os.path.exists(out_mrcs.replace(\".mrcs\", f\".{i}.mrcs\"))\n\n\n@pytest.mark.parametrize(\n    \"particles, datadir, threads\",\n    [(\"toydatadir.star\", \"toy\", 1), (\"relion5.star\", \"toy\", 2)],\n    indirect=[\"particles\", \"datadir\"],\n    ids=[\"toydatadir.star_1thread\", \"relion5.star_2threads\"],\n)\n@pytest.mark.parametrize(\n    \"outdir\", [\"downsampled\", None], ids=[\"with-outdir\", \"wo-outdir\"]\n)\n@pytest.mark.parametrize(\"downsample_dim\", [16, 8])\ndef test_downsample_starout(\n    tmpdir, particles, datadir, outdir, downsample_dim, threads\n):\n    \"\"\"Downsampling a .star image stack to another .star image stack.\"\"\"\n\n    in_imgs = ImageSource.from_file(\n        particles.path, datadir=datadir.path, lazy=False\n    ).images()\n    out_star = os.path.join(tmpdir, \"downsampled.star\")\n\n    parser = argparse.ArgumentParser()\n    downsample.add_args(parser)\n    args = [\n        particles.path,\n        \"-D\",\n        str(downsample_dim),\n        \"--datadir\",\n        datadir.path,  # If specified, prefixed to each _rlnImageName in starfile\n        \"-o\",\n        out_star,\n        \"--max-threads\",\n        str(threads),\n    ]\n    if outdir is not None:\n        outpath = os.path.join(\n            tmpdir, f\"{particles.label}_{datadir.label}.{downsample_dim}\"\n        )\n        args += [\"--outdir\", outpath]\n    else:\n        outpath = None\n\n    downsample.main(parser.parse_args(args))\n    out_imgs = ImageSource.from_file(out_star, datadir=outpath, lazy=False).images()\n    assert out_imgs.shape == (in_imgs.shape[0], downsample_dim, downsample_dim)\n    assert np.isclose(in_imgs.sum(), out_imgs.sum())\n\n\n@pytest.mark.parametrize(\"particles\", [\"toy.txt\"], indirect=True)\n@pytest.mark.parametrize(\n    \"outdir\", [\"downsampled\", None], ids=[\"with-outdir\", \"wo-outdir\"]\n)\n@pytest.mark.parametrize(\"downsample_dim\", [16, 8])\ndef test_downsample_txtout(tmpdir, particles, outdir, downsample_dim):\n    \"\"\"Downsampling a .txt image stack to another .txt image stack.\"\"\"\n\n    in_imgs = ImageSource.from_file(particles.path, lazy=False).images()\n    out_txt = os.path.join(tmpdir, \"downsampled.txt\")\n\n    parser = argparse.ArgumentParser()\n    downsample.add_args(parser)\n    args = [\n        particles.path,\n        \"-D\",\n        str(downsample_dim),\n        \"-o\",\n        out_txt,\n    ]\n    if outdir is not None:\n        outpath = os.path.join(tmpdir, f\"{particles.label}.{downsample_dim}\")\n        args += [\"--outdir\", outpath]\n\n    downsample.main(parser.parse_args(args))\n    out_imgs = ImageSource.from_file(out_txt, lazy=False).images()\n    if outdir is not None:\n        assert os.path.isdir(outpath)\n\n    assert out_imgs.shape == (in_imgs.shape[0], downsample_dim, downsample_dim)\n    assert np.isclose(in_imgs.sum(), out_imgs.sum())\n\n\n@pytest.mark.parametrize(\n    \"particles, datadir\", [(\"toydatadir.star\", \"toy\")], indirect=True\n)\n@pytest.mark.parametrize(\n    \"newdatadir\", [False, True], ids=[\"without-newdir\", \"with-newdir\"]\n)\ndef test_difficult_directory(tmpdir, particles, datadir, newdatadir):\n    \"\"\"Create a hard .star file setup with colliding file names between subfolders.\"\"\"\n\n    newdir = os.path.join(tmpdir, \"toy-new\") if newdatadir else tmpdir\n    newdatadir_path = newdir if newdatadir else None\n    xdir = os.path.join(newdir, \"particles_x\")\n    ydir = os.path.join(newdir, \"particles_y\")\n    os.makedirs(xdir, exist_ok=True)\n    os.makedirs(ydir, exist_ok=True)\n\n    shutil.copy(os.path.join(datadir.path, \"toy_images_a.mrcs\"), xdir)\n    shutil.copy(os.path.join(datadir.path, \"toy_images_b.mrcs\"), xdir)\n    shutil.copy(os.path.join(datadir.path, \"toy_images_a.mrcs\"), ydir)\n\n    ymrcs, yheader = parse_mrc(os.path.join(ydir, \"toy_images_a.mrcs\"))\n    write_mrc(os.path.join(ydir, \"toy_images_a.mrcs\"), ymrcs * -1, yheader)\n\n    newstar, newoptics = parse_star(particles.path)\n    new_imgnames = list()\n    for i, imgname in enumerate(newstar[\"_rlnImageName\"]):\n        idx, filename = imgname.split(\"@\")\n        if filename == \"toy_images_a.mrcs\":\n            if np.random.random() < 0.3:\n                newfile = os.path.join(\"particles_y\", \"toy_images_a.mrcs\")\n            else:\n                newfile = os.path.join(\"particles_x\", \"toy_images_a.mrcs\")\n        elif filename == \"toy_images_b.mrcs\":\n            newfile = os.path.join(\"particles_x\", \"toy_images_b.mrcs\")\n        else:\n            raise ValueError(filename)\n\n        new_imgnames.append(\"@\".join([idx, newfile]))\n\n    newstar[\"_rlnImageName\"] = new_imgnames\n    newstarfile = os.path.join(tmpdir, \"new-stack.star\")\n    write_star(newstarfile, newstar, newoptics)\n    src = ImageSource.from_file(newstarfile, datadir=newdatadir_path, lazy=False)\n    assert src.shape == (1000, 30, 30)\n\n    out_star = os.path.join(tmpdir, \"downsampled.star\")\n    parser = argparse.ArgumentParser()\n    downsample.add_args(parser)\n    newoutdir = os.path.join(tmpdir, \"downsampled\")\n    args = [newstarfile, \"-D\", \"12\", \"-o\", out_star, \"--outdir\", newoutdir]\n    if newdatadir:\n        args += [\"--datadir\", newdir]\n    downsample.main(parser.parse_args(args))\n\n    in_imgs = src.images()\n    out_imgs = ImageSource.from_file(out_star, datadir=newoutdir, lazy=False).images()\n    assert out_imgs.shape == (src.n, 12, 12)\n    assert np.isclose(in_imgs.sum(), out_imgs.sum())\n"
  },
  {
    "path": "tests/test_entropy.py",
    "content": "import torch\n\nfrom cryodrgn import lie_tools\n\n\ndef test_so3_entropy():\n    entropy = lie_tools.so3_entropy(\n        w_eps=torch.stack(\n            [torch.tensor([-0.46, -1.54, -1.96]), torch.tensor([1.0, 1.0, 1.0])]\n        ),\n        std=torch.stack(\n            [torch.tensor([2.3407, 1.0999, 1.2962]), torch.tensor([1.0, 1.0, 1.0])]\n        ),\n    )\n    assert torch.allclose(entropy, torch.tensor([5.3786, 3.9993]))\n"
  },
  {
    "path": "tests/test_eval_images.py",
    "content": "import pytest\nimport os\nimport argparse\nfrom cryodrgn.commands import eval_images\n\n\n@pytest.mark.parametrize(\n    \"particles, poses, weights, configs\",\n    [(\"hand\", \"hand-rot\", \"het\", \"het\"), (\"hand\", \"hand-poses\", \"het\", \"het\")],\n    indirect=True,\n)\ndef test_invert_contrast(tmpdir, particles, poses, weights, configs):\n    args = eval_images.add_args(argparse.ArgumentParser()).parse_args(\n        [\n            particles.path,\n            weights.path,\n            \"--config\",\n            configs.path,\n            \"-o\",\n            os.path.join(tmpdir, \"out_eval_images_losses.pkl\"),\n            \"--out-z\",\n            os.path.join(tmpdir, \"out_eval_images_z.pkl\"),\n            \"--poses\",\n            poses.path,\n            \"--log-interval\",\n            \"1\",\n            \"--verbose\",\n        ]\n    )\n    eval_images.main(args)\n"
  },
  {
    "path": "tests/test_fft.py",
    "content": "import numpy as np\nimport numpy.fft\nimport torch\nimport torch.fft\n\n\nimg_np = np.random.random((100, 32, 32))\nimg_torch = torch.tensor(img_np)\n\n\ndef test_fft2():\n    assert np.allclose(torch.fft.fft2(img_torch).cpu().numpy(), numpy.fft.fft2(img_np))\n\n\ndef test_fftn():\n    assert np.allclose(torch.fft.fftn(img_torch).cpu().numpy(), numpy.fft.fftn(img_np))\n\n\ndef test_ifftn():\n    assert np.allclose(\n        torch.fft.ifftn(img_torch).cpu().numpy(), numpy.fft.ifftn(img_np)\n    )\n\n\ndef test_fftshift():\n    assert np.allclose(\n        torch.fft.fftshift(img_torch, dim=(-1, -2)).cpu().numpy(),\n        numpy.fft.fftshift(img_np, axes=(-1, -2)),\n    )\n\n\ndef test_ifftshift():\n    assert np.allclose(\n        torch.fft.ifftshift(img_torch, dim=(-1, -2)).cpu().numpy(),\n        numpy.fft.ifftshift(img_np, axes=(-1, -2)),\n    )\n"
  },
  {
    "path": "tests/test_filter_mrcs.py",
    "content": "import pytest\nimport os\nimport argparse\nimport numpy as np\nimport torch\nfrom cryodrgn.source import ImageSource\nfrom cryodrgn.commands_utils import filter_mrcs\nfrom cryodrgn.utils import save_pkl\n\n\n@pytest.mark.parametrize(\"particles\", [\"toy.mrcs\", \"hand\"], indirect=True)\n@pytest.mark.parametrize(\"ind_size\", [0.02, 0.05, 0.25])\n@pytest.mark.parametrize(\"random_seed\", [88, 99])\ndef test_filter_mrcs(tmpdir, particles, ind_size, random_seed):\n    mrcs_data = ImageSource.from_file(particles.path).images()\n\n    ind_n = int(mrcs_data.shape[0] * ind_size) + 1\n    np.random.seed(random_seed)\n    indices = np.random.randint(0, mrcs_data.shape[0], size=ind_n)\n    test_lbl = \"-\".join(\n        [particles.label, str(ind_n), str(ind_size)[2:], str(random_seed)]\n    )\n    ind_fl = os.path.join(tmpdir, f\"random-indices_{test_lbl}.pkl\")\n    save_pkl(indices, ind_fl)\n\n    out_fl = os.path.join(tmpdir, f\"projections-filtered_{test_lbl}.mrc\")\n    args = argparse.ArgumentParser()\n    filter_mrcs.add_args(args)\n    filter_mrcs.main(args.parse_args([particles.path, \"--ind\", ind_fl, \"-o\", out_fl]))\n\n    new_data = ImageSource.from_file(out_fl).images()\n    assert torch.allclose(new_data[:], mrcs_data[indices])\n"
  },
  {
    "path": "tests/test_filter_pkl.py",
    "content": "import pytest\nimport os\nimport argparse\nimport numpy as np\nfrom cryodrgn.commands_utils import filter_pkl, concat_pkls\nfrom cryodrgn.utils import load_pkl, save_pkl\n\n\n@pytest.mark.parametrize(\"total_size\", [100, 1000])\n@pytest.mark.parametrize(\"ind_size\", [10, 20, 80])\n@pytest.mark.parametrize(\"selected_size\", [4.2, 6.1])\n@pytest.mark.parametrize(\"random_seed\", [88, 99])\ndef test_select_clusters(tmpdir, total_size, ind_size, selected_size, random_seed):\n    np.random.seed(random_seed)\n    indices = np.random.randint(ind_size, size=total_size)\n    test_lbl = \"-\".join(\n        [str(total_size), str(ind_size), str(selected_size), str(random_seed)]\n    )\n    ind_fl = os.path.join(tmpdir, f\"indices_{test_lbl}.pik\")\n    save_pkl(indices, ind_fl)\n\n    # 42 selected 0-indexed positions in [0, 99]\n    selected_positions = np.random.randint(\n        total_size, size=int(selected_size * ind_size)\n    )\n    sel_fl = os.path.join(tmpdir, f\"selected-positions_{test_lbl}.pik\")\n    save_pkl(selected_positions, sel_fl)\n\n    out_fl = os.path.join(tmpdir, f\"filtered-indices_{test_lbl}.pkl\")\n    parser = argparse.ArgumentParser()\n    filter_pkl.add_args(parser)\n    args = parser.parse_args([ind_fl, \"--ind\", sel_fl, \"-o\", out_fl])\n    filter_pkl.main(args)\n\n    # Indices values corresponding to the selected positions\n    x = load_pkl(out_fl)\n    assert np.allclose(x, indices[selected_positions])\n\n\n@pytest.mark.parametrize(\"ctf\", [\"CTF-Test\"], indirect=True)\n@pytest.mark.parametrize(\n    \"ind1, ind2\", [([13, 21, 71], [1, 2, 3]), ([5, 10, 15], [4, 5, 6])]\n)\ndef test_filter_ctf_pkl(tmpdir, ctf, ind1, ind2):\n    ind1_fl = os.path.join(tmpdir, \"ind1.pkl\")\n    save_pkl(ind1, ind1_fl)\n    ind2_fl = os.path.join(tmpdir, \"ind2.pkl\")\n    save_pkl(ind2, ind2_fl)\n    out_pkl1 = os.path.join(tmpdir, \"filtered-ctf1.pkl\")\n    out_pkl2 = os.path.join(tmpdir, \"filtered-ctf2.pkl\")\n\n    parser = argparse.ArgumentParser()\n    filter_pkl.add_args(parser)\n    args = parser.parse_args([ctf.path, \"--ind\", ind1_fl, \"-o\", out_pkl1])\n    filter_pkl.main(args)\n    args = parser.parse_args([ctf.path, \"--ind\", ind2_fl, \"-o\", out_pkl2])\n    filter_pkl.main(args)\n\n    ctf_params = load_pkl(ctf.path)\n    x1, x2 = load_pkl(out_pkl1), load_pkl(out_pkl2)\n    assert isinstance(x1, np.ndarray)\n    assert x1.shape == (len(ind1), ctf_params.shape[1])\n    assert isinstance(x2, np.ndarray)\n    assert x2.shape == (len(ind2), ctf_params.shape[1])\n\n    concat_pkl = os.path.join(tmpdir, \"concat-ctf.pkl\")\n    parser = argparse.ArgumentParser()\n    concat_pkls.add_args(parser)\n    args = parser.parse_args([out_pkl1, out_pkl2, \"-o\", concat_pkl])\n    concat_pkls.main(args)\n    x = load_pkl(concat_pkl)\n    assert isinstance(x, np.ndarray)\n    assert x.shape == (len(ind1) + len(ind2), ctf_params.shape[1])\n\n    assert np.allclose(x, np.concatenate([x1, x2]))\n\n\n@pytest.mark.parametrize(\"poses\", [\"toy-poses\"], indirect=True)\n@pytest.mark.parametrize(\n    \"ind1, ind2\", [([10, 20, 80], [1, 2, 3]), ([5, 10, 15], [4, 5, 6])]\n)\ndef test_filter_pose_pkl(tmpdir, poses, ind1, ind2):\n    ind1_fl = os.path.join(tmpdir, \"ind1.pkl\")\n    save_pkl(ind1, ind1_fl)\n    ind2_fl = os.path.join(tmpdir, \"ind2.pkl\")\n    save_pkl(ind2, ind2_fl)\n    out_pkl1 = os.path.join(tmpdir, \"filtered-pose1.pkl\")\n    out_pkl2 = os.path.join(tmpdir, \"filtered-pose2.pkl\")\n\n    parser = argparse.ArgumentParser()\n    filter_pkl.add_args(parser)\n    args = parser.parse_args([poses.path, \"--ind\", ind1_fl, \"-o\", out_pkl1])\n    filter_pkl.main(args)\n    args = parser.parse_args([poses.path, \"--ind\", ind2_fl, \"-o\", out_pkl2])\n    filter_pkl.main(args)\n\n    x1, x2 = load_pkl(out_pkl1), load_pkl(out_pkl2)\n    assert isinstance(x1, tuple)\n    assert len(x1) == 2\n    assert x1[0].shape == (len(ind1), 3, 3)\n    assert x1[1].shape == (len(ind1), 2)\n    assert isinstance(x2, tuple)\n    assert len(x2) == 2\n    assert x2[0].shape == (len(ind2), 3, 3)\n    assert x2[1].shape == (len(ind2), 2)\n\n    concat_pkl = os.path.join(tmpdir, \"concat-pose.pkl\")\n    parser = argparse.ArgumentParser()\n    concat_pkls.add_args(parser)\n    args = parser.parse_args([out_pkl1, out_pkl2, \"-o\", concat_pkl])\n    concat_pkls.main(args)\n    x = load_pkl(concat_pkl)\n    assert isinstance(x, tuple)\n    assert len(x) == 2\n    assert x[0].shape == (len(ind1) + len(ind2), 3, 3)\n    assert x[1].shape == (len(ind1) + len(ind2), 2)\n\n    assert np.allclose(x[0], np.concatenate([x1[0], x2[0]]))\n    assert np.allclose(x[1], np.concatenate([x1[1], x2[1]]))\n"
  },
  {
    "path": "tests/test_flip_hand.py",
    "content": "import pytest\nimport os\nimport shutil\nimport numpy as np\nfrom cryodrgn.source import ImageSource\nfrom cryodrgn.mrcfile import parse_mrc\nfrom cryodrgn.utils import run_command\n\n\n@pytest.mark.parametrize(\"volume\", [\"toy\", \"hand\"], indirect=True)\ndef test_output(tmpdir, volume):\n    \"\"\"Try different ways of specifying the output file.\"\"\"\n\n    vol_file = os.path.join(tmpdir, \"hand-vol.mrc\")\n    shutil.copyfile(volume.path, vol_file)\n    flipped_file = os.path.join(\n        tmpdir, os.path.basename(vol_file).replace(\".mrc\", \"_flipped.mrc\")\n    )\n\n    out, err = run_command(f\"cryodrgn_utils flip_hand {vol_file}\")\n    assert err == \"\"\n\n    mrcs_data, _ = parse_mrc(vol_file)\n    flipped_data, _ = parse_mrc(flipped_file)\n    assert np.allclose(flipped_data, mrcs_data[::-1])\n\n    flipped_file = os.path.join(\n        tmpdir, \"vols\", os.path.basename(vol_file).replace(\".mrc\", \"_flipped.mrc\")\n    )\n\n    out, err = run_command(f\"cryodrgn_utils flip_hand {vol_file} -o {flipped_file}\")\n    assert err == \"\"\n\n    mrcs_data, _ = parse_mrc(vol_file)\n    flipped_data, _ = parse_mrc(flipped_file)\n    assert np.allclose(flipped_data, mrcs_data[::-1])\n\n\n@pytest.mark.parametrize(\"volume\", [\"hand\"], indirect=True)\ndef test_mrc_file(tmpdir, volume):\n    flipped_file = os.path.join(\n        tmpdir, os.path.basename(volume.path).replace(\".mrc\", \"_flipped.mrc\")\n    )\n\n    out, err = run_command(f\"cryodrgn_utils flip_hand {volume.path} -o {flipped_file}\")\n    assert err == \"\"\n\n    mrcs_data, _ = parse_mrc(volume.path)\n    flipped_data, _ = parse_mrc(flipped_file)\n    assert np.allclose(flipped_data, mrcs_data[::-1])\n\n\n@pytest.mark.parametrize(\"volume\", [\"toy\"], indirect=True)\ndef test_image_source(tmpdir, volume):\n    flipped_file = os.path.join(\n        tmpdir, os.path.basename(volume.path).replace(\".mrc\", \"_flipped.mrc\")\n    )\n\n    out, err = run_command(f\"cryodrgn_utils flip_hand {volume.path} -o {flipped_file}\")\n    assert err == \"\"\n\n    mrcs_data = ImageSource.from_file(volume.path).images()\n    flipped_data = ImageSource.from_file(flipped_file).images()\n    # torch doesn't let us use a -ve stride, hence the conversion below\n    assert np.allclose(np.array(flipped_data.cpu()), np.array(mrcs_data.cpu())[::-1])\n"
  },
  {
    "path": "tests/test_fsc.py",
    "content": "\"\"\"Unit tests of the cryodrgn fsc command.\"\"\"\nimport pandas as pd\nimport pytest\nimport os\nimport numpy as np\nfrom cryodrgn.utils import run_command\n\n\n@pytest.mark.parametrize(\n    \"train_dir\",\n    [{\"train_cmd\": \"train_nn\", \"epochs\": 5, \"seed\": 1030}],\n    indirect=True,\n)\ndef test_fidelity(trained_dir) -> None:\n    \"\"\"Are two volumes produced through reconstruction are correctly compared?\"\"\"\n\n    vol_file1 = os.path.join(trained_dir.outdir, \"reconstruct.1.mrc\")\n    vol_file2 = os.path.join(trained_dir.outdir, \"reconstruct.5.mrc\")\n    out, err = run_command(f\"cryodrgn_utils fsc {vol_file1} {vol_file2}\")\n    assert err == \"\"\n\n    assert np.array_equal(\n        np.array(out.split(\"\\n\")[5].split(), dtype=\"float\"),\n        np.array([0.0, 1.0]),\n    )\n    assert np.array_equal(\n        np.array(out.split(\"\\n\")[7].split(), dtype=\"float\"),\n        np.array([0.0312, 0.8930]),\n    )\n\n    assert out.split(\"\\n\")[1].split()[-3] == \"FSC=0.5:\"\n    assert round(float(out.split(\"\\n\")[1].split()[-2]), 3) == 2.065\n    assert out.split(\"\\n\")[2].split()[-3] == \"FSC=0.143:\"\n    assert round(float(out.split(\"\\n\")[1].split()[-2]), 3) == 2.065\n\n    assert (\n        round(\n            sum(float(x) for x in out.split() if x[:2] == \"0.\" and x[-1].isnumeric()),\n            3,\n        )\n        == 34.584\n    )\n    assert len(out.split(\"\\n\")) == 39\n\n\n@pytest.mark.parametrize(\n    \"train_dir\",\n    [\n        {\"dataset\": \"hand\", \"train_cmd\": \"train_nn\", \"epochs\": 3, \"seed\": 2456},\n        {\"dataset\": \"toy\", \"train_cmd\": \"train_nn\", \"epochs\": 3, \"seed\": 2456},\n    ],\n    indirect=True,\n)\n@pytest.mark.parametrize(\"epochs\", [(1, 2), (1, 3), (2, 3)])\ndef test_output_file(trained_dir, epochs: tuple[int, int]) -> None:\n    \"Is an output file containing calculated FSCs correctly produced?\"\n\n    vol_file1 = os.path.join(trained_dir.outdir, f\"reconstruct.{epochs[0]}.mrc\")\n    vol_file2 = os.path.join(trained_dir.outdir, f\"reconstruct.{epochs[1]}.mrc\")\n    fsc_file = os.path.join(trained_dir.outdir, \"fsc.txt\")\n\n    out0, err = run_command(f\"cryodrgn_utils fsc {vol_file1} {vol_file2}\")\n    assert err == \"\"\n    assert out0.split(\"\\n\")[1].split()[-3] == \"FSC=0.5:\"\n    assert out0.split(\"\\n\")[2].split()[-3] == \"FSC=0.143:\"\n\n    out, err = run_command(f\"cryodrgn_utils fsc {vol_file1} {vol_file2} -o {fsc_file}\")\n    assert err == \"\"\n\n    fsc_vals = pd.read_csv(fsc_file, dtype=float, sep=\" \")\n    assert fsc_vals.shape[0] * 2 + 34 == len(out0.split())\n    for i, (_, (res_val, fsc_val)) in enumerate(fsc_vals.iterrows()):\n        assert round(res_val, 4) == round(float(out0.split()[34 + 2 * i]), 6)\n        assert round(fsc_val, 4) == round(float(out0.split()[35 + 2 * i]), 6)\n\n\n@pytest.mark.parametrize(\n    \"train_dir\",\n    [\n        {\"dataset\": \"toy\", \"train_cmd\": \"train_nn\", \"epochs\": 5, \"seed\": 2456},\n    ],\n    indirect=True,\n)\n@pytest.mark.parametrize(\"epochs\", [(2, 3), (4, 5)])\ndef test_apply_mask(trained_dir, epochs: tuple[int, int]) -> None:\n    \"\"\"Are FSCs calculated correctly when a filtering mask is applied?\"\"\"\n\n    vol_file1 = os.path.join(trained_dir.outdir, f\"reconstruct.{epochs[0]}.mrc\")\n    vol_file2 = os.path.join(trained_dir.outdir, f\"reconstruct.{epochs[1]}.mrc\")\n    mask_file = os.path.join(trained_dir.outdir, \"mask.mrc\")\n\n    out, err = run_command(f\"cryodrgn_utils gen_mask {vol_file1} {mask_file} --dist 3\")\n    assert err == \"\"\n    assert float(out.split(\"\\n\")[0].split(\"Threshold=\")[1]) < 0.16\n\n    out, err = run_command(\n        f\"cryodrgn_utils fsc {vol_file1} {vol_file2} --mask {mask_file}\"\n    )\n    assert err == \"\"\n\n    assert out.split(\"\\n\")[1].split()[-3] == \"FSC=0.5:\"\n    assert out.split(\"\\n\")[2].split()[-3] == \"FSC=0.143:\"\n    assert round(float(out.split(\"\\n\")[10].split()[0]), 3) == 0.167\n    assert 0.97 < float(out.split(\"\\n\")[10].split()[1]) < 0.99\n\n\n@pytest.mark.parametrize(\n    \"train_dir\",\n    [\n        {\"dataset\": \"toy\", \"train_cmd\": \"train_nn\", \"epochs\": 4, \"seed\": 2456},\n    ],\n    indirect=True,\n)\ndef test_apply_phase_randomization(trained_dir) -> None:\n    \"\"\"Are FSCs calculated correctly when phase randomization is applied?\"\"\"\n\n    vol_file1 = os.path.join(trained_dir.outdir, \"reconstruct.2.mrc\")\n    vol_file2 = os.path.join(trained_dir.outdir, \"reconstruct.3.mrc\")\n\n    out, err = run_command(f\"cryodrgn_utils fsc {vol_file1} {vol_file2} --corrected 16\")\n    assert err == \"\"\n    assert out.split(\"\\n\")[1].split()[-3] == \"FSC=0.5:\"\n    assert out.split(\"\\n\")[2].split()[-3] == \"FSC=0.143:\"\n    assert round(float(out.split(\"\\n\")[10].split()[0]), 3) == 0.167\n    assert 0.95 < float(out.split(\"\\n\")[10].split()[1])\n\n\n@pytest.mark.parametrize(\n    \"train_dir\",\n    [\n        {\"dataset\": \"toy\", \"train_cmd\": \"train_nn\", \"epochs\": 4, \"seed\": 1011},\n    ],\n    indirect=True,\n)\ndef test_use_cryosparc_correction(trained_dir) -> None:\n    \"\"\"Are FSCs calculated correctly when CryoSPARC-style correction is applied?\"\"\"\n\n    vol_file1 = os.path.join(trained_dir.outdir, \"reconstruct.2.mrc\")\n    vol_file2 = os.path.join(trained_dir.outdir, \"reconstruct.3.mrc\")\n    ref_vol = os.path.join(trained_dir.outdir, \"reconstruct.4.mrc\")\n    mask_file = os.path.join(trained_dir.outdir, \"mask.mrc\")\n\n    out, err = run_command(\n        f\"cryodrgn_utils fsc {vol_file1} {vol_file2} --ref-volume {ref_vol} \"\n    )\n    assert err == \"\"\n    assert out.split(\"\\n\")[8].split()[-3] == \"FSC=0.5:\"\n    assert out.split(\"\\n\")[9].split()[-3] == \"FSC=0.143:\"\n    assert float(out.split(\"\\n\")[14].split()[0]) == 0.067\n    fsc_base = float(out.split(\"\\n\")[15].split()[3])\n\n    out, err = run_command(\n        f\"cryodrgn_utils gen_mask {vol_file1} {mask_file} --dist 6 --dilate 6\"\n    )\n    assert err == \"\"\n    assert round(float(out.split(\"\\n\")[0].split(\"Threshold=\")[1]), 4) == 0.1266\n    out, err = run_command(\n        f\"cryodrgn_utils fsc {vol_file1} {vol_file2} \"\n        f\"--ref-volume {ref_vol} --mask {mask_file}\"\n    )\n    assert err == \"\"\n    assert out.split(\"\\n\")[5].split()[-3] == \"FSC=0.5:\"\n    assert out.split(\"\\n\")[6].split()[-3] == \"FSC=0.143:\"\n    assert float(out.split(\"\\n\")[11].split()[0]) == 0.067\n\n    assert fsc_base == float(out.split(\"\\n\")[12].split()[3])\n\n\n@pytest.mark.parametrize(\n    \"train_dir\",\n    [\n        {\"dataset\": \"toy\", \"train_cmd\": \"train_nn\", \"epochs\": 4, \"seed\": 2456},\n    ],\n    indirect=True,\n)\n@pytest.mark.parametrize(\"epochs\", [(3, 4)])\ndef test_plotting(trained_dir, epochs: tuple[int, int]) -> None:\n    \"\"\"Are FSC plots produced as expected and saved to the correct location?\"\"\"\n\n    vol_file1 = os.path.join(trained_dir.outdir, f\"reconstruct.{epochs[0]}.mrc\")\n    vol_file2 = os.path.join(trained_dir.outdir, f\"reconstruct.{epochs[1]}.mrc\")\n    plot_file = \"fsc-plot.png\"\n    if os.path.exists(plot_file):\n        os.unlink(plot_file)\n\n    out, err = run_command(f\"cryodrgn_utils fsc {vol_file1} {vol_file2} -p\")\n    assert err == \"\"\n    assert os.path.exists(plot_file)\n    os.unlink(plot_file)\n\n    plot_file = os.path.join(trained_dir.outdir, \"fsc-compare.png\")\n    if os.path.exists(plot_file):\n        os.unlink(plot_file)\n    out, err = run_command(f\"cryodrgn_utils fsc {vol_file1} {vol_file2} -p {plot_file}\")\n    assert err == \"\"\n    assert os.path.exists(plot_file)\n    os.unlink(plot_file)\n\n    fsc_file = os.path.join(trained_dir.outdir, \"fsc.txt\")\n    out, err = run_command(\n        f\"cryodrgn_utils fsc {vol_file1} {vol_file2} -o {fsc_file} -p\"\n    )\n    assert err == \"\"\n    assert os.path.exists(fsc_file.replace(\".txt\", \".png\"))\n"
  },
  {
    "path": "tests/test_graph_traversal.py",
    "content": "import pytest\nimport os.path\nfrom cryodrgn.utils import run_command\n\n\ndef test_fidelity_small(tmpdir):\n    zvals_fl = os.path.join(pytest.DATADIR, \"zvals_het-2_1k.pkl\")\n    outtxt_fl = tmpdir / \"z-path.txt\"\n    outind_fl = tmpdir / \"z-path-indices.txt\"\n    out, err = run_command(\n        f\"cryodrgn graph_traversal {zvals_fl} --anchors 50 100 \"\n        f\"--max-neighbors=30 --avg-neighbors=10 \"\n        f\"--outtxt {outtxt_fl} --outind {outind_fl} --verbose\"\n    )\n    assert err == \"\"\n\n    assert outtxt_fl.isfile()\n    assert outind_fl.isfile()\n    assert \"\\n\".join(out.strip().split(\"\\n\")[1:6] + out.strip().split(\"\\n\")[7:-4]) == (\n        \"Working on images 0-1000\\n\"\n        \"Working on images 1000-1319\\n\"\n        \"Max dist between neighbors: 0.1022  (to enforce average of 10.0 neighbors)\\n\"\n        \"Total path distance 50->100: 0.8441\\n\"\n        \" Euclidean distance 50->100: 0.7868\\n\"\n        \"ind\tz1\tz2\tdist\\n\"\n        \"50(a)\t-1.974\t-0.253\t0.0\\n\"\n        \"22\t-1.908\t-0.18\t0.099\\n\"\n        \"1310\t-1.838\t-0.149\t0.076\\n\"\n        \"1047\t-1.745\t-0.124\t0.096\\n\"\n        \"1093\t-1.673\t-0.145\t0.075\\n\"\n        \"857\t-1.59\t-0.119\t0.087\\n\"\n        \"159\t-1.488\t-0.114\t0.102\\n\"\n        \"1215\t-1.44\t-0.074\t0.063\\n\"\n        \"157\t-1.378\t-0.068\t0.062\\n\"\n        \"1006\t-1.325\t-0.083\t0.055\\n\"\n        \"672\t-1.265\t-0.089\t0.06\\n\"\n        \"100(a)\t-1.216\t-0.04\t0.069\"\n    )\n\n\ndef test_fidelity_medium(tmpdir):\n    zvals_fl = os.path.join(pytest.DATADIR, \"zvals_het-2_1k.pkl\")\n    outtxt_fl = tmpdir / \"z-path.txt\"\n    outind_fl = tmpdir / \"z-path-indices.txt\"\n    out, err = run_command(\n        f\"cryodrgn graph_traversal {zvals_fl} --anchors 50 100 \"\n        f\"--max-neighbors=50 --avg-neighbors=20 \"\n        f\"--outtxt {outtxt_fl} --outind {outind_fl} --verbose\"\n    )\n    assert err == \"\"\n\n    assert outtxt_fl.isfile()\n    assert outind_fl.isfile()\n    assert \"\\n\".join(out.strip().split(\"\\n\")[1:6] + out.strip().split(\"\\n\")[7:-4]) == (\n        \"Working on images 0-1000\\n\"\n        \"Working on images 1000-1319\\n\"\n        \"Max dist between neighbors: 0.149  (to enforce average of 20.0 neighbors)\\n\"\n        \"Total path distance 50->100: 0.808\\n\"\n        \" Euclidean distance 50->100: 0.7868\\n\"\n        \"ind\tz1\tz2\tdist\\n\"\n        \"50(a)\t-1.974\t-0.253\t0.0\\n\"\n        \"22\t-1.908\t-0.18\t0.099\\n\"\n        \"1310\t-1.838\t-0.149\t0.076\\n\"\n        \"1047\t-1.745\t-0.124\t0.096\\n\"\n        \"1069\t-1.638\t-0.093\t0.111\\n\"\n        \"688\t-1.492\t-0.084\t0.147\\n\"\n        \"913\t-1.35\t-0.061\t0.144\\n\"\n        \"100(a)\t-1.216\t-0.04\t0.135\"\n    )\n\n\n@pytest.mark.parametrize(\"ind1, ind2\", [(50, 1500), (75, 1300)])\ndef test_no_path(tmpdir, ind1, ind2):\n    zvals_fl = os.path.join(pytest.DATADIR, \"zvals_het-8_4k.pkl\")\n    outtxt_fl = tmpdir / \"z-path.txt\"\n    outind_fl = tmpdir / \"z-path-indices.txt\"\n    out, err = run_command(\n        f\"cryodrgn graph_traversal {zvals_fl} --anchors {ind1} {ind2} \"\n        f\"--max-neighbors=7 --avg-neighbors=3 \"\n        f\"--outtxt {outtxt_fl} --outind {outind_fl} --verbose\"\n    )\n    assert err == \"\"\n\n    assert not outtxt_fl.isfile()\n    assert not outind_fl.isfile()\n    assert out.strip().endswith(f\"Could not find a {ind1}->{ind2} path!\")\n\n\ndef test_fidelity_large(tmpdir):\n    zvals_fl = os.path.join(pytest.DATADIR, \"zvals_het-8_4k.pkl\")\n    outtxt_fl = tmpdir / \"z-path.txt\"\n    outind_fl = tmpdir / \"z-path-indices.txt\"\n    out, err = run_command(\n        f\"cryodrgn graph_traversal {zvals_fl} --anchors 2020 3030 4040 \"\n        f\"--max-neighbors=10 --avg-neighbors=5 \"\n        f\"--outtxt {outtxt_fl} --outind {outind_fl} --verbose\"\n    )\n    assert err == \"\"\n\n    assert outtxt_fl.isfile()\n    assert outind_fl.isfile()\n    assert \"\\n\".join(\n        out.strip().split(\"\\n\")[1:11] + out.strip().split(\"\\n\")[12:-4]\n    ) == (\n        \"Working on images 0-1000\\n\"\n        \"Working on images 1000-2000\\n\"\n        \"Working on images 2000-3000\\n\"\n        \"Working on images 3000-4000\\n\"\n        \"Working on images 4000-4549\\n\"\n        \"Max dist between neighbors: 0.7912  (to enforce average of 5.0 neighbors)\\n\"\n        \"Total path distance 2020->3030: 2.409\\n\"\n        \" Euclidean distance 2020->3030: 1.528\\n\"\n        \"Total path distance 3030->4040: 5.141\\n\"\n        \" Euclidean distance 3030->4040: 2.689\\n\"\n        \"ind\tz1\tz2\tz3\tz4\tz5\tz6\tz7\tz8\tdist\\n\"\n        \"2020(a)\t-2.132\t-0.063\t1.11\t-0.422\t0.539\t-0.169\t0.187\t0.2\t0.0\\n\"\n        \"4117\t-2.108\t-0.115\t0.939\t-0.465\t0.325\t-0.154\t0.233\t0.362\t0.33\\n\"\n        \"1402\t-2.112\t-0.019\t0.621\t-0.615\t0.335\t-0.056\t0.212\t0.313\t0.381\\n\"\n        \"3480\t-2.397\t-0.137\t0.157\t-0.524\t0.249\t0.077\t0.217\t0.397\t0.592\\n\"\n        \"1106\t-2.582\t-0.053\t0.102\t-0.193\t0.13\t-0.047\t0.112\t0.787\t0.589\\n\"\n        \"3030(a)\t-2.616\t-0.06\t0.14\t-0.064\t0.302\t-0.009\t-0.263\t1.064\t0.517\\n\"\n        \"3824\t-2.964\t0.082\t0.12\t0.006\t0.236\t-0.04\t0.058\t0.897\t0.532\\n\"\n        \"3792\t-2.583\t0.124\t0.149\t0.28\t0.277\t-0.021\t-0.056\t0.297\t0.773\\n\"\n        \"707\t-2.553\t0.09\t-0.191\t0.354\t0.394\t0.041\t-0.06\t0.151\t0.402\\n\"\n        \"41\t-2.401\t0.274\t-0.211\t0.807\t0.234\t0.043\t0.219\t0.074\t0.609\\n\"\n        \"3210\t-2.249\t0.17\t-0.605\t0.652\t-0.1\t0.091\t0.0\t0.073\t0.612\\n\"\n        \"2257\t-2.236\t-0.028\t-0.886\t0.829\t-0.059\t0.198\t0.012\t0.218\t0.43\\n\"\n        \"392\t-2.491\t0.09\t-1.328\t0.768\t0.05\t-0.031\t-0.019\t0.383\t0.609\\n\"\n        \"301\t-2.669\t0.139\t-1.748\t0.938\t-0.215\t-0.042\t-0.187\t0.528\t0.599\\n\"\n        \"4040(a)\t-2.531\t0.15\t-2.177\t0.769\t-0.414\t-0.053\t-0.064\t0.315\t0.575\"\n    )\n"
  },
  {
    "path": "tests/test_integration.py",
    "content": "\"\"\"Integration tests of ab initio reconstruction and downstream analyses.\n\nNote that the training done here has unrealistically low parameter values to allow the\ntests to run in any environment in a reasonable amount of time with or without GPUs.\n\n\"\"\"\nimport pytest\nimport os\nimport shutil\nimport argparse\nimport pickle\nimport nbformat\nfrom nbconvert.preprocessors import ExecutePreprocessor\nimport numpy as np\nimport torch\n\nfrom cryodrgn.commands import (\n    analyze,\n    backproject_voxel,\n    downsample,\n    parse_ctf_star,\n    parse_pose_star,\n    train_vae,\n)\nfrom cryodrgn.commands_utils import write_star\nfrom cryodrgn.source import ImageSource\nfrom cryodrgn.dataset import TiltSeriesData\nimport cryodrgn.utils\n\n\n@pytest.mark.parametrize(\"particles\", [\"toy.mrcs\"], indirect=True)\n@pytest.mark.parametrize(\"poses\", [\"toy-poses\"], indirect=True)\n@pytest.mark.parametrize(\"ctf\", [\"CTF-Test\"], indirect=True, ids=[\"with.CTF\"])\n@pytest.mark.parametrize(\n    \"indices\",\n    [None, \"first-100\", \"random-100\"],\n    indirect=True,\n    ids=[\"no.indices\", \"ind.first.100\", \"ind.random.100\"],\n)\nclass TestIterativeFiltering:\n    def get_outdir(self, tmpdir_factory, particles, indices, poses, ctf):\n        dirname = os.path.join(\n            \"IterativeFiltering\", particles.label, indices.label, poses.label, ctf.label\n        )\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n\n        return odir\n\n    def test_train_model(self, tmpdir_factory, particles, poses, ctf, indices):\n        \"\"\"Train the initial heterogeneous model without any manual filters.\"\"\"\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, poses, ctf)\n        args = [\n            particles.path,\n            \"-o\",\n            outdir,\n            \"--ctf\",\n            ctf.path,\n            \"--num-epochs\",\n            \"10\",\n            \"--poses\",\n            poses.path,\n            \"--zdim\",\n            \"4\",\n            \"--tdim\",\n            \"64\",\n            \"--enc-dim\",\n            \"64\",\n            \"--dec-dim\",\n            \"64\",\n            \"--pe-type\",\n            \"gaussian\",\n            \"--no-amp\",\n        ]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n\n        parser = argparse.ArgumentParser()\n        train_vae.add_args(parser)\n        train_vae.main(parser.parse_args(args))\n\n    def test_analyze(self, tmpdir_factory, particles, poses, ctf, indices):\n        \"\"\"Produce standard analyses for the final epoch.\"\"\"\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, poses, ctf)\n        assert os.path.exists(\n            os.path.join(outdir, \"weights.9.pkl\")\n        ), \"Upstream tests have failed!\"\n\n        parser = argparse.ArgumentParser()\n        analyze.add_args(parser)\n        args = parser.parse_args(\n            [\n                outdir,\n                \"9\",  # Epoch number to analyze - 0-indexed\n                \"--pc\",\n                \"2\",  # Number of principal component traversals to generate\n                \"--ksample\",\n                \"10\",  # Number of kmeans samples to generate\n                \"--vol-start-index\",\n                \"1\",\n            ]\n        )\n        analyze.main(args)\n        assert os.path.exists(os.path.join(outdir, \"analyze.9\"))\n\n    @pytest.mark.parametrize(\n        \"nb_lbl\", [\"cryoDRGN_figures\", \"cryoDRGN_filtering\", \"cryoDRGN_viz\"]\n    )\n    def test_notebooks(self, tmpdir_factory, particles, poses, ctf, indices, nb_lbl):\n        \"\"\"Execute the demonstration Jupyter notebooks produced by analysis.\"\"\"\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, poses, ctf)\n        orig_cwd = os.path.abspath(os.getcwd())\n        os.chdir(os.path.join(outdir, \"analyze.9\"))\n        assert os.path.exists(f\"{nb_lbl}.ipynb\"), \"Upstream tests have failed!\"\n\n        with open(f\"{nb_lbl}.ipynb\") as ff:\n            nb_in = nbformat.read(ff, nbformat.NO_CONVERT)\n\n        ExecutePreprocessor(timeout=60, kernel_name=\"python3\").preprocess(nb_in)\n        os.chdir(orig_cwd)\n\n    def test_refiltering(self, tmpdir_factory, particles, poses, ctf, indices):\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, poses, ctf)\n        ind_keep_fl = [fl for fl in os.listdir(outdir) if fl[:9] == \"ind_keep.\"]\n\n        if (\n            not ind_keep_fl\n            or int(ind_keep_fl[0].split(\".\")[1].split(\"_particles\")[0]) < 20\n        ):\n            ind_keep_fl = [fl for fl in os.listdir(outdir) if fl[:8] == \"ind_bad.\"][0]\n        else:\n            ind_keep_fl = ind_keep_fl[0]\n\n        ind_keep_fl = os.path.join(outdir, ind_keep_fl)\n        args = [\n            particles.path,\n            \"-o\",\n            outdir,\n            \"--ctf\",\n            ctf.path,\n            \"--ind\",\n            ind_keep_fl,\n            \"--num-epochs\",\n            \"5\",\n            \"--poses\",\n            poses.path,\n            \"--zdim\",\n            \"4\",\n            \"--tdim\",\n            \"64\",\n            \"--enc-dim\",\n            \"64\",\n            \"--dec-dim\",\n            \"64\",\n            \"--pe-type\",\n            \"gaussian\",\n            \"--no-amp\",\n        ]\n        parser = argparse.ArgumentParser()\n        train_vae.add_args(parser)\n        train_vae.main(parser.parse_args(args))\n\n        shutil.rmtree(outdir)\n\n\n@pytest.mark.parametrize(\"particles\", [\"toy.star\"], indirect=True)\n@pytest.mark.parametrize(\"datadir\", [\"default-datadir\"], indirect=True)\nclass TestParseWriteStar:\n    def get_outdir(self, tmpdir_factory, particles, datadir):\n        dirname = os.path.join(\"ParseWriteStar\", particles.label, datadir.label)\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n\n        return odir\n\n    def test_parse_ctf_star(self, tmpdir_factory, particles, datadir):\n        outdir = self.get_outdir(tmpdir_factory, particles, datadir)\n        out_fl = os.path.join(\n            outdir, f\"ctf_{os.path.splitext(os.path.basename(particles.path))[0]}.pkl\"\n        )\n\n        parser = argparse.ArgumentParser()\n        parse_ctf_star.add_args(parser)\n        args = parser.parse_args(\n            [particles.path, \"-o\", out_fl, \"-D\", \"30\", \"--Apix\", \"1\"]\n        )\n        parse_ctf_star.main(args)\n\n        with open(out_fl, \"rb\") as f:\n            out_ctf = pickle.load(f)\n\n        assert out_ctf.shape == (1000, 9)\n        assert np.allclose(out_ctf[:, 0], 30)  # D\n        assert np.allclose(out_ctf[:, 1], 1.0)  # Apix\n\n    @pytest.mark.parametrize(\n        \"indices\",\n        [None, \"first-100\", \"random-100\"],\n        indirect=True,\n        ids=[\"no.indices\", \"ind.first.100\", \"ind.random.100\"],\n    )\n    @pytest.mark.parametrize(\"poses\", [None, \"toy-poses\"], indirect=True)\n    def test_write_star_from_mrcs(\n        self, tmpdir_factory, particles, datadir, indices, poses\n    ):\n        outdir = self.get_outdir(tmpdir_factory, particles, datadir)\n        out_fl = os.path.join(outdir, f\"written_{indices.label}_{poses.label}.star\")\n        parsed_ctf = os.path.join(\n            outdir, f\"ctf_{os.path.splitext(os.path.basename(particles.path))[0]}.pkl\"\n        )\n        assert os.path.exists(parsed_ctf), \"Upstream tests have failed!\"\n\n        parser = argparse.ArgumentParser()\n        write_star.add_args(parser)\n        args = [\n            os.path.join(pytest.DATADIR, \"toy_projections.mrcs\"),\n            \"--ctf\",\n            parsed_ctf,\n            \"-o\",\n            out_fl,\n        ]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n        if poses.path is not None:\n            args += [\"--poses\", poses.path]\n\n        write_star.main(parser.parse_args(args))\n        data = ImageSource.from_file(out_fl, lazy=False, datadir=datadir.path).images()\n        assert isinstance(data, torch.Tensor)\n        assert data.shape == (1000 if indices.path is None else 100, 30, 30)\n\n    @pytest.mark.parametrize(\"indices\", [None], indirect=True)\n    @pytest.mark.parametrize(\"poses\", [\"toy-poses\"], indirect=True)\n    def test_parse_pose(self, tmpdir_factory, particles, datadir, indices, poses):\n        outdir = self.get_outdir(tmpdir_factory, particles, datadir)\n        star_in = os.path.join(outdir, f\"written_{indices.label}_{poses.label}.star\")\n        out_fl = os.path.join(outdir, \"test_pose.pkl\")\n        assert os.path.exists(star_in), \"Upstream tests have failed!\"\n\n        parser = argparse.ArgumentParser()\n        parse_pose_star.add_args(parser)\n        parse_pose_star.main(parser.parse_args([star_in, \"-D\", \"30\", \"-o\", out_fl]))\n\n        out_poses = cryodrgn.utils.load_pkl(out_fl)\n        assert isinstance(out_poses, tuple)\n        assert len(out_poses) == 2\n        assert isinstance(out_poses[0], np.ndarray)\n        assert isinstance(out_poses[1], np.ndarray)\n        assert out_poses[0].shape == (1000, 3, 3)\n        assert out_poses[1].shape == (1000, 2)\n\n        old_poses = cryodrgn.utils.load_pkl(poses.path)\n        assert np.allclose(old_poses[0], out_poses[0], atol=1e-5)\n        assert np.allclose(old_poses[1], out_poses[1], atol=1e-5)\n\n    @pytest.mark.parametrize(\n        \"indices\",\n        [None, \"first-100\", \"random-100\"],\n        indirect=True,\n        ids=[\"no.indices\", \"ind.first.100\", \"ind.random.100\"],\n    )\n    @pytest.mark.parametrize(\"downsample_dim, chunk_size\", [(28, 80), (14, 100)])\n    def test_downsample_and_from_txt(\n        self,\n        tmpdir_factory,\n        particles,\n        datadir,\n        downsample_dim,\n        chunk_size,\n        indices,\n    ):\n        outdir = self.get_outdir(tmpdir_factory, particles, datadir)\n        out_mrcs = os.path.join(\n            outdir, f\"downsampled_{downsample_dim}.{chunk_size}.mrcs\"\n        )\n        out_txt = os.path.join(outdir, f\"downsampled_{downsample_dim}.{chunk_size}.txt\")\n\n        parser = argparse.ArgumentParser()\n        downsample.add_args(parser)\n        args = parser.parse_args(\n            [\n                particles.path,\n                \"-D\",\n                str(downsample_dim),\n                \"--chunk\",\n                str(chunk_size),\n                \"--datadir\",\n                datadir.path,\n                \"-o\",\n                out_mrcs,\n            ]\n        )\n        downsample.main(args)\n\n        out_star = os.path.join(\n            outdir, f\"downsampled_{downsample_dim}.{chunk_size}.star\"\n        )\n        if indices.path is not None:\n            out_star = out_star[:-5] + f\"_{indices.label}.star\"\n\n        parsed_ctf = os.path.join(\n            outdir, f\"ctf_{os.path.splitext(os.path.basename(particles.path))[0]}.pkl\"\n        )\n\n        parser = argparse.ArgumentParser()\n        write_star.add_args(parser)\n        args = [out_txt, \"--ctf\", parsed_ctf, \"-o\", out_star]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n\n        write_star.main(parser.parse_args(args))\n        data = ImageSource.from_file(out_star, lazy=False, datadir=outdir).images()\n        assert isinstance(data, torch.Tensor)\n        assert data.shape == (\n            1000 if indices.path is None else 100,\n            downsample_dim,\n            downsample_dim,\n        )\n\n    # NOTE: these must be a subset of the parameters\n    #       used in `test_downsample_and_from_txt()` above to get input .txt particles!\n    @pytest.mark.parametrize(\n        \"downsample_dim, chunk_size\",\n        [(28, 80), (14, 100)],\n        ids=[\"downsample.dim.28,chunk.80\", \"downsample.dim.14,chunk.100\"],\n    )\n    @pytest.mark.parametrize(\n        \"poses, ctf\",\n        [(\"toy-poses\", \"CTF-Test\"), (\"toy-poses\", None)],\n        indirect=True,\n        ids=[\"with.CTF\", \"no.CTF\"],\n    )\n    @pytest.mark.parametrize(\n        \"indices\",\n        [None, \"random-100\"],\n        indirect=True,\n        ids=[\"no.indices\", \"ind.random.100\"],\n    )\n    def test_backproject_from_downsample_txt(\n        self,\n        tmpdir_factory,\n        particles,\n        datadir,\n        downsample_dim,\n        chunk_size,\n        poses,\n        ctf,\n        indices,\n    ):\n        \"\"\"Use chunked downsampled .txt particle stack as input for backprojection.\"\"\"\n        outdir = self.get_outdir(tmpdir_factory, particles, datadir)\n        out_txt = os.path.join(outdir, f\"downsampled_{downsample_dim}.{chunk_size}.txt\")\n\n        outpath = os.path.join(outdir, f\"backproj_{downsample_dim}.{chunk_size}\")\n        args = [out_txt, \"--poses\", poses.path]\n        if indices.path is not None:\n            outpath += f\"_{indices.label}\"\n            args += [\"--ind\", indices.path]\n\n        args += [\"-o\", outpath]\n        if ctf.path is not None:\n            args += [\"--ctf\", ctf.path]\n        if datadir.path is not None:\n            args += [\"--datadir\", datadir.path]\n\n        parser = argparse.ArgumentParser()\n        backproject_voxel.add_args(parser)\n        backproject_voxel.main(parser.parse_args(args))\n\n        assert os.path.exists(os.path.join(outpath, \"backproject.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"half_map_a.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"half_map_b.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"fsc-plot.png\"))\n        assert os.path.exists(os.path.join(outpath, \"fsc-vals.txt\"))\n\n        shutil.rmtree(outpath)\n\n    # NOTE: these must be a subset of the parameters\n    #       used in `test_downsample_and_from_txt()` above to get input .star particles!\n    @pytest.mark.parametrize(\n        \"downsample_dim, chunk_size\",\n        [(28, 80), (14, 100)],\n        ids=[\"downsample.dim.28,chunk.80\", \"downsample.dim.14,chunk.100\"],\n    )\n    @pytest.mark.parametrize(\n        \"poses, ctf\",\n        [(\"toy-poses\", \"CTF-Test\"), (\"toy-poses\", None)],\n        indirect=True,\n        ids=[\"with.CTF\", \"no.CTF\"],\n    )\n    @pytest.mark.parametrize(\n        \"indices\",\n        [None, \"random-100\"],\n        indirect=True,\n        ids=[\"no.indices\", \"ind.random.100\"],\n    )\n    def test_backproject_from_downsample_star(\n        self,\n        tmpdir_factory,\n        particles,\n        datadir,\n        downsample_dim,\n        chunk_size,\n        poses,\n        ctf,\n        indices,\n    ):\n        \"\"\"Use chunked downsampled .star particle stack as input for backprojection.\"\"\"\n        outdir = self.get_outdir(tmpdir_factory, particles, datadir)\n        out_star = os.path.join(\n            outdir, f\"downsampled_{downsample_dim}.{chunk_size}.star\"\n        )\n\n        outpath = os.path.join(outdir, f\"backproj_{downsample_dim}.{chunk_size}\")\n        if indices.path is not None:\n            outpath += f\"_{indices.label}\"\n\n        args = [out_star, \"--poses\", poses.path, \"-o\", outpath, \"--datadir\", outdir]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n        if ctf.path is not None:\n            args += [\"--ctf\", ctf.path]\n\n        parser = argparse.ArgumentParser()\n        backproject_voxel.add_args(parser)\n        backproject_voxel.main(parser.parse_args(args))\n\n        assert os.path.exists(os.path.join(outpath, \"backproject.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"half_map_a.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"half_map_b.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"fsc-plot.png\"))\n        assert os.path.exists(os.path.join(outpath, \"fsc-vals.txt\"))\n\n        shutil.rmtree(outpath)\n\n\n@pytest.mark.parametrize(\n    \"particles, poses, ctf\", [(\"toy.mrcs\", \"toy-poses\", \"CTF-Test\")], indirect=True\n)\n@pytest.mark.parametrize(\"dsample_dim\", [8, 10])\n@pytest.mark.parametrize(\"chunksize\", [4, 7])\nclass TestBackprojectFromChunkedDownsampled:\n    def get_outpaths(\n        self, tmpdir_factory, particles, poses, ctf, dsample_dim, chunksize\n    ):\n        dirname = os.path.join(\n            \"BackprojectChunked\",\n            particles.label,\n            poses.label,\n            ctf.label,\n            \"_\".join([str(dsample_dim), str(chunksize)]),\n        )\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n        out_mrcs = os.path.join(odir, \"downsampled.mrcs\")\n        out_txt = os.path.join(odir, \"downsampled.txt\")\n\n        return odir, out_mrcs, out_txt\n\n    def test_downsample_with_chunks(\n        self, tmpdir_factory, particles, poses, ctf, dsample_dim, chunksize\n    ):\n        outdir, out_mrcs, out_txt = self.get_outpaths(\n            tmpdir_factory, particles, poses, ctf, dsample_dim, chunksize\n        )\n\n        parser = argparse.ArgumentParser()\n        downsample.add_args(parser)\n        args = parser.parse_args(\n            [\n                particles.path,\n                \"-D\",\n                str(dsample_dim),\n                \"--chunk\",\n                str(chunksize),\n                \"-o\",\n                out_mrcs,\n            ]\n        )\n        downsample.main(args)\n\n        orig_imgs = ImageSource.from_file(particles.path, lazy=False)\n        assert ImageSource.from_file(out_txt, lazy=False).shape == (\n            orig_imgs.shape[0],\n            dsample_dim,\n            dsample_dim,\n        )\n\n    @pytest.mark.parametrize(\"indices\", [None, \"random-100\"], indirect=True)\n    def test_backprojection_from_chunks(\n        self, tmpdir_factory, particles, poses, ctf, indices, dsample_dim, chunksize\n    ):\n        outdir, out_mrcs, out_txt = self.get_outpaths(\n            tmpdir_factory, particles, poses, ctf, dsample_dim, chunksize\n        )\n\n        args = [out_txt, \"--poses\", poses.path]\n        outpath = os.path.join(outdir, \"bproj\")\n        if ctf.path is not None:\n            args += [\"--ctf\", ctf.path]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n            outpath += f\"_{indices.label}\"\n        args += [\"-o\", outpath]\n\n        parser = argparse.ArgumentParser()\n        backproject_voxel.add_args(parser)\n        backproject_voxel.main(parser.parse_args(args))\n\n        assert os.path.exists(os.path.join(outpath, \"backproject.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"half_map_a.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"half_map_b.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"fsc-plot.png\"))\n        assert os.path.exists(os.path.join(outpath, \"fsc-vals.txt\"))\n\n        if indices.path is not None:\n            shutil.rmtree(outdir)\n\n\n@pytest.mark.parametrize(\n    \"particles, poses, ctf, datadir\",\n    [(\"tilts.star\", \"toy-poses\", \"CTF-Test\", \"default-datadir\")],\n    indirect=True,\n)\n@pytest.mark.parametrize(\n    \"ntilts\",\n    [None, 30, pytest.param(50, marks=pytest.mark.xfail(raises=ValueError))],\n)\nclass TestBackprojectTilts:\n    def get_outpaths(self, tmpdir_factory, particles, poses, ctf, datadir):\n        dirname = os.path.join(\n            \"BackprojectTilts\",\n            particles.label,\n            poses.label,\n            ctf.label,\n            datadir.label,\n        )\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n\n        return odir\n\n    def test_backprojection_from_newind(\n        self, tmpdir_factory, particles, poses, ctf, datadir, ntilts\n    ):\n        outdir = self.get_outpaths(tmpdir_factory, particles, poses, ctf, datadir)\n\n        args = [particles.path, \"--poses\", poses.path, \"--datadir\", datadir.path]\n        args += [\"--tilt\", \"--force-ntilts\", \"--dose-per-tilt\", \"2.93\"]\n        if ntilts is not None:\n            args += [\"--ntilts\", str(ntilts)]\n        outpath = os.path.join(outdir, \"bproj\")\n        if ctf.path is not None:\n            args += [\"--ctf\", ctf.path]\n        args += [\"-o\", outpath]\n        parser = argparse.ArgumentParser()\n        backproject_voxel.add_args(parser)\n        backproject_voxel.main(parser.parse_args(args))\n\n        assert os.path.exists(os.path.join(outpath, \"backproject.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"half_map_a.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"half_map_b.mrc\"))\n        assert os.path.exists(os.path.join(outpath, \"fsc-plot.png\"))\n        assert os.path.exists(os.path.join(outpath, \"fsc-vals.txt\"))\n\n        if ntilts is None:\n            tilts_lbl = \"10\"\n        else:\n            tilts_lbl = str(ntilts)\n        tilts_pkl = os.path.join(outpath, f\"indices_force_ntilts_{tilts_lbl}.pkl\")\n        assert os.path.exists(tilts_pkl)\n        with open(tilts_pkl, \"rb\") as f:\n            tilt_inds = pickle.load(f)\n\n        pt, _ = TiltSeriesData.parse_particle_tilt(particles.path)\n        assert isinstance(tilt_inds, np.ndarray)\n        assert len(tilt_inds.shape) == 1\n        assert np.equal(\n            tilt_inds, np.where([len(p) > int(tilts_lbl) for p in pt])[0]\n        ).all()\n\n        shutil.rmtree(outdir)\n"
  },
  {
    "path": "tests/test_invert_contrast.py",
    "content": "import pytest\nimport os\nimport shutil\nimport numpy as np\nimport torch\nfrom cryodrgn.source import ImageSource\nfrom cryodrgn.mrcfile import parse_mrc\nfrom cryodrgn.utils import run_command\n\n\n@pytest.mark.parametrize(\"volume\", [\"hand\", \"toy\"], indirect=True)\ndef test_output(tmpdir, volume):\n    \"\"\"Try different ways of specifying the output file.\"\"\"\n    vol_file = os.path.join(tmpdir, \"vol.mrc\")\n    inv_file = os.path.join(\n        tmpdir, os.path.basename(vol_file).replace(\".mrc\", \"_inverted.mrc\")\n    )\n    shutil.copyfile(volume.path, vol_file)\n\n    out, err = run_command(f\"cryodrgn_utils invert_contrast {vol_file}\")\n    assert err == \"\"\n\n    mrcs_data, _ = parse_mrc(vol_file)\n    flipped_data, _ = parse_mrc(inv_file)\n    # torch doesn't let us use a -ve stride, hence the conv\n    assert np.allclose(flipped_data, -mrcs_data)\n\n    inv_file = os.path.join(\n        tmpdir, \"vols\", os.path.basename(vol_file).replace(\".mrc\", \"_inverted.mrc\")\n    )\n\n    out, err = run_command(f\"cryodrgn_utils invert_contrast {vol_file} -o {inv_file}\")\n    assert err == \"\"\n\n    mrcs_data, _ = parse_mrc(volume.path)\n    flipped_data, _ = parse_mrc(inv_file)\n    assert np.allclose(flipped_data, -mrcs_data)\n\n\n@pytest.mark.parametrize(\"volume\", [\"hand\"], indirect=True)\ndef test_mrc_file(tmpdir, volume):\n    inv_file = os.path.join(\n        tmpdir, os.path.basename(volume.path).replace(\".mrc\", \"_inverted.mrc\")\n    )\n\n    out, err = run_command(\n        f\"cryodrgn_utils invert_contrast {volume.path} -o {inv_file}\"\n    )\n    assert err == \"\"\n\n    mrcs_data, _ = parse_mrc(volume.path)\n    flipped_data, _ = parse_mrc(inv_file)\n    assert np.allclose(flipped_data, -mrcs_data)\n\n\n@pytest.mark.parametrize(\"volume\", [\"hand\"], indirect=True)\ndef test_image_source(tmpdir, volume):\n    inv_file = os.path.join(\n        tmpdir, os.path.basename(volume.path).replace(\".mrc\", \"_inverted.mrc\")\n    )\n\n    out, err = run_command(\n        f\"cryodrgn_utils invert_contrast {volume.path} -o {inv_file}\"\n    )\n    assert err == \"\"\n\n    mrcs_data = ImageSource.from_file(volume.path).images()\n    flipped_data = ImageSource.from_file(inv_file).images()\n    assert torch.allclose(flipped_data, -mrcs_data)\n"
  },
  {
    "path": "tests/test_masks.py",
    "content": "\"\"\"Unit tests of the cryodrgn_utils gen_mask command.\"\"\"\n\nimport pytest\nimport os\nfrom hashlib import md5\nfrom cryodrgn.utils import run_command\nfrom cryodrgn.mrcfile import parse_mrc\n\n\ndef hash_file(filename: str) -> str:\n    assert os.path.exists(filename)\n\n    with open(filename, \"rb\") as f:\n        file_hash = md5()\n        while chunk := f.read(8192):\n            file_hash.update(chunk)\n\n    return file_hash.hexdigest()\n\n\n@pytest.mark.parametrize(\"volume\", [\"toy-small\", \"spike\"], indirect=True)\n@pytest.mark.parametrize(\"dist\", [2, 5])\n@pytest.mark.parametrize(\"dilate\", [3, 7])\n@pytest.mark.parametrize(\"apix\", [None, 1, 2.79])\ndef test_mask_fidelity(tmpdir, volume, dist, dilate, apix) -> None:\n    \"\"\"Test that we can compare two volumes produced during reconstruction training.\"\"\"\n    mask_file = os.path.join(tmpdir, f\"{volume.label}_mask.mrc\")\n    cmd_str = f\"cryodrgn_utils gen_mask {volume.path} {mask_file} \"\n    cmd_str += f\"--dist {dist} --dilate {dilate} \"\n    if apix is not None:\n        cmd_str += f\"--Apix {apix}\"\n\n    out0, err = run_command(cmd_str)\n    assert err == \"\"\n\n    thresh_vals = {\"toy-small\": 0.5, \"spike\": 12.472}\n    assert (\n        round(float(out0.split(\"\\n\")[0].split(\"Threshold=\")[1]), 4)\n        == thresh_vals[volume.label]\n    )\n\n    assert os.path.exists(mask_file)\n    vol_arr, vol_header = parse_mrc(volume.path)\n    mask_arr, mask_header = parse_mrc(mask_file)\n\n    assert mask_arr.shape == vol_arr.shape\n    if apix is None:\n        assert mask_header.apix == vol_header.apix\n    else:\n        assert mask_header.apix == apix\n\n    mask_sums = {\n        \"toy-small\": {\n            2: {\n                3: {None: 1760.1, 1: 1760.1, 2.79: 242.0},\n                7: {None: 5571.7, 1: 5571.7, 2.79: 592.0},\n            },\n            5: {\n                3: {None: 4256.2, 1: 4256.2, 2.79: 543.9},\n                7: {None: 9545.2, 1: 9545.2, 2.79: 1021.3},\n            },\n        },\n        \"spike\": {\n            2: {\n                3: {None: 0.0, 1: 3042.6, 2.79: 450.0},\n                7: {None: 0.0, 1: 8542.9, 2.79: 1069.0},\n            },\n            5: {\n                3: {None: 0.0, 1: 6853.3, 2.79: 1011.0},\n                7: {None: 0.0, 1: 11745.8, 2.79: 1821.7},\n            },\n        },\n    }\n\n    # the mask is always at max value for the volume itself\n    assert not ((mask_arr != 1) & (vol_arr > thresh_vals[volume.label])).any()\n    out_sum = mask_arr[vol_arr <= thresh_vals[volume.label]].sum()\n    assert round(float(out_sum), 1) == mask_sums[volume.label][dist][dilate][apix]\n\n\n@pytest.mark.parametrize(\"volume\", [\"toy-small\"], indirect=True)\n@pytest.mark.parametrize(\"dist_val\", [3, 5])\ndef test_png_output_file(tmpdir, volume, dist_val) -> None:\n    mask_file = os.path.join(tmpdir, f\"{volume.label}_{dist_val}_mask.mrc\")\n    plot_file = os.path.join(tmpdir, f\"{volume.label}_{dist_val}_slices.png\")\n\n    out0, err = run_command(\n        f\"cryodrgn_utils gen_mask {volume.path} {mask_file} \"\n        f\"-p {plot_file} --dist {dist_val}\"\n    )\n    assert err == \"\"\n\n    thresh_vals = {\"toy-small\": 0.5, \"spike\": 12.472, \"50S-vol\": 1.2661}\n    assert (\n        round(float(out0.split(\"\\n\")[0].split(\"Threshold=\")[1]), 4)\n        == thresh_vals[volume.label]\n    )\n\n    mask_hashes = {\n        3: {\n            \"toy-small\": \"84b23b71ef048218874f9b468cee6abf\",\n        },\n        5: {\n            \"toy-small\": \"84b9810568cc8c2d00b320d2dc24564e\",\n        },\n    }\n    assert hash_file(mask_file) == mask_hashes[dist_val][volume.label]\n    assert os.path.exists(plot_file)\n"
  },
  {
    "path": "tests/test_mrc.py",
    "content": "import pytest\nimport os\nimport numpy as np\nimport torch\nfrom cryodrgn.source import ImageSource\n\n\n@pytest.fixture\ndef mrcs_data():\n    return ImageSource.from_file(\n        os.path.join(pytest.DATADIR, \"toy_projections.mrcs\"), lazy=False\n    ).images()\n\n\ndef test_lazy_loading(mrcs_data):\n    lazy_data = ImageSource.from_file(\n        os.path.join(pytest.DATADIR, \"toy_projections.mrcs\"), lazy=True\n    ).images()\n\n    assert isinstance(mrcs_data, torch.Tensor)\n    assert isinstance(lazy_data, torch.Tensor)\n    assert torch.allclose(mrcs_data, lazy_data)\n\n    lazy_np = np.array(lazy_data)\n    busy_np = np.array(mrcs_data[:])\n    assert (lazy_np == busy_np).all()\n\n\ndef test_star(mrcs_data):\n    star_data = ImageSource.from_file(\n        os.path.join(pytest.DATADIR, \"toy_projections.star\")\n    ).images()\n\n    assert isinstance(star_data, torch.Tensor)\n    assert torch.allclose(star_data, mrcs_data)\n\n    star_np = np.array(star_data)\n    busy_np = np.array(mrcs_data[:])\n    assert (star_np == busy_np).all()\n\n\ndef test_txt(mrcs_data):\n    txt_data = ImageSource.from_file(\n        os.path.join(pytest.DATADIR, \"toy_projections.txt\")\n    ).images()\n\n    assert isinstance(txt_data, torch.Tensor)\n    assert torch.allclose(txt_data, mrcs_data)\n\n    txt_np = np.array(txt_data)\n    busy_np = np.array(mrcs_data[:])\n    assert (txt_np == busy_np).all()\n"
  },
  {
    "path": "tests/test_parse.py",
    "content": "import pytest\nimport argparse\nimport os\nimport shutil\n\nfrom cryodrgn.commands import (\n    parse_ctf_csparc,\n    parse_ctf_star,\n    parse_pose_csparc,\n    parse_pose_star,\n    parse_star,\n)\nfrom cryodrgn.commands_utils import write_star\nfrom cryodrgn.utils import assert_pkl_close\n\n\n@pytest.fixture\ndef particles_starfile():\n    return os.path.join(pytest.DATADIR, \"FinalRefinement-OriginalParticles-PfCRT.star\")\n\n\nclass TestCtfStar:\n    def get_outdir(self, tmpdir_factory, resolution):\n        dirname = os.path.join(\"CTFStar\", f\"res.{resolution}\")\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n\n        return odir\n\n    @pytest.mark.parametrize(\"resolution\", [\"128\", \"300\"])\n    def test_parse(self, tmpdir_factory, particles_starfile, resolution):\n        outdir = self.get_outdir(tmpdir_factory, resolution)\n        pkl_out = os.path.join(outdir, \"ctf.pkl\")\n        png_out = os.path.join(outdir, \"ctf.png\")\n        parser = argparse.ArgumentParser()\n        parse_ctf_star.add_args(parser)\n        args = parser.parse_args(\n            [\n                particles_starfile,\n                \"-w\",\n                \"0.1\",\n                \"-D\",\n                resolution,\n                \"--Apix\",\n                \"1.035\",\n                \"-o\",\n                pkl_out,\n                \"--png\",\n                png_out,\n            ]\n        )\n        parse_ctf_star.main(args)\n\n    @pytest.mark.parametrize(\"resolution\", [\"300\"])\n    def test_fidelity(self, tmpdir_factory, particles_starfile, resolution):\n        outdir = self.get_outdir(tmpdir_factory, resolution)\n        pkl_out = os.path.join(outdir, \"ctf.pkl\")\n        assert_pkl_close(pkl_out, os.path.join(pytest.DATADIR, \"ctf1.pkl\"))\n\n    @pytest.mark.parametrize(\"resolution\", [\"128\", \"300\"])\n    def test_write_star_from_mrcs(self, tmpdir_factory, particles_starfile, resolution):\n        outdir = self.get_outdir(tmpdir_factory, resolution)\n        mrcs_fl = os.path.join(pytest.DATADIR, \"hand.5.mrcs\")\n        ctf_out = os.path.join(outdir, \"ctf.pkl\")\n\n        parser = argparse.ArgumentParser()\n        write_star.add_args(parser)\n        args = parser.parse_args(\n            [mrcs_fl, \"--ctf\", ctf_out, \"-o\", os.path.join(outdir, \"test5.star\")]\n        )\n        write_star.main(args)\n        args = parser.parse_args(\n            [mrcs_fl, \"--ctf\", ctf_out, \"-o\", os.path.join(outdir, \"test6.star\")]\n        )\n        write_star.main(args)\n\n        shutil.rmtree(outdir)\n\n\n@pytest.mark.parametrize(\"particles\", [\"csparc_big\"], indirect=True)\ndef test_parse_ctf_cs(tmpdir, particles):\n    pkl_out = os.path.join(tmpdir, \"ctf.pkl\")\n    png_out = os.path.join(tmpdir, \"ctf.png\")\n    args = parse_ctf_csparc.add_args(argparse.ArgumentParser()).parse_args(\n        [particles.path, \"-o\", pkl_out, \"--png\", png_out]\n    )\n    parse_ctf_csparc.main(args)\n\n    assert_pkl_close(pkl_out, os.path.join(pytest.DATADIR, \"ctf2.pkl\"))\n\n\ndef test_parse_pose_star(tmpdir, particles_starfile):\n    pkl_out = os.path.join(tmpdir, \"pose.pkl\")\n    parser = argparse.ArgumentParser()\n    parse_pose_star.add_args(parser)\n    args = parser.parse_args([particles_starfile, \"-D\", \"300\", \"-o\", pkl_out])\n    parse_pose_star.main(args)\n\n    assert_pkl_close(pkl_out, os.path.join(pytest.DATADIR, \"pose.star.pkl\"))\n\n\n@pytest.mark.parametrize(\"resolution\", [\"128\", \"300\"])\ndef test_parse_star(tmpdir, particles_starfile, resolution):\n    ctf_out = os.path.join(tmpdir, \"ctf.pkl\")\n    png_out = os.path.join(tmpdir, \"ctf.png\")\n    poses_out = os.path.join(tmpdir, \"pose.pkl\")\n\n    parser = argparse.ArgumentParser()\n    parse_star.add_args(parser)\n    args = parser.parse_args(\n        [\n            particles_starfile,\n            \"-D\",\n            resolution,\n            \"--poses\",\n            poses_out,\n            \"--ctf\",\n            ctf_out,\n            \"--png\",\n            png_out,\n            \"--Apix\",\n            \"1.035\",\n            \"-w\",\n            \"0.1\",\n        ]\n    )\n    parse_star.main(args)\n\n    assert os.path.isfile(ctf_out), \"Missing CTF output file!\"\n    assert os.path.isfile(png_out), \"Missing CTF plot file!\"\n    assert os.path.isfile(poses_out), \"Missing pose output file!\"\n    if resolution == \"300\":\n        assert_pkl_close(poses_out, os.path.join(pytest.DATADIR, \"pose.star.pkl\"))\n        assert_pkl_close(ctf_out, os.path.join(pytest.DATADIR, \"ctf1.pkl\"))\n\n\n@pytest.mark.parametrize(\"particles\", [\"csparc_big\"], indirect=True)\ndef test_parse_pose_cs(tmpdir, particles):\n    pkl_out = os.path.join(tmpdir, \"pose.pkl\")\n    parser = argparse.ArgumentParser()\n    parse_pose_csparc.add_args(parser)\n    args = parser.parse_args([particles.path, \"-D\", \"180\", \"-o\", pkl_out])\n    parse_pose_csparc.main(args)\n\n    assert_pkl_close(pkl_out, os.path.join(pytest.DATADIR, \"pose.cs.pkl\"))\n"
  },
  {
    "path": "tests/test_pc_traversal.py",
    "content": "import pytest\nimport os.path\nfrom cryodrgn.utils import run_command\n\n\ndef test_fidelity_small():\n    out, err = run_command(\n        f\"cryodrgn pc_traversal {os.path.join(pytest.DATADIR, 'zvals_het-2_1k.pkl')} \"\n        \"--pc 0 --lim 0.10 0.85 -n 5\"\n    )\n    assert err == \"\"\n\n    outs = out.split(\"\\n\")\n    limit_txts = outs[3].split(\": \")[-1].split(\", \")\n    assert round(float(limit_txts[0]), 5) == -0.83899\n    assert round(float(limit_txts[1]), 5) == -0.64078\n    assert outs[5][1:-1].split() == [\"1183\", \"1186\", \"1189\", \"1191\", \"1198\"]\n\n\ndef test_fidelity_big():\n    out, err = run_command(\n        f\"cryodrgn pc_traversal \"\n        f\"{os.path.join(pytest.DATADIR, 'zvals_het-8_4k.pkl')} --pc 3\"\n    )\n    assert err == \"\"\n\n    outs = out.split(\"\\n\")\n    limit_txts = outs[4].split(\": \")[-1].split(\", \")\n    assert round(float(limit_txts[0]), 5) == -2.17560\n    assert round(float(limit_txts[1]), 5) == 2.29041\n\n    assert outs[6][1:-1].split() == [\n        \"1016\",\n        \"1324\",\n        \"1611\",\n        \"1823\",\n        \"1951\",\n        \"1905\",\n        \"1686\",\n        \"1407\",\n        \"1043\",\n        \"673\",\n    ]\n"
  },
  {
    "path": "tests/test_phase_flip.py",
    "content": "import pytest\nimport os\nimport argparse\nfrom cryodrgn.commands_utils import phase_flip\n\n\ndef test_phase_flip(tmpdir):\n    args = phase_flip.add_args(argparse.ArgumentParser()).parse_args(\n        [\n            os.path.join(pytest.DATADIR, \"relion31.mrcs\"),\n            os.path.join(pytest.DATADIR, \"ctf1.pkl\"),\n            \"-o\",\n            os.path.join(tmpdir, \"phase_flipped.mrcs\"),\n        ]\n    )\n    phase_flip.main(args)\n"
  },
  {
    "path": "tests/test_read_filter_write.py",
    "content": "import pandas as pd\nimport pytest\nimport argparse\nimport os\nimport shutil\nimport pickle\nimport numpy as np\nimport torch\nfrom itertools import product\n\nfrom cryodrgn.source import ImageSource\nfrom cryodrgn.commands import parse_ctf_star\nfrom cryodrgn.commands_utils import (\n    filter_star,\n    filter_cs,\n    write_cs,\n    write_star,\n    concat_pkls,\n)\nfrom cryodrgn.utils import save_pkl, load_pkl\n\n\n@pytest.fixture\ndef input_cs_proj_dir():\n    # All paths stored in the .cs file as 'blob/path' entries are relative w.r.t a 'project directory'\n    #   that is implicitly set inside cryoSparc, but needs to be explicitly specified otherwise.\n    # TODO: Until the original .mrc files corresponding to input_cs_al() are located and included in testing data,\n    #   or tests regenerated using a new .cs file along with new .mrc files, this will return None\n    return None\n\n\n@pytest.mark.parametrize(\"particles\", [\"toy.mrcs-999\"], indirect=True)\n@pytest.mark.parametrize(\"datadir\", [\"default-datadir\"], indirect=True)\ndef test_read_mrcs(particles, datadir):\n    data = ImageSource.from_file(\n        particles.path, lazy=False, datadir=datadir.path\n    ).images()\n    assert isinstance(data, torch.Tensor)\n    # We have total 1000 particles of size 30x30 to begin with\n    assert data.shape == (1000, 30, 30)\n\n\n@pytest.mark.parametrize(\"particles\", [\"toy.star-13\"], indirect=True)\n@pytest.mark.parametrize(\"datadir\", [\"default-datadir\"], indirect=True)\ndef test_read_starfile(particles, datadir):\n    data = ImageSource.from_file(\n        particles.path, lazy=False, datadir=datadir.path\n    ).images()\n    assert isinstance(data, torch.Tensor)\n    # We have 13 particles in our starfile, of size 30x30 to begin with\n    assert data.shape == (13, 30, 30)\n\n\ndef test_concat_indices_pkls(tmpdir):\n    \"\"\"Test that we can concatenate 1-D pickled arrays into a single 1-D array.\"\"\"\n\n    pkl1 = os.path.join(tmpdir, \"pkl1.pkl\")\n    pkl2 = os.path.join(tmpdir, \"pkl2.pkl\")\n    pkl3 = os.path.join(tmpdir, \"pkl3.pkl\")\n    out_pkl = os.path.join(tmpdir, \"concat.pkl\")\n    save_pkl(np.array([1, 2, 3]), pkl1)\n    save_pkl(np.array([4, 5, 6]), pkl2)\n    save_pkl(np.array([7, 8, 9]), pkl3)\n\n    parser = argparse.ArgumentParser()\n    concat_pkls.add_args(parser)\n    args = parser.parse_args([pkl1, pkl2, pkl3, \"-o\", out_pkl])\n    concat_pkls.main(args)\n    concat = load_pkl(out_pkl)\n\n    assert np.allclose(concat, np.array([1, 2, 3, 4, 5, 6, 7, 8, 9]))\n\n\n@pytest.mark.parametrize(\"particles\", [\"toy.star\", \"toy.star-13\"], indirect=True)\n@pytest.mark.parametrize(\"datadir\", [\"default-datadir\"], indirect=True)\n@pytest.mark.parametrize(\n    \"index_pair\",\n    [([11, 3, 2, 4], [1, 2, 3]), ([5, 8, 11], [0, 7, 10])],\n    ids=(\"inds1\", \"inds2\"),\n)\ndef test_filter(tmpdir, particles, datadir, index_pair):\n    indices_pkl1 = os.path.join(tmpdir, \"indices1.pkl\")\n    indices_pkl2 = os.path.join(tmpdir, \"indices2.pkl\")\n\n    with open(indices_pkl1, \"wb\") as f:\n        pickle.dump(index_pair[0], f)\n    with open(indices_pkl2, \"wb\") as f:\n        pickle.dump(index_pair[1], f)\n\n    out_fl = os.path.join(tmpdir, \"issue150_filtered.star\")\n    parser = argparse.ArgumentParser()\n    filter_star.add_args(parser)\n    filter_star.main(\n        parser.parse_args([particles.path, \"--ind\", indices_pkl1, \"-o\", out_fl])\n    )\n\n    data1 = ImageSource.from_file(out_fl, lazy=False, datadir=datadir.path).images()\n    assert isinstance(data1, torch.Tensor)\n    assert data1.shape == (len(index_pair[0]), 30, 30)\n    os.remove(out_fl)\n\n    filter_star.main(\n        parser.parse_args([particles.path, \"--ind\", indices_pkl2, \"-o\", out_fl])\n    )\n\n    data2 = ImageSource.from_file(out_fl, lazy=False, datadir=datadir.path).images()\n    assert isinstance(data2, torch.Tensor)\n    assert data2.shape == (len(index_pair[1]), 30, 30)\n    os.remove(out_fl)\n\n    for (i, ind1), (j, ind2) in product(\n        enumerate(index_pair[0]), enumerate(index_pair[1])\n    ):\n        if ind1 == ind2:\n            assert np.allclose(data1[i, ...], data2[j, ...])\n\n\n@pytest.mark.parametrize(\"datadir\", [\"default-datadir\"], indirect=True)\n@pytest.mark.parametrize(\"particles\", [\"tilts.star\"], indirect=True)\nclass TestFilterStar:\n    def test_filter_with_indices(self, tmpdir, particles, datadir):\n        indices_pkl = os.path.join(tmpdir, \"indices.pkl\")\n        # 0-based indices into the input star file\n        # Note that these indices are simply the 0-indexed row numbers in the starfile,\n        # and have nothing to do with the index of the individual particle in the MRCS\n        # file (e.g. 00042@mymrcs.mrcs)\n        with open(indices_pkl, \"wb\") as f:\n            pickle.dump([1, 3, 4], f)\n\n        out_fl = os.path.join(tmpdir, \"tilts_filtered.star\")\n        parser = argparse.ArgumentParser()\n        filter_star.add_args(parser)\n        filter_star.main(\n            parser.parse_args([particles.path, \"--ind\", indices_pkl, \"-o\", out_fl])\n        )\n\n        data = ImageSource.from_file(out_fl, lazy=False, datadir=datadir.path).images()\n        assert isinstance(data, torch.Tensor)\n        assert data.shape == (3, 64, 64)\n        os.remove(out_fl)\n\n        filter_star.main(\n            parser.parse_args(\n                [particles.path, \"--ind\", indices_pkl, \"-o\", out_fl, \"--et\"]\n            )\n        )\n\n        data = ImageSource.from_file(out_fl, lazy=False, datadir=datadir.path).images()\n        assert isinstance(data, torch.Tensor)\n        assert data.shape == (39 * 3, 64, 64)\n        os.remove(out_fl)\n\n        with open(indices_pkl, \"wb\") as f:\n            pickle.dump([1, 3, 5], f)\n        filter_star.main(\n            parser.parse_args(\n                [particles.path, \"--ind\", indices_pkl, \"-o\", out_fl, \"--et\"]\n            )\n        )\n\n        data = ImageSource.from_file(out_fl, lazy=False, datadir=datadir.path).images()\n        assert isinstance(data, torch.Tensor)\n        assert data.shape == (39 + 39 + 24, 64, 64)\n        os.remove(out_fl)\n\n    @pytest.mark.parametrize(\"indices\", [\"just-4\", \"just-5\"], indirect=True)\n    def test_filter_with_separate_files(self, tmpdir, particles, indices, datadir):\n        out_dir = os.path.join(tmpdir, \"tilts_filt-names\")\n        parser = argparse.ArgumentParser()\n        filter_star.add_args(parser)\n\n        out_fl = os.path.join(tmpdir, \"tilts_filtered.star\")\n        args = [particles.path, \"--ind\", indices.path, \"-o\", out_fl, \"--et\"]\n        filter_star.main(parser.parse_args(args))\n\n        data = ImageSource.from_file(out_fl, lazy=False, datadir=datadir.path).images()\n        assert isinstance(data, torch.Tensor)\n\n        all_n = data.shape[0]\n        os.remove(out_fl)\n\n        args = [\n            particles.path,\n            \"--ind\",\n            indices.path,\n            \"-o\",\n            out_dir,\n            \"--micrograph-files\",\n            \"--et\",\n        ]\n        filter_star.main(parser.parse_args(args))\n\n        split_n = 0\n        for out_fl in os.listdir(out_dir):\n            data = ImageSource.from_file(\n                os.path.join(out_dir, out_fl), lazy=False, datadir=datadir.path\n            ).images()\n            assert isinstance(data, torch.Tensor)\n            split_n += data.shape[0]\n\n        assert split_n == all_n\n        shutil.rmtree(out_dir)\n\n\n@pytest.mark.parametrize(\"datadir\", [\"default-datadir\"], indirect=True)\nclass TestParseCTFWriteStar:\n    def get_outdir(self, tmpdir_factory, particles, datadir):\n        dirname = os.path.join(\"ParseCTFWriteStar\", particles.label, datadir.label)\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n\n        return odir\n\n    @pytest.mark.parametrize(\n        \"particles, resolution, apix\",\n        [\n            (\"toy.star\", 300, 1.035),\n            (\"toy.star-13\", 160, 2.86),\n            pytest.param(\n                \"toy-star\",\n                200,\n                None,\n                marks=pytest.mark.xfail(raises=ValueError, reason=\"no A/px available!\"),\n            ),\n            pytest.param(\n                \"toy-star-13\",\n                None,\n                2.86,\n                marks=pytest.mark.xfail(\n                    raises=ValueError, reason=\"no resolution available!\"\n                ),\n            ),\n        ],\n        indirect=[\"particles\"],\n    )\n    def test_parse_ctf_star(self, tmpdir_factory, particles, datadir, resolution, apix):\n        outdir = self.get_outdir(tmpdir_factory, particles, datadir)\n        out_lbl = os.path.splitext(os.path.basename(particles.path))[0]\n        if resolution is not None:\n            out_lbl += \"_{}\".format(resolution)\n        if apix is not None:\n            out_lbl += \"_{}\".format(apix)\n\n        out_fl = os.path.join(outdir, f\"ctf_{out_lbl}.pkl\")\n        in_src = ImageSource.from_file(particles.path, lazy=False, datadir=datadir.path)\n        parser = argparse.ArgumentParser()\n        parse_ctf_star.add_args(parser)\n        args = [particles.path, \"-o\", out_fl]\n        if resolution is not None:\n            args += [\"-D\", str(resolution)]\n        if apix is not None:\n            args += [\"--Apix\", str(apix)]\n\n        parse_ctf_star.main(parser.parse_args(args))\n\n        # The ctf pkl file has N rows and 9 columns\n        #   D, Apix, _rlnDefocusU, _rlnDefocusV, _rlnDefocusAngle, _rlnVoltage,\n        #   _rlnSphericalAberration, _rlnAmplitudeContrast, _rlnPhaseShift\n        with open(out_fl, \"rb\") as f:\n            out_ctf = pickle.load(f)\n\n        assert out_ctf.shape == (in_src.n, 9)\n        assert np.allclose(out_ctf[:, 0], resolution)  # D\n        assert np.allclose(out_ctf[:, 1], apix)  # Apix\n\n    @pytest.mark.parametrize(\"particles\", [\"toy.star\"], indirect=True)\n    def test_write_star_from_mrcs(self, tmpdir_factory, particles, datadir):\n        outdir = self.get_outdir(tmpdir_factory, particles, datadir)\n        out_fl = os.path.join(outdir, \"written.star\")\n        parsed_ctf = os.path.join(outdir, \"ctf_toy_projections_300_1.035.pkl\")\n        assert os.path.exists(parsed_ctf), \"Upstream tests have failed!\"\n\n        in_imgs = ImageSource.from_file(\n            particles.path, lazy=False, datadir=datadir.path\n        ).images()\n\n        args = [\n            os.path.join(pytest.DATADIR, \"toy_projections_0-999.mrcs\"),\n            \"--ctf\",\n            parsed_ctf,\n            \"-o\",\n            out_fl,\n            \"--full-path\",\n        ]\n\n        parser = argparse.ArgumentParser()\n        write_star.add_args(parser)\n        write_star.main(parser.parse_args(args))\n        out_imgs = ImageSource.from_file(\n            out_fl, lazy=False, datadir=datadir.path\n        ).images()\n\n        assert isinstance(out_imgs, torch.Tensor)\n        assert out_imgs.shape == in_imgs.shape\n        os.remove(out_fl)\n\n    @pytest.mark.parametrize(\"particles\", [\"toy.star\", \"toy.star-13\"], indirect=True)\n    @pytest.mark.parametrize(\n        \"use_relion30\", [False, True], ids=(\"relion3.1\", \"relion3.0\")\n    )\n    def test_write_filter_star(self, tmpdir_factory, particles, datadir, use_relion30):\n        outdir = self.get_outdir(tmpdir_factory, particles, datadir)\n        indices_pkl = os.path.join(outdir, \"indices.pkl\")\n        out_fl = os.path.join(outdir, \"issue150_written_rel30.star\")\n\n        in_src = ImageSource.from_file(particles.path, lazy=False, datadir=datadir.path)\n        with open(indices_pkl, \"wb\") as f:\n            pickle.dump([11, 3, 2, 4], f)\n\n        parser = argparse.ArgumentParser()\n        write_star.add_args(parser)\n        args = [particles.path, \"-o\", out_fl, \"--ind\", indices_pkl, \"--full-path\"]\n        if use_relion30:\n            args += [\"--relion30\"]\n\n        write_star.main(parser.parse_args(args))\n        out_src = ImageSource.from_file(out_fl, lazy=False, datadir=datadir.path)\n        assert isinstance(out_src.df, pd.DataFrame)\n        assert out_src.df.shape == (4, 12)\n        out_imgs = out_src.images()\n        assert isinstance(out_imgs, torch.Tensor)\n        assert out_imgs.shape == (4, in_src.D, in_src.D)\n\n        if use_relion30 or in_src.data_optics is None:\n            assert out_src.data_optics is None\n        else:\n            assert out_src.data_optics.shape == in_src.data_optics.shape\n\n        os.remove(out_fl)\n\n\n@pytest.mark.parametrize(\"particles\", [\"csparc_small\", \"csparc_big\"], indirect=True)\ndef test_filter_cs(tmpdir, particles):\n    # Test writing out a .cs file from an input .cs file, with filtering\n    # write_cs can optionally filter the output based on provided indices,\n    # so we'll use that here\n    indices_pkl = os.path.join(tmpdir, \"indices.pkl\")\n    out_fl = os.path.join(tmpdir, \"cs_filtered.cs\")\n    with open(indices_pkl, \"wb\") as f:\n        pickle.dump([11, 3, 2, 4], f)\n\n    old_particles = np.load(particles.path)\n    parser = argparse.ArgumentParser()\n    write_cs.add_args(parser)\n    args = parser.parse_args([particles.path, \"-o\", out_fl, \"--ind\", indices_pkl])\n    write_cs.main(args)\n\n    new_particles = np.load(out_fl)\n    assert new_particles.shape == (4,)\n    assert (new_particles == old_particles[[11, 3, 2, 4]]).all()\n\n    out_fl2 = os.path.join(tmpdir, \"cs_filtered2.cs\")\n    parser = argparse.ArgumentParser()\n    filter_cs.add_args(parser)\n    args = parser.parse_args([particles.path, \"-o\", out_fl2, \"--ind\", indices_pkl])\n    filter_cs.main(args)\n\n    new_particles = np.load(out_fl2)\n    assert new_particles.shape == (4,)\n    assert (new_particles == old_particles[[11, 3, 2, 4]]).all()\n"
  },
  {
    "path": "tests/test_reconstruct_abinit.py",
    "content": "\"\"\"Running ab-initio volume reconstruction followed by downstream analyses.\"\"\"\n\nimport pytest\nimport argparse\nimport os.path\nimport pickle\nimport numpy as np\nimport nbformat\nfrom nbconvert.preprocessors import ExecutePreprocessor\nfrom cryodrgn.commands import (\n    analyze,\n    abinit,\n    analyze_landscape,\n    analyze_landscape_full,\n    filter,\n    graph_traversal,\n)\n\n\n@pytest.mark.parametrize(\n    \"particles, indices, ctf\",\n    [\n        (\"hand\", None, \"CTF-Test.100\"),\n        (\"toy.txt\", \"random-100\", \"CTF-Test\"),\n    ],\n    indirect=True,\n)\nclass TestAbinitHomo:\n\n    model_args = [\n        \"--zdim\",\n        \"0\",\n        \"--lr\",\n        \".001\",\n        \"--dim\",\n        \"16\",\n        \"--layers\",\n        \"2\",\n        \"--pe-dim\",\n        \"4\",\n        \"--t-extent\",\n        \"4.0\",\n        \"--t-ngrid\",\n        \"2\",\n        \"--nkeptposes\",\n        \"4\",\n    ]\n\n    def get_outdir(self, tmpdir_factory, particles, ctf, indices):\n        dirname = os.path.join(\"AbinitHomo\", particles.label, ctf.label, indices.label)\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n\n        return odir\n\n    def test_train_model(self, tmpdir_factory, particles, ctf, indices):\n        \"\"\"Train the initial homogeneous model.\"\"\"\n\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        args = [\n            particles.path,\n            \"-o\",\n            outdir,\n            *self.model_args,\n            \"--num-epochs\",\n            \"3\",\n            \"--epochs-pose-search\",\n            \"1\",\n            \"--n-imgs-pretrain\",\n            \"10\",\n            \"--no-analysis\",\n            \"--checkpoint\",\n            \"1\",\n        ]\n        if ctf.path is not None:\n            args += [\"--ctf\", ctf.path]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n\n        parser = argparse.ArgumentParser()\n        abinit.add_args(parser)\n        abinit.main(parser.parse_args(args))\n\n        assert os.path.exists(os.path.join(outdir, \"weights.2.pkl\"))\n        assert os.path.exists(os.path.join(outdir, \"weights.3.pkl\"))\n        assert not os.path.exists(os.path.join(outdir, \"analyze.2\"))\n        assert not os.path.exists(os.path.join(outdir, \"analyze.3\"))\n\n    def test_load_checkpoint(self, tmpdir_factory, particles, ctf, indices):\n        \"\"\"Load a checkpoint and continue training.\"\"\"\n\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        new_outdir = os.path.join(outdir, \"checkpoint\")\n        parser = argparse.ArgumentParser()\n        abinit.add_args(parser)\n        args = [\n            particles.path,\n            \"-o\",\n            new_outdir,\n            \"--load\",\n            os.path.join(outdir, \"weights.3.pkl\"),\n            *self.model_args,\n            \"--num-epochs\",\n            \"5\",\n            \"--checkpoint\",\n            \"3\",\n        ]\n        if ctf.path is not None:\n            args += [\"--ctf\", ctf.path]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n\n        abinit.main(parser.parse_args(args))\n        assert not os.path.exists(os.path.join(new_outdir, \"weights.4.pkl\"))\n        assert os.path.exists(os.path.join(new_outdir, \"weights.5.pkl\"))\n        assert not os.path.exists(os.path.join(new_outdir, \"analyze.4\"))\n        assert os.path.exists(os.path.join(new_outdir, \"analyze.5\"))\n\n\n@pytest.mark.parametrize(\n    \"particles, indices, ctf\",\n    [\n        (\"hand\", None, \"CTF-Test.100\"),\n        (\"toy.txt\", \"random-100\", \"CTF-Test\"),\n        (\"toy.star\", \"first-100\", \"CTF-Test\"),\n    ],\n    indirect=True,\n    ids=[\"hand,no.ind\", \"toy.txt,ind.rand.100\", \"toy.star,ind.f100\"],\n)\nclass TestAbinitHetero:\n\n    model_args = [\n        \"--zdim\",\n        \"4\",\n        \"--lr\",\n        \".001\",\n        \"--dim\",\n        \"16\",\n        \"--layers\",\n        \"2\",\n        \"--pe-dim\",\n        \"4\",\n        \"--t-extent\",\n        \"4.0\",\n        \"--t-ngrid\",\n        \"2\",\n        \"--nkeptposes\",\n        \"4\",\n    ]\n\n    def get_outdir(self, tmpdir_factory, particles, ctf, indices):\n        dirname = os.path.join(\"AbinitHet\", particles.label, ctf.label, indices.label)\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n\n        return odir\n\n    def test_train_model(self, tmpdir_factory, particles, ctf, indices):\n        \"\"\"Train the initial heterogeneous model.\"\"\"\n\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        args = [\n            particles.path,\n            \"-o\",\n            outdir,\n            *self.model_args,\n            \"--num-epochs\",\n            \"3\",\n            \"--epochs-pose-search\",\n            \"1\",\n            \"--n-imgs-pretrain\",\n            \"10\",\n            \"--no-analysis\",\n            \"--checkpoint\",\n            \"1\",\n        ]\n        if ctf.path is not None:\n            args += [\"--ctf\", ctf.path]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n\n        parser = argparse.ArgumentParser()\n        abinit.add_args(parser)\n        abinit.main(parser.parse_args(args))\n\n        assert os.path.exists(os.path.join(outdir, \"weights.2.pkl\"))\n        assert os.path.exists(os.path.join(outdir, \"weights.3.pkl\"))\n        assert not os.path.exists(os.path.join(outdir, \"analyze.2\"))\n        assert not os.path.exists(os.path.join(outdir, \"analyze.3\"))\n\n    @pytest.mark.parametrize(\n        \"epoch, vol_start_index\",\n        [(3, 1), (2, 1)],\n        ids=[\"epoch.3,volstart.1\", \"epoch.2,volstart.1\"],\n    )\n    def test_analyze(\n        self, tmpdir_factory, particles, ctf, indices, epoch, vol_start_index\n    ):\n        \"\"\"Produce standard analyses for a particular epoch.\"\"\"\n\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        parser = argparse.ArgumentParser()\n        analyze.add_args(parser)\n        analyze.main(\n            parser.parse_args(\n                [\n                    outdir,\n                    str(epoch),  # Epoch number to analyze - 1-indexed\n                    \"--pc\",\n                    \"3\",  # Number of principal component traversals to generate\n                    \"--ksample\",\n                    \"10\",  # Number of kmeans samples to generate\n                    \"--vol-start-index\",\n                    str(vol_start_index),\n                ]\n            )\n        )\n\n        kmeans_dir = os.path.join(outdir, f\"analyze.{epoch}\", \"kmeans10\")\n        for i in range(vol_start_index, 10 + vol_start_index):\n            assert os.path.exists(os.path.join(kmeans_dir, f\"vol_{i:03d}.mrc\"))\n        assert not os.path.exists(\n            os.path.join(kmeans_dir, f\"vol_{(10 + vol_start_index):03d}.mrc\")\n        )\n\n    def test_load_checkpoint(self, tmpdir_factory, particles, ctf, indices):\n        \"\"\"Load a checkpoint and continue training.\"\"\"\n\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        new_outdir = os.path.join(outdir, \"checkpoint\")\n        parser = argparse.ArgumentParser()\n        abinit.add_args(parser)\n        args = [\n            particles.path,\n            \"-o\",\n            new_outdir,\n            \"--load\",\n            os.path.join(outdir, \"weights.3.pkl\"),\n            *self.model_args,\n            \"--num-epochs\",\n            \"5\",\n            \"--checkpoint\",\n            \"3\",\n        ]\n        if ctf.path is not None:\n            args += [\"--ctf\", ctf.path]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n\n        abinit.main(parser.parse_args(args))\n        assert not os.path.exists(os.path.join(new_outdir, \"weights.4.pkl\"))\n        assert os.path.exists(os.path.join(new_outdir, \"weights.5.pkl\"))\n        assert not os.path.exists(os.path.join(new_outdir, \"analyze.4\"))\n        assert os.path.exists(os.path.join(new_outdir, \"analyze.5\"))\n\n    def test_load_poses(self, tmpdir_factory, particles, ctf, indices):\n        \"\"\"Load poses and continue training.\"\"\"\n\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        new_outdir = os.path.join(outdir, \"checkpoint-poses\")\n        parser = argparse.ArgumentParser()\n        abinit.add_args(parser)\n        args = [\n            particles.path,\n            \"-o\",\n            new_outdir,\n            \"--load-poses\",\n            os.path.join(outdir, \"pose.1.pkl\"),\n            *self.model_args,\n            \"--num-epochs\",\n            \"4\",\n            \"--epochs-pose-search\",\n            \"2\",\n            \"--checkpoint\",\n            \"2\",\n            \"--no-analysis\",\n        ]\n        if ctf.path is not None:\n            args += [\"--ctf\", ctf.path]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n\n        abinit.main(parser.parse_args(args))\n        assert not os.path.exists(os.path.join(new_outdir, \"weights.3.pkl\"))\n        assert os.path.exists(os.path.join(new_outdir, \"weights.4.pkl\"))\n        assert not os.path.exists(os.path.join(new_outdir, \"analyze.4\"))\n\n    @pytest.mark.parametrize(\"nb_lbl\", [\"cryoDRGN_figures\", \"cryoDRGN_filtering\"])\n    def test_notebooks(self, tmpdir_factory, particles, ctf, indices, nb_lbl):\n        \"\"\"Execute the demonstration Jupyter notebooks produced by analysis.\"\"\"\n\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        orig_cwd = os.path.abspath(os.getcwd())\n        os.chdir(os.path.join(outdir, \"analyze.2\"))\n        assert os.path.exists(f\"{nb_lbl}.ipynb\"), \"Upstream tests have failed!\"\n\n        with open(f\"{nb_lbl}.ipynb\") as ff:\n            nb_in = nbformat.read(ff, nbformat.NO_CONVERT)\n\n        ExecutePreprocessor(timeout=600, kernel_name=\"python3\").preprocess(nb_in)\n        os.chdir(orig_cwd)\n\n    @pytest.mark.parametrize(\"plotind\", [False, True], ids=[\"dontsave.ind\", \"save.ind\"])\n    @pytest.mark.parametrize(\n        \"epoch\",\n        [\n            2,\n            pytest.param(\n                None,\n                marks=pytest.mark.xfail(\n                    raises=ValueError, reason=\"missing analysis epoch\"\n                ),\n            ),\n        ],\n        ids=[\"epoch.2\", \"epoch.None\"],\n    )\n    def test_interactive_filtering(\n        self, tmpdir_factory, particles, ctf, indices, epoch, plotind\n    ):\n        \"\"\"Launch interface for filtering particles using model covariates.\"\"\"\n\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        parser = argparse.ArgumentParser()\n        filter.add_args(parser)\n        args = [outdir, \"--force\"]\n        if epoch is not None:\n            args += [\"--epoch\", str(epoch)]\n            sel_dir = os.path.join(outdir, f\"analyze.{epoch}\")\n        else:\n            sel_dir = os.path.join(outdir, \"analyze.3\")\n        args += [\"--sel-dir\", sel_dir]\n\n        if plotind:\n            ind_fl = os.path.join(outdir, \"tmp_ind_test.pkl\")\n            with open(ind_fl, \"wb\") as f:\n                pickle.dump(np.array([1, 2]), f)\n            args += [\"--plot-inds\", ind_fl]\n\n        filter.main(parser.parse_args(args))\n        if plotind:\n            assert os.path.exists(os.path.join(sel_dir, \"indices.pkl\"))\n            with open(os.path.join(sel_dir, \"indices.pkl\"), \"rb\") as f:\n                inds = pickle.load(f)\n            assert isinstance(inds, np.ndarray)\n            assert len(inds) == 2\n            assert os.path.exists(os.path.join(sel_dir, \"indices_inverse.pkl\"))\n            with open(os.path.join(sel_dir, \"indices_inverse.pkl\"), \"rb\") as f:\n                inv_inds = pickle.load(f)\n            assert isinstance(inv_inds, np.ndarray)\n        else:\n            assert not os.path.exists(os.path.join(sel_dir, \"indices.pkl\"))\n            assert not os.path.exists(os.path.join(sel_dir, \"indices_inverse.pkl\"))\n\n    def test_graph_traversal(self, tmpdir_factory, particles, ctf, indices):\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        parser = argparse.ArgumentParser()\n        graph_traversal.add_args(parser)\n        args = parser.parse_args(\n            [\n                os.path.join(outdir, \"z.3.pkl\"),\n                \"--anchors\",\n                \"3\",\n                \"5\",\n                \"8\",\n                \"--max-neighbors\",\n                \"50\",\n                \"--avg-neighbors\",\n                \"50\",\n                \"--outind\",\n                os.path.join(outdir, \"graph_traversal_path.3.txt\"),\n                \"--outtxt\",\n                os.path.join(outdir, \"graph_traversal_zpath.3.txt\"),\n            ]\n        )\n        graph_traversal.main(args)\n\n    def test_analyze_landscape(self, tmpdir_factory, particles, ctf, indices):\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        parser = argparse.ArgumentParser()\n        analyze_landscape.add_args(parser)\n        args = parser.parse_args(\n            [\n                outdir,\n                \"3\",\n                \"--sketch-size\",\n                \"10\",\n                \"-M\",\n                \"3\",\n                \"--pc-dim\",\n                \"5\",\n                \"--downsample\",\n                \"64\",\n            ]\n        )\n        analyze_landscape.main(args)\n\n        assert os.path.exists(os.path.join(outdir, \"landscape.3\"))\n        assert os.path.exists(os.path.join(outdir, \"landscape.3\", \"umap.pkl\"))\n        assert os.path.exists(os.path.join(outdir, \"landscape.3\", \"vol_pca_obj.pkl\"))\n        assert os.path.exists(os.path.join(outdir, \"landscape.3\", \"kmeans10\"))\n        for i in range(1, 11):\n            assert os.path.exists(\n                os.path.join(outdir, \"landscape.3\", \"kmeans10\", f\"vol_{i:03d}.mrc\")\n            )\n\n    def test_analyze_landscape_full(self, tmpdir_factory, particles, ctf, indices):\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        parser = argparse.ArgumentParser()\n        analyze_landscape_full.add_args(parser)\n        args = parser.parse_args([outdir, \"3\", \"-N\", \"10\", \"--downsample\", \"64\"])\n        analyze_landscape_full.main(args)\n\n        landfull_dir = os.path.join(outdir, \"landscape.3\", \"landscape_full\")\n        assert os.path.exists(os.path.join(landfull_dir, \"vol_pca_sampled.pkl\"))\n        assert os.path.exists(os.path.join(landfull_dir, \"z.sampled.pkl\"))\n"
  },
  {
    "path": "tests/test_reconstruct_abinit_old.py",
    "content": "\"\"\"Running ab-initio volume reconstruction followed by downstream analyses.\"\"\"\n\nimport pytest\nimport argparse\nimport os.path\nimport shutil\nimport pickle\nimport numpy as np\nimport nbformat\nfrom nbconvert.preprocessors import ExecutePreprocessor\nfrom cryodrgn.commands import (\n    analyze,\n    eval_vol,\n    filter,\n    graph_traversal,\n    abinit_het_old,\n    analyze_landscape,\n    analyze_landscape_full,\n)\n\n\n@pytest.mark.parametrize(\n    \"particles, indices, ctf\",\n    [\n        (\"hand\", None, None),\n        (\"hand\", None, \"CTF-Test.100\"),\n        (\"toy.txt\", \"random-100\", \"CTF-Test\"),\n        (\"toy.star\", \"first-100\", \"CTF-Test\"),\n        (\"toy.star-13\", None, None),\n    ],\n    indirect=True,\n    ids=[\n        \"hand,no.ind,no.ctf\",\n        \"hand,no.ind,with.ctf\",\n        \"toy.txt,ind.rand.100,with.ctf\",\n        \"toy.star,ind.f100,with.ctf\",\n        \"toy.star-13,no.ind,no.ctf\",\n    ],\n)\nclass TestAbinitHetero:\n\n    model_args = [\n        \"--zdim\",\n        \"4\",\n        \"--lr\",\n        \".001\",\n        \"--enc-dim\",\n        \"8\",\n        \"--enc-layers\",\n        \"2\",\n        \"--dec-dim\",\n        \"8\",\n        \"--dec-layers\",\n        \"2\",\n        \"--pe-dim\",\n        \"8\",\n        \"--t-ngrid\",\n        \"2\",\n        \"--ps-freq\",\n        \"2\",\n        \"--nkeptposes\",\n        \"4\",\n    ]\n\n    def get_outdir(self, tmpdir_factory, particles, ctf, indices):\n        dirname = os.path.join(\"AbinitHet\", particles.label, ctf.label, indices.label)\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n\n        return odir\n\n    def test_train_model(self, tmpdir_factory, particles, ctf, indices):\n        \"\"\"Train the initial heterogeneous model.\"\"\"\n\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        args = [\n            particles.path,\n            \"-o\",\n            outdir,\n            *self.model_args,\n            \"--seed\",\n            \"0\",\n            \"--shuffle-seed\",\n            \"0\",\n            \"--pretrain\",\n            \"1\",\n            \"--num-epochs\",\n            \"3\",\n            \"--no-analysis\",\n        ]\n        if ctf.path is not None:\n            args += [\"--ctf\", ctf.path]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n\n        parser = argparse.ArgumentParser()\n        abinit_het_old.add_args(parser)\n        abinit_het_old.main(parser.parse_args(args))\n        assert not os.path.exists(os.path.join(outdir, \"analyze.2\"))\n\n    @pytest.mark.parametrize(\n        \"epoch, vol_start_index\",\n        [(2, 1), (1, 0)],\n        ids=[\"epoch.2,volstart.1\", \"epoch.1,volstart.0\"],\n    )\n    def test_analyze(\n        self, tmpdir_factory, particles, ctf, indices, epoch, vol_start_index\n    ):\n        \"\"\"Produce standard analyses for a particular epoch.\"\"\"\n\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        parser = argparse.ArgumentParser()\n        analyze.add_args(parser)\n        analyze.main(\n            parser.parse_args(\n                [\n                    outdir,\n                    str(epoch),  # Epoch number to analyze - 1-indexed\n                    \"--pc\",\n                    \"3\",  # Number of principal component traversals to generate\n                    \"--ksample\",\n                    \"10\",  # Number of kmeans samples to generate\n                    \"--vol-start-index\",\n                    str(vol_start_index),\n                ]\n            )\n        )\n\n        kmeans_dir = os.path.join(outdir, f\"analyze.{epoch}\", \"kmeans10\")\n        for i in range(vol_start_index, 10 + vol_start_index):\n            assert os.path.exists(os.path.join(kmeans_dir, f\"vol_{i:03d}.mrc\"))\n        assert not os.path.exists(\n            os.path.join(kmeans_dir, f\"vol_{(10 + vol_start_index):03d}.mrc\")\n        )\n\n    @pytest.mark.parametrize(\n        \"nb_lbl\", [\"cryoDRGN_figures\", \"cryoDRGN_viz\", \"cryoDRGN_filtering\"]\n    )\n    def test_notebooks(self, tmpdir_factory, particles, ctf, indices, nb_lbl):\n        \"\"\"Execute the demonstration Jupyter notebooks produced by analysis.\"\"\"\n\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        orig_cwd = os.path.abspath(os.getcwd())\n        os.chdir(os.path.join(outdir, \"analyze.2\"))\n        assert os.path.exists(f\"{nb_lbl}.ipynb\"), \"Upstream tests have failed!\"\n\n        with open(f\"{nb_lbl}.ipynb\") as ff:\n            nb_in = nbformat.read(ff, nbformat.NO_CONVERT)\n\n        ExecutePreprocessor(timeout=600, kernel_name=\"python3\").preprocess(nb_in)\n        os.chdir(orig_cwd)\n\n    @pytest.mark.parametrize(\"plotind\", [False, True], ids=[\"dontsave.ind\", \"save.ind\"])\n    @pytest.mark.parametrize(\n        \"epoch\",\n        [\n            2,\n            pytest.param(\n                None,\n                marks=pytest.mark.xfail(\n                    raises=ValueError, reason=\"missing analysis epoch\"\n                ),\n            ),\n        ],\n        ids=[\"epoch.2\", \"epoch.None\"],\n    )\n    def test_interactive_filtering(\n        self, tmpdir_factory, particles, ctf, indices, epoch, plotind\n    ):\n        \"\"\"Launch interface for filtering particles using model covariates.\"\"\"\n\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        parser = argparse.ArgumentParser()\n        filter.add_args(parser)\n        args = [outdir, \"--force\"]\n        if epoch is not None:\n            args += [\"--epoch\", str(epoch)]\n            sel_dir = os.path.join(outdir, f\"analyze.{epoch}\")\n        else:\n            sel_dir = os.path.join(outdir, \"analyze.3\")\n        args += [\"--sel-dir\", sel_dir]\n\n        if plotind:\n            ind_fl = os.path.join(outdir, \"tmp_ind_test.pkl\")\n            with open(ind_fl, \"wb\") as f:\n                pickle.dump(np.array([1, 2]), f)\n            args += [\"--plot-inds\", ind_fl]\n\n        filter.main(parser.parse_args(args))\n        if plotind:\n            assert os.path.exists(os.path.join(sel_dir, \"indices.pkl\"))\n            with open(os.path.join(sel_dir, \"indices.pkl\"), \"rb\") as f:\n                inds = pickle.load(f)\n            assert isinstance(inds, np.ndarray)\n            assert len(inds) == 2\n            assert os.path.exists(os.path.join(sel_dir, \"indices_inverse.pkl\"))\n            with open(os.path.join(sel_dir, \"indices_inverse.pkl\"), \"rb\") as f:\n                inv_inds = pickle.load(f)\n            assert isinstance(inv_inds, np.ndarray)\n        else:\n            assert not os.path.exists(os.path.join(sel_dir, \"indices.pkl\"))\n            assert not os.path.exists(os.path.join(sel_dir, \"indices_inverse.pkl\"))\n\n    @pytest.mark.parametrize(\"epoch\", [2, 3], ids=[\"epoch.2\", \"epoch.3\"])\n    def test_graph_traversal(self, tmpdir_factory, particles, ctf, indices, epoch):\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        parser = argparse.ArgumentParser()\n        graph_traversal.add_args(parser)\n        args = parser.parse_args(\n            [\n                os.path.join(outdir, f\"z.{epoch}.pkl\"),\n                \"--anchors\",\n                \"5\",\n                \"2\",\n                \"10\",\n                \"--max-neighbors\",\n                \"100\",\n                \"--avg-neighbors\",\n                \"100\",\n                \"--outind\",\n                os.path.join(outdir, f\"graph_traversal_path.{epoch}.txt\"),\n                \"--outtxt\",\n                os.path.join(outdir, f\"graph_traversal_zpath.{epoch}.txt\"),\n            ]\n        )\n        graph_traversal.main(args)\n        assert os.path.exists(\n            os.path.join(outdir, f\"graph_traversal_zpath.{epoch}.txt\")\n        ), \"graph_traversal must write z-path; check anchors / NN graph for this seed\"\n\n    def test_analyze_landscape(self, tmpdir_factory, particles, ctf, indices):\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        parser = argparse.ArgumentParser()\n        analyze_landscape.add_args(parser)\n        args = parser.parse_args(\n            [\n                outdir,\n                \"2\",\n                \"--sketch-size\",\n                \"10\",\n                \"-M\",\n                \"3\",\n                \"--pc-dim\",\n                \"5\",\n                \"--downsample\",\n                \"16\",\n            ]\n        )\n        analyze_landscape.main(args)\n\n    def test_analyze_landscape_full(self, tmpdir_factory, particles, ctf, indices):\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        parser = argparse.ArgumentParser()\n        analyze_landscape_full.add_args(parser)\n        args = parser.parse_args([outdir, \"2\", \"-N\", \"10\", \"--downsample\", \"16\"])\n        analyze_landscape_full.main(args)\n\n    def test_eval_volume(self, tmpdir_factory, particles, ctf, indices):\n        outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf)\n        parser = argparse.ArgumentParser()\n        eval_vol.add_args(parser)\n        args = parser.parse_args(\n            [\n                os.path.join(outdir, \"weights.3.pkl\"),\n                \"--config\",\n                os.path.join(outdir, \"config.yaml\"),\n                \"--zfile\",\n                os.path.join(outdir, \"graph_traversal_zpath.3.txt\"),\n                \"-o\",\n                os.path.join(outdir, \"eval_vols\"),\n            ]\n        )\n        eval_vol.main(args)\n\n        shutil.rmtree(outdir)\n\n\n@pytest.mark.parametrize(\n    \"abinit_dir\", [{\"zdim\": zdim} for zdim in [0, 4, 8]], indirect=True\n)\ndef test_abinit_checkpoint_analysis_and_backproject(abinit_dir):\n    abinit_dir.train()\n    abinit_dir.train(load_epoch=1)\n    abinit_dir.backproject()\n"
  },
  {
    "path": "tests/test_reconstruct_fixed.py",
    "content": "\"\"\"Running an experiment of training followed by downstream analyses.\"\"\"\n\nimport pytest\nimport argparse\nimport os.path\nimport shutil\nimport pickle\nimport random\nimport nbformat\nfrom nbclient.exceptions import CellExecutionError\nfrom nbconvert.preprocessors import ExecutePreprocessor\nimport numpy as np\n\nfrom cryodrgn.commands import (\n    analyze,\n    analyze_landscape,\n    analyze_landscape_full,\n    direct_traversal,\n    eval_images,\n    eval_vol,\n    filter,\n    graph_traversal,\n    train_nn,\n    train_vae,\n    train_dec,\n)\nfrom cryodrgn.commands_utils import clean, plot_classes\nfrom cryodrgn.source import ImageSource\nfrom cryodrgn import utils\n\n\n@pytest.mark.parametrize(\"train_cmd\", [\"train_vae\", \"train_dec\"])\n@pytest.mark.parametrize(\n    \"particles\", [\"toy.mrcs\", \"toy.txt\", \"toy.star\"], indirect=True\n)\n@pytest.mark.parametrize(\"poses\", [\"toy-poses\"], indirect=True)\n@pytest.mark.parametrize(\n    \"indices\", [None, \"random-100\"], indirect=True, ids=[\"no.indices\", \"with.indices\"]\n)\nclass TestFixedHetero:\n    def get_outdir(self, tmpdir_factory, train_cmd, particles, poses, ctf, indices):\n        dirname = os.path.join(\n            \"FixHet\", train_cmd, particles.label, poses.label, ctf.label, indices.label\n        )\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n\n        return odir\n\n    @pytest.mark.parametrize(\n        \"ctf\", [None, \"CTF-Test\"], indirect=True, ids=[\"no.CTF\", \"with.CTF\"]\n    )\n    def test_train_model(\n        self, tmpdir_factory, train_cmd, particles, poses, ctf, indices\n    ):\n        \"\"\"Train the initial heterogeneous model.\"\"\"\n\n        outdir = self.get_outdir(\n            tmpdir_factory, train_cmd, particles, indices, poses, ctf\n        )\n        args = [\n            particles.path,\n            \"-o\",\n            outdir,\n            \"--lr\",\n            \".0001\",\n            \"--num-epochs\",\n            \"3\",\n            \"--seed\",\n            \"0\",\n            \"--poses\",\n            poses.path,\n            \"--zdim\",\n            \"10\",\n            \"--pe-type\",\n            \"gaussian\",\n            \"--multigpu\",\n            \"--no-analysis\",\n        ]\n        if train_cmd == \"train_vae\":\n            args += [\"--tdim\", \"8\", \"--enc-dim\", \"8\", \"--dec-dim\", \"8\"]\n        elif train_cmd == \"train_dec\":\n            args += [\"--dim\", \"8\", \"--layers\", \"2\"]\n        if ctf.path is not None:\n            args += [\"--ctf\", ctf.path]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n\n        parser = argparse.ArgumentParser()\n        train_module = (\n            train_vae\n            if train_cmd == \"train_vae\"\n            else train_dec\n            if train_cmd == \"train_dec\"\n            else None\n        )\n        train_module.add_args(parser)\n        train_module.main(parser.parse_args(args))\n        assert os.path.exists(os.path.join(outdir, \"weights.3.pkl\"))\n        assert not os.path.exists(os.path.join(outdir, \"weights.4.pkl\"))\n        assert not os.path.exists(os.path.join(outdir, \"analyze.3\"))\n\n    @pytest.mark.parametrize(\n        \"ctf, load\",\n        [(None, \"latest\"), (\"CTF-Test\", 2)],\n        indirect=[\"ctf\"],\n        ids=[\"no.CTF,load.latest\", \"with.CTF,load.epoch.2\"],\n    )\n    def test_train_from_checkpoint(\n        self,\n        tmpdir_factory,\n        train_cmd,\n        particles,\n        poses,\n        ctf,\n        indices,\n        load,\n    ):\n        \"\"\"Load a cached model and run for another epoch, now without --multigpu.\"\"\"\n\n        outdir = self.get_outdir(\n            tmpdir_factory, train_cmd, particles, indices, poses, ctf\n        )\n        if isinstance(load, int):\n            load = os.path.join(outdir, f\"weights.{load}.pkl\")\n\n        args = [\n            particles.path,\n            \"-o\",\n            outdir,\n            \"--lr\",\n            \".0001\",\n            \"--num-epochs\",\n            \"4\",\n            \"--seed\",\n            \"0\",\n            \"--poses\",\n            poses.path,\n            \"--zdim\",\n            \"10\",\n            \"--pe-type\",\n            \"gaussian\",\n            \"--load\",\n            load,\n        ]\n        if train_cmd == \"train_vae\":\n            args += [\"--tdim\", \"8\", \"--enc-dim\", \"8\", \"--dec-dim\", \"8\"]\n        elif train_cmd == \"train_dec\":\n            args += [\"--dim\", \"8\", \"--layers\", \"2\"]\n        if ctf.path is not None:\n            args += [\"--ctf\", ctf.path]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n\n        parser = argparse.ArgumentParser()\n        train_module = (\n            train_vae\n            if train_cmd == \"train_vae\"\n            else train_dec\n            if train_cmd == \"train_dec\"\n            else None\n        )\n        train_module.add_args(parser)\n        train_module.main(parser.parse_args(args))\n        assert os.path.exists(os.path.join(outdir, \"weights.4.pkl\"))\n        assert not os.path.exists(os.path.join(outdir, \"weights.5.pkl\"))\n\n    @pytest.mark.parametrize(\n        \"ctf, epoch\", [(\"CTF-Test\", 3), (None, 4), (\"CTF-Test\", 4)], indirect=[\"ctf\"]\n    )\n    def test_analyze(\n        self, tmpdir_factory, train_cmd, particles, poses, ctf, indices, epoch\n    ):\n        \"\"\"Produce standard analyses for a particular epoch.\"\"\"\n\n        outdir = self.get_outdir(\n            tmpdir_factory, train_cmd, particles, indices, poses, ctf\n        )\n        parser = argparse.ArgumentParser()\n        analyze.add_args(parser)\n        analyze.main(parser.parse_args([outdir, str(epoch)]))\n\n        assert os.path.exists(os.path.join(outdir, f\"analyze.{epoch}\"))\n\n    @pytest.mark.parametrize(\n        \"nb_lbl, ctf\",\n        [\n            (\"cryoDRGN_filtering\", \"CTF-Test\"),\n            (\"cryoDRGN_figures\", \"CTF-Test\"),\n            (\"cryoDRGN_viz\", \"CTF-Test\"),\n            pytest.param(\n                \"cryoDRGN_filtering\",\n                None,\n                marks=pytest.mark.xfail(\n                    raises=CellExecutionError, reason=\"need CTFs for filtering ntbook\"\n                ),\n            ),\n            (\"cryoDRGN_figures\", None),\n        ],\n        indirect=[\"ctf\"],\n    )\n    def test_notebooks(\n        self, tmpdir_factory, train_cmd, particles, poses, ctf, indices, nb_lbl\n    ):\n        \"\"\"Execute the demonstration Jupyter notebooks produced by analysis.\"\"\"\n        outdir = self.get_outdir(\n            tmpdir_factory, train_cmd, particles, indices, poses, ctf\n        )\n        orig_cwd = os.path.abspath(os.getcwd())\n        os.chdir(os.path.join(outdir, \"analyze.4\"))\n        assert os.path.exists(f\"{nb_lbl}.ipynb\")\n\n        with open(f\"{nb_lbl}.ipynb\") as ff:\n            nb_in = nbformat.read(ff, nbformat.NO_CONVERT)\n\n        try:\n            ExecutePreprocessor(timeout=600, kernel_name=\"python3\").preprocess(nb_in)\n        except CellExecutionError as e:\n            os.chdir(orig_cwd)\n            raise e\n\n        os.chdir(orig_cwd)\n\n    @pytest.mark.parametrize(\"plotind\", [False, True], ids=[\"dontsave.ind\", \"save.ind\"])\n    @pytest.mark.parametrize(\n        \"ctf, epoch\",\n        [(\"CTF-Test\", 3), (\"CTF-Test\", None), (None, None)],\n        indirect=[\"ctf\"],\n        ids=[\"with.CTF,epoch.3\", \"with.CTF,last.epoch\", \"no.CTF,last.epoch\"],\n    )\n    def test_interactive_filtering(\n        self,\n        tmpdir_factory,\n        train_cmd,\n        particles,\n        poses,\n        ctf,\n        indices,\n        epoch,\n        plotind,\n    ):\n        \"\"\"Launch interface for filtering particles using model covariates.\"\"\"\n        outdir = self.get_outdir(\n            tmpdir_factory, train_cmd, particles, indices, poses, ctf\n        )\n        parser = argparse.ArgumentParser()\n        filter.add_args(parser)\n        args = [outdir, \"--force\"]\n        if epoch is not None:\n            args += [\"--epoch\", str(epoch)]\n            sel_dir = os.path.join(outdir, f\"analyze.{epoch}\")\n        else:\n            sel_dir = os.path.join(outdir, \"analyze.4\")\n        args += [\"--sel-dir\", sel_dir]\n\n        if plotind:\n            ind_fl = os.path.join(outdir, \"tmp_ind_test.pkl\")\n            with open(ind_fl, \"wb\") as f:\n                pickle.dump(np.array([1, 2]), f)\n            args += [\"--plot-inds\", ind_fl]\n\n        filter.main(parser.parse_args(args))\n        if plotind:\n            assert os.path.exists(os.path.join(sel_dir, \"indices.pkl\"))\n            with open(os.path.join(sel_dir, \"indices.pkl\"), \"rb\") as f:\n                inds = pickle.load(f)\n            assert isinstance(inds, np.ndarray)\n            assert len(inds) == 2\n            assert os.path.exists(os.path.join(sel_dir, \"indices_inverse.pkl\"))\n            with open(os.path.join(sel_dir, \"indices_inverse.pkl\"), \"rb\") as f:\n                inv_inds = pickle.load(f)\n            assert isinstance(inv_inds, np.ndarray)\n        else:\n            assert not os.path.exists(os.path.join(sel_dir, \"indices.pkl\"))\n            assert not os.path.exists(os.path.join(sel_dir, \"indices_inverse.pkl\"))\n\n    @pytest.mark.parametrize(\n        \"ctf, downsample_dim, flip_vol, sketch_size, num_clusters, vol_start_index\",\n        [\n            (None, \"16\", False, 10, 3, None),\n            (\"CTF-Test\", \"16\", True, 5, 5, 1),\n            (\"CTF-Test\", \"16\", False, 5, 3, 0),\n            pytest.param(\n                \"CTF-Test\",\n                None,\n                False,\n                5,\n                5,\n                None,\n                marks=pytest.mark.xfail(\n                    raises=ValueError, reason=\"box size > resolution\"\n                ),\n            ),\n        ],\n        indirect=[\"ctf\"],\n        ids=[\n            \"no.CTF,downsample.16,sketch.10,clusters.3\",\n            \"with.CTF,downsample.16,flipvol,sketch.5,clusters.5\",\n            \"with.CTF,downsample.32,flipvol,sketch.5,clusters.5,0-indexed\",\n            \"with.CTF,downsample.None,sketch.5,clusters.5\",\n        ],\n    )\n    def test_landscape(\n        self,\n        tmpdir_factory,\n        train_cmd,\n        particles,\n        poses,\n        ctf,\n        indices,\n        downsample_dim,\n        flip_vol,\n        sketch_size,\n        num_clusters,\n        vol_start_index,\n    ):\n        outdir = self.get_outdir(\n            tmpdir_factory,\n            train_cmd,\n            particles,\n            indices,\n            poses,\n            ctf,\n        )\n        args = [\n            outdir,\n            \"4\",  # Epoch number to analyze - 1-indexed\n            \"--sketch-size\",\n            str(sketch_size),  # Number of volumes to generate for analysis\n            \"--pc-dim\",\n            \"5\",\n            \"-M\",\n            str(num_clusters),\n        ]\n        if downsample_dim:\n            args += [\"--downsample\", downsample_dim]\n        if flip_vol:\n            args += [\"--flip\"]\n        if vol_start_index is not None:\n            args += [\"--vol-start-index\", str(vol_start_index)]\n\n        parser = argparse.ArgumentParser()\n        analyze_landscape.add_args(parser)\n        analyze_landscape.main(parser.parse_args(args))\n\n        lndscp_dir = os.path.join(outdir, \"landscape.4\")\n        assert os.path.exists(lndscp_dir)\n        assert os.path.exists(os.path.join(lndscp_dir, \"umap.pkl\"))\n        assert os.path.exists(os.path.join(lndscp_dir, \"vol_pca_obj.pkl\"))\n\n        kmeans_dir = os.path.join(lndscp_dir, f\"kmeans{sketch_size}\")\n        assert os.path.exists(kmeans_dir)\n        vi = vol_start_index if vol_start_index is not None else 1\n        for i in range(vi, vi + num_clusters):\n            assert os.path.exists(os.path.join(kmeans_dir, f\"vol_{i:03d}.mrc\"))\n\n    @pytest.mark.parametrize(\n        \"ctf, downsample_dim, flip_vol\",\n        [\n            (None, \"16\", False),\n            (\"CTF-Test\", \"16\", True),\n            pytest.param(\n                \"CTF-Test\",\n                \"64\",\n                False,\n                marks=pytest.mark.xfail(\n                    raises=AssertionError, reason=\"box size > resolution\"\n                ),\n            ),\n        ],\n        indirect=[\"ctf\"],\n        ids=[\n            \"no.CTF,downsample.16,flip.False\",\n            \"with.CTF,downsample.16,flip.True\",\n            \"with.CTF,downsample.64,flip.False\",\n        ],\n    )\n    def test_landscape_full(\n        self,\n        tmpdir_factory,\n        train_cmd,\n        particles,\n        poses,\n        ctf,\n        indices,\n        downsample_dim,\n        flip_vol,\n    ):\n        outdir = self.get_outdir(\n            tmpdir_factory, train_cmd, particles, indices, poses, ctf\n        )\n        args = [outdir, \"4\", \"-N\", \"20\"]\n        if downsample_dim is not None:\n            args += [\"--downsample\", downsample_dim]\n        if flip_vol:\n            args += [\"--flip\"]\n\n        parser = argparse.ArgumentParser()\n        analyze_landscape_full.add_args(parser)\n        analyze_landscape_full.main(parser.parse_args(args))\n\n    @pytest.mark.parametrize(\"ctf\", [\"CTF-Test\"], indirect=True, ids=[\"with.CTF\"])\n    def test_landscape_notebook(\n        self, tmpdir_factory, train_cmd, particles, poses, ctf, indices\n    ):\n        \"\"\"Execute the demo Jupyter notebooks produced by landscape analysis.\"\"\"\n\n        outdir = self.get_outdir(\n            tmpdir_factory, train_cmd, particles, indices, poses, ctf\n        )\n        orig_cwd = os.path.abspath(os.getcwd())\n        os.chdir(os.path.join(outdir, \"landscape.4\"))\n        notebook_fl = \"cryoDRGN_analyze_landscape.ipynb\"\n        assert os.path.exists(notebook_fl)\n\n        with open(notebook_fl) as ff:\n            nb_in = nbformat.read(ff, nbformat.NO_CONVERT)\n\n        try:\n            ExecutePreprocessor(timeout=600, kernel_name=\"python3\").preprocess(nb_in)\n        except CellExecutionError as e:\n            os.chdir(orig_cwd)\n            raise e\n\n        os.chdir(orig_cwd)\n\n    @pytest.mark.parametrize(\n        \"ctf, seed, steps, points\",\n        [\n            (None, 915, 2, None),\n            (\"CTF-Test\", 321, 3, None),\n            (\"CTF-Test\", 701, 2, 3),\n            (\"CTF-Test\", 544, 3, 10),\n        ],\n        indirect=[\"ctf\"],\n        ids=[\n            \"no.CTF,two.steps,default.points\",\n            \"with.CTF,three.steps,default.points\",\n            \"with.CTF,two.steps,three.points\",\n            \"with.CTF,three.steps,ten.points\",\n        ],\n    )\n    def test_direct_traversal(\n        self,\n        tmpdir_factory,\n        train_cmd,\n        particles,\n        poses,\n        ctf,\n        indices,\n        seed,\n        steps,\n        points,\n    ):\n        outdir = self.get_outdir(\n            tmpdir_factory, train_cmd, particles, indices, poses, ctf\n        )\n        random.seed(seed)\n        anchors = [str(anchor) for anchor in random.sample(range(100), steps)]\n\n        parser = argparse.ArgumentParser()\n        direct_traversal.add_args(parser)\n        args = [os.path.join(outdir, \"z.4.pkl\"), \"--anchors\"] + anchors\n        if points is not None:\n            args += [\"-n\", str(points)]\n\n        direct_traversal.main(parser.parse_args(args))\n\n    @pytest.mark.parametrize(\n        \"ctf, epoch, seed, steps\",\n        [(None, 4, 915, 5), (\"CTF-Test\", 3, 321, 2), (\"CTF-Test\", 4, 655, 3)],\n        indirect=[\"ctf\"],\n    )\n    def test_graph_traversal(\n        self,\n        tmpdir_factory,\n        train_cmd,\n        particles,\n        poses,\n        ctf,\n        indices,\n        epoch,\n        seed,\n        steps,\n    ):\n        outdir = self.get_outdir(\n            tmpdir_factory, train_cmd, particles, indices, poses, ctf\n        )\n        random.seed(seed)\n\n        if steps == 2:\n            anchors = [\"95\", \"35\"]\n        else:\n            anchors = [\"95\"]\n            anchors += [\n                str(anchor)\n                for anchor in random.sample(\n                    list(set(range(100)) - {\"95\", \"35\"}), steps - 2\n                )\n            ]\n            anchors += [\"35\"]\n\n        parser = argparse.ArgumentParser()\n        graph_traversal.add_args(parser)\n        args = parser.parse_args(\n            [\n                os.path.join(outdir, f\"z.{epoch}.pkl\"),\n                \"--anchors\",\n            ]\n            + anchors\n            + [\"--max-neighbors\", \"20\", \"--avg-neighbors\", \"10\"]\n            + [\n                \"--outind\",\n                os.path.join(outdir, f\"graph_traversal_path.{epoch}.txt\"),\n                \"--outtxt\",\n                os.path.join(outdir, f\"graph_traversal_zpath.{epoch}.txt\"),\n            ]\n        )\n        graph_traversal.main(args)\n\n    @pytest.mark.parametrize(\"ctf\", [\"CTF-Test\"], indirect=True, ids=[\"with.CTF\"])\n    @pytest.mark.parametrize(\"epoch\", [3, 4])\n    def test_eval_volume(\n        self, tmpdir_factory, train_cmd, particles, poses, ctf, indices, epoch\n    ):\n        outdir = self.get_outdir(\n            tmpdir_factory, train_cmd, particles, indices, poses, ctf\n        )\n        parser = argparse.ArgumentParser()\n        eval_vol.add_args(parser)\n        args = parser.parse_args(\n            [\n                os.path.join(outdir, f\"weights.{epoch}.pkl\"),\n                \"--config\",\n                os.path.join(outdir, \"config.yaml\"),\n                \"--zfile\",\n                os.path.join(outdir, f\"graph_traversal_zpath.{epoch}.txt\"),\n                \"-o\",\n                os.path.join(outdir, \"eval_vols\"),\n            ]\n        )\n        eval_vol.main(args)\n\n    @pytest.mark.parametrize(\"ctf\", [\"CTF-Test\"], indirect=True, ids=[\"with.CTF\"])\n    @pytest.mark.parametrize(\"epoch\", [3, 4])\n    def test_eval_images(\n        self, tmpdir_factory, train_cmd, particles, poses, ctf, indices, epoch\n    ):\n        outdir = self.get_outdir(\n            tmpdir_factory, train_cmd, particles, indices, poses, ctf\n        )\n        args = eval_images.add_args(argparse.ArgumentParser()).parse_args(\n            [\n                particles.path,\n                os.path.join(outdir, f\"weights.{epoch}.pkl\"),\n                \"--config\",\n                os.path.join(outdir, \"config.yaml\"),\n                \"-o\",\n                os.path.join(outdir, f\"out_eval_images_losses.{epoch}.pkl\"),\n                \"--out-z\",\n                os.path.join(outdir, f\"out_eval_images_z.{epoch}.pkl\"),\n                \"--poses\",\n                poses.path,\n                \"--log-interval\",\n                \"1\",\n                \"--verbose\",\n            ]\n        )\n        if train_cmd == \"train_dec\":\n            with pytest.raises(NotImplementedError):\n                eval_images.main(args)\n        else:\n            eval_images.main(args)\n\n    @pytest.mark.parametrize(\"ctf\", [\"CTF-Test\"], indirect=True, ids=[\"with.CTF\"])\n    @pytest.mark.parametrize(\n        \"epoch, palette, plot_outdir, plot_types\",\n        [\n            (-1, \"rocket\", None, None),\n            pytest.param(\n                4,\n                \"Rocket\",\n                None,\n                None,\n                marks=pytest.mark.xfail(\n                    raises=ValueError, reason=\"palette not available in seaborn!\"\n                ),\n            ),\n            (3, None, None, [\"kde\", \"scatter\"]),\n            (4, None, \"plots\", [\"kde\"]),\n        ],\n        ids=[\n            \"plot.defaults\",\n            \"plot.defaults,bad.palette\",\n            \"all.plots,epoch.3\",\n            \"kdeplot.only,chosen.outdir\",\n        ],\n    )\n    def test_plot_classes(\n        self,\n        tmpdir_factory,\n        train_cmd,\n        particles,\n        poses,\n        ctf,\n        indices,\n        epoch,\n        palette,\n        plot_outdir,\n        plot_types,\n    ):\n        outdir = self.get_outdir(\n            tmpdir_factory, train_cmd, particles, indices, poses, ctf\n        )\n        ind = utils.load_pkl(indices.path) if indices.path is not None else None\n        particles_n = ImageSource.from_file(particles.path, indices=ind, lazy=True).n\n        lbl_file = os.path.join(outdir, \"plot-classes.pkl\")\n        if not os.path.exists(lbl_file):\n            labels = np.array([0 if i % 3 == 0 else 1 for i in range(particles_n)])\n            utils.save_pkl(labels, lbl_file)\n\n        parser = argparse.ArgumentParser()\n        plot_classes.add_args(parser)\n        args = [outdir, str(epoch), \"--labels\", lbl_file]\n        if palette is not None:\n            args += [\"--palette\", palette]\n        if plot_outdir is not None:\n            args += [\"--outdir\", os.path.join(outdir, plot_outdir)]\n        if plot_types is not None:\n            args += [\"--plot-types\"] + plot_types\n\n        plot_classes.main(parser.parse_args(args))\n        if plot_outdir is not None:\n            use_outdir = os.path.join(outdir, plot_outdir)\n        elif epoch == -1:\n            use_outdir = os.path.join(outdir, \"analyze\")\n        else:\n            use_outdir = os.path.join(outdir, f\"analyze.{epoch}\")\n\n        if plot_types is None:\n            plot_types = [\"scatter\"]\n\n        scatter_fl = os.path.join(use_outdir, \"umap_scatter_classes.png\")\n        kde_fl = os.path.join(use_outdir, \"umap_kde_classes.png\")\n        assert os.path.exists(scatter_fl) == (\"scatter\" in plot_types)\n        assert os.path.exists(kde_fl) == (\"kde\" in plot_types)\n\n    @pytest.mark.parametrize(\"ctf\", [None, \"CTF-Test\"], indirect=True)\n    def test_clean_all(self, tmpdir_factory, train_cmd, particles, poses, ctf, indices):\n        outdir = self.get_outdir(\n            tmpdir_factory, train_cmd, particles, indices, poses, ctf\n        )\n        parser = argparse.ArgumentParser()\n        clean.add_args(parser)\n\n        clean.main(parser.parse_args([os.path.relpath(outdir)]))\n        shutil.rmtree(outdir)\n\n\n@pytest.mark.parametrize(\n    \"particles\", [\"toy.mrcs\", \"toy.star\", \"toy.txt\"], indirect=True\n)\n@pytest.mark.parametrize(\"poses\", [\"toy-poses\", \"toy-angles\"], indirect=True)\n@pytest.mark.parametrize(\"batch_size\", [\"24\", \"36\"], ids=(\"batch24\", \"batch36\"))\n@pytest.mark.parametrize(\"use_amp\", [False, True], ids=(\"no-amp\", \"use-amp\"))\ndef test_homogeneous_with_poses(tmpdir, particles, poses, batch_size, use_amp):\n    args = [\n        particles.path,\n        \"-o\",\n        str(tmpdir),\n        \"-n\",\n        \"10\",\n        \"--poses\",\n        poses.path,\n        \"--dim\",\n        \"12\",\n        \"-b\",\n        batch_size,\n    ]\n    if not use_amp:\n        args += [\"--no-amp\"]\n\n    parser = argparse.ArgumentParser()\n    train_nn.add_args(parser)\n    train_nn.main(parser.parse_args(args))\n    assert \"weights.10.pkl\" in os.listdir(tmpdir)\n\n\n@pytest.mark.parametrize(\n    \"train_dir\",\n    [{\"train_cmd\": \"train_nn\", \"epochs\": 5}, {\"train_cmd\": \"train_vae\", \"epochs\": 5}],\n    indirect=True,\n)\n@pytest.mark.parametrize(\"load_epoch\", [1, 3])\n@pytest.mark.parametrize(\"train_epochs\", [4, 5, 6])\ndef test_frompose_train_and_from_checkpoint(trained_dir, load_epoch, train_epochs):\n    trained_dir.train_load_epoch(load_epoch, train_epochs)\n\n\n@pytest.mark.parametrize(\"particles\", [\"tilts.star\"], indirect=True)\n@pytest.mark.parametrize(\"indices\", [None, \"just-4\"], indirect=True)\n@pytest.mark.parametrize(\"poses\", [\"tilt-poses\"], indirect=True)\n@pytest.mark.parametrize(\"ctf\", [\"CTF-Tilt\"], indirect=True)\n@pytest.mark.parametrize(\"datadir\", [\"default-datadir\"], indirect=True)\nclass TestStarFixedHomo:\n    \"\"\"Run reconstructions using particles from a .star file as input.\"\"\"\n\n    def test_train_model(self, tmpdir, particles, indices, poses, ctf, datadir):\n        args = [\n            particles.path,\n            \"--datadir\",\n            datadir.path,\n            \"--poses\",\n            poses.path,\n            \"--ctf\",\n            ctf.path,\n            \"-o\",\n            str(tmpdir),\n            \"--dim\",\n            \"32\",\n        ]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n\n        parser = argparse.ArgumentParser()\n        train_nn.add_args(parser)\n        train_nn.main(parser.parse_args(args))\n"
  },
  {
    "path": "tests/test_reconstruct_tilt.py",
    "content": "\"\"\"Running an experiment of training followed by downstream analyses.\"\"\"\n\nimport pytest\nimport argparse\nimport os.path\nimport shutil\nimport pickle\nimport numpy as np\nimport nbformat\nfrom nbconvert.preprocessors import ExecutePreprocessor\n\nfrom cryodrgn.commands import (\n    analyze,\n    backproject_voxel,\n    train_vae,\n    abinit_homo_old,\n    abinit_het_old,\n    filter,\n)\nfrom cryodrgn.commands_utils import filter_star\nfrom cryodrgn.dataset import TiltSeriesData\nfrom cryodrgn import utils\n\n\n@pytest.mark.parametrize(\"particles\", [\"tilts.star\"], indirect=True)\n@pytest.mark.parametrize(\n    \"indices, ntilts\",\n    [(\"just-4\", None), (\"just-5\", None), (\"just-4\", 30), (\"just-5\", 3)],\n    indirect=[\"indices\"],\n)\n@pytest.mark.parametrize(\"poses\", [\"tilt-poses\"], indirect=True)\n@pytest.mark.parametrize(\"ctf\", [\"CTF-Tilt\"], indirect=True)\n@pytest.mark.parametrize(\"datadir\", [\"default-datadir\"], indirect=True)\nclass TestTiltFixedHetero:\n    \"\"\"Run heterogeneous reconstruction using tilt series from a .star file and poses.\n\n    We use two sets of indices, one that produces a tilt series with all particles\n    having the same number of tilts and another that produces a ragged tilt-series.\n    \"\"\"\n\n    def get_outdir(\n        self, tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts\n    ):\n        dirname = os.path.join(\n            \"TiltFixedHetero\",\n            particles.label,\n            poses.label,\n            ctf.label,\n            indices.label,\n            datadir.label,\n            f\"ntilts.{ntilts}\" if ntilts is not None else \"ntilts.def\",\n        )\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n\n        return odir\n\n    def test_train_model(\n        self, tmpdir_factory, particles, indices, poses, ctf, datadir, ntilts\n    ):\n        outdir = self.get_outdir(\n            tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts\n        )\n        args = [\n            particles.path,\n            \"--datadir\",\n            datadir.path,\n            \"--encode-mode\",\n            \"tilt\",\n            \"--poses\",\n            poses.path,\n            \"--ctf\",\n            ctf.path,\n            \"--num-epochs\",\n            \"5\",\n            \"--zdim\",\n            \"4\",\n            \"-o\",\n            outdir,\n            \"--tdim\",\n            \"16\",\n            \"--enc-dim\",\n            \"16\",\n            \"--dec-dim\",\n            \"16\",\n            \"--no-analysis\",\n        ]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n        if ntilts is not None:\n            args += [\"--ntilts\", str(ntilts)]\n\n        parser = argparse.ArgumentParser()\n        train_vae.add_args(parser)\n        args = parser.parse_args(args)\n        train_vae.main(args)\n\n    def test_filter_command(\n        self, tmpdir_factory, particles, indices, poses, ctf, datadir, ntilts\n    ):\n        outdir = self.get_outdir(\n            tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts\n        )\n\n        # filter the tilt-series particles\n        args = [\n            particles.path,\n            \"--et\",\n            \"-o\",\n            os.path.join(outdir, \"filtered_sta_testing_bin8.star\"),\n        ]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n        parser = argparse.ArgumentParser()\n        filter_star.add_args(parser)\n        filter_star.main(parser.parse_args(args))\n\n        # need to filter poses and CTFs manually due to tilt indices\n        pt, tp = TiltSeriesData.parse_particle_tilt(particles.path)\n        ind = utils.load_pkl(indices.path)\n        new_ind = ind[:3]\n        tilt_ind = TiltSeriesData.particles_to_tilts(pt, ind)\n\n        rot, trans = utils.load_pkl(poses.path)\n        rot, trans = rot[tilt_ind], trans[tilt_ind]\n        utils.save_pkl((rot, trans), os.path.join(outdir, \"filtered_sta_pose.pkl\"))\n        ctf_mat = utils.load_pkl(ctf.path)[tilt_ind]\n        utils.save_pkl(ctf_mat, os.path.join(outdir, \"filtered_sta_ctf.pkl\"))\n        utils.save_pkl(new_ind, os.path.join(outdir, \"filtered_ind.pkl\"))\n        args = [\n            os.path.join(outdir, \"filtered_sta_testing_bin8.star\"),\n            \"--datadir\",\n            datadir.path,\n            \"--encode-mode\",\n            \"tilt\",\n            \"--ntilts\",\n            \"5\",\n            \"--poses\",\n            os.path.join(outdir, \"filtered_sta_pose.pkl\"),\n            \"--ctf\",\n            os.path.join(outdir, \"filtered_sta_ctf.pkl\"),\n            \"--ind\",\n            os.path.join(outdir, \"filtered_ind.pkl\"),\n            \"--num-epochs\",\n            \"5\",\n            \"--zdim\",\n            \"4\",\n            \"-o\",\n            os.path.join(outdir, \"filtered\"),\n            \"--tdim\",\n            \"16\",\n            \"--enc-dim\",\n            \"16\",\n            \"--dec-dim\",\n            \"16\",\n            \"--no-analysis\",\n        ]\n        parser = argparse.ArgumentParser()\n        train_vae.add_args(parser)\n        train_vae.main(parser.parse_args(args))\n\n    def test_analyze(\n        self, tmpdir_factory, particles, indices, poses, ctf, datadir, ntilts\n    ):\n        \"\"\"Produce standard analyses for a particular epoch.\"\"\"\n        outdir = self.get_outdir(\n            tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts\n        )\n\n        parser = argparse.ArgumentParser()\n        analyze.add_args(parser)\n        analyze.main(\n            parser.parse_args(\n                [\n                    outdir,\n                    \"5\",  # Epoch number to analyze - 1-indexed\n                    \"--pc\",\n                    \"3\",  # Number of principal component traversals to generate\n                    \"--ksample\",\n                    \"2\",  # Number of kmeans samples to generate\n                ]\n            )\n        )\n        assert os.path.exists(os.path.join(outdir, \"analyze.5\"))\n\n    @pytest.mark.parametrize(\n        \"new_indices_file\",\n        [None, \"filtered_ind.pkl\"],\n        ids=(\"no-new-ind\", \"new-ind\"),\n    )\n    def test_backproject(\n        self,\n        tmpdir_factory,\n        particles,\n        indices,\n        poses,\n        ctf,\n        datadir,\n        ntilts,\n        new_indices_file,\n    ):\n        \"\"\"Run backprojection using the given particles.\"\"\"\n        outdir = self.get_outdir(\n            tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts\n        )\n        args = [\n            os.path.join(outdir, \"filtered_sta_testing_bin8.star\"),\n            \"--datadir\",\n            datadir.path,\n            \"--tilt\",\n            \"--poses\",\n            os.path.join(outdir, \"filtered_sta_pose.pkl\"),\n            \"--ctf\",\n            os.path.join(outdir, \"filtered_sta_ctf.pkl\"),\n            \"-o\",\n            os.path.join(outdir, \"filtered\"),\n            \"-d\",\n            \"2.93\",\n            \"--no-half-maps\",\n        ]\n        if new_indices_file is not None:\n            args += [\"--ind\", os.path.join(outdir, new_indices_file)]\n\n        parser = argparse.ArgumentParser()\n        backproject_voxel.add_args(parser)\n        backproject_voxel.main(parser.parse_args(args))\n        assert os.path.exists(os.path.join(outdir, \"filtered\", \"backproject.mrc\"))\n        shutil.rmtree(os.path.join(outdir, \"filtered\"))\n\n    @pytest.mark.parametrize(\"nb_lbl\", [\"cryoDRGN_figures\", \"cryoDRGN_ET_viz\"])\n    def test_notebooks(\n        self, tmpdir_factory, particles, indices, poses, ctf, datadir, ntilts, nb_lbl\n    ):\n        \"\"\"Execute the demonstration Jupyter notebooks produced by analysis.\"\"\"\n        outdir = self.get_outdir(\n            tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts\n        )\n        orig_cwd = os.path.abspath(os.getcwd())\n        os.chdir(os.path.join(outdir, \"analyze.5\"))\n        assert os.path.exists(f\"{nb_lbl}.ipynb\"), \"Upstream tests have failed!\"\n\n        with open(f\"{nb_lbl}.ipynb\") as ff:\n            nb_in = nbformat.read(ff, nbformat.NO_CONVERT)\n\n        ExecutePreprocessor(timeout=600, kernel_name=\"python3\").preprocess(nb_in)\n        os.chdir(orig_cwd)\n\n    @pytest.mark.parametrize(\"plotind\", [False, True], ids=[\"dontsave.ind\", \"save.ind\"])\n    def test_interactive_filtering(\n        self, tmpdir_factory, particles, indices, poses, ctf, datadir, ntilts, plotind\n    ):\n        \"\"\"Launch interface for filtering particles using model covariates.\"\"\"\n        outdir = self.get_outdir(\n            tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts\n        )\n        parser = argparse.ArgumentParser()\n        filter.add_args(parser)\n        sel_dir = os.path.join(outdir, \"analyze.5\")\n        args = [outdir] + [\"--epoch\", \"5\", \"--force\", \"--sel-dir\", sel_dir]\n        if plotind:\n            ind_fl = os.path.join(outdir, \"analyze.5\", \"tmp_ind_test.pkl\")\n            with open(ind_fl, \"wb\") as f:\n                pickle.dump(np.array([1, 2]), f)\n            args += [\"--plot-inds\", ind_fl]\n        filter.main(parser.parse_args(args))\n\n        if plotind:\n            assert os.path.exists(os.path.join(sel_dir, \"indices.pkl\"))\n            with open(os.path.join(sel_dir, \"indices.pkl\"), \"rb\") as f:\n                inds = pickle.load(f)\n            assert isinstance(inds, np.ndarray)\n            assert len(inds) == 2\n            assert os.path.exists(os.path.join(sel_dir, \"indices_inverse.pkl\"))\n            with open(os.path.join(sel_dir, \"indices_inverse.pkl\"), \"rb\") as f:\n                inv_inds = pickle.load(f)\n            assert isinstance(inv_inds, np.ndarray)\n        else:\n            assert not os.path.exists(os.path.join(sel_dir, \"indices.pkl\"))\n            assert not os.path.exists(os.path.join(sel_dir, \"indices_inverse.pkl\"))\n\n    @pytest.mark.parametrize(\"newinds\", [\"indices.pkl\", \"indices_inverse.pkl\"])\n    def test_refiltering(\n        self, tmpdir_factory, particles, indices, poses, ctf, datadir, ntilts, newinds\n    ):\n        \"\"\"Use particle index creating during analysis.\"\"\"\n        outdir = self.get_outdir(\n            tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts\n        )\n\n        args = [\n            particles.path,\n            \"--datadir\",\n            datadir.path,\n            \"--encode-mode\",\n            \"tilt\",\n            \"--poses\",\n            poses.path,\n            \"--ctf\",\n            ctf.path,\n            \"--ind\",\n            os.path.join(outdir, \"analyze.5\", newinds),\n            \"--num-epochs\",\n            \"3\",\n            \"--zdim\",\n            \"8\",\n            \"-o\",\n            os.path.join(outdir, \"refiltered\"),\n            \"--tdim\",\n            \"16\",\n            \"--enc-dim\",\n            \"16\",\n            \"--dec-dim\",\n            \"16\",\n            \"--no-analysis\",\n            \"--checkpoint\",\n            \"1\",\n        ]\n        parser = argparse.ArgumentParser()\n        train_vae.add_args(parser)\n        train_vae.main(parser.parse_args(args))\n        assert os.path.exists(os.path.join(outdir, \"refiltered\", \"weights.3.pkl\"))\n        assert not os.path.exists(os.path.join(outdir, \"refiltered\", \"weights.4.pkl\"))\n\n\n@pytest.mark.skip(reason=\"Tilt-based abinit not implemented yet\")\n@pytest.mark.parametrize(\"particles\", [\"tilts.star\"], indirect=True)\n@pytest.mark.parametrize(\"indices\", [None, \"just-4\"], indirect=True)\n@pytest.mark.parametrize(\"ctf\", [\"CTF-Tilt\"], indirect=True)\n@pytest.mark.parametrize(\"datadir\", [\"default-datadir\"], indirect=True)\nclass TestTiltAbinitHomo:\n    def test_train_model(self, tmpdir, particles, indices, ctf, datadir):\n        args = [\n            particles.path,\n            \"--datadir\",\n            datadir.path,\n            \"--ctf\",\n            ctf.path,\n            \"-o\",\n            str(tmpdir),\n            \"--dim\",\n            \"4\",\n            \"--layers\",\n            \"2\",\n            \"--t-extent\",\n            \"4.0\",\n            \"--t-ngrid\",\n            \"2\",\n            \"--pretrain=1\",\n            \"--num-epochs\",\n            \"3\",\n            \"--ps-freq\",\n            \"2\",\n        ]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n\n        parser = argparse.ArgumentParser()\n        abinit_homo_old.add_args(parser)\n        args = parser.parse_args(args)\n        abinit_homo_old.main(args)\n\n\n@pytest.mark.skip(reason=\"Tilt-based abinit not implemented yet\")\n@pytest.mark.parametrize(\"particles\", [\"tilts.star\"], indirect=True)\n@pytest.mark.parametrize(\n    \"indices\", [None, \"just-4\"], indirect=True, ids=[\"no.ind\", \"ind.4\"]\n)\n@pytest.mark.parametrize(\"ctf\", [\"CTF-Tilt\"], indirect=True)\n@pytest.mark.parametrize(\"datadir\", [\"default-datadir\"], indirect=True)\nclass TestTiltAbinitHetero:\n    def get_outdir(self, tmpdir_factory, particles, ctf, indices, datadir):\n        dirname = os.path.join(\n            \"TiltFixedHetero\",\n            particles.label,\n            ctf.label,\n            indices.label,\n            datadir.label,\n        )\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n\n        return odir\n\n    def test_train_model(self, tmpdir_factory, particles, indices, ctf, datadir):\n        outdir = self.get_outdir(tmpdir_factory, particles, ctf, indices, datadir)\n        args = [\n            particles.path,\n            \"--datadir\",\n            datadir.path,\n            \"--encode-mode\",\n            \"tilt\",\n            \"--ctf\",\n            ctf.path,\n            \"--num-epochs\",\n            \"5\",\n            \"--zdim\",\n            \"2\",\n            \"-o\",\n            outdir,\n            \"--tdim\",\n            \"16\",\n            \"--enc-dim\",\n            \"16\",\n            \"--dec-dim\",\n            \"16\",\n            \"--no-analysis\",\n        ]\n        if indices.path is not None:\n            args += [\"--ind\", indices.path]\n\n        parser = argparse.ArgumentParser()\n        abinit_het_old.add_args(parser)\n        abinit_het_old.main(parser.parse_args(args))\n\n        assert os.path.exists(os.path.join(outdir, \"weights.3.pkl\"))\n        assert not os.path.exists(os.path.join(outdir, \"weights.4.pkl\"))\n        assert os.path.exists(os.path.join(outdir, \"analyze.3\"))\n\n    @pytest.mark.parametrize(\"epoch\", [2, 3], ids=[\"epoch.2\", \"epoch.3\"])\n    def test_analyze(self, tmpdir_factory, particles, indices, ctf, datadir, epoch):\n        \"\"\"Produce standard analyses for a particular epoch.\"\"\"\n        outdir = self.get_outdir(tmpdir_factory, particles, ctf, indices, datadir)\n\n        parser = argparse.ArgumentParser()\n        analyze.add_args(parser)\n        analyze.main(\n            parser.parse_args(\n                [\n                    outdir,\n                    str(epoch),  # Epoch number to analyze - 1-indexed\n                    \"--pc\",\n                    \"1\",  # Number of principal component traversals to generate\n                    \"--ksample\",\n                    \"2\",  # Number of kmeans samples to generate\n                ]\n            )\n        )\n        assert os.path.exists(os.path.join(outdir, f\"analyze.{epoch}\"))\n\n    @pytest.mark.parametrize(\"nb_lbl\", [\"cryoDRGN_figures\", \"cryoDRGN_ET_viz\"])\n    def test_notebooks(self, tmpdir_factory, particles, indices, ctf, datadir, nb_lbl):\n        \"\"\"Execute the demonstration Jupyter notebooks produced by analysis.\"\"\"\n\n        outdir = self.get_outdir(tmpdir_factory, particles, ctf, indices, datadir)\n        orig_cwd = os.path.abspath(os.getcwd())\n        os.chdir(os.path.join(outdir, \"analyze.3\"))\n        assert os.path.exists(f\"{nb_lbl}.ipynb\"), \"Upstream tests have failed!\"\n\n        with open(f\"{nb_lbl}.ipynb\") as ff:\n            nb_in = nbformat.read(ff, nbformat.NO_CONVERT)\n\n        ExecutePreprocessor(timeout=600, kernel_name=\"python3\").preprocess(nb_in)\n        os.chdir(orig_cwd)\n\n    @pytest.mark.parametrize(\"plotind\", [False, True], ids=[\"save.ind\", \"dontsave.ind\"])\n    def test_interactive_filtering(\n        self, tmpdir_factory, particles, indices, ctf, datadir, plotind\n    ):\n        \"\"\"Launch interface for filtering particles using model covariates.\"\"\"\n\n        outdir = self.get_outdir(tmpdir_factory, particles, ctf, indices, datadir)\n        parser = argparse.ArgumentParser()\n        filter.add_args(parser)\n        sel_dir = os.path.join(outdir, \"analyze.3\")\n        args = [outdir] + [\"--epoch\", \"3\", \"--force\", \"--sel-dir\", sel_dir]\n        if plotind:\n            ind_fl = os.path.join(outdir, \"analyze.3\", \"tmp_ind_test.pkl\")\n            with open(ind_fl, \"wb\") as f:\n                pickle.dump(np.array([1, 2]), f)\n            args += [\"--plot-inds\", ind_fl]\n\n        filter.main(parser.parse_args(args))\n        if plotind:\n            assert os.path.exists(os.path.join(sel_dir, \"indices.pkl\"))\n            with open(os.path.join(sel_dir, \"indices.pkl\"), \"rb\") as f:\n                inds = pickle.load(f)\n            assert isinstance(inds, np.ndarray)\n            assert len(inds) == 2\n            assert os.path.exists(os.path.join(sel_dir, \"indices_inverse.pkl\"))\n            with open(os.path.join(sel_dir, \"indices_inverse.pkl\"), \"rb\") as f:\n                inv_inds = pickle.load(f)\n            assert isinstance(inv_inds, np.ndarray)\n        else:\n            assert not os.path.exists(os.path.join(sel_dir, \"indices.pkl\"))\n            assert not os.path.exists(os.path.join(sel_dir, \"indices_inverse.pkl\"))\n\n    @pytest.mark.parametrize(\"newinds\", [\"indices.pkl\", \"indices_inverse.pkl\"])\n    def test_refiltering(\n        self, tmpdir_factory, particles, indices, ctf, datadir, newinds\n    ):\n        \"\"\"Use particle index creating during analysis.\"\"\"\n        outdir = self.get_outdir(tmpdir_factory, particles, ctf, indices, datadir)\n        shutil.rmtree(outdir)\n\n        args = [\n            particles.path,\n            \"--datadir\",\n            datadir.path,\n            \"--encode-mode\",\n            \"tilt\",\n            \"--ctf\",\n            ctf.path,\n            \"--ind\",\n            os.path.join(outdir, \"analyze.3\", newinds),\n            \"--num-epochs\",\n            \"2\",\n            \"--zdim\",\n            \"8\",\n            \"-o\",\n            os.path.join(outdir, \"refiltered\"),\n            \"--tdim\",\n            \"16\",\n            \"--enc-dim\",\n            \"16\",\n            \"--dec-dim\",\n            \"16\",\n            \"--no-analysis\",\n            \"--checkpoint\",\n            \"1\",\n        ]\n        parser = argparse.ArgumentParser()\n        abinit_het_old.add_args(parser)\n        abinit_het_old.main(parser.parse_args(args))\n        assert os.path.exists(os.path.join(outdir, \"refiltered\", \"weights.2.pkl\"))\n        assert not os.path.exists(os.path.join(outdir, \"refiltered\", \"weights.3.pkl\"))\n\n        shutil.rmtree(outdir)\n"
  },
  {
    "path": "tests/test_relion.py",
    "content": "\"\"\"Tests of compatibility with RELION formats used to produce input .star files.\"\"\"\n\nimport pytest\nimport argparse\nimport os\nimport pickle\nimport numpy as np\nfrom cryodrgn.commands import parse_ctf_star, parse_pose_star\nfrom cryodrgn.commands_utils import filter_star, select_random\nfrom cryodrgn.starfile import parse_star, write_star, Starfile\nfrom cryodrgn.utils import load_pkl\n\n\n@pytest.fixture\ndef rln_starfile(request):\n    return os.path.join(pytest.DATADIR, request.param)\n\n\n@pytest.mark.parametrize(\n    \"rln_starfile, index_fraction, index_seed\",\n    [\n        (\"relion31.star\", 0.4, 55),\n        (\"relion31.v2.star\", 0.3, 101),\n        (\"relion31.6opticsgroups.star\", 0.2, 155),\n        (\"relion5.star\", 0.1, 201),\n    ],\n    indirect=[\"rln_starfile\"],\n)\nclass TestFilterStar:\n    def get_outdir(self, tmpdir_factory, rln_starfile, index_seed, index_fraction):\n        dirname = os.path.join(\n            \"r31_FilterStar\", rln_starfile, str(index_seed), str(index_fraction)\n        )\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n\n        return odir\n\n    def test_command(self, tmpdir_factory, rln_starfile, index_seed, index_fraction):\n        outlbl = os.path.basename(rln_starfile)\n        outdir = self.get_outdir(tmpdir_factory, outlbl, index_seed, index_fraction)\n        indata, in_optics = parse_star(rln_starfile)\n        sel_file = os.path.join(outdir, \"random-index.pkl\")\n\n        parser = argparse.ArgumentParser()\n        select_random.add_args(parser)\n        select_random.main(\n            parser.parse_args(\n                [\n                    str(indata.shape[0]),\n                    \"-o\",\n                    sel_file,\n                    \"--frac\",\n                    str(index_fraction),\n                    \"--seed\",\n                    str(index_seed),\n                ]\n            )\n        )\n        selected = load_pkl(sel_file)\n        assert len(selected) == int(indata.shape[0] * index_fraction)\n\n        parser = argparse.ArgumentParser()\n        filter_star.add_args(parser)\n        outfile = os.path.join(\n            outdir, f\"fltr_{outlbl}_{index_seed}-{index_fraction}.star\"\n        )\n        args = [f\"{rln_starfile}\", \"-o\", outfile, \"--ind\", sel_file]\n        filter_star.main(parser.parse_args(args))\n\n        outdata, out_optics = parse_star(outfile)\n        assert (out_optics is None) == (in_optics is None)\n        assert outdata.shape[0] == len(selected)\n        assert out_optics.shape[0] == len(indata[\"_rlnOpticsGroup\"][selected].unique())\n        assert (indata.loc[selected].values == outdata.values).all()\n\n    def test_relion30_consistency(\n        self, tmpdir_factory, rln_starfile, index_seed, index_fraction\n    ):\n        outlbl = os.path.basename(rln_starfile)\n        outdir = self.get_outdir(tmpdir_factory, outlbl, index_seed, index_fraction)\n\n        starfile = Starfile(rln_starfile)\n        sel_file = os.path.join(outdir, \"random-index.pkl\")\n        write_star(os.path.join(outdir, \"r30.star\"), data=starfile.to_relion30())\n        parser = argparse.ArgumentParser()\n        filter_star.add_args(parser)\n        new_outfile = os.path.join(\n            outdir, f\"fltr_{outlbl}_{index_seed}-{index_fraction}_r30.star\"\n        )\n        args = [os.path.join(outdir, \"r30.star\"), \"-o\", new_outfile, \"--ind\", sel_file]\n        filter_star.main(parser.parse_args(args))\n\n        orig_starfile = Starfile(\n            os.path.join(outdir, f\"fltr_{outlbl}_{index_seed}-{index_fraction}.star\")\n        )\n        selected = load_pkl(sel_file)\n        new_starfile = Starfile(new_outfile)\n        assert not new_starfile.relion31\n        assert new_starfile.df.shape[0] == len(selected)\n        new_data = new_starfile.df.loc[:, orig_starfile.df.columns].values\n        assert (orig_starfile.df.values == new_data).all()\n\n\n@pytest.mark.parametrize(\n    \"rln_starfile\",\n    [\n        \"relion31.star\",\n        \"relion31.v2.star\",\n        \"relion31.6opticsgroups.star\",\n        \"relion5.star\",\n    ],\n    indirect=True,\n)\n@pytest.mark.parametrize(\n    \"apix, resolution\", [(None, None), (1.5, None), (3.0, 256), (None, 128), (2.0, 128)]\n)\nclass TestParsePoseStar:\n    def get_outdir(self, tmpdir_factory, rln_starfile, apix, resolution):\n        dirname = os.path.join(\n            \"r31_ParsePoseStar\", rln_starfile, str(apix), str(resolution)\n        )\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n\n        return odir\n\n    def test_command(self, tmpdir_factory, rln_starfile, apix, resolution):\n        outlbl = os.path.basename(rln_starfile)\n        outdir = self.get_outdir(tmpdir_factory, outlbl, apix, resolution)\n\n        parser = argparse.ArgumentParser()\n        parse_pose_star.add_args(parser)\n        pose_file = os.path.join(outdir, \"orig-poses.pkl\")\n        starfile = Starfile(rln_starfile)\n        orig_apix, orig_D = starfile.apix, starfile.resolution\n\n        args = [f\"{rln_starfile}\", \"-o\", pose_file]\n        parse_pose_star.main(parser.parse_args(args))\n        with open(pose_file, \"rb\") as f:\n            rots, trans = pickle.load(f)\n\n        assert rots.shape == (starfile.df.shape[0], 3, 3)\n        assert trans.shape == (starfile.df.shape[0], 2)\n\n        new_posefile = os.path.join(outdir, \"parsed-poses.pkl\")\n        args = [f\"{rln_starfile}\", \"-o\", new_posefile]\n        if apix is not None:\n            args += [\"--Apix\", str(apix)]\n        if resolution is not None:\n            args += [\"-D\", str(resolution)]\n\n        parse_pose_star.main(parser.parse_args(args))\n        with open(new_posefile, \"rb\") as f:\n            new_rots, new_trans = pickle.load(f)\n\n        # only translation get modified when we don't use _rlnOrigin[X/Y]Angst\n        assert new_rots.shape == (starfile.df.shape[0], 3, 3)\n        assert np.allclose(rots, new_rots)\n        assert new_trans.shape == (starfile.df.shape[0], 2)\n\n        check_trans = trans.copy()\n        if apix is not None:\n            check_trans = (check_trans.T * orig_apix / apix).T\n        if resolution is not None:\n            check_trans = (check_trans.T * orig_D / resolution).T\n\n        assert np.allclose(check_trans, new_trans)\n\n    def test_relion30_consistency(self, tmpdir_factory, rln_starfile, apix, resolution):\n        outlbl = os.path.basename(rln_starfile)\n        outdir = self.get_outdir(tmpdir_factory, outlbl, apix, resolution)\n\n        starfile = Starfile(rln_starfile)\n        write_star(os.path.join(outdir, \"r30.star\"), data=starfile.to_relion30())\n        pose_file = os.path.join(outdir, \"parsed-poses_r30.pkl\")\n        parser = argparse.ArgumentParser()\n        parse_pose_star.add_args(parser)\n        args = [os.path.join(outdir, \"r30.star\"), \"-o\", pose_file]\n        if apix is not None:\n            args += [\"--Apix\", str(apix)]\n        if resolution is not None:\n            args += [\"-D\", str(resolution)]\n\n        parse_pose_star.main(parser.parse_args(args))\n        with open(pose_file, \"rb\") as f:\n            rots, trans = pickle.load(f)\n\n        assert rots.shape == (starfile.df.shape[0], 3, 3)\n        assert trans.shape == (starfile.df.shape[0], 2)\n\n        old_posefile = os.path.join(outdir, \"parsed-poses.pkl\")\n        with open(old_posefile, \"rb\") as f:\n            old_rots, old_trans = pickle.load(f)\n\n        assert np.allclose(old_rots, rots)\n        assert np.allclose(old_trans, trans)\n\n\n@pytest.mark.parametrize(\n    \"rln_starfile, apix, resolution\",\n    [\n        (\"relion31.star\", None, None),\n        (\"relion31.v2.star\", 1.5, None),\n        (\"relion31.6opticsgroups.star\", 3.0, 256),\n        (\"relion5.star\", None, 128),\n        (\"relion5.star\", 2.0, 128),\n    ],\n    indirect=[\"rln_starfile\"],\n)\n@pytest.mark.parametrize(\"kv\", [None, 300])\n@pytest.mark.parametrize(\"cs\", [None, 2.7])\n@pytest.mark.parametrize(\"w\", [None, 0.15])\n@pytest.mark.parametrize(\"ps\", [None, 1.0])\nclass TestParseCTFStar:\n    def get_outdir(self, tmpdir_factory, rln_starfile, apix, resolution, kv, cs, w, ps):\n        dirname = os.path.join(\n            \"r31_ParseCTFStar\",\n            rln_starfile,\n            str(apix),\n            str(resolution),\n            str(kv),\n            str(cs),\n            str(w),\n            str(ps),\n        )\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n\n        return odir\n\n    def test_command(\n        self, tmpdir_factory, rln_starfile, apix, resolution, kv, cs, w, ps\n    ):\n        outlbl = os.path.basename(rln_starfile)\n        outdir = self.get_outdir(\n            tmpdir_factory, outlbl, apix, resolution, kv, cs, w, ps\n        )\n\n        parser = argparse.ArgumentParser()\n        parse_ctf_star.add_args(parser)\n        out_fl = os.path.join(outdir, \"parsed-ctf.pkl\")\n        args = [rln_starfile, \"-o\", out_fl]\n        if apix is not None:\n            args += [\"--Apix\", str(apix)]\n        if resolution is not None:\n            args += [\"-D\", str(resolution)]\n        if kv is not None:\n            args += [\"--kv\", str(kv)]\n        if cs is not None:\n            args += [\"--cs\", str(cs)]\n        if w is not None:\n            args += [\"-w\", str(w)]\n        if ps is not None:\n            args += [\"--ps\", str(ps)]\n\n        parse_ctf_star.main(parser.parse_args(args))\n        starfile = Starfile(rln_starfile)\n        orig_apix, orig_D = starfile.apix, starfile.resolution\n        with open(os.path.join(out_fl), \"rb\") as f:\n            ctf_params = pickle.load(f)\n\n        new_apix = apix or orig_apix\n        new_D = resolution or orig_D\n        new_kv = kv or starfile.get_optics_values(\"_rlnVoltage\", dtype=float)\n        new_cs = cs or starfile.get_optics_values(\n            \"_rlnSphericalAberration\", dtype=float\n        )\n        new_w = w or starfile.get_optics_values(\"_rlnAmplitudeContrast\", dtype=float)\n        new_ps = ps or starfile.get_optics_values(\"_rlnPhaseShift\", dtype=float)\n\n        assert ctf_params.shape == (starfile.df.shape[0], 9)\n        assert (ctf_params[:, 1] == new_apix).all()\n        assert (ctf_params[:, 0] == new_D).all()\n\n        assert np.allclose(\n            starfile.get_optics_values(\"_rlnDefocusU\", dtype=float), ctf_params[:, 2]\n        )\n        assert np.allclose(\n            starfile.get_optics_values(\"_rlnDefocusV\", dtype=float), ctf_params[:, 3]\n        )\n        assert np.allclose(new_kv, ctf_params[:, 5])\n        assert np.allclose(new_cs, ctf_params[:, 6])\n        assert np.allclose(new_w, ctf_params[:, 7])\n        assert np.allclose(new_ps, ctf_params[:, 8])\n\n    def test_relion30_consistency(\n        self, tmpdir_factory, rln_starfile, apix, resolution, kv, cs, w, ps\n    ):\n        outlbl = os.path.basename(rln_starfile)\n        outdir = self.get_outdir(\n            tmpdir_factory, outlbl, apix, resolution, kv, cs, w, ps\n        )\n\n        starfile = Starfile(rln_starfile)\n        write_star(os.path.join(outdir, \"r30.star\"), data=starfile.to_relion30())\n        out_fl = os.path.join(outdir, \"parsed-ctf_r30.pkl\")\n        parser = argparse.ArgumentParser()\n        parse_ctf_star.add_args(parser)\n        args = [rln_starfile, \"-o\", out_fl]\n        if apix is not None:\n            args += [\"--Apix\", str(apix)]\n        if resolution is not None:\n            args += [\"-D\", str(resolution)]\n        if kv is not None:\n            args += [\"--kv\", str(kv)]\n        if cs is not None:\n            args += [\"--cs\", str(cs)]\n        if w is not None:\n            args += [\"-w\", str(w)]\n        if ps is not None:\n            args += [\"--ps\", str(ps)]\n\n        parse_ctf_star.main(parser.parse_args(args))\n        with open(os.path.join(out_fl), \"rb\") as f:\n            ctf_params = pickle.load(f)\n        with open(os.path.join(outdir, \"parsed-ctf.pkl\"), \"rb\") as f:\n            orig_params = pickle.load(f)\n\n        assert np.allclose(ctf_params, orig_params)\n\n\n@pytest.mark.parametrize(\n    \"rln_starfile\",\n    [\"relion31.star\", \"relion31.v2.star\", \"relion31.6opticsgroups.star\"],\n    indirect=True,\n)\ndef test_relion50(tmpdir, rln_starfile):\n    with open(rln_starfile, \"r\") as f:\n        starlines = f.readlines()\n\n    starlines += [\n        \"\\n\",\n        \"# version 50001\\n\",\n        \"\\n\",\n        \"data_general\\n\",\n        \"\\n\",\n        \"_rlnTomoSubTomosAre2DStacks 1\\n\",\n    ]\n    with open(os.path.join(tmpdir, \"new.star\"), \"w\") as f:\n        f.writelines(starlines)\n\n    newfile = Starfile(os.path.join(tmpdir, \"new.star\"))\n    starfile = Starfile(rln_starfile)\n    assert newfile == starfile\n"
  },
  {
    "path": "tests/test_select_clusters.py",
    "content": "import pytest\nimport os\nimport argparse\nimport numpy as np\nfrom cryodrgn.commands_utils import select_clusters\nfrom cryodrgn.utils import load_pkl, save_pkl\n\n\n@pytest.mark.parametrize(\n    \"cluster_count, chosen_count\", [(2, 1), (3, 1), (5, 3), (10, 3)]\n)\ndef test_select_clusters(tmpdir, cluster_count, chosen_count):\n\n    # 100 labels for clusters 0-9\n    labels = np.random.randint(cluster_count, size=100)\n    test_lbl = \"-\".join([str(cluster_count), str(chosen_count)])\n    lbl_file = os.path.join(tmpdir, f\"labels_{test_lbl}.pik\")\n    save_pkl(labels, lbl_file)\n\n    selected_clusters = np.random.randint(cluster_count, size=chosen_count).tolist()\n    selected_clusters_list = [str(c) for c in selected_clusters]\n    selected_file = os.path.join(tmpdir, f\"selected_clusters_{test_lbl}.pik\")\n    args = select_clusters.add_args(argparse.ArgumentParser()).parse_args(\n        [lbl_file, \"--sel\"] + selected_clusters_list + [\"-o\", selected_file]\n    )\n    select_clusters.main(args)\n\n    # where (i.e. 0-indexed positions) in the labels array\n    # are the selected cluster indices found?\n    x = load_pkl(selected_file)\n    np.allclose(x, np.where(np.isin(labels, selected_clusters))[0])\n\n\n@pytest.mark.parametrize(\n    \"cluster_count, chosen_count\", [(2, 1), (3, 1), (5, 3), (10, 3)]\n)\ndef test_select_clusters_parent_ind(tmpdir, cluster_count, chosen_count):\n    # parent indices\n    parent = np.random.randint(cluster_count, size=500)\n    test_lbl = \"-\".join([str(cluster_count), str(chosen_count)])\n    parent_file = os.path.join(tmpdir, f\"parent_{test_lbl}.pik\")\n    save_pkl(parent, parent_file)\n\n    # 100 labels for clusters 0-9\n    labels = np.random.randint(cluster_count, size=500)\n    label_file = os.path.join(tmpdir, f\"labels_{test_lbl}.pik\")\n    save_pkl(labels, label_file)\n\n    selected_clusters = np.random.randint(cluster_count, size=chosen_count).tolist()\n    selected_clusters_list = [str(c) for c in selected_clusters]\n    selected_file = os.path.join(tmpdir, f\"selected_labels_{test_lbl}.pik\")\n    args = select_clusters.add_args(argparse.ArgumentParser()).parse_args(\n        [label_file, \"--sel\"]\n        + selected_clusters_list\n        + [\n            \"-o\",\n            selected_file,\n            \"--parent-ind\",\n            parent_file,\n            \"--N-orig\",\n            str(cluster_count),\n        ]\n    )\n    select_clusters.main(args)\n\n    # What are the indices in the parent array corresponding to the\n    # 0-indexed positions in the labels array where the selected cluster indices are found?\n    x = load_pkl(selected_file)\n    np.allclose(x, parent[np.where(np.isin(labels, selected_clusters))[0]])\n"
  },
  {
    "path": "tests/test_select_random.py",
    "content": "import pytest\nimport os\nimport argparse\nfrom cryodrgn.commands_utils import select_random\nfrom cryodrgn.utils import load_pkl\n\n\n@pytest.mark.parametrize(\n    \"total_count, chosen_count\", [(2, 1), (100, 1), (100, 42), (200, 177)]\n)\ndef test_select_random_n(tmpdir, total_count, chosen_count):\n    sel_file = os.path.join(tmpdir, \"sel_random.pkl\")\n    rej_file = os.path.join(tmpdir, \"sel_random_inverted.pkl\")\n\n    parser = argparse.ArgumentParser()\n    select_random.add_args(parser)\n    select_random.main(\n        parser.parse_args(\n            [str(total_count), \"-o\", sel_file, \"-n\", str(chosen_count), \"-s\", rej_file]\n        )\n    )\n\n    selected = load_pkl(sel_file)\n    rejected = load_pkl(rej_file)\n    assert len(selected) == chosen_count  # ensure no duplicates\n    assert len(rejected) == total_count - chosen_count  # ensure no duplicates\n\n\n@pytest.mark.parametrize(\"total_count\", [2, 3, 100, 500])\n@pytest.mark.parametrize(\"chosen_frac\", [0.01, 0.02, 0.5, 0.77])\ndef test_select_random_frac(tmpdir, total_count, chosen_frac):\n    sel_file = os.path.join(tmpdir, \"sel_random.pkl\")\n    rej_file = os.path.join(tmpdir, \"sel_random_inverted.pkl\")\n\n    parser = argparse.ArgumentParser()\n    select_random.add_args(parser)\n    select_random.main(\n        parser.parse_args(\n            [\n                str(total_count),\n                \"-o\",\n                sel_file,\n                \"--frac\",\n                str(chosen_frac),\n                \"-s\",\n                rej_file,\n            ]\n        )\n    )\n\n    selected = load_pkl(sel_file)\n    rejected = load_pkl(rej_file)\n    sel_count = int(total_count * chosen_frac)\n    assert len(selected) == sel_count  # ensure no duplicates\n    assert len(rejected) == total_count - sel_count  # ensure no duplicates\n"
  },
  {
    "path": "tests/test_source.py",
    "content": "import os.path\nimport numpy as np\nimport torch\nimport pytest\nfrom cryodrgn.source import ImageSource, MRCFileSource\n\n\n@pytest.fixture\ndef mrcs_data():\n    return ImageSource.from_file(\n        os.path.join(pytest.DATADIR, \"toy_projections.mrcs\"), lazy=False\n    ).images()\n\n\ndef test_loading_mrcs(mrcs_data):\n    # 100 30x30 images\n    src = ImageSource.from_file(os.path.join(pytest.DATADIR, \"toy_projections.mrcs\"))\n    # Indexing inside the 'images' attributes causes the hitherto lazy data to turn into a Tensor\n    assert torch.allclose(src[:], mrcs_data)\n    # We can, of course, do selective indexing to avoid realizing ALL the underlying data to memory\n    assert torch.allclose(src[10:15], mrcs_data[10:15])\n\n\ndef test_loading_starfile(mrcs_data):\n    src = ImageSource.from_file(\n        os.path.join(pytest.DATADIR, \"toy_projections_13.star\"),\n        datadir=pytest.DATADIR,\n    )\n    arr = src[7:12]\n    assert arr.shape == (5, 30, 30)\n\n\ndef test_loading_txtfile(mrcs_data):\n    src = ImageSource.from_file(os.path.join(pytest.DATADIR, \"toy_projections_2.txt\"))\n    # Each line of the txt file points to an .mrcs file with 1000 particles. Try to get a slice across the two.\n    arr = src[990:1005]\n    assert arr.shape == (15, 30, 30)\n    assert torch.allclose(arr[:10], mrcs_data[-10:])\n    assert torch.allclose(arr[10:], mrcs_data[:5])\n\n\ndef test_loading_csfile(mrcs_data):\n    src = ImageSource.from_file(os.path.join(pytest.DATADIR, \"empiar_10076_7.cs\"))\n    arr = src[:]\n    assert arr.shape == (7, 320, 320)\n    starfile_data = ImageSource.from_file(\n        os.path.join(pytest.DATADIR, \"empiar_10076_7.star\"),\n        datadir=pytest.DATADIR,\n        lazy=False,\n    )[:]\n\n    assert torch.allclose(arr, starfile_data)\n\n\n@pytest.mark.parametrize(\n    \"particles\", [\"toy.mrcs\", \"toy.star\", \"toy.txt\"], indirect=True\n)\n@pytest.mark.parametrize(\"indices\", [None, np.arange(101, 203)])\n@pytest.mark.parametrize(\"chunksize\", [100, 300, 999])\n@pytest.mark.parametrize(\n    \"transform_fn\", [lambda x, i: x, lambda x, i: -x], ids=[\"none\", \"invert\"]\n)\ndef test_write_mrc(tmpdir, particles, indices, chunksize, transform_fn):\n    src = ImageSource.from_file(particles.path, indices=indices)\n    out_fl = os.path.join(tmpdir, \"out.mrc\")\n    src.write_mrc(out_fl, chunksize=chunksize, transform_fn=transform_fn)\n    new_src = ImageSource.from_file(out_fl)\n    assert isinstance(new_src, MRCFileSource)\n    assert np.allclose(src.images(), transform_fn(new_src.images(), None))\n\n\n@pytest.mark.parametrize(\n    \"particles\", [\"toy.mrcs\", \"toy.star\", \"toy.txt\"], indirect=True\n)\n@pytest.mark.parametrize(\"chunksize\", [100, 300, 999])\ndef test_source_iteration(particles, chunksize):\n    # An ImageSource can be iterated over, with an optional chunksize (default 1000)\n    # 999 is tested because numoy/torch operations often have edge cases when chunksize\n    # is 1 (number of images is 1000)\n    src = ImageSource.from_file(particles.path)\n    chunk_sizes = []\n    for i, (indices, chunk) in enumerate(src.chunks(chunksize=chunksize)):\n        assert isinstance(chunk, torch.Tensor)\n        assert chunk.ndim == 3\n        chunk_sizes.append(chunk.shape[0])\n\n    # chunk sizes will be (300, L, L) in shape...\n    assert all(chunk_sizes[i] == chunksize for i in range(len(chunk_sizes) - 1))\n    # ...except the last iteration which gets the left-over images\n    assert chunk_sizes[-1] == (src.n % chunksize) or chunksize\n\n\ndef test_prespecified_indices(mrcs_data):\n    # An ImageSource can have pre-specified indices, which will be the only ones used when reading underlying data.\n    src = ImageSource.from_file(\n        os.path.join(pytest.DATADIR, \"toy_projections.mrcs\"),\n        indices=np.array([0, 1, 5, 304]),\n    )\n    assert src.shape == (4, 30, 30)  # Not (100, 30, 30)\n\n    # Once read, caller-side indexing can be done as usual (i.e. going from 0 to src.n),\n    # and we can forget about what indices were originally passed in.\n    data = src.images(np.array([2, 3]))\n\n    assert torch.allclose(mrcs_data[np.array([5, 304]), :, :], data)\n\n\ndef test_prespecified_indices_eager(mrcs_data):\n    # An ImageSource can have pre-specified indices, which will be the only ones used when reading underlying data.\n    src = ImageSource.from_file(\n        os.path.join(pytest.DATADIR, \"toy_projections.mrcs\"),\n        indices=np.array([0, 1, 5, 304]),\n        lazy=False,\n    )\n    assert src.shape == (4, 30, 30)  # Not (100, 30, 30)\n\n    # Once read, caller-side indexing can be done as usual (i.e. going from 0 to src.n),\n    # and we can forget about what indices were originally passed in.\n    data = src.images(np.array([2, 3]))\n    assert torch.allclose(mrcs_data[np.array([5, 304]), :, :], data)\n\n\ndef test_txt_prespecified_indices(mrcs_data):\n    # Each line of the txt file points to an .mrcs file with 1000 particles.\n    # Specify indices that span these files.\n    src = ImageSource.from_file(\n        os.path.join(pytest.DATADIR, \"toy_projections_2.txt\"),\n        indices=np.array([35, 631, 1531, 363, 1693, 1875]),\n    )\n    assert src.shape == (6, 30, 30)  # Not (100, 30, 30)\n\n    # Once read, caller-side indexing can be done as usual (i.e. going from 0 to src.n),\n    # and we can forget about what indices were originally passed in.\n    data = src.images(np.array([2, 3, 5, 0, 1, 4]))\n\n    assert torch.allclose(\n        mrcs_data[np.array([531, 363, 875, 35, 631, 693]), :, :], data\n    )\n\n\ndef test_txt_prespecified_indices_contiguous(mrcs_data):\n    # Each line of the txt file points to an .mrcs file with 1000 particles.\n    # Specify indices that span these files.\n    src = ImageSource.from_file(\n        os.path.join(pytest.DATADIR, \"toy_projections_2.txt\"),\n        indices=np.array([35, 1034, 1032, 1033, 42, 36]),\n    )\n    assert src.shape == (6, 30, 30)  # Not (100, 30, 30)\n\n    # Note that we end up accessing contiguous memory locations\n    # since the indexing below ends up being interpreted as\n    # [1032, 1033, 1034, 35, 36]\n    # and the 2 .mrcs files (indices <1000 and indices >=1000) are identical\n    data = src.images(np.array([2, 3, 1, 0, 5]), require_contiguous=True)\n\n    assert torch.allclose(mrcs_data[np.array([32, 33, 34, 35, 36]), :, :], data)\n\n\ndef test_txt_prespecified_indices_contiguous_eager(mrcs_data):\n    # Each line of the txt file points to an .mrcs file with 1000 particles.\n    # Specify indices that span these files.\n    src = ImageSource.from_file(\n        os.path.join(pytest.DATADIR, \"toy_projections_2.txt\"),\n        indices=np.array([35, 1034, 1032, 1033, 42, 36]),\n        lazy=False,\n    )\n    assert src.shape == (6, 30, 30)  # Not (100, 30, 30)\n\n    # Note that we end up accessing contiguous memory locations\n    # since the indexing below ends up being interpreted as\n    # [1032, 1033, 1034, 35, 36]\n    # and the 2 .mrcs files (indices <1000 and indices >=1000) are identical\n    data = src.images(np.array([2, 3, 1, 0, 5]), require_contiguous=True)\n\n    assert torch.allclose(mrcs_data[np.array([32, 33, 34, 35, 36]), :, :], data)\n\n\ndef test_txt_prespecified_indices_eager(mrcs_data):\n    # Each line of the txt file points to an .mrcs file with 1000 particles.\n    # Specify indices that span these files.\n    src = ImageSource.from_file(\n        os.path.join(pytest.DATADIR, \"toy_projections_2.txt\"),\n        indices=np.array([35, 631, 1531, 363, 1693, 1875]),\n        lazy=False,\n    )\n    assert src.shape == (6, 30, 30)  # Not (100, 30, 30)\n\n    # Once read, caller-side indexing can be done as usual (i.e. going from 0 to src.n),\n    # and we can forget about what indices were originally passed in.\n    data = src.images(np.array([2, 3, 5, 0, 1, 4]))\n\n    assert torch.allclose(\n        mrcs_data[np.array([531, 363, 875, 35, 631, 693]), :, :], data\n    )\n\n\ndef test_prespecified_indices_chunked(mrcs_data):\n    src = ImageSource.from_file(\n        os.path.join(pytest.DATADIR, \"toy_projections.mrcs\"),\n        indices=np.array([0, 1, 5, 304]),\n    )\n    assert src.shape == (4, 30, 30)  # Not (1000, 30, 30)\n\n    for i, (indx, chunk) in enumerate(src.chunks(chunksize=2)):\n        assert len(indx) == chunk.shape[0]\n        if i == 0:\n            assert torch.allclose(mrcs_data[np.array([0, 1]), :, :], chunk)\n        elif i == 1:\n            assert torch.allclose(mrcs_data[np.array([5, 304]), :, :], chunk)\n\n\ndef test_prespecified_indices_eager_chunked(mrcs_data):\n    src = ImageSource.from_file(\n        os.path.join(pytest.DATADIR, \"toy_projections.mrcs\"),\n        indices=np.array([0, 1, 5, 304]),\n        lazy=False,\n    )\n    assert src.shape == (4, 30, 30)  # Not (100, 30, 30)\n\n    for i, (indices, chunk) in enumerate(src.chunks(chunksize=2)):\n        assert len(indices) == chunk.shape[0]\n        if i == 0:\n            assert torch.allclose(mrcs_data[np.array([0, 1]), :, :], chunk)\n        elif i == 1:\n            assert torch.allclose(mrcs_data[np.array([5, 304]), :, :], chunk)\n"
  },
  {
    "path": "tests/test_translate.py",
    "content": "import pytest\nimport os\nimport shutil\nimport argparse\nimport numpy as np\nimport torch\nfrom cryodrgn import fft\nfrom cryodrgn.source import ImageSource\nfrom cryodrgn.lattice import Lattice\nfrom cryodrgn.commands_utils import translate_mrcs\n\n\ndef test_shifted_image():\n    torch.manual_seed(15321)\n    imgs = ImageSource.from_file(os.path.join(pytest.DATADIR, \"hand.mrcs\")).images()\n    img = imgs[0]\n    D = img.shape[0]\n    ht = fft.ht2_center(img)\n    ht = fft.symmetrize_ht(ht)\n    D += 1\n\n    lattice = Lattice(D)\n    ht = ht.view(1, -1)  # type: ignore\n    trans = torch.tensor([5.0, 10.0]).view(1, 1, 2)\n    ht_shifted = lattice.translate_ht(ht, trans)\n    ht_np = ht_shifted.view(D, D)[0:-1, 0:-1]\n\n    img_shifted = fft.ihtn_center(ht_np)\n    new_arr = torch.Tensor(np.load(os.path.join(pytest.DATADIR, \"im_shifted.npy\")))\n    assert torch.allclose(new_arr, img_shifted, atol=1e-4)\n\n\n@pytest.mark.parametrize(\"trans\", [\"toy\"], indirect=True)\nclass TestTranslateStack:\n    out_lbl = \"trans-particles.mrcs\"\n\n    def get_outdir(self, tmpdir_factory, particles, trans):\n        particles_lbl = particles if isinstance(particles, str) else particles.label\n        dirname = os.path.join(\"TranslateStack\", particles_lbl, trans.label)\n        odir = os.path.join(tmpdir_factory.getbasetemp(), dirname)\n        os.makedirs(odir, exist_ok=True)\n        return odir\n\n    @pytest.mark.parametrize(\n        \"particles\", [\"toy.mrcs\", \"toy.txt\", \"toy.star\"], indirect=True\n    )\n    def test_default_translate(self, tmpdir_factory, particles, trans):\n        outdir = self.get_outdir(tmpdir_factory, particles, trans)\n        out_fl = os.path.join(outdir, self.out_lbl)\n        args = [particles.path, trans.path, \"-o\", out_fl]\n\n        parser = argparse.ArgumentParser()\n        translate_mrcs.add_args(parser)\n        translate_mrcs.main(parser.parse_args(args))\n        assert os.path.exists(out_fl)\n\n    def test_filetype_consistency(self, tmpdir_factory, trans):\n        outdir_mrcs = self.get_outdir(tmpdir_factory, \"toy.mrcs\", trans)\n        outdir_txt = self.get_outdir(tmpdir_factory, \"toy.txt\", trans)\n        outdir_star = self.get_outdir(tmpdir_factory, \"toy.star\", trans)\n\n        imgs_mrcs = ImageSource.from_file(\n            os.path.join(outdir_mrcs, self.out_lbl)\n        ).images()\n        imgs_txt = ImageSource.from_file(\n            os.path.join(outdir_txt, self.out_lbl)\n        ).images()\n        assert np.allclose(imgs_mrcs, imgs_txt)\n\n        imgs_star = ImageSource.from_file(\n            os.path.join(outdir_star, self.out_lbl)\n        ).images()\n        assert np.allclose(imgs_mrcs, imgs_star)\n\n    @pytest.mark.parametrize(\"particles\", [\"toy.mrcs\"], indirect=True)\n    @pytest.mark.parametrize(\"tscale\", [-1, 1, 0.5])\n    def test_tscales(self, tmpdir_factory, particles, trans, tscale):\n        outdir = self.get_outdir(tmpdir_factory, particles, trans)\n        out_fl = os.path.join(\n            outdir, self.out_lbl.replace(\".mrcs\", f\"_tscale.{tscale}.mrcs\")\n        )\n        args = [particles.path, trans.path, \"-o\", out_fl, \"--tscale\", str(tscale)]\n\n        parser = argparse.ArgumentParser()\n        translate_mrcs.add_args(parser)\n        translate_mrcs.main(parser.parse_args(args))\n        assert os.path.exists(out_fl)\n\n    @pytest.mark.parametrize(\"particles\", [\"toy.mrcs\"], indirect=True)\n    def test_tscale_consistency(self, tmpdir_factory, particles, trans):\n        outdir_mrcs = self.get_outdir(tmpdir_factory, \"toy.mrcs\", trans)\n        out_fl_orig = os.path.join(outdir_mrcs, self.out_lbl)\n        out_fl_tscale = os.path.join(\n            outdir_mrcs, self.out_lbl.replace(\".mrcs\", \"_tscale.1.mrcs\")\n        )\n        imgs_orig = ImageSource.from_file(out_fl_orig).images()\n        imgs_tscale = ImageSource.from_file(out_fl_tscale).images()\n        assert np.allclose(imgs_orig, imgs_tscale)\n\n    @pytest.mark.parametrize(\n        \"particles\", [\"toy.mrcs\", \"toy.txt\", \"toy.star\"], indirect=True\n    )\n    def test_png_output(self, tmpdir_factory, particles, trans):\n        outdir = self.get_outdir(tmpdir_factory, particles, trans)\n        out_fl_png = os.path.join(outdir, self.out_lbl.replace(\".mrcs\", \"_png.mrcs\"))\n        out_png = os.path.join(outdir, \"translated.png\")\n        args = [particles.path, trans.path, \"-o\", out_fl_png, \"--out-png\", out_png]\n\n        parser = argparse.ArgumentParser()\n        translate_mrcs.add_args(parser)\n        translate_mrcs.main(parser.parse_args(args))\n        assert os.path.exists(out_fl_png)\n        assert os.path.exists(out_png)\n\n        shutil.rmtree(outdir)\n"
  },
  {
    "path": "tests/test_utils.py",
    "content": "import numpy as np\nfrom numpy.testing import assert_array_almost_equal\n\nfrom cryodrgn import utils\n\n\ndef test_convert_from_relion_scipy():\n    x = np.array([[-147.9485, 22.58999, 162.539]])\n    r1 = utils.R_from_relion_scipy(x)[0]\n    r2 = utils.R_from_relion(x)[0]\n    assert_array_almost_equal(r1, r2)\n\n\ndef test_convert_from_relion():\n    x = np.array([[-147.9485, 22.58999, 162.539]])\n    y = np.array(\n        [\n            [\n                [0.90571941, 0.21306972, 0.36643367],\n                [-0.27142096, 0.95553406, 0.11526193],\n                [-0.32558103, -0.20385275, 0.92327734],\n            ]\n        ]\n    )\n    r1 = utils.R_from_relion_scipy(x)\n    assert_array_almost_equal(r1, y)\n\n\ndef test_convert_to_relion():\n    x = np.array([[-147.9485, 22.58999, 162.539]])\n    r1 = utils.R_from_relion_scipy(x)\n    euler = utils.R_to_relion_scipy(r1)\n    assert_array_almost_equal(x, euler)\n"
  },
  {
    "path": "tests/test_view_cs_header.py",
    "content": "import os.path\nimport argparse\nimport pytest\nfrom cryodrgn.commands_utils import view_cs_header\n\n\ndef test_view_cs_header():\n    args = view_cs_header.add_args(argparse.ArgumentParser()).parse_args(\n        [os.path.join(pytest.DATADIR, \"cryosparc_P12_J24_001_particles.cs\")]\n    )\n    view_cs_header.main(args)\n"
  },
  {
    "path": "tests/test_view_header.py",
    "content": "import pytest\nimport argparse\nfrom cryodrgn.commands_utils import view_header\n\n\n@pytest.mark.parametrize(\"particles\", [\"hand\", \"toy.mrcs\"], indirect=True)\ndef test_view_header(particles):\n    parser = argparse.ArgumentParser()\n    view_header.add_args(parser)\n    view_header.main(parser.parse_args([particles.path]))\n"
  },
  {
    "path": "tests/test_view_mrcs.py",
    "content": "import pytest\nimport os.path\nimport argparse\nfrom unittest.mock import patch\nfrom cryodrgn.commands_utils import view_mrcs\n\n\n@patch(\"matplotlib.pyplot.show\")\ndef test_invert_contrast(mock_pyplot_show):\n    parser = argparse.ArgumentParser()\n    view_mrcs.add_args(parser)\n    view_mrcs.main(\n        parser.parse_args(\n            [os.path.join(pytest.DATADIR, \"toy_projections.mrc\"), \"--invert\"]\n        )\n    )\n"
  },
  {
    "path": "tests/test_writestar.py",
    "content": "import pandas as pd\nimport pytest\nimport os\nimport argparse\nfrom cryodrgn.commands_utils import write_star, filter_mrcs\nfrom cryodrgn.source import ImageSource, StarfileSource\nimport cryodrgn.utils\n\n\n@pytest.fixture\ndef particles_starfile():\n    return os.path.join(pytest.DATADIR, \"FinalRefinement-OriginalParticles-PfCRT.star\")\n\n\n@pytest.fixture\ndef relion31_mrcs():\n    return os.path.join(pytest.DATADIR, \"relion31.mrcs\")\n\n\n@pytest.mark.parametrize(\n    \"use_ctf\",\n    [\n        pytest.param(\n            False,\n            marks=pytest.mark.xfail(reason=\"ctf is required input\", raises=ValueError),\n        ),\n        True,\n    ],\n    ids=(\"no-ctf\", \"with-ctf\"),\n)\n@pytest.mark.parametrize(\n    \"use_poses\",\n    [\n        None,\n        pytest.param(\n            \"rot\", marks=pytest.mark.xfail(reason=\"old pose format not supported\")\n        ),\n        \"pose\",\n    ],\n    ids=(\"no-poses\", \"with-rot\", \"with-poses\"),\n)\n@pytest.mark.parametrize(\n    \"indices\", [None, \"just-5\"], indirect=True, ids=(\"no-ind\", \"with-ind\")\n)\n@pytest.mark.parametrize(\n    \"full_path\", [False, True], ids=(\"no-full-paths\", \"full-paths\")\n)\n@pytest.mark.parametrize(\"use_relion30\", [False, True], ids=(\"relion3.1\", \"relion3.0\"))\nclass TestBasic:\n    @pytest.mark.parametrize(\n        \"particles, ctf, poses\",\n        [\n            (\"hand\", \"CTF-Test.100\", {\"rot\": \"hand-rot\", \"pose\": \"hand-poses\"}),\n            (\"toy.mrcs\", \"CTF-Test\", {\"pose\": \"toy-poses\", \"rot\": \"toy-angles\"}),\n        ],\n        indirect=True,\n        ids=(\"hand\", \"toy\"),\n    )\n    def test_from_mrcs(\n        self,\n        tmpdir,\n        particles,\n        ctf,\n        poses,\n        use_ctf,\n        use_poses,\n        indices,\n        use_relion30,\n        full_path,\n    ):\n        parser = argparse.ArgumentParser()\n        write_star.add_args(parser)\n        args = [particles.path, \"-o\", os.path.join(tmpdir, \"out.star\")]\n\n        if use_ctf:\n            args += [\"--ctf\", ctf.path]\n        if use_poses:\n            args += [\"--poses\", poses[use_poses].path]\n        if indices.path:\n            args += [\"--ind\", indices.path]\n        if use_relion30:\n            args += [\"--relion30\"]\n        if full_path:\n            args += [\"--full-path\"]\n\n        write_star.main(parser.parse_args(args))\n        assert os.path.exists(os.path.join(tmpdir, \"out.star\"))\n\n        ind = cryodrgn.utils.load_pkl(indices.path) if indices.path else None\n        particle_data = ImageSource.from_file(particles.path, indices=ind)\n        ind = list(range(particle_data.n)) if ind is None else ind\n        stardata = StarfileSource(os.path.join(tmpdir, \"out.star\"))\n        assert stardata.df.shape[0] == particle_data.n\n\n        if use_relion30:\n            assert stardata.data_optics is None\n        else:\n            assert isinstance(stardata.data_optics, pd.DataFrame)\n            assert stardata.data_optics.shape == (1, 6)\n\n        for i, star_name in enumerate(stardata.df[\"_rlnImageName\"].tolist()):\n            file_idx, file_name = star_name.split(\"@\")\n            assert int(file_idx) == ind[i] + 1\n\n            if full_path:\n                assert file_name == os.path.abspath(particles.path)\n            else:\n                assert os.path.abspath(file_name) == os.path.abspath(particles.path)\n\n    @pytest.mark.parametrize(\n        \"particles, ctf, poses\",\n        [\n            (\"toy.txt\", \"CTF-Test\", {\"pose\": \"toy-poses\", \"rot\": \"toy-angles\"}),\n        ],\n        indirect=True,\n        ids=(\"hand\",),\n    )\n    def test_from_txt(\n        self,\n        tmpdir,\n        particles,\n        ctf,\n        poses,\n        use_ctf,\n        use_poses,\n        indices,\n        use_relion30,\n        full_path,\n    ):\n        parser = argparse.ArgumentParser()\n        write_star.add_args(parser)\n        args = [particles.path, \"-o\", os.path.join(tmpdir, \"out.star\")]\n\n        if use_ctf:\n            args += [\"--ctf\", ctf.path]\n        if use_poses:\n            args += [\"--poses\", poses[use_poses].path]\n        if indices.path:\n            args += [\"--ind\", indices.path]\n        if use_relion30:\n            args += [\"--relion30\"]\n        if full_path:\n            args += [\"--full-path\"]\n\n        write_star.main(parser.parse_args(args))\n        assert os.path.exists(os.path.join(tmpdir, \"out.star\"))\n\n        ind = cryodrgn.utils.load_pkl(indices.path) if indices.path else None\n        particle_data = ImageSource.from_file(particles.path, indices=ind)\n        ind = list(range((particle_data.n))) if ind is None else ind\n\n        if full_path:\n            stardata = StarfileSource(os.path.join(tmpdir, \"out.star\"))\n        else:\n            stardata = StarfileSource(\n                os.path.join(tmpdir, \"out.star\"),\n                datadir=os.path.dirname(particles.path),\n            )\n\n        assert stardata.df.shape[0] == particle_data.n\n        if use_relion30:\n            assert stardata.data_optics is None\n        else:\n            assert isinstance(stardata.data_optics, pd.DataFrame)\n            assert stardata.data_optics.shape == (1, 6)\n\n        for i, star_name in enumerate(stardata.df[\"_rlnImageName\"].tolist()):\n            file_idx, file_name = star_name.split(\"@\")\n            assert int(file_idx) == ind[i] + 1\n\n            if full_path:\n                assert file_name == os.path.abspath(\n                    os.path.join(\n                        os.path.dirname(particles.path),\n                        os.path.basename(\n                            particle_data.df.loc[ind[i], \"__mrc_filename\"]\n                        ),\n                    )\n                )\n            else:\n                assert file_name == os.path.basename(\n                    particle_data.df.loc[ind[i], \"__mrc_filename\"]\n                )\n\n\n@pytest.mark.parametrize(\n    \"particles, ctf, poses, indices\",\n    [(\"toy.mrcs\", \"CTF-Test\", \"toy-poses\", \"random-100\")],\n    indirect=True,\n    ids=(\"toy\",),\n)\n@pytest.mark.parametrize(\"use_relion30\", [False, True], ids=(\"relion3.1\", \"relion3.0\"))\n@pytest.mark.parametrize(\"use_indices\", [False, True], ids=(\"no-ind\", \"with-ind\"))\ndef test_from_txt_with_two_files(\n    tmpdir, particles, ctf, poses, indices, use_relion30, use_indices\n):\n    orig_dir = os.getcwd()\n    os.chdir(tmpdir)\n    mrcs_files = [f\"particles{i}.mrcs\" for i in range(10)]\n\n    for mrcs_file in mrcs_files:\n        parser = argparse.ArgumentParser()\n        filter_mrcs.add_args(parser)\n        filter_mrcs.main(\n            parser.parse_args([particles.path, \"--ind\", indices.path, \"-o\", mrcs_file])\n        )\n\n    txt_file = os.path.join(tmpdir, \"particles.txt\")\n    with open(txt_file, \"w\") as f:\n        f.write(\"\\n\".join(mrcs_files))\n\n    parser = argparse.ArgumentParser()\n    write_star.add_args(parser)\n    args = [\n        txt_file,\n        \"-o\",\n        os.path.join(tmpdir, \"out.star\"),\n        \"--ctf\",\n        ctf.path,\n        \"--poses\",\n        poses.path,\n    ]\n    if use_relion30:\n        args += [\"--relion30\"]\n    if use_indices:\n        args += [\"--ind\", indices.path]\n    write_star.main(parser.parse_args(args))\n    assert os.path.exists(os.path.join(tmpdir, \"out.star\"))\n\n    ind = cryodrgn.utils.load_pkl(indices.path) if use_indices else None\n    particle_data = ImageSource.from_file(txt_file, indices=ind)\n    ind = list(range(particle_data.n)) if ind is None else ind\n    stardata = StarfileSource.from_file(os.path.join(tmpdir, \"out.star\"))\n    assert stardata.df.shape[0] == particle_data.n\n\n    if use_relion30:\n        assert stardata.data_optics is None\n    else:\n        assert isinstance(stardata.data_optics, pd.DataFrame)\n        assert stardata.data_optics.shape == (1, 6)\n\n    for i, star_name in enumerate(stardata.df[\"_rlnImageName\"].tolist()):\n        file_idx, file_name = star_name.split(\"@\")\n        assert int(file_idx) == (ind[i] % 100) + 1\n        assert file_name == os.path.basename(\n            particle_data.df.loc[ind[i], \"__mrc_filename\"]\n        )\n\n    os.chdir(orig_dir)\n\n\n@pytest.mark.parametrize(\"ctf\", [\"CTF1\"], indirect=True)\n@pytest.mark.parametrize(\"indices\", [None, \"just-4\"], indirect=True)\ndef test_relion31(tmpdir, relion31_mrcs, ctf, indices):\n    # Test copying micrograph coordinates\n    parser = argparse.ArgumentParser()\n    write_star.add_args(parser)\n    out_fl = os.path.join(tmpdir, \"pipeline.star\")\n    args = [relion31_mrcs, \"--ctf\", ctf.path, \"-o\", out_fl]\n    if indices.path is not None:\n        args += [\"--ind\", indices.path]\n\n    write_star.main(parser.parse_args(args))\n    stardata = StarfileSource.from_file(out_fl)\n    indices = None if indices.path is None else cryodrgn.utils.load_pkl(indices.path)\n    assert stardata.relion31\n    assert stardata.df.shape == (5 if indices is None else indices.shape[0], 9)\n    assert stardata.data_optics.shape == (1, 6)\n"
  },
  {
    "path": "tests/unittest.sh",
    "content": "# Script for running tests of cryoDRGN training and analysis methods outside of pytest\n# NOTE: must be run within the folder containing this script:\n#   $ cd cryodrgn/tests; sh unittest.sh\n\nset -e\nset -x\n\n# first remove any output previously created using this script\nrm -rf output/\n\n# Test various file format loading options -- loss should be around 0.02\ncryodrgn train_nn data/toy_projections.mrcs --poses data/toy_angles.pkl -o output/toy_recon -n 10 --no-amp\ncryodrgn train_nn data/toy_projections.star --poses data/toy_angles.pkl -o output/toy_recon -n 10 --no-amp\ncryodrgn train_nn data/toy_projections.txt --poses data/toy_angles.pkl -o output/toy_recon -n 10 --no-amp\n\n# Test translations\ncryodrgn_utils translate_mrcs data/toy_projections.mrcs data/toy_trans.pkl \\\n                              -o output/toy_projections.trans.mrcs --tscale -1\ncryodrgn train_nn output/toy_projections.trans.mrcs --poses data/toy_rot_trans.pkl -o output/toy_recon -n 10 --no-amp\ncryodrgn train_nn data/toy_projections.mrcs --poses data/toy_rot_zerotrans.pkl -o output/toy_recon -n 10 --no-amp\n\n# Do pose SGD\ncryodrgn train_nn data/toy_projections.mrcs --poses data/toy_rot_zerotrans.pkl \\\n                  -o output/toy_recon --do-pose-sgd --domain hartley\n\n# Other decoder architectures\ncryodrgn train_nn data/toy_projections.mrcs --poses data/toy_angles.pkl \\\n                  -o output/toy_recon --domain hartley -n 2 --no-amp\n#cryodrgn train_nn data/toy_projections.mrcs --poses data/toy_angles.pkl \\\n#                  -o output/toy_recon --pe-type none -n 2 --no-amp\ncryodrgn train_nn data/toy_projections.mrcs --poses data/toy_angles.pkl \\\n                  -o output/toy_recon --pe-type none --domain hartley -n 2 --no-amp\n\n# Voxel-based backprojection\ncryodrgn backproject_voxel data/hand.mrcs --poses data/hand_rot.pkl -o output/backproject.mrc\ncryodrgn backproject_voxel data/sta_testing_bin8.star --ctf data/sta_ctf.pkl --poses data/sta_pose.pkl \\\n                           -o output/backproject_tilt.mrc --tilt --dose-per-tilt 3.0\n\n# VAE\ncryodrgn train_vae data/toy_projections.mrcs \\\n                   -o output/toy_recon_vae --lr .0001 --seed 0 --poses data/toy_angles.pkl --zdim 10 -n 10\ncryodrgn train_vae data/hand.mrcs -o output/hand_recon_vae --lr .0001 --seed 0 --poses data/hand_rot.pkl --zdim 10 -n 10\n#cryodrgn train_vae data/hand.mrcs -o output/toy_recon_vae --lr .0001 --seed 0 --poses data/hand_rot.pkl \\\n#                                  --encode-mode conv --zdim 10 -n 10\n\n# Test evaluation script\ncryodrgn analyze output/toy_recon_vae 9\ncryodrgn eval_vol output/toy_recon_vae/weights.pkl -c output/toy_recon_vae/config.yaml \\\n                  -z 0 0 0 0 0 0 0 0 0 0 -o output/toy_recon_vae/vol.mrc\ncryodrgn eval_images data/toy_projections.mrcs output/toy_recon_vae/weights.pkl -c output/toy_recon_vae/config.yaml \\\n                     -o output/toy_recon_vae/losses.pkl --out-z output/toy_recon_vae/z_eval.pkl \\\n                     --poses data/toy_angles.pkl\ncryodrgn pc_traversal output/toy_recon_vae/z.pkl -o output/toy_recon_vae/pc_traversal\ncryodrgn graph_traversal output/toy_recon_vae/z.pkl --anchors 0 10 100 \\\n                         -o output/toy_recon_vae/graph_traversal/path.txt \\\n                         --outind output/toy_recon_vae/graph_traversal/z.path.txt\n\ncryodrgn train_nn data/hand.mrcs --poses data/hand_rot.pkl -o output/hand_recon -b 8 --no-amp\ncryodrgn train_nn data/hand.mrcs --poses data/hand_rot.pkl -o output/hand_recon -b 16\n\n# CTF testing\ncryodrgn parse_ctf_csparc data/cryosparc_P12_J24_001_particles.cs -o test_ctf.pkl\ncryodrgn parse_ctf_star data/toy_projections.star -D 30 --Apix 1 -o test_ctf.pkl\ncryodrgn train_vae data/toy_projections.mrcs -o output/toy_recon_vae \\\n                   --lr .0001 --seed 0 --poses data/toy_angles.pkl --ctf test_ctf.pkl --zdim 10\n\nset +x\necho \">>>>>   All unittest.sh tests passed!   <<<<<\"\n"
  }
]