Repository: zhonge/cryodrgn Branch: main Commit: cb28f71b32a9 Files: 234 Total size: 11.9 MB Directory structure: gitextract_tk31jno4/ ├── .flake8 ├── .github/ │ ├── CODEOWNERS │ ├── ISSUE_TEMPLATE/ │ │ └── bug_report.md │ └── workflows/ │ ├── beta_release.yml │ ├── release.yml │ ├── style.yml │ └── tests.yml ├── .gitignore ├── .pre-commit-config.yaml ├── LICENSE.txt ├── MANIFEST.in ├── README.md ├── analysis_scripts/ │ ├── kmeans.py │ ├── plot_loss.py │ ├── plot_z1.py │ ├── plot_z2.py │ ├── plot_z_pca.py │ ├── run_umap.py │ └── tsne.py ├── cryodrgn/ │ ├── __init__.py │ ├── analysis.py │ ├── analysis_drgnai.py │ ├── beta_schedule.py │ ├── command_line.py │ ├── commands/ │ │ ├── README.md │ │ ├── __init__.py │ │ ├── abinit.py │ │ ├── abinit_het_old.py │ │ ├── abinit_homo_old.py │ │ ├── analyze.py │ │ ├── analyze_landscape.py │ │ ├── analyze_landscape_full.py │ │ ├── backproject_voxel.py │ │ ├── dashboard.py │ │ ├── direct_traversal.py │ │ ├── downsample.py │ │ ├── eval_images.py │ │ ├── eval_vol.py │ │ ├── filter.py │ │ ├── graph_traversal.py │ │ ├── parse_ctf_csparc.py │ │ ├── parse_ctf_star.py │ │ ├── parse_pose_csparc.py │ │ ├── parse_pose_star.py │ │ ├── parse_star.py │ │ ├── pc_traversal.py │ │ ├── train_dec.py │ │ ├── train_nn.py │ │ └── train_vae.py │ ├── commands_utils/ │ │ ├── README.md │ │ ├── __init__.py │ │ ├── add_psize.py │ │ ├── analyze_convergence.py │ │ ├── clean.py │ │ ├── concat_pkls.py │ │ ├── filter_cs.py │ │ ├── filter_mrcs.py │ │ ├── filter_pkl.py │ │ ├── filter_star.py │ │ ├── flip_hand.py │ │ ├── fsc.py │ │ ├── gen_mask.py │ │ ├── invert_contrast.py │ │ ├── make_movies.py │ │ ├── parse_relion.py │ │ ├── phase_flip.py │ │ ├── plot_classes.py │ │ ├── plot_fsc.py │ │ ├── select_clusters.py │ │ ├── select_random.py │ │ ├── translate_mrcs.py │ │ ├── view_cs_header.py │ │ ├── view_header.py │ │ ├── view_mrcs.py │ │ ├── write_cs.py │ │ └── write_star.py │ ├── config.py │ ├── ctf.py │ ├── dashboard/ │ │ ├── __init__.py │ │ ├── app.py │ │ ├── bench_plot_interfaces.py │ │ ├── command_builder_cli_help.py │ │ ├── command_builder_data.py │ │ ├── context.py │ │ ├── data.py │ │ ├── explorer_volumes.py │ │ ├── mpl_style.py │ │ ├── plots.py │ │ ├── preload.py │ │ ├── templates/ │ │ │ ├── base.html │ │ │ ├── command_builder.html │ │ │ ├── index.html │ │ │ ├── latent_3d.html │ │ │ ├── no_images.html │ │ │ ├── pair_grid.html │ │ │ ├── pair_grid_need_more_cols.html │ │ │ ├── scatter_explorer.html │ │ │ └── trajectory_creator.html │ │ └── trajectory.py │ ├── dataset.py │ ├── fft.py │ ├── healpy_grid.json │ ├── lattice.py │ ├── lie_tools.py │ ├── losses.py │ ├── make_healpy.py │ ├── masking.py │ ├── metrics.py │ ├── models.py │ ├── models_ai.py │ ├── mrcfile.py │ ├── pose.py │ ├── pose_search.py │ ├── pose_search_ai.py │ ├── shift_grid.py │ ├── shift_grid3.py │ ├── so3_grid.py │ ├── source.py │ ├── starfile.py │ ├── templates/ │ │ ├── cryoDRGN_ET_viz_template.ipynb │ │ ├── cryoDRGN_analyze_landscape_template.ipynb │ │ ├── cryoDRGN_figures_template.ipynb │ │ ├── cryoDRGN_filtering_template.ipynb │ │ └── cryoDRGN_viz_template.ipynb │ └── utils.py ├── pyproject.toml ├── sweep.sh ├── testing/ │ ├── diff_cryodrgn_pkl.py │ ├── test_abinit.sh │ ├── test_entropy.py │ ├── test_pose_search_rag12_128.py │ ├── test_pose_search_real_128.py │ ├── test_pose_search_syn_64.py │ ├── test_sta.sh │ └── test_translate.py └── tests/ ├── conftest.py ├── data/ │ ├── 50S-vol.mrc │ ├── FinalRefinement-OriginalParticles-PfCRT.star │ ├── ay19102021_L3_position6_ribo_it09_bin8_1.82A.mrcs │ ├── cryosparc_J2_particles_exported.cs │ ├── cryosparc_P12_J24_001_particles.cs │ ├── ctf1.pkl │ ├── ctf2.pkl │ ├── empiar_10076_7.cs │ ├── empiar_10076_7.mrc │ ├── empiar_10076_7.star │ ├── hand-vol.mrc │ ├── hand.5.mrcs │ ├── hand.mrcs │ ├── hand_11_particles.npy │ ├── hand_rot.pkl │ ├── hand_rot_trans.pkl │ ├── hand_tilt.mrcs │ ├── het_config.yaml │ ├── het_weights.pkl │ ├── im_shifted.npy │ ├── ind100-rand.pkl │ ├── ind100.pkl │ ├── ind4.pkl │ ├── ind5.pkl │ ├── ind_39_sta_testing_bin8.pkl │ ├── pose.cs.pkl │ ├── pose.star.pkl │ ├── relion31.6opticsgroups.star │ ├── relion31.mrcs │ ├── relion31.star │ ├── relion31.v2.star │ ├── relion5.star │ ├── spike-vol.mrc │ ├── sta_ctf.pkl │ ├── sta_pose.pkl │ ├── sta_testing.star │ ├── sta_testing_bin8.star │ ├── test_ctf.100.pkl │ ├── test_ctf.pkl │ ├── toy.star │ ├── toy_angles.pkl │ ├── toy_datadir/ │ │ ├── toy_images_a.mrcs │ │ └── toy_images_b.mrcs │ ├── toy_projections.mrc │ ├── toy_projections.mrcs │ ├── toy_projections.star │ ├── toy_projections.txt │ ├── toy_projections_0-999.mrcs │ ├── toy_projections_13.star │ ├── toy_projections_2.txt │ ├── toy_projections_dir.star │ ├── toy_rot_trans.pkl │ ├── toy_rot_zerotrans.pkl │ ├── toy_trans.pkl │ ├── toy_trans.zero.pkl │ ├── toymodel_small_nocenter.mrc │ ├── zvals_het-2_1k.pkl │ └── zvals_het-8_4k.pkl ├── quicktest.sh ├── test_add_psize.py ├── test_backprojection.py ├── test_clean.py ├── test_dashboard_core.py ├── test_dashboard_extended.py ├── test_dataset.py ├── test_direct_traversal.py ├── test_downsample.py ├── test_entropy.py ├── test_eval_images.py ├── test_fft.py ├── test_filter_mrcs.py ├── test_filter_pkl.py ├── test_flip_hand.py ├── test_fsc.py ├── test_graph_traversal.py ├── test_integration.py ├── test_invert_contrast.py ├── test_masks.py ├── test_mrc.py ├── test_parse.py ├── test_pc_traversal.py ├── test_phase_flip.py ├── test_read_filter_write.py ├── test_reconstruct_abinit.py ├── test_reconstruct_abinit_old.py ├── test_reconstruct_fixed.py ├── test_reconstruct_tilt.py ├── test_relion.py ├── test_select_clusters.py ├── test_select_random.py ├── test_source.py ├── test_translate.py ├── test_utils.py ├── test_view_cs_header.py ├── test_view_header.py ├── test_view_mrcs.py ├── test_writestar.py └── unittest.sh ================================================ FILE CONTENTS ================================================ ================================================ FILE: .flake8 ================================================ [flake8] extend-ignore = E203,E501 max-complexity = 99 max-line-length = 88 ================================================ FILE: .github/CODEOWNERS ================================================ * @michal-g @zhonge ================================================ FILE: .github/ISSUE_TEMPLATE/bug_report.md ================================================ --- name: Bug report about: Create a report to help us improve title: '' labels: '' assignees: '' --- **Describe the bug** A clear and concise description of what the bug is. **To Reproduce** What is the command you used? **Expected behavior** A clear and concise description of what you expected to happen. **Additional context** Add any other context about the problem here. ================================================ FILE: .github/workflows/beta_release.yml ================================================ name: Beta Release on: push: tags: - '[0-9]+\.[0-9]+\.[0-9]+-*' jobs: beta-release: runs-on: ubuntu-latest steps: - uses: actions/checkout@v4 - name: Upgrade setuptools/build run: | python3 -m venv myenv/ myenv/bin/pip install setuptools --upgrade - name: Setup Python uses: actions/setup-python@v5 with: python-version: '3.9' - name: Release to TestPyPI env: TWINE_USERNAME: __token__ TWINE_PASSWORD: ${{ secrets.PYPI_API_TOKEN }} run: | myenv/bin/python -m pip install --upgrade build myenv/bin/python -m build . myenv/bin/python -m pip install --upgrade twine myenv/bin/python -m pip install importlib_metadata==7.2.1 myenv/bin/twine upload --repository testpypi dist/* ================================================ FILE: .github/workflows/release.yml ================================================ name: Release on: push: tags: - '[0-9]+.[0-9]+.[0-9]+' - '!*-[a-z]+[0-9]+' jobs: release: runs-on: ubuntu-latest steps: - uses: actions/checkout@v4 - name: Upgrade setuptools/build run: | python3 -m venv myenv/ myenv/bin/pip install setuptools --upgrade - name: Setup Python uses: actions/setup-python@v5 with: python-version: '3.9' - name: Release to pypi env: TWINE_USERNAME: __token__ TWINE_PASSWORD: ${{ secrets.PYPI_MAIN_TOKEN }} run: | myenv/bin/python -m pip install --upgrade build myenv/bin/python -m build . myenv/bin/python -m pip install --upgrade twine myenv/bin/python -m pip install importlib_metadata==7.2.1 myenv/bin/twine upload dist/* ================================================ FILE: .github/workflows/style.yml ================================================ name: Code Linting on: push: branches: [ main, develop ] tags: - '[0-9]+\.[0-9]+\.[0-9]+' - '[0-9]+\.[0-9]+\.[0-9]+-*' pull_request: branches: [ main, develop ] jobs: run_tests: runs-on: ubuntu-latest steps: - uses: actions/checkout@v4 - name: Setup Python uses: actions/setup-python@v5 with: python-version: '3.10' check-latest: true - name: Install cryoDRGN with dev dependencies run: | python3 -m pip install .[dev] - name: Run pre-commit checks run: | pre-commit run --all-files --show-diff-on-failure - name: Run Pyright run: | pyright --version #pyright ================================================ FILE: .github/workflows/tests.yml ================================================ name: CI Testing on: push: branches: [ develop ] tags: - '[0-9]+\.[0-9]+\.[0-9]+' - '[0-9]+\.[0-9]+\.[0-9]+-*' pull_request: branches: [ main ] jobs: run_tests: runs-on: ${{ matrix.os }} strategy: matrix: python: [ '3.10', '3.11' , '3.12' , '3.13' ] os: [ macos-latest, ubuntu-latest ] include: - python: '3.10' torch: '2.0' - python: '3.11' torch: '2.3' - python: '3.12' torch: '2.6' - python: '3.13' torch: '2.9' fail-fast: false steps: - uses: actions/checkout@v4 - name: Setup Python uses: actions/setup-python@v5 with: python-version: ${{ matrix.python }} - name: Install cryoDRGN with pytest dependencies run: | python3 -m pip install --upgrade pip python3 -m pip install pytest-xdist python3 -m pip install . python3 -m pip uninstall -y torch python3 -m pip cache purge python3 -m pip install torch==${{ matrix.torch }} - name: Pytest run: | pytest -v -n2 --dist=loadscope --show-capture=stderr ================================================ FILE: .gitignore ================================================ # Byte-compiled / optimized / DLL files __pycache__/ *.py[cod] *$py.class # C extensions *.so # Distribution / packaging .Python .DS_Store env/ build/ develop-eggs/ docs/generated/ dist/ downloads/ eggs/ .eggs/ .idea/ lib/ lib64/ parts/ sdist/ var/ wheels/ *.egg-info/ .installed.cfg *.egg # PyInstaller # Usually these files are written by a python script from a template # before PyInstaller builds the exe, so as to inject date/other infos into it. *.manifest *.spec # Installer logs pip-log.txt pip-delete-this-directory.txt # Unit test / coverage reports htmlcov/ .tox/ .coverage .coverage.* .cache nosetests.xml coverage.xml *.cover .hypothesis/ # Translations *.mo *.pot # Django stuff: *.log local_settings.py # Flask stuff: instance/ .webassets-cache # Scrapy stuff: .scrapy # Sphinx documentation docs/_build/ # PyBuilder target/ # Jupyter Notebook .ipynb_checkpoints # pyenv .python-version cryodrgn/_version.py # celery beat schedule file celerybeat-schedule # SageMath parsed files *.sage.py # dotenv .env # virtualenv .venv venv/ ENV/ # Spyder project settings .spyderproject .spyproject # Rope project settings .ropeproject # mkdocs documentation /site # mypy .mypy_cache/ ================================================ FILE: .pre-commit-config.yaml ================================================ # See https://pre-commit.com for more information # See https://pre-commit.com/hooks.html for more hooks exclude: '.cs$|.star$' repos: - repo: https://github.com/pre-commit/pre-commit-hooks rev: v3.2.0 hooks: - id: trailing-whitespace - id: end-of-file-fixer - repo: https://github.com/pycqa/flake8 rev: '6.1.0' hooks: - id: flake8 - repo: https://github.com/psf/black rev: 22.10.0 hooks: - id: black language_version: python3 - repo: 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But first, please read . ================================================ FILE: MANIFEST.in ================================================ include cryodrgn/templates/*ipynb ================================================ FILE: README.md ================================================ ![pypi-downloads](https://img.shields.io/pypi/dm/cryodrgn?style=flat&label=PyPI%20Downloads&logo=pypi&logoColor=%233775A9&labelColor=%23FFF8EC) ![stable-release](https://img.shields.io/pypi/v/cryodrgn?style=flat&logo=pypi&logoColor=%233775A9&logoSize=auto&label=stable%20release&labelColor=%23FFF8EC) ![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) ![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) ![ci-test](https://github.com/ml-struct-bio/cryodrgn/actions/workflows/tests.yml/badge.svg) # :snowflake::dragon: cryoDRGN: Deep Reconstructing Generative Networks for cryo-EM and cryo-ET heterogeneous reconstruction CryoDRGN is a neural network based algorithm for heterogeneous cryo-EM reconstruction. In particular, the method models a *continuous* distribution over 3D structures by using a neural network based representation for the volume. ## Documentation The latest documentation for cryoDRGN is available in our [user guide](https://ez-lab.gitbook.io/cryodrgn/), including an overview and walkthrough of cryoDRGN installation, training and analysis. A brief quick start is provided below. For any feedback, questions, or bugs, please file a Github issue or start a Github discussion. ### Updates in Version 4.2.x * [NEW] interactive dashboard for visualizing cryoDRGN results in a series of web apps * [NEW] cryoDRGN-AI *ab initio* reconstruction method integrated into cryoDRGN as `cryodrgn abinit` * former ab-initio reconstruction methods are deprecated as `cryodrgn abinit_het_old` and `cryodrgn abinit_homo_old` * `cryodrgn analyze`, `landscape`, etc. now support cryoDRGN-AI models as well as the previous cryoDRGN models * more memory-efficient *ab initio* reconstruction * support for Python 3.13 and PyTorch 2.9; PyTorch <2.0 is no longer supported A full list of cryoDRGN version updates can be found at our [release notes](https://github.com/ml-struct-bio/cryodrgn/releases). ## Installation `cryodrgn` may be installed via `pip`, and we recommend installing `cryodrgn` in a clean conda environment. Our package is compatible with Python versions 3.10 through 3.13; we recommend using the latest available Python version: # Create and activate conda environment (base) $ conda create --name cryodrgn python=3.13 (cryodrgn) $ conda activate cryodrgn # install cryodrgn (cryodrgn) $ pip install cryodrgn You can alternatively install a newer, less stable, development version of `cryodrgn` using our beta release channel: (cryodrgn) $ pip install -i https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple/ cryodrgn --pre More installation instructions are found in the [documentation](https://ez-lab.gitbook.io/cryodrgn/installation). ## Quickstart: heterogeneous reconstruction with consensus poses ### 1. Preprocess image stack First resize your particle images using the `cryodrgn downsample` command:
$ cryodrgn downsample -h usage: cryodrgn downsample [-h] -D D -o MRCS [--is-vol] [--chunk CHUNK] [--datadir DATADIR] mrcs Downsample an image stack or volume by clipping fourier frequencies positional arguments: mrcs Input images or volume (.mrc, .mrcs, .star, .cs, or .txt) optional arguments: -h, --help show this help message and exit -D D New box size in pixels, must be even -o MRCS Output image stack (.mrcs) or volume (.mrc) --is-vol Flag if input .mrc is a volume --chunk CHUNK Chunksize (in # of images) to split particle stack when saving --relion31 Flag for relion3.1 star format --datadir DATADIR Optionally provide path to input .mrcs if loading from a .star or .cs file --max-threads MAX_THREADS Maximum number of CPU cores for parallelization (default: 16) --ind PKL Filter image stack by these indices
We recommend first downsampling images to 128x128 since larger images can take much longer to train: $ cryodrgn downsample [input particle stack] -D 128 -o particles.128.mrcs The maximum recommended image size is D=256, so we also recommend downsampling your images to D=256 if your images are larger than 256x256: $ cryodrgn downsample [input particle stack] -D 256 -o particles.256.mrcs The input file format can be a single `.mrcs` file, a `.txt` file containing paths to multiple `.mrcs` files, a RELION `.star` file, or a cryoSPARC `.cs` file. For the latter two options, if the relative paths to the `.mrcs` are broken, the argument `--datadir` can be used to supply the path to where the `.mrcs` files are located. If there are memory issues with downsampling large particle stacks, add the `--chunk 10000` argument to save images as separate `.mrcs` files of 10k images. ### 2. Parse image poses from a consensus homogeneous reconstruction CryoDRGN expects image poses to be stored in a binary pickle format (`.pkl`). Use the `parse_pose_star` or `parse_pose_csparc` command to extract the poses from a `.star` file or a `.cs` file, respectively. Example usage to parse image poses from a RELION 3.1 starfile: $ cryodrgn parse_pose_star particles.star -o pose.pkl Example usage to parse image poses from a cryoSPARC homogeneous refinement particles.cs file: $ cryodrgn parse_pose_csparc cryosparc_P27_J3_005_particles.cs -o pose.pkl -D 300 **Note:** The `-D` argument should be the box size of the consensus refinement (and not the downsampled images from step 1) so that the units for translation shifts are parsed correctly. ### 3. Parse CTF parameters from a .star/.cs file CryoDRGN expects CTF parameters to be stored in a binary pickle format (`.pkl`). Use the `parse_ctf_star` or `parse_ctf_csparc` command to extract the relevant CTF parameters from a `.star` file or a `.cs` file, respectively. Example usage for a .star file: $ cryodrgn parse_ctf_star particles.star -o ctf.pkl If the box size and Angstrom/pixel values are not included in the .star file under fields `_rlnImageSize` and `_rlnImagePixelSize` respectively, the `-D` and `--Apix` arguments to `parse_ctf_star` should be used instead to provide the original parameters of the input file (before any downsampling): $ cryodrgn parse_ctf_star particles.star -D 300 --Apix 1.03 -o ctf.pkl Example usage for a .cs file: $ cryodrgn parse_ctf_csparc cryosparc_P27_J3_005_particles.cs -o ctf.pkl ### 4. (Optional) Test pose/CTF parameters parsing Next, test that pose and CTF parameters were parsed correctly using the voxel-based backprojection script. The goal is to quickly verify that there are no major problems with the extracted values and that the output structure resembles the structure from the consensus reconstruction before training. Example usage: $ cryodrgn backproject_voxel projections.128.mrcs \ --poses pose.pkl \ --ctf ctf.pkl \ -o backproject.128 \ --first 10000 The output structure `backproject.128/backproject.mrc` will not be identical to the consensus reconstruction because we only used the first 10k particles images for quicker results. If the structure is too noisy to interpret, you can use more images with `--first 25000` or use the entire particle stack (by leaving off the `--first` flag). **Note:** If the volume does not resemble your structure, you may need to use the flag `--uninvert-data`. This flips the data sign (e.g. light-on-dark or dark-on-light), which may be needed depending on the convention used in upstream processing tools. ### 5. Running cryoDRGN heterogeneous reconstruction When the input images (.mrcs), poses (.pkl), and CTF parameters (.pkl) have been prepared, a cryoDRGN model can be trained with following command:
$ cryodrgn train_vae -h usage: cryodrgn train_vae [-h] -o OUTDIR --zdim ZDIM --poses POSES [--ctf pkl] [--load WEIGHTS.PKL] [--checkpoint CHECKPOINT] [--log-interval LOG_INTERVAL] [-v] [--seed SEED] [--ind PKL] [--uninvert-data] [--no-window] [--window-r WINDOW_R] [--datadir DATADIR] [--lazy] [--max-threads MAX_THREADS] [--tilt TILT] [--tilt-deg TILT_DEG] [-n NUM_EPOCHS] [-b BATCH_SIZE] [--wd WD] [--lr LR] [--beta BETA] [--beta-control BETA_CONTROL] [--norm NORM NORM] [--no-amp] [--multigpu] [--do-pose-sgd] [--pretrain PRETRAIN] [--emb-type {s2s2,quat}] [--pose-lr POSE_LR] [--enc-layers QLAYERS] [--enc-dim QDIM] [--encode-mode {conv,resid,mlp,tilt}] [--enc-mask ENC_MASK] [--use-real] [--dec-layers PLAYERS] [--dec-dim PDIM] [--pe-type {geom_ft,geom_full,geom_lowf,geom_nohighf,linear_lowf,gaussian,none}] [--feat-sigma FEAT_SIGMA] [--pe-dim PE_DIM] [--domain {hartley,fourier}] [--activation {relu,leaky_relu}] particles Train a VAE for heterogeneous reconstruction with known pose positional arguments: particles Input particles (.mrcs, .star, .cs, or .txt) optional arguments: -h, --help show this help message and exit -o OUTDIR, --outdir OUTDIR Output directory to save model --zdim ZDIM Dimension of latent variable --poses POSES Image poses (.pkl) --ctf pkl CTF parameters (.pkl) --load WEIGHTS.PKL Initialize training from a checkpoint --checkpoint CHECKPOINT Checkpointing interval in N_EPOCHS (default: 1) --log-interval LOG_INTERVAL Logging interval in N_IMGS (default: 1000) -v, --verbose Increaes verbosity --seed SEED Random seed Dataset loading: --ind PKL Filter particle stack by these indices --uninvert-data Do not invert data sign --no-window Turn off real space windowing of dataset --window-r WINDOW_R Windowing radius (default: 0.85) --datadir DATADIR Path prefix to particle stack if loading relative paths from a .star or .cs file --lazy Lazy loading if full dataset is too large to fit in memory (Should copy dataset to SSD) --max-threads MAX_THREADS Maximum number of CPU cores for FFT parallelization (default: 16) Tilt series: --tilt TILT Particles (.mrcs) --tilt-deg TILT_DEG X-axis tilt offset in degrees (default: 45) Training parameters: -n NUM_EPOCHS, --num-epochs NUM_EPOCHS Number of training epochs (default: 20) -b BATCH_SIZE, --batch-size BATCH_SIZE Minibatch size (default: 8) --wd WD Weight decay in Adam optimizer (default: 0) --lr LR Learning rate in Adam optimizer (default: 0.0001) --beta BETA Choice of beta schedule or a constant for KLD weight (default: 1/zdim) --beta-control BETA_CONTROL KL-Controlled VAE gamma. Beta is KL target. (default: None) --norm NORM NORM Data normalization as shift, 1/scale (default: 0, std of dataset) --no-amp Do not use mixed-precision training --multigpu Parallelize training across all detected GPUs Pose SGD: --do-pose-sgd Refine poses with gradient descent --pretrain PRETRAIN Number of epochs with fixed poses before pose SGD (default: 1) --emb-type {s2s2,quat} SO(3) embedding type for pose SGD (default: quat) --pose-lr POSE_LR Learning rate for pose optimizer (default: 0.0003) Encoder Network: --enc-layers QLAYERS Number of hidden layers (default: 3) --enc-dim QDIM Number of nodes in hidden layers (default: 1024) --encode-mode {conv,resid,mlp,tilt} Type of encoder network (default: resid) --enc-mask ENC_MASK Circular mask of image for encoder (default: D/2; -1 for no mask) --use-real Use real space image for encoder (for convolutional encoder) Decoder Network: --dec-layers PLAYERS Number of hidden layers (default: 3) --dec-dim PDIM Number of nodes in hidden layers (default: 1024) --pe-type {geom_ft,geom_full,geom_lowf,geom_nohighf,linear_lowf,gaussian,none} Type of positional encoding (default: gaussian) --feat-sigma FEAT_SIGMA Scale for random Gaussian features --pe-dim PE_DIM Num features in positional encoding (default: image D) --domain {hartley,fourier} Decoder representation domain (default: fourier) --activation {relu,leaky_relu} Activation (default: relu)
Many of the parameters of this script have sensible defaults. The required arguments are: * an input image stack (`.mrcs` or other listed file types) * `--poses`, image poses (`.pkl`) that correspond to the input images * `--ctf`, ctf parameters (`.pkl`), unless phase-flipped images are used * `--zdim`, the dimension of the latent variable * `-o`, a clean output directory for saving results Additional parameters that may be adjusted include: * `-n`, Number of epochs to train * `--uninvert-data`, Used if particles are dark on light (negative stain format) * Architecture parameters with `--enc-layers`, `--enc-dim`, `--dec-layers`, `--dec-dim` * `--multigpu` to enable parallelized training across multiple GPUs * `-b`, Minibatch size (affects training speed/dynamics) ### Recommended usage: 1) 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. Example command to train a cryoDRGN model for 25 epochs on an image dataset `particles.128.mrcs` with poses `pose.pkl` and ctf parameters `ctf.pkl`: # 8-D latent variable model, small images $ cryodrgn train_vae particles.128.mrcs \ --poses pose.pkl \ --ctf ctf.pkl \ --zdim 8 -n 25 \ -o 00_cryodrgn128 2) After validating that the initial cryodrgn results are sensible (e.g. after any particle filtering or pose optimization), then train on the full resolution images (up to D=256): Example command to train a cryoDRGN model for 25 epochs on an image dataset `particles.256.mrcs` with poses `pose.pkl` and ctf parameters `ctf.pkl`: # 8-D latent variable model, larger images $ cryodrgn train_vae particles.256.mrcs \ --poses pose.pkl \ --ctf ctf.pkl \ --zdim 8 -n 25 \ -o 01_cryodrgn256 The number of epochs `-n` refers to the number of full passes through the dataset for training, and should be modified depending on the number of particles in the dataset. For a 100k particle dataset on 1 V100 GPU, the above settings required ~12 min/epoch for D=128 images and ~47 min/epoch for D=256 images. If you would like to train longer, a training job can be extended with the `--load` argument. For example to extend the training of the previous example to 50 epochs: $ cryodrgn train_vae particles.256.mrcs \ --poses pose.pkl \ --ctf ctf.pkl \ --zdim 8 -n 50 \ -o 01_cryodrgn256 \ --load 01_cryodrgn256/weights.25.pkl # 1-based indexing ### Accelerated training with GPU parallelization Use cryoDRGN's `--multigpu` flag to parallelize training across all detected GPUs on the machine. To select specific GPUs for cryoDRGN, use the environmental variable `CUDA_VISIBLE_DEVICES`, e.g.: $ cryodrgn train_vae ... # Run on GPU 0 $ cryodrgn train_vae ... --multigpu # Run on all GPUs on the machine $ CUDA_VISIBLE_DEVICES=0,3 cryodrgn train_vae ... --multigpu # Run on GPU 0,3 We recommend using `--multigpu` for large images, e.g. D=256. Note that GPU computation may not be the training bottleneck for smaller images (D=128). In this case, `--multigpu` may not speed up training (while taking up additional compute resources). With `--multigpu`, the batch size is multiplied by the number of available GPUs to better utilize GPU resources. We note that GPU utilization may be further improved by increasing the batch size (e.g. `-b 16`), however, faster wall-clock time per epoch does not necessarily lead to faster *convergence* since the training dynamics are affected (fewer model updates per epoch with larger `-b`). Thus, using `--multigpu` may require increasing the total number of epochs. As a best practice, we recommend first training for 25 epochs (or however many is practical for your dataset size), and then doubling to 50 epochs to check for model convergence by inspecting if the final results have changed. ### Local pose refinement -- *beta* Depending on the quality of the consensus reconstruction, image poses may contain errors. Image poses may be *locally* refined using the `--do-pose-sgd` flag, however, we recommend reaching out to the developers for recommended training settings. For global pose optimization or *ab initio* reconstruction, please see our [cryoDRGN-AI](https://cryodrgnai.cs.princeton.edu/) method. ## 6. Analysis of results Once the model has finished training, the output directory will contain a configuration file `config.yaml`, neural network weights `weights.pkl`, image poses (if performing pose sgd) `pose.pkl`, and the latent embeddings for each image `z.pkl`. The latent embeddings are provided in the same order as the input particles. To analyze these results, use the `cryodrgn analyze` command to visualize the latent space and generate structures. `cryodrgn analyze` will also provide a template jupyter notebook for further interactive visualization and analysis. ### cryodrgn analyze
$ cryodrgn analyze -h usage: cryodrgn analyze [-h] [--device DEVICE] [-o OUTDIR] [--skip-vol] [--skip-umap] [--Apix APIX] [--flip] [--invert] [-d DOWNSAMPLE] [--pc PC] [--ksample KSAMPLE] workdir epoch Visualize latent space and generate volumes positional arguments: workdir Directory with cryoDRGN results epoch Epoch number N to analyze (1-based indexing, corresponding to z.N.pkl, weights.N.pkl) optional arguments: -h, --help show this help message and exit --device DEVICE Optionally specify CUDA device -o OUTDIR, --outdir OUTDIR Output directory for analysis results (default: [workdir]/analyze.[epoch]) --skip-vol Skip generation of volumes --skip-umap Skip running UMAP Extra arguments for volume generation: --Apix APIX Pixel size to add to .mrc header (default: 1 A/pix) --flip Flip handedness of output volumes --invert Invert contrast of output volumes -d DOWNSAMPLE, --downsample DOWNSAMPLE Downsample volumes to this box size (pixels) --pc PC Number of principal component traversals to generate (default: 2) --ksample KSAMPLE Number of kmeans samples to generate (default: 20)
This script runs a series of standard analyses: * PCA visualization of the latent embeddings * UMAP visualization of the latent embeddings * Generation of volumes. See note [1]. * Generation of trajectories along the first and second principal components of the latent embeddings * Generation of template jupyter notebooks that may be used for further interactive analyses, visualization, and volume generation Example usage to analyze results from the direction `01_cryodrgn256` containing results after 25 epochs of training: $ cryodrgn analyze 01_cryodrgn256 25 --Apix 1.31 # 25 for 1-based indexing of epoch numbers Notes: [1] Volumes are generated after k-means clustering of the latent embeddings with k=20 by default. Note that we use k-means clustering here not to identify clusters, but to segment the latent space and generate structures from different regions of the latent space. The number of structures that are generated may be increased with the option `--ksample`. [2] The `cryodrgn analyze` command chains together a series of calls to `cryodrgn eval_vol` and other scripts that can be run separately for more flexibility. These scripts are located in the `analysis_scripts` directory within the source code. [3] In particular, you may find it useful to perform filtering of particles separately from other analyses. This can done using our interactive interface available from the command line: `cryodrgn filter 01_cryodrgn256`. [4] `--Apix` only needs to be given if it is not present in the CTF file that was used in training. ### Generating additional volumes A simple way of generating additional volumes is to increase the number of k-means samples in `cryodrgn analyze` by using the flag `--ksample 100` (for 100 structures). For additional flexibility, `cryodrgn eval_vol` may be called directly:
$ cryodrgn eval_vol -h usage: cryodrgn eval_vol [-h] -c PKL -o O [--prefix PREFIX] [-v] [-z [Z [Z ...]]] [--z-start [Z_START [Z_START ...]]] [--z-end [Z_END [Z_END ...]]] [-n N] [--zfile ZFILE] [--Apix APIX] [--flip] [-d DOWNSAMPLE] [--norm NORM NORM] [-D D] [--enc-layers QLAYERS] [--enc-dim QDIM] [--zdim ZDIM] [--encode-mode {conv,resid,mlp,tilt}] [--dec-layers PLAYERS] [--dec-dim PDIM] [--enc-mask ENC_MASK] [--pe-type {geom_ft,geom_full,geom_lowf,geom_nohighf,linear_lowf,none}] [--pe-dim PE_DIM] [--domain {hartley,fourier}] [--l-extent L_EXTENT] [--activation {relu,leaky_relu}] weights Evaluate the decoder at specified values of z positional arguments: weights Model weights optional arguments: -h, --help show this help message and exit -c YAML, --config YAML CryoDRGN config.yaml file -o O Output .mrc or directory --prefix PREFIX Prefix when writing out multiple .mrc files (default: vol_) -v, --verbose Increase verbosity Specify z values: -z [Z [Z ...]] Specify one z-value --z-start [Z_START [Z_START ...]] Specify a starting z-value --z-end [Z_END [Z_END ...]] Specify an ending z-value -n N Number of structures between [z_start, z_end] --zfile ZFILE Text file with z-values to evaluate Volume arguments: --Apix APIX Pixel size to add to .mrc header (default: 1 A/pix) --flip Flip handedness of output volume -d DOWNSAMPLE, --downsample DOWNSAMPLE Downsample volumes to this box size (pixels) Overwrite architecture hyperparameters in config.yaml: --norm NORM NORM -D D Box size --enc-layers QLAYERS Number of hidden layers --enc-dim QDIM Number of nodes in hidden layers --zdim ZDIM Dimension of latent variable --encode-mode {conv,resid,mlp,tilt} Type of encoder network --dec-layers PLAYERS Number of hidden layers --dec-dim PDIM Number of nodes in hidden layers --enc-mask ENC_MASK Circular mask radius for image encoder --pe-type {geom_ft,geom_full,geom_lowf,geom_nohighf,linear_lowf,none} Type of positional encoding --pe-dim PE_DIM Num sinusoid features in positional encoding (default: D/2) --domain {hartley,fourier} --l-extent L_EXTENT Coordinate lattice size --activation {relu,leaky_relu} Activation (default: relu)
**Example usage:** To generate a volume at a single value of the latent variable: $ cryodrgn eval_vol [YOUR_WORKDIR]/weights.pkl --config [YOUR_WORKDIR]/config.yaml -z ZVALUE -o reconstruct.mrc The number of inputs for `-z` must match the dimension of your latent variable. Or to generate a trajectory of structures from a defined start and ending point, use the `--z-start` and `--z-end` arugments: $ cryodrgn eval_vol [YOUR_WORKDIR]/weights.pkl --config [YOUR_WORKDIR]/config.yaml -o [WORKDIR]/trajectory \ --z-start -3 --z-end 3 -n 20 This example generates 20 structures at evenly spaced values between z=[-3,3], assuming a 1-dimensional latent variable model. Finally, a series of structures can be generated using values of z given in a file specified by the arugment `--zfile`: $ cryodrgn eval_vol [WORKDIR]/weights.pkl --config [WORKDIR]/config.yaml --zfile zvalues.txt -o [WORKDIR]/trajectory The input to `--zfile` is expected to be an array of dimension (N_volumes x zdim), loaded with np.loadtxt. ### Making trajectories Three additional commands can be used in conjunction with `cryodrgn eval_vol` to generate trajectories: $ cryodrgn pc_traversal -h $ cryodrgn graph_traversal -h $ cryodrgn direct_traversal -h These scripts produce a text file of z values that can be input to `cryodrgn eval_vol` to generate a series of structures that can be visualized as a trajectory in ChimeraX (https://www.cgl.ucsf.edu/chimerax). Documentation: https://ez-lab.gitbook.io/cryodrgn/cryodrgn-graph-traversal-for-making-long-trajectories ### cryodrgn analyze_landscape NEW in version 1.0: There are two additional tools `cryodrgn analyze_landscape` and `cryodrgn analyze_landscape_full` for more comprehensive and automated analyses of cryodrgn results. Documentation: https://ez-lab.gitbook.io/cryodrgn/cryodrgn-conformational-landscape-analysis ## *Ab Initio* Reconstruction CryoDRGN-AI is currently available through the `cryodrgn abinit` command. Please see the [corresponding manuscript](https://cryodrgnai.cs.princeton.edu/) for details on our latest version of *ab initio* reconstruction. An earlier version of *ab initio* reconstruction was developed as cryoDRGN2 and is still available with the `cryodrgn abinit_het_old` and `cryodrgn abinit_homo_old` executables. CryoDRGN2 documentation: https://ez-lab.gitbook.io/cryodrgn/cryodrgn2-ab-initio-reconstruction The arguments for all *ab initio* reconstruction commands are similar to `cryodrgn train_vae`, but the `--poses` argument is not required. ## CryoDRGN-ET for subtomogram analysis CryoDRGN-ET for heterogeneous subtomogram averaging is available in cryodrgn version 3.0+. Documentation for getting started can be found in the [user guide](https://ez-lab.gitbook.io/cryodrgn/cryodrgn-et-subtomogram-analysis). ## References: For a complete description of the method, see: * CryoDRGN: reconstruction of heterogeneous cryo-EM structures using neural networks Ellen D. Zhong, Tristan Bepler, Bonnie Berger*, Joseph H Davis* Nature Methods, 2021, https://doi.org/10.1038/s41592-020-01049-4 [pdf](https://ezlab.princeton.edu/assets/pdf/2021_cryodrgn_nature_methods.pdf) For a description of our extension to heterogeneous subtomogram averaging, see: * CryoDRGN-ET: deep reconstructing generative networks for visualizing dynamic biomolecules inside cells Ramya Rangan*, Ryan Feathers*, Sagar Khavnekar, Adam Lerer, Jake Johnston, Ron Kelley, Martin Obr, Abhay Kotecha, and Ellen D. Zhong Nature Methods, 2024, https://doi.org/10.1038/s41592-024-02340-4 [pdf](https://ezlab.cs.princeton.edu/assets/pdf/2024_cryodrgnet.pdf) For a description of our *ab initio* reconstruction method, see: * CryoDRGN-AI: neural ab initio reconstruction of challenging cryo-EM and cryo-ET datasets Axel Levy, Rishwanth Raghu, Ryan Feathers, Michal Grzadkowski, Frederic Poitevin, Jake D. Johnston, Francesca Vallese, Oliver B. Clarke, Gordon Wetzstein, and Ellen D. Zhong Nature Methods, 2025, https://doi.org/10.1038/s41592-025-02720-4 A preliminary version of cryoDRGN was presented at ICLR 2020: * Reconstructing continuous distributions of protein structure from cryo-EM images Ellen D. Zhong, Tristan Bepler, Joseph H. Davis*, Bonnie Berger* ICLR 2020, Spotlight, https://arxiv.org/abs/1909.05215 A preliminary version of *ab initio* reconstruction in cryoDRGN2 was presented at ICCV 2021: * CryoDRGN2: Ab Initio Neural Reconstruction of 3D Protein Structures From Real Cryo-EM Images Ellen D. Zhong, Adam Lerer, Joseph H Davis, and Bonnie Berger International 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) A protocols paper that describes the analysis of the EMPIAR-10076 assembling ribosome dataset: * Uncovering structural ensembles from single particle cryo-EM data using cryoDRGN Laurel Kinman, Barrett Powell, Ellen D. Zhong*, Bonnie Berger*, Joseph H Davis* Nature Protocols 2023, https://doi.org/10.1038/s41596-022-00763-x ## Contact Please submit any bug reports, feature requests, or general usage feedback as a github issue or discussion! Thank you! ================================================ FILE: analysis_scripts/kmeans.py ================================================ """K-means clustering""" import argparse import pickle import matplotlib.pyplot as plt import numpy as np from scipy.spatial.distance import cdist from sklearn.decomposition import PCA from cryodrgn import analysis def parse_args(): parser = argparse.ArgumentParser(description=__doc__) parser.add_argument("input", help="Input z.pkl") parser.add_argument("-k", type=int, required=True, help="# clusters") parser.add_argument("--stride", type=int, help="Stride the dataset") parser.add_argument("-o", help="Output labels (.pkl)") parser.add_argument("--out-png", help="Output image (.png)") parser.add_argument("--out-k", help="Output cluster centers z values (.txt)") parser.add_argument( "--on-data", action="store_true", help="Use nearest data point instead of cluster center", ) parser.add_argument("--out-k-ind", help="Output cluster center indices (.txt)") parser.add_argument( "--reorder", action="store_true", help="Reorder cluster centers" ) return parser def main(args): fig, ax = plt.subplots() print(args) z = pickle.load(open(args.input, "rb")) if args.stride: z = z[:: args.stride] print("{} points".format(len(z))) # k-means clustering labels, centers = analysis.cluster_kmeans( z, args.k, on_data=args.on_data, reorder=args.reorder ) # use the nearest data point instead of cluster centroid if args.on_data: centers_zi = cdist(centers, z).argmin(axis=1) print(centers_zi) centers_z = z[centers_zi] centers = centers_z if args.out_k_ind: np.savetxt(args.out_k_ind, centers_zi, fmt="%d") if args.o: with open(args.o, "wb") as f: pickle.dump(labels, f) if args.out_k: np.savetxt(args.out_k, centers) # dimensionality reduction for viz pca = PCA(z.shape[1]) pca.fit(z) print("PCA explained variance ratio:") print(pca.explained_variance_ratio_) pc = pca.transform(z) for i in range(args.k): ii = np.where(labels == i) pc_sub = pc[ii] plt.scatter( pc_sub[:, 0], pc_sub[:, 1], s=2, alpha=0.1, label="cluster {}".format(i) ) c = pca.transform(centers) plt.scatter(c[:, 0], c[:, 1], c="k") for i in range(args.k): ax.annotate(str(i), c[i, 0:2]) xx, yy = 0, 1 plt.xlabel("PC{} ({:3f})".format(xx + 1, pca.explained_variance_ratio_[xx])) plt.ylabel("PC{} ({:3f})".format(yy + 1, pca.explained_variance_ratio_[yy])) if args.out_png: plt.savefig(args.out_png) else: plt.show() if __name__ == "__main__": main(parse_args().parse_args()) ================================================ FILE: analysis_scripts/plot_loss.py ================================================ """Plot the learning curve""" import argparse import matplotlib import matplotlib.pyplot as plt import numpy as np from cryodrgn import analysis def parse_args(): parser = argparse.ArgumentParser(description=__doc__) parser.add_argument("input", nargs="+", help="Input run.log file(s)") parser.add_argument("-o", help="Output PNG") return parser.parse_args() def main(args): cmap = matplotlib.cm.get_cmap("jet") i = 0 cs = np.arange(len(args.input)) / len(args.input) for f in args.input: loss = analysis.parse_loss(f) c = cmap(cs[i]) plt.plot(loss, label=f, c=c) print(f) print(loss) i += 1 plt.xlabel("epoch") plt.ylabel("loss") plt.legend(loc="best") if args.o: plt.savefig(args.o) else: plt.show() if __name__ == "__main__": main(parse_args()) ================================================ FILE: analysis_scripts/plot_z1.py ================================================ """ """ import argparse import pickle import matplotlib.pyplot as plt import numpy as np import seaborn as sns def parse_args(): parser = argparse.ArgumentParser(description=__doc__) parser.add_argument("input", help="Input z.pkl") parser.add_argument("-o", help="Output PNG") parser.add_argument( "--ms", default=2, type=float, help="Marker size for plotting (default: %(default)s)", ) parser.add_argument( "--alpha", default=0.1, type=float, help="Alpha value for plotting (default: %(default)s)", ) parser.add_argument("--ylim", nargs=2, type=float) parser.add_argument( "--sample1", type=int, help="Plot z value for N randomly sampled points" ) parser.add_argument( "--sample2", type=int, help="Plot median z after chunking into N chunks" ) parser.add_argument( "--seed", default=0, type=int, help="Random seed (default: %(default)s)" ) parser.add_argument("--out-s", help="Save sampled z values (.txt)") return parser def main(args): np.random.seed(args.seed) f = args.input print(f) fi = open(f, "rb") x = pickle.load(fi) N = len(x) plt.scatter(np.arange(N), x, label=f, alpha=args.alpha, s=args.ms) # plt.scatter(np.arange(N), x, c=np.arange(len(x[:,0])), label=f, alpha=.1, s=2, cmap='hsv') plt.xlim((0, N)) xd = None if args.sample1: s = np.random.choice(len(x), args.sample1) xd = x[s] print(xd) plt.plot(s, xd, "o") if args.sample2: t = np.array_split(np.arange(len(x)), args.sample2) t = np.array([np.median(tt, axis=0) for tt in t]) xsplit = np.array_split(x, args.sample2) xd = np.array([np.median(xs, axis=0) for xs in xsplit]) print(len(xd)) print(xd) plt.plot(t, xd, "o", color="k") if args.out_s and xd is not None: np.savetxt(args.out_s, xd) if args.ylim: plt.ylim(args.ylim) plt.xlabel("image") plt.ylabel("latent encoding") plt.legend(loc="best") if args.o: plt.savefig(args.o) # Plot histogram plt.figure() sns.distplot(x) plt.show() if __name__ == "__main__": main(parse_args().parse_args()) ================================================ FILE: analysis_scripts/plot_z2.py ================================================ """ Plot 2D latent space """ import argparse import pickle import matplotlib.pyplot as plt import numpy as np import seaborn as sns def parse_args(): parser = argparse.ArgumentParser(description=__doc__) parser.add_argument("input", help="Input z pkl") parser.add_argument("-o", "--out-png", help="Output PNG") parser.add_argument( "--ms", default=2, type=float, help="Marker size for plotting (default: %(default)s)", ) parser.add_argument( "--alpha", default=0.1, type=float, help="Alpha value for plotting (default: %(default)s)", ) parser.add_argument( "--sample1", type=int, help="Optionally plot z value for N randomly sampled points", ) parser.add_argument( "--sample2", type=int, help="Optionally plot median z after chunking into N chunks", ) parser.add_argument("--out-s", help="Save sampled z values (.txt)") parser.add_argument( "--color", action="store_true", help="Color points by image index" ) parser.add_argument( "--seed", default=0, type=int, help="Random seed (default: %(default)s)" ) parser.add_argument( "--annotate", action="store_true", help="Annotate sampled points in plot" ) parser.add_argument( "--kde", action="store_true", help="KDE plot instead of scatter" ) parser.add_argument("--stride", type=int, help="Stride dataset") return parser def main(args): np.random.seed(args.seed) f = args.input print(f) x = pickle.load(open(f, "rb")) if args.stride: x = x[:: args.stride] print(x.shape) # seaborn jointpoint if args.kde: g = sns.jointplot(x[:, 0], x[:, 1], kind="kde") ax = g.ax_joint # scatter plot else: fig, ax = plt.subplots() if args.color: plt.scatter( x[:, 0], x[:, 1], c=np.arange(len(x[:, 0])), label=f, alpha=args.alpha, s=args.ms, cmap="hsv", ) else: plt.scatter(x[:, 0], x[:, 1], label=f, alpha=args.alpha, s=args.ms) plt.xlabel("z1") plt.ylabel("z2") plt.legend(loc="best") xd = None if args.sample1: ii = np.random.choice(len(x), args.sample1) print(ii) xd = x[ii] print(xd) plt.scatter(xd[:, 0], xd[:, 1], c=np.arange(len(xd)), cmap="hsv") if args.annotate: for i in range(args.sample1): ax.annotate(str(i), xd[i]) if args.sample2: xsplit = np.array_split(x, args.sample2) xd = np.array([np.median(xs, axis=0) for xs in xsplit]) print(len(xd)) print(xd) plt.scatter(xd[:, 0], xd[:, 1], c="k") # np.arange(len(xd)),cmap='hsv') if args.out_s and xd is not None: np.savetxt(args.out_s, xd) if args.out_png: plt.savefig(args.out_png) else: plt.show() if __name__ == "__main__": main(parse_args().parse_args()) ================================================ FILE: analysis_scripts/plot_z_pca.py ================================================ """ Plot PCA projection of latent space """ import argparse import pickle import matplotlib.pyplot as plt import numpy as np from sklearn.decomposition import PCA def parse_args(): parser = argparse.ArgumentParser(description=__doc__) parser.add_argument("input", help="Input z pkl") parser.add_argument("-o", "--out-png", help="Output PNG") parser.add_argument( "--axis", type=int, nargs=2, default=[0, 1], help="Dimensions to plot (default: %(default)s)", ) parser.add_argument( "--ms", default=2, type=float, help="Marker size for plotting (default: %(default)s)", ) parser.add_argument( "--alpha", default=0.1, type=float, help="Alpha value for plotting (default: %(default)s)", ) parser.add_argument( "--sample1", type=int, help="Optionally plot z value for N randomly sampled points", ) parser.add_argument( "--sample2", type=int, help="Optionally plot median z after chunking into N chunks", ) parser.add_argument("--out-s", help="Save sampled z values (.txt)") parser.add_argument( "--color", action="store_true", help="Color points by image index" ) parser.add_argument( "--seed", default=0, type=int, help="Random seed (default: %(default)s)" ) parser.add_argument( "--annotate", action="store_true", help="Annotate sampled points in plot" ) return parser def main(args): np.random.seed(args.seed) fig, ax = plt.subplots() print(args.input) x = pickle.load(open(args.input, "rb")) # PCA pca = PCA(x.shape[1]) pca.fit(x) print("Explained variance ratio:") print(pca.explained_variance_ratio_) pc = pca.transform(x) ii, jj = args.axis if args.color: plt.scatter( pc[:, ii], pc[:, jj], c=np.arange(len(x)), label=args.input, alpha=args.alpha, s=args.ms, cmap="hsv", ) else: plt.scatter(pc[:, ii], pc[:, jj], label=args.input, alpha=args.alpha, s=args.ms) plt.xlabel("PC{} ({:3f})".format(ii + 1, pca.explained_variance_ratio_[ii])) plt.ylabel("PC{} ({:3f})".format(jj + 1, pca.explained_variance_ratio_[jj])) xd = None if args.sample1: s = np.random.choice(len(x), args.sample1) print(s) xd = x[s] xd_pc = pca.transform(xd) plt.scatter(xd_pc[:, ii], xd_pc[:, jj], c=np.arange(len(xd)), cmap="hsv") if args.annotate: for i in range(args.sample1): ax.annotate(str(i), xd_pc[i, args.axis]) if args.sample2: xsplit = np.array_split(x, args.sample2) print([len(k) for k in xsplit]) xd = np.array([np.median(xs, axis=0) for xs in xsplit]) # xd = np.array([np.mean(xs,axis=0) for xs in xsplit]) print(len(xd)) xd_pc = pca.transform(xd) plt.scatter(xd_pc[:, ii], xd_pc[:, jj], c="k") # np.arange(len(xd)),cmap='hsv') if args.out_s and xd is not None: np.savetxt(args.out_s, xd) plt.legend(loc="best") if args.out_png: plt.savefig(args.out_png) else: plt.show() if __name__ == "__main__": main(parse_args().parse_args()) ================================================ FILE: analysis_scripts/run_umap.py ================================================ """ UMAP dimensionality reduction """ import argparse import pickle import warnings import matplotlib.pyplot as plt import umap warnings.filterwarnings("ignore") # ignore numba warnings from umap def parse_args(): parser = argparse.ArgumentParser(description=__doc__) parser.add_argument("input", help="Input z.pkl") parser.add_argument("--stride", type=int, help="Stride the dataset") parser.add_argument("-o", help="Output UMAP embeddings (.pkl)") parser.add_argument("--show", action="store_true", help="Show UMAP plot") return parser def main(args): z = pickle.load(open(args.input, "rb")) if args.stride: z = z[:: args.stride] print(z.shape) reducer = umap.UMAP() z_embedded = reducer.fit_transform(z) if args.o: pickle.dump(z_embedded, open(args.o, "wb")) if args.show: plt.scatter(z_embedded[:, 0], z_embedded[:, 1], s=2, alpha=0.05) plt.show() if __name__ == "__main__": main(parse_args().parse_args()) ================================================ FILE: analysis_scripts/tsne.py ================================================ """tSNE dimensionality reduction""" import argparse import pickle import logging from sklearn.manifold import TSNE logger = logging.getLogger(__name__) def parse_args(): parser = argparse.ArgumentParser(description=__doc__) parser.add_argument("input", help="Input z.pkl") parser.add_argument("--stride", type=int, help="Stride the dataset") parser.add_argument( "-p", default=1000.0, type=float, help="Perplexity (default: %(default)s)" ) parser.add_argument("-o", help="Output pickle") return parser def main(args): with open(args.input, "rb") as f: z = pickle.load(f) if args.stride: z = z[:: args.stride] logger.info( f"Loaded zdim={z.shape[1]} latent space and used " f"striding to reduce to {z.shape[0]} datapoints" ) else: logger.info( f"Loaded zdim={z.shape[1]} latent space with {z.shape[0]} datapoints" ) logger.info("Fitting t-SNE...") z_embedded = TSNE(n_components=2, perplexity=args.p).fit_transform(z) with open(args.o, "wb") as f: pickle.dump(z_embedded, f) if __name__ == "__main__": main(parse_args().parse_args()) ================================================ FILE: cryodrgn/__init__.py ================================================ import os import logging.config # Necessary to avoid deprecation warnings from datetime.strptime when using seaborn # with Python 3.13 import warnings warnings.filterwarnings( "ignore", category=DeprecationWarning, message="Parsing dates involving a day of month without " "a year specified is ambiguious.*", ) # The _version.py file is managed by setuptools-scm # and is not in version control. try: from cryodrgn._version import version as __version__ # type: ignore except ModuleNotFoundError: # We're likely running as a source package without installation __version__ = "src" _ROOT = os.path.abspath(os.path.dirname(__file__)) logging.config.dictConfig( { "version": 1, "formatters": { "standard": { "format": "(%(levelname)s) (%(filename)s) (%(asctime)s) %(message)s", "datefmt": "%d-%b-%Y %H:%M:%S", } }, "handlers": { "default": { "level": "NOTSET", "formatter": "standard", "class": "logging.StreamHandler", "stream": "ext://sys.stdout", } }, "loggers": {"": {"handlers": ["default"], "level": "INFO"}}, } ) ================================================ FILE: cryodrgn/analysis.py ================================================ import argparse import re import logging import warnings import matplotlib.pyplot as plt from matplotlib.figure import Figure, Axes import numpy as np import numpy.typing as npt import pandas as pd import seaborn as sns from scipy.spatial.distance import cdist from sklearn.cluster import KMeans from sklearn.decomposition import PCA from sklearn.manifold import TSNE from sklearn.mixture import GaussianMixture from typing import Optional, Union, Tuple, List from cryodrgn.commands import eval_vol logger = logging.getLogger(__name__) # Necessary to avoid warnings from UMAP when using newer versions of numpy/scipy warnings.filterwarnings( "ignore", category=FutureWarning, message=".*force_all_finite.*ensure_all_finite.*", ) def parse_loss(f: str) -> np.ndarray: """Parse loss from run.log""" lines = open(f).readlines() lines = [x for x in lines if "====" in x] regex = "total\sloss\s=\s(\d.\d+)" # type: ignore # noqa: W605 matches = [re.search(regex, x) for x in lines] loss = [] for m in matches: # assert m is not None if m: loss.append(m.group(1)) return np.asarray(loss).astype(np.float32) # Dimensionality reduction def run_pca(z: np.ndarray) -> Tuple[np.ndarray, PCA]: pca = PCA(z.shape[1]) pca.fit(z) logger.info("Explained variance ratio:") logger.info(pca.explained_variance_ratio_) pc = pca.transform(z) return pc, pca def get_pc_traj( pca: PCA, zdim: int, numpoints: int, dim: int, start: Optional[float], end: Optional[float], percentiles: Optional[np.ndarray] = None, ) -> npt.NDArray[np.float32]: """ Create trajectory along specified principal component Inputs: pca: sklearn PCA object from run_pca zdim (int) numpoints (int): number of points between @start and @end dim (int): PC dimension for the trajectory (1-based index) start (float): Value of PC{dim} to start trajectory end (float): Value of PC{dim} to stop trajectory percentiles (np.array or None): Define percentile array instead of np.linspace(start,stop,numpoints) Returns: np.array (numpoints x zdim) of z values along PC """ if percentiles is not None: assert len(percentiles) == numpoints traj_pca = np.zeros((numpoints, zdim)) if percentiles is not None: traj_pca[:, dim - 1] = percentiles else: assert start is not None assert end is not None traj_pca[:, dim - 1] = np.linspace(start, end, numpoints) ztraj_pca = pca.inverse_transform(traj_pca) return ztraj_pca def run_tsne( z: np.ndarray, n_components: int = 2, perplexity: float = 1000 ) -> np.ndarray: if len(z) > 10000: logger.warning( "WARNING: {} datapoints > {}. This may take awhile.".format(len(z), 10000) ) z_embedded = TSNE(n_components=n_components, perplexity=perplexity).fit_transform(z) return z_embedded def run_umap(z: np.ndarray, **kwargs) -> np.ndarray: import umap # CAN GET STUCK IN INFINITE IMPORT LOOP reducer = umap.UMAP(**kwargs) z_embedded = reducer.fit_transform(z) return z_embedded # Clustering def cluster_kmeans( z: np.ndarray, K: int, on_data: bool = True, reorder: bool = True, ) -> Tuple[np.ndarray, np.ndarray]: """ Cluster z by K means clustering Returns cluster labels, cluster centers If reorder=True, reorders clusters according to agglomerative clustering of cluster centers """ kmeans = KMeans(n_clusters=K, random_state=0, max_iter=10) kmeans_groups = kmeans.fit_predict(z) centers = kmeans.cluster_centers_ centers_ind = None if on_data: centers, centers_ind = get_nearest_point(z, centers) if reorder: g = sns.clustermap(centers) reordered = g.dendrogram_row.reordered_ind centers = centers[reordered] if centers_ind is not None: centers_ind = centers_ind[reordered] tmp = {k: i for i, k in enumerate(reordered)} kmeans_groups = np.array([tmp[k] for k in kmeans_groups]) return kmeans_groups, centers def cluster_gmm( z, K: int, on_data: bool = True, random_state: Union[int, np.random.RandomState, None] = None, **kwargs, ) -> Tuple[np.ndarray, np.ndarray]: """ Cluster z by a K-component full covariance Gaussian mixture model Inputs: z (Ndata x zdim np.array): Latent encodings K (int): Number of clusters on_data (bool): Compute cluster center as nearest point on the data manifold random_state (int or None): Random seed used for GMM clustering **kwargs: Additional keyword arguments passed to sklearn.mixture.GaussianMixture Returns: np.array (Ndata,) of cluster labels np.array (K x zdim) of cluster centers """ clf = GaussianMixture( n_components=K, covariance_type="full", random_state=random_state, **kwargs ) labels = clf.fit_predict(z) centers = clf.means_ if on_data: centers, centers_ind = get_nearest_point(z, centers) return labels, centers def get_nearest_point( data: np.ndarray, query: np.ndarray ) -> Tuple[npt.NDArray[np.float32], np.ndarray]: """ Find closest point in @data to @query Return datapoint, index """ ind = cdist(query, data).argmin(axis=1) return data[ind], ind # HELPER FUNCTIONS FOR INDEX ARRAY MANIPULATION def convert_original_indices( ind: np.ndarray, N_orig: int, orig_ind: np.ndarray ) -> np.ndarray: """ Convert index array into indices into the original particle stack """ # todo -- finish docstring return np.arange(N_orig)[orig_ind][ind] def combine_ind( N: int, sel1: np.ndarray, sel2: np.ndarray, kind: str = "intersection" ) -> Tuple[np.ndarray, np.ndarray]: # todo -- docstring if kind == "intersection": ind_selected = set(sel1) & set(sel2) elif kind == "union": ind_selected = set(sel1) | set(sel2) else: raise RuntimeError( f"Mode {kind} not recognized. Choose either 'intersection' or 'union'" ) ind_selected_not = np.array(sorted(set(np.arange(N)) - ind_selected)) ind_selected = np.array(sorted(ind_selected)) return ind_selected, ind_selected_not def get_ind_for_cluster( labels: np.ndarray, selected_clusters: np.ndarray ) -> np.ndarray: """Return index array of the selected clusters Inputs: labels: np.array of cluster labels for each particle selected_clusters: list of cluster labels to select Return: ind_selected: np.array of particle indices with the desired cluster labels Example usage: ind_keep = get_ind_for_cluster(kmeans_labels, [0,4,6,14]) """ ind_selected = np.array( [i for i, label in enumerate(labels) if label in selected_clusters] ) return ind_selected # PLOTTING def _get_chimerax_colors(K: int) -> List: colors = [ "#b2b2b2", "#ffffb2", "#b2ffff", "#b2b2ff", "#ffb2ff", "#ffb2b2", "#b2ffb2", "#e5bf99", "#99bfe5", "#cccc99", ] colors = [colors[i % len(colors)] for i in range(K)] return colors def _get_colors(K: int, cmap: Optional[str] = None) -> List: if cmap is not None: cm = plt.get_cmap(cmap) colors = [cm(i / float(K)) for i in range(K)] else: colors = ["C{}".format(i) for i in range(10)] colors = [colors[i % len(colors)] for i in range(K)] return colors def scatter_annotate( x: np.ndarray, y: np.ndarray, centers: Optional[np.ndarray] = None, centers_ind: Optional[np.ndarray] = None, annotate: bool = True, labels: Optional[np.ndarray] = None, alpha: Union[float, np.ndarray, None] = 0.1, s: Union[float, np.ndarray, None] = 1, colors: Union[list, str, None] = None, ) -> Tuple[Figure, Axes]: fig, ax = plt.subplots(figsize=(4, 4)) plt.scatter(x, y, alpha=alpha, s=s, rasterized=True) # plot cluster centers if centers_ind is not None: assert centers is None centers = np.array([[x[i], y[i]] for i in centers_ind]) if centers is not None: if colors is None: colors = "k" plt.scatter(centers[:, 0], centers[:, 1], c=colors, edgecolor="black") if annotate: assert centers is not None if labels is None: labels = np.arange(len(centers)) + 1 assert labels is not None for i, lbl in enumerate(labels): ax.annotate(str(lbl), centers[i, 0:2] + np.array([0.1, 0.1])) return fig, ax def scatter_annotate_hex( x: np.ndarray, y: np.ndarray, centers: Optional[np.ndarray] = None, centers_ind: Optional[np.ndarray] = None, annotate: bool = True, labels: Optional[np.ndarray] = None, colors: Union[list, str, None] = None, ) -> sns.JointGrid: g = sns.jointplot(x=x, y=y, kind="hex", height=4) # plot cluster centers if centers_ind is not None: assert centers is None centers = np.array([[x[i], y[i]] for i in centers_ind]) if centers is not None: if colors is None: colors = "k" g.ax_joint.scatter(centers[:, 0], centers[:, 1], c=colors, edgecolor="black") if annotate: assert centers is not None if labels is None: labels = np.arange(len(centers)) + 1 assert labels is not None for i, lbl in enumerate(labels): g.ax_joint.annotate( str(lbl), centers[i, 0:2] + np.array([0.1, 0.1]), color="black", bbox=dict(boxstyle="square,pad=.1", ec="None", fc="1", alpha=0.5), ) return g def scatter_color( x: np.ndarray, y: np.ndarray, c: np.ndarray, cmap: str = "viridis", s=1, alpha: float = 0.1, label: Optional[str] = None, figsize: Optional[Tuple[float, float]] = None, ) -> Tuple[Figure, Axes]: fig, ax = plt.subplots(figsize=figsize) assert len(x) == len(y) == len(c) sc = plt.scatter(x, y, s=s, alpha=alpha, rasterized=True, cmap=cmap, c=c) cbar = plt.colorbar(sc) cbar.set_alpha(1) if hasattr(cbar, "draw_all"): cbar.draw_all() else: cbar._draw_all() if label: cbar.set_label(label) return fig, ax def plot_by_cluster( x, y, K, labels, centers=None, centers_ind=None, annotate=False, s=2, alpha=0.1, colors=None, cmap=None, figsize=None, ): fig, ax = plt.subplots(figsize=figsize) if type(K) is int: K = list(range(1, K + 1)) if colors is None: colors = _get_colors(len(K), cmap) # scatter by cluster for i in K: ii = labels == i x_sub = x[ii] y_sub = y[ii] plt.scatter( x_sub, y_sub, s=s, alpha=alpha, label="cluster {}".format(i), color=colors[i - 1], rasterized=True, ) # plot cluster centers if centers_ind is not None: assert centers is None centers = np.array([[x[i], y[i]] for i in centers_ind]) if centers is not None: plt.scatter(centers[:, 0], centers[:, 1], c="k") if annotate: assert centers is not None for ii, i in enumerate(K): ax.annotate(str(i), centers[ii, 0:2]) return fig, ax def plot_by_cluster_subplot( x, y, K, labels, s=2, alpha=0.1, colors=None, cmap=None, figsize=None ): if type(K) is int: K = list(range(1, K + 1)) ncol = int(np.ceil(len(K) ** 0.5)) nrow = int(np.ceil(len(K) / ncol)) fig, ax = plt.subplots(ncol, nrow, sharex=True, sharey=True, figsize=(10, 10)) if colors is None: colors = _get_colors(len(K), cmap) for i, ax in zip(K, ax.ravel()): ii = labels == i x_sub = x[ii] y_sub = y[ii] ax.scatter(x_sub, y_sub, s=s, alpha=alpha, rasterized=True, color=colors[i - 1]) ax.set_title(i) return fig, ax def plot_euler(theta, phi, psi, plot_psi=True): sns.jointplot( x=theta, y=phi, kind="hex", xlim=(-180, 180), ylim=(0, 180) ).set_axis_labels("theta", "phi") if plot_psi: plt.figure() plt.hist(psi) plt.xlabel("psi") def ipy_plot_interactive_annotate(df, ind, opacity=0.3): """Interactive plotly widget for a cryoDRGN pandas dataframe with annotated points""" import plotly.graph_objs as go from ipywidgets import interactive if "labels" in df.columns: text = [ f"Class {k}: index {i}" for i, k in zip(df.index, df.labels) ] # hovertext else: text = [f"index {i}" for i in df.index] # hovertext xaxis, yaxis = df.columns[0], df.columns[1] scatter = go.Scattergl( x=df[xaxis], y=df[yaxis], mode="markers", text=text, marker=dict( size=2, opacity=opacity, ), ) sub = df.loc[ind] text = [f"{k}){i}" for i, k in zip(sub.index, sub.labels)] scatter2 = go.Scatter( x=sub[xaxis], y=sub[yaxis], mode="markers+text", text=text, textposition="top center", textfont=dict(size=9, color="black"), marker=dict(size=5, color="black"), ) f = go.FigureWidget([scatter, scatter2]) f.update_layout(xaxis_title=xaxis, yaxis_title=yaxis) def update_axes(xaxis, yaxis, color_by, colorscale): scatter = f.data[0] scatter.x = df[xaxis] scatter.y = df[yaxis] scatter.marker.colorscale = colorscale if colorscale is None: scatter.marker.color = None else: scatter.marker.color = df[color_by] if color_by != "index" else df.index scatter2 = f.data[1] scatter2.x = sub[xaxis] scatter2.y = sub[yaxis] with f.batch_update(): # what is this for?? f.layout.xaxis.title = xaxis f.layout.yaxis.title = yaxis widget = interactive( update_axes, yaxis=df.select_dtypes("number").columns, xaxis=df.select_dtypes("number").columns, color_by=df.columns, colorscale=[None, "hsv", "plotly3", "deep", "portland", "picnic", "armyrose"], ) return widget, f def ipy_plot_interactive(df, opacity=0.3): """Interactive plotly widget for a cryoDRGN pandas dataframe""" import plotly.graph_objs as go from ipywidgets import interactive if "labels" in df.columns: text = [ f"Class {k}: index {i}" for i, k in zip(df.index, df.labels) ] # hovertext else: text = [f"index {i}" for i in df.index] # hovertext xaxis, yaxis = df.columns[0], df.columns[1] plt_size = max(1.7, 53 / df.shape[0] ** 0.31) plt_mrk = dict( size=plt_size, opacity=opacity, color=np.arange(len(df)), colorscale="hsv" ) f = go.FigureWidget( [ go.Scattergl( x=df[xaxis], y=df[yaxis], mode="markers", text=text, marker=plt_mrk ) ] ) scatter = f.data[0] f.update_layout(xaxis_title=xaxis, yaxis_title=yaxis) f.layout.dragmode = "lasso" def update_axes(xaxis, yaxis, color_by, colorscale): scatter = f.data[0] scatter.x = df[xaxis] scatter.y = df[yaxis] scatter.marker.colorscale = colorscale if colorscale is None: scatter.marker.color = None else: scatter.marker.color = df[color_by] if color_by != "index" else df.index with f.batch_update(): # what is this for?? f.layout.xaxis.title = xaxis f.layout.yaxis.title = yaxis widget = interactive( update_axes, yaxis=df.select_dtypes("number").columns, xaxis=df.select_dtypes("number").columns, color_by=df.columns, colorscale=[None, "hsv", "plotly3", "deep", "portland", "picnic", "armyrose"], ) t = go.FigureWidget( [ go.Table( header=dict(values=["index"]), cells=dict(values=[df.index]), ) ] ) def selection_fn(trace, points, selector): t.data[0].cells.values = [df.loc[points.point_inds].index] scatter.on_selection(selection_fn) return widget, f, t def plot_projections(imgs, labels=None, max_imgs=25): if len(imgs) > max_imgs: imgs = imgs[:max_imgs] N = len(imgs) nrows = int(np.floor(N**0.5)) ncols = int(np.ceil(N**0.5)) fig, axes = plt.subplots( nrows=nrows, ncols=ncols, figsize=(1.5 * ncols, 1.5 * nrows) ) if not isinstance(axes, np.ndarray): axes = np.array([[axes]]) if labels is None: labels = [None for _ in axes.ravel()] for img, ax, lbl in zip(imgs, axes.ravel(), labels): ax.imshow(img, cmap="Greys_r") if lbl is not None: ax.set_title(lbl) ax.axis("off") plt.tight_layout() return fig, axes def gen_volumes( weights, config, zfile, outdir, device=None, Apix=None, flip=False, downsample=None, invert=None, low_pass=None, crop=None, vol_start_index=1, ): """Call cryodrgn eval_vol to generate volumes at specified z values Input: weights (str): Path to model weights .pkl config (str): Path to config.yaml zfile (str): Path to .txt file of z values outdir (str): Path to output directory for volumes, device (int or None): Specify cuda device Apix (float or None): Apix of output volume flip (bool): Flag to flip chirality of output volumes downsample (int or None): Generate volumes at this box size invert (bool): Invert contrast of output volumes low_pass (float or None): Low-pass filter resolution in Angstroms crop (int or None): Crop volume to this box size after downsampling or low-pass filtering vol_start_index (int): Start index for generated volumes """ args = [weights, "--config", config, "--zfile", zfile, "-o", outdir] if Apix is not None: args += ["--Apix", f"{Apix}"] if flip: args += ["--flip"] if downsample is not None: args += ["-d", f"{downsample}"] if invert: args += ["--invert"] if low_pass is not None: args += ["--low-pass", f"{low_pass}"] if crop is not None: args += ["--crop", f"{crop}"] if device is not None: args += ["--device", f"{device}"] if vol_start_index is not None: args += ["--vol-start-index", f"{vol_start_index}"] parser = argparse.ArgumentParser() eval_vol.add_args(parser) return eval_vol.main(parser.parse_args(args)) def load_dataframe( z=None, pc=None, euler=None, trans=None, labels=None, tsne=None, umap=None, **kwargs ): """Load results into a pandas dataframe for downstream analysis""" data = {} if umap is not None: data["UMAP1"] = umap[:, 0] data["UMAP2"] = umap[:, 1] if tsne is not None: data["TSNE1"] = tsne[:, 0] data["TSNE2"] = tsne[:, 1] if pc is not None: zD = pc.shape[1] for i in range(zD): data[f"PC{i+1}"] = pc[:, i] if labels is not None: data["labels"] = labels if euler is not None: data["theta"] = euler[:, 0] data["phi"] = euler[:, 1] data["psi"] = euler[:, 2] if trans is not None: data["tx"] = trans[:, 0] data["ty"] = trans[:, 1] if z is not None: zD = z.shape[1] for i in range(zD): data[f"z{i}"] = z[:, i] for kk, vv in kwargs.items(): data[kk] = vv df = pd.DataFrame(data=data) df["index"] = df.index return df ================================================ FILE: cryodrgn/analysis_drgnai.py ================================================ """Visualizing latent space and generating volumes for trained models.""" import os import shutil import logging from types import SimpleNamespace import matplotlib import matplotlib.pyplot as plt import numpy as np import seaborn as sns import torch import nbformat from cryodrgn import analysis, utils from cryodrgn import _ROOT as CRYODRGN_ROOT from cryodrgn import models_ai as models from cryodrgn.mrcfile import write_mrc from cryodrgn.lattice import Lattice matplotlib.use("Agg") class VolumeGenerator: """Helper class to call analysis.gen_volumes""" def __init__( self, hypervolume, lattice, zdim, invert, radius_mask, data_norm=(0, 1), vol_start_index=1, apix=1.0, ): self.hypervolume = hypervolume self.lattice = lattice self.zdim = zdim self.invert = invert self.radius_mask = radius_mask self.data_norm = data_norm self.vol_start_index = vol_start_index self.apix = apix def gen_volumes(self, outdir, z_values, suffix=None): """ z_values: [nz, zdim] """ if not os.path.exists(outdir): os.makedirs(outdir) zfile = f"{outdir}/z_values.txt" np.savetxt(zfile, z_values) for i, z in enumerate(z_values): if suffix is None: out_mrc = "{}/{}{:03d}.mrc".format( outdir, "vol_", i + self.vol_start_index ) else: out_mrc = "{}/{}{:03d}.mrc".format(outdir, "vol_", suffix) vol = models.eval_volume_method( self.hypervolume, self.lattice, self.zdim, self.data_norm, zval=z, radius=self.radius_mask, ) if self.invert: vol *= -1 write_mrc(out_mrc, vol.cpu().numpy().astype(np.float32), Apix=self.apix) class ModelAnalyzer: """An engine for analyzing the output of a reconstruction model. Attributes ---------- configs (AnalysisConfigurations): Values of all parameters that can be set by the user. train_configs (TrainingConfigurations): Parameters that were used when the model was trained. epoch (int): Which epoch will be analyzed. skip_umap (bool): UMAP clustering is relatively computationally intense so sometimes we choose not to do it n_per_pc (int): How many samples of the latent reconstruction space will be taken along each principal component axis. """ @classmethod def get_last_cached_epoch(cls, traindir: str) -> int: chkpnt_files = [fl for fl in os.listdir(traindir) if fl[:8] == "weights."] epoch = ( -2 if not chkpnt_files else max( int(fl.split(".")[1]) for fl in os.listdir(traindir) if fl[:8] == "weights." ) ) return epoch def __init__( self, traindir: str, config_vals: dict, train_config_vals: dict ) -> None: self.logger = logging.getLogger(__name__) self.configs = SimpleNamespace(**config_vals) self.train_configs = SimpleNamespace(**train_config_vals["training"]) self.traindir = traindir # Find how input data was normalized for training self.out_cfgs = {k: v for k, v in train_config_vals.items() if k != "training"} if "data_norm_mean" not in self.out_cfgs: self.out_cfgs["data_norm_mean"] = 0.0 if "data_norm_std" not in self.out_cfgs: self.out_cfgs["data_norm_std"] = 1.0 # Use last completed epoch if no epoch given specified by the user if self.configs.epoch == -1: self.epoch = self.get_last_cached_epoch(traindir) else: self.epoch = self.configs.epoch if self.epoch == -2: raise ValueError( f"Cannot perform any analyses for output directory `{self.traindir}` " f"which does not contain any saved drngai training checkpoints!" ) self.use_cuda = torch.cuda.is_available() self.device = torch.device("cuda:0" if self.use_cuda else "cpu") self.logger.info(f"Use cuda {self.use_cuda}") # Load reconstruction model from the saved checkpoint file checkpoint_path = os.path.join(self.traindir, f"weights.{self.epoch}.pkl") self.logger.info(f"Loading model from {checkpoint_path}") checkpoint = torch.load(checkpoint_path, weights_only=False) hypervolume_params = checkpoint["hypervolume_params"] hypervolume = models.HyperVolume(**hypervolume_params) hypervolume.load_state_dict(checkpoint["hypervolume_state_dict"]) hypervolume.eval() hypervolume.to(self.device) lattice = Lattice( checkpoint["hypervolume_params"]["resolution"], extent=0.5, device=self.device, ) self.zdim = checkpoint["hypervolume_params"]["z_dim"] radius_mask = ( checkpoint["output_mask_radius"] if "output_mask_radius" in checkpoint else None ) self.vg = VolumeGenerator( hypervolume, lattice, self.zdim, self.configs.invert, radius_mask, data_norm=(self.out_cfgs["data_norm_mean"], self.out_cfgs["data_norm_std"]), apix=self.configs.apix, ) # Load the conformations if the using a heterogeneous reconstruction model if self.train_configs.zdim > 0: self.z = utils.load_pkl(os.path.join(self.traindir, f"z.{self.epoch}.pkl")) self.n_samples = self.z.shape[0] else: self.z = None self.n_samples = None # Create an output directory for these analyses self.outdir = os.path.join(self.traindir, f"analyze.{self.epoch}") os.makedirs(self.outdir, exist_ok=True) @staticmethod def linear_interpolation(z_0, z_1, n, exclude_last=False): delta = 0 if not exclude_last else 1.0 / n t = np.linspace(0, 1 - delta, n)[..., None] return z_0[None] * (1.0 - t) + z_1[None] * t def analyze(self): if self.zdim == 0: self.logger.info("No analyses available for homogeneous reconstruction!") return if self.zdim == 1: self.analyze_z1() else: self.analyze_zN() for ipynb in ["cryoDRGN_figures", "cryoDRGN_filtering"]: out_ipynb = os.path.join(self.outdir, f"{ipynb}.ipynb") template_dir = os.path.join(CRYODRGN_ROOT, "templates") if not os.path.exists(out_ipynb): self.logger.info(f"Creating demo Jupyter notebook {out_ipynb}...") ipynb = os.path.join(template_dir, f"{ipynb}_template.ipynb") shutil.copyfile(ipynb, out_ipynb) else: self.logger.info(f"{out_ipynb} already exists. Skipping") # Edit the notebook with the epoch to analyze with open(out_ipynb, "r") as f: filter_ntbook = nbformat.read(f, as_version=nbformat.NO_CONVERT) for cell in filter_ntbook["cells"]: cell["source"] = cell["source"].replace( "WORKDIR = None", f"WORKDIR = '{self.outdir}'" ) cell["source"] = cell["source"].replace( "EPOCH = None", f"EPOCH = {self.epoch}" ) cell["source"] = cell["source"].replace( "KMEANS = None", f"KMEANS = {self.configs.ksample}" ) with open(out_ipynb, "w") as f: nbformat.write(filter_ntbook, f) self.logger.info("Done") def analyze_z1(self) -> None: """Plotting and volume generation for 1D z""" assert self.z.shape[1] == 1 z = self.z.reshape(-1) n = len(z) plt.figure(1) plt.scatter(np.arange(n), z, alpha=0.1, s=2) plt.xlabel("particle") plt.ylabel("z") plt.savefig(os.path.join(self.outdir, "z.png")) plt.close() plt.figure(2) sns.distplot(z) plt.xlabel("z") plt.savefig(os.path.join(self.outdir, "z_hist.png")) plt.close() ztraj = np.percentile(z, np.linspace(5, 95, 10)) self.vg.gen_volumes(self.outdir, ztraj) kmeans_labels, centers = analysis.cluster_kmeans( z[..., None], self.configs.ksample, reorder=False ) centers, centers_ind = analysis.get_nearest_point(z[:, None], centers) volpath = os.path.join(self.outdir, f"kmeans{self.configs.ksample}") self.vg.gen_volumes(volpath, centers) def analyze_zN(self) -> None: zdim = self.z.shape[1] # Principal component analysis self.logger.info("Performing principal component analysis...") pc, pca = analysis.run_pca(self.z) self.logger.info("Generating volumes...") for i in range(self.configs.pc): start, end = np.percentile(pc[:, i], (5, 95)) z_pc = analysis.get_pc_traj( pca, self.z.shape[1], self.configs.n_per_pc, i + 1, start, end ) volpath = os.path.join(self.outdir, f"pc{i + 1}") self.vg.gen_volumes(volpath, z_pc) # Kmeans clustering self.logger.info("K-means clustering...") k = min(self.configs.ksample, self.n_samples) if self.n_samples < self.configs.ksample: self.logger.warning(f"Changing ksample to # of samples: {self.n_samples}") kmeans_labels, centers = analysis.cluster_kmeans(self.z, k) centers, centers_ind = analysis.get_nearest_point(self.z, centers) kmean_path = os.path.join(self.outdir, f"kmeans{k}") os.makedirs(kmean_path, exist_ok=True) utils.save_pkl(kmeans_labels, os.path.join(kmean_path, "labels.pkl")) np.savetxt(os.path.join(kmean_path, "centers.txt"), centers) np.savetxt(os.path.join(kmean_path, "centers_ind.txt"), centers_ind, fmt="%d") self.logger.info("Generating volumes...") self.vg.gen_volumes(kmean_path, centers) # UMAP -- slow step umap_emb = None if zdim > 2 and not self.configs.skip_umap: self.logger.info("Running UMAP...") if self.n_samples and self.n_samples < 15: n_neighbours = self.n_samples - 1 else: n_neighbours = 15 umap_emb = analysis.run_umap(self.z, n_neighbors=n_neighbours) utils.save_pkl(umap_emb, os.path.join(self.outdir, "umap.pkl")) # Make some plots self.logger.info("Generating plots...") def plt_pc_labels(pc1=0, pc2=1): plt.xlabel(f"PC{pc1 + 1} " f"({pca.explained_variance_ratio_[pc1]:.2f})") plt.ylabel(f"PC{pc2 + 1} " f"({pca.explained_variance_ratio_[pc2]:.2f})") def plt_pc_labels_jointplot(g, pc1=0, pc2=1): g.ax_joint.set_xlabel( f"PC{pc1 + 1} ({pca.explained_variance_ratio_[pc1]:.2f})" ) g.ax_joint.set_ylabel( f"PC{pc2 + 1} ({pca.explained_variance_ratio_[pc2]:.2f})" ) def plt_umap_labels(): plt.xticks([]) plt.yticks([]) plt.xlabel("UMAP1") plt.ylabel("UMAP2") def plt_umap_labels_jointplot(g): g.ax_joint.set_xlabel("UMAP1") g.ax_joint.set_ylabel("UMAP2") # PCA -- Style 1 -- Scatter plt.figure(figsize=(4, 4)) plt.scatter(pc[:, 0], pc[:, 1], alpha=0.1, s=1, rasterized=True) plt_pc_labels() plt.tight_layout() plt.savefig(os.path.join(self.outdir, "z_pca.png")) plt.close() # PCA -- Style 2 -- Scatter, with marginals g = sns.jointplot( x=pc[:, 0], y=pc[:, 1], alpha=0.1, s=1, rasterized=True, height=4 ) plt_pc_labels_jointplot(g) plt.tight_layout() plt.savefig(os.path.join(self.outdir, "z_pca_marginals.png")) plt.close() # PCA -- Style 3 -- Hexbin g = sns.jointplot(x=pc[:, 0], y=pc[:, 1], height=4, kind="hex") plt_pc_labels_jointplot(g) plt.tight_layout() plt.savefig(os.path.join(self.outdir, "z_pca_hexbin.png")) plt.close() if umap_emb is not None: # Style 1 -- Scatter plt.figure(figsize=(4, 4)) plt.scatter(umap_emb[:, 0], umap_emb[:, 1], alpha=0.1, s=1, rasterized=True) plt_umap_labels() plt.tight_layout() plt.savefig(os.path.join(self.outdir, "umap.png")) plt.close() # Style 2 -- Scatter with marginal distributions g = sns.jointplot( x=umap_emb[:, 0], y=umap_emb[:, 1], alpha=0.1, s=1, rasterized=True, height=4, ) plt_umap_labels_jointplot(g) plt.tight_layout() plt.savefig(os.path.join(self.outdir, "umap_marginals.png")) plt.close() # Style 3 -- Hexbin / heatmap g = sns.jointplot(x=umap_emb[:, 0], y=umap_emb[:, 1], kind="hex", height=4) plt_umap_labels_jointplot(g) plt.tight_layout() plt.savefig(os.path.join(self.outdir, "umap_hexbin.png")) plt.close() # Plot kmeans sample points colors = analysis._get_chimerax_colors(k) analysis.scatter_annotate( pc[:, 0], pc[:, 1], centers_ind=centers_ind, annotate=True, colors=colors, ) plt_pc_labels() plt.tight_layout() plt.savefig(os.path.join(kmean_path, "z_pca.png")) plt.close() g = analysis.scatter_annotate_hex( pc[:, 0], pc[:, 1], centers_ind=centers_ind, annotate=True, colors=colors, ) plt_pc_labels_jointplot(g) plt.tight_layout() plt.savefig(os.path.join(kmean_path, "z_pca_hex.png")) plt.close() if umap_emb is not None: analysis.scatter_annotate( umap_emb[:, 0], umap_emb[:, 1], centers_ind=centers_ind, annotate=True, colors=colors, ) plt_umap_labels() plt.tight_layout() plt.savefig(os.path.join(kmean_path, "umap.png")) plt.close() g = analysis.scatter_annotate_hex( umap_emb[:, 0], umap_emb[:, 1], centers_ind=centers_ind, annotate=True, colors=colors, ) plt_umap_labels_jointplot(g) plt.tight_layout() plt.savefig(os.path.join(kmean_path, "umap_hex.png")) plt.close() # Plot PC trajectories for i in range(self.configs.pc): start, end = np.percentile(pc[:, i], (5, 95)) pc_path = os.path.join(self.outdir, f"pc{i + 1}") z_pc = analysis.get_pc_traj(pca, self.z.shape[1], 10, i + 1, start, end) if umap_emb is not None: # UMAP, colored by PCX analysis.scatter_color( umap_emb[:, 0], umap_emb[:, 1], pc[:, i], label=f"PC{i + 1}", ) plt_umap_labels() plt.tight_layout() plt.savefig(os.path.join(pc_path, "umap.png")) plt.close() # UMAP, with PC traversal z_pc_on_data, pc_ind = analysis.get_nearest_point(self.z, z_pc) dists = ((z_pc_on_data - z_pc) ** 2).sum(axis=1) ** 0.5 if np.any(dists > 2): self.logger.warning( f"Warning: PC{i + 1} point locations " "in UMAP plot may be inaccurate" ) plt.figure(figsize=(4, 4)) plt.scatter( umap_emb[:, 0], umap_emb[:, 1], alpha=0.05, s=1, rasterized=True ) plt.scatter( umap_emb[pc_ind, 0], umap_emb[pc_ind, 1], c="cornflowerblue", edgecolor="black", ) plt_umap_labels() plt.tight_layout() plt.savefig(os.path.join(pc_path, "umap_traversal.png")) plt.close() # UMAP, with PC traversal, connected plt.figure(figsize=(4, 4)) plt.scatter( umap_emb[:, 0], umap_emb[:, 1], alpha=0.05, s=1, rasterized=True ) plt.plot(umap_emb[pc_ind, 0], umap_emb[pc_ind, 1], "--", c="k") plt.scatter( umap_emb[pc_ind, 0], umap_emb[pc_ind, 1], c="cornflowerblue", edgecolor="black", ) plt_umap_labels() plt.tight_layout() plt.savefig(os.path.join(pc_path, "umap_traversal_connected.png")) plt.close() # 10 points, from 5th to 95th percentile of PC1 values t = np.linspace(start, end, 10, endpoint=True) plt.figure(figsize=(4, 4)) if i > 0 and i == self.configs.pc - 1: plt.scatter(pc[:, i - 1], pc[:, i], alpha=0.1, s=1, rasterized=True) plt.scatter(np.zeros(10), t, c="cornflowerblue", edgecolor="white") plt_pc_labels(i - 1, i) else: plt.scatter(pc[:, i], pc[:, i + 1], alpha=0.1, s=1, rasterized=True) plt.scatter(t, np.zeros(10), c="cornflowerblue", edgecolor="white") plt_pc_labels(i, i + 1) plt.tight_layout() plt.savefig(os.path.join(pc_path, "pca_traversal.png")) plt.close() if i > 0 and i == self.configs.pc - 1: g = sns.jointplot( x=pc[:, i - 1], y=pc[:, i], alpha=0.1, s=1, rasterized=True, height=4, ) g.ax_joint.scatter( np.zeros(10), t, c="cornflowerblue", edgecolor="white" ) plt_pc_labels_jointplot(g, i - 1, i) else: g = sns.jointplot( x=pc[:, i], y=pc[:, i + 1], alpha=0.1, s=1, rasterized=True, height=4, ) g.ax_joint.scatter( t, np.zeros(10), c="cornflowerblue", edgecolor="white" ) plt_pc_labels_jointplot(g) plt.tight_layout() plt.savefig(os.path.join(pc_path, "pca_traversal_hex.png")) plt.close() ================================================ FILE: cryodrgn/beta_schedule.py ================================================ import numpy as np def get_beta_schedule(schedule): if isinstance(schedule, float): return ConstantSchedule(schedule) elif schedule == "a": return LinearSchedule(0.001, 15, 0, 1000000) elif schedule == "b": return LinearSchedule(5, 15, 200000, 800000) elif schedule == "c": return LinearSchedule(5, 18, 200000, 800000) elif schedule == "d": return LinearSchedule(5, 18, 1000000, 5000000) else: raise RuntimeError("Wrong beta schedule. Schedule={}".format(schedule)) class ConstantSchedule: def __init__(self, value): self.value = value def __call__(self, x): return self.value class LinearSchedule: def __init__(self, start_y, end_y, start_x, end_x): self.min_y = min(start_y, end_y) self.max_y = max(start_y, end_y) self.start_x = start_x self.start_y = start_y self.coef = (end_y - start_y) / (end_x - start_x) def __call__(self, x): return np.clip( (x - self.start_x) * self.coef + self.start_y, self.min_y, self.max_y ).item(0) ================================================ FILE: cryodrgn/command_line.py ================================================ """Creating the commands installed with cryoDRGN using the package's modules. Here we add modules under the `cryodrgn.commands` and `cryodrgn.commands_utils` folders to the namespace of commands that are installed as part of the cryoDRGN package. Each module in the former folder thus corresponds to a `cryodrgn ` command, while those in the latter folder correspond to a `cryodrgn_utils ` command. See the `[project.scripts]` entry in the `pyproject.toml` file for how this module is used to create the commands during installation. We list the modules to use explicitly for each folder in case the namespace is inadvertantly polluted, and also since automated scanning for command modules is computationally non-trivial. """ import argparse import os from importlib import import_module import re import cryodrgn def _get_commands(cmd_dir: str, cmds: list[str], doc_str: str = "") -> None: """Start up a command line interface using given modules as subcommands. Arguments --------- cmd_dir: path to folder containing cryoDRGN command modules cmds: list of commands in the above directory we want to use in the package doc_str: short documentation string describing this list of commands as a whole """ parser = argparse.ArgumentParser(description=doc_str) parser.add_argument( "--version", action="version", version="cryoDRGN " + cryodrgn.__version__ ) subparsers = parser.add_subparsers(title="Choose a command") subparsers.required = True dir_lbl = os.path.basename(cmd_dir) # look for Python modules that have the `add_args` method defined, which is what we # use to mark a module in these directories as added to the command namespace for cmd in cmds: module_name = ".".join(["cryodrgn", dir_lbl, cmd]) module = import_module(module_name) if not hasattr(module, "add_args"): raise RuntimeError( f"Module `{cmd}` under `{cmd_dir}` does not have the required " f"`add_args()` function defined; see other modules under the " f"same directory for examples!" ) # Parse the module-level documentation appearing at the top of the file parsed_doc = module.__doc__.split("\n") if module.__doc__ else list() descr_txt = parsed_doc[0] if parsed_doc else "" epilog_txt = "" if len(parsed_doc) <= 1 else "\n".join(parsed_doc[1:]) # We have to manually re-add the backslashes used to break up lines # for multi-line examples as these get parsed into spaces by .__doc__ # NOTE: This means command docstrings shouldn't otherwise have # consecutive spaces! epilog_txt = re.sub(" ([ ]+)", " \\\n\\1", epilog_txt) # the docstring header becomes the help message "description", while # the rest of the docstring becomes the "epilog" this_parser = subparsers.add_parser( cmd, description=descr_txt, epilog=epilog_txt, formatter_class=argparse.RawTextHelpFormatter, ) module.add_args(this_parser) this_parser.set_defaults(func=module.main) args = parser.parse_args() args.func(args) def main_commands() -> None: """Primary commands installed with cryoDRGN as `cryodrgn .""" _get_commands( cmd_dir=os.path.join(os.path.dirname(__file__), "commands"), cmds=[ "abinit", "abinit_het_old", "abinit_homo_old", "analyze", "analyze_landscape", "analyze_landscape_full", "backproject_voxel", "dashboard", "direct_traversal", "downsample", "eval_images", "eval_vol", "filter", "graph_traversal", "parse_ctf_csparc", "parse_ctf_star", "parse_pose_csparc", "parse_pose_star", "parse_star", "pc_traversal", "train_nn", "train_vae", "train_dec", ], doc_str="Commands installed with cryoDRGN", ) def util_commands() -> None: """Utility commands installed with cryoDRGN as `cryodrgn_utils .""" _get_commands( cmd_dir=os.path.join(os.path.dirname(__file__), "commands_utils"), cmds=[ "analyze_convergence", "add_psize", "clean", "concat_pkls", "filter_cs", "filter_mrcs", "filter_pkl", "filter_star", "flip_hand", "fsc", "gen_mask", "invert_contrast", "make_movies", "parse_relion", "phase_flip", "plot_classes", "plot_fsc", "select_clusters", "select_random", "translate_mrcs", "view_cs_header", "view_header", "view_mrcs", "write_cs", "write_star", ], doc_str="Utility commands installed with cryoDRGN", ) ================================================ FILE: cryodrgn/commands/README.md ================================================ # cryoDRGN commands # This folder contains the primary commands that are installed as part of the cryoDRGN package, as well as any associated auxiliary files. See `cryodrgn.command_line` for how the contents of this folder are parsed as part of creating the cryoDRGN command line interface upon installation of the package. See also the `cryodrgn/commands_utils/` folder for the utility commands that are the other part of the cryoDRGN command line interface. ================================================ FILE: cryodrgn/commands/__init__.py ================================================ ================================================ FILE: cryodrgn/commands/abinit.py ================================================ """Reconstructing volume(s) from picked cryoEM/ET particles using cryoDRGN-AI. Example usage ------------- # Run with fifty total training epochs, the first three of which are for pose search $ cryodrgn abinit particles.mrcs -o cryodrgn-outs/001_abinit --zdim 8 \ --ctf ctf.pkl -n 50 """ import os import sys import argparse import pickle import logging from datetime import datetime as dt import time from types import SimpleNamespace from typing_extensions import Any import contextlib import numpy as np import torch import torch.nn.functional as F from torch.utils.data import DataLoader from cryodrgn.mrcfile import write_mrc from cryodrgn.lattice import Lattice from cryodrgn import utils, dataset, ctf from cryodrgn.losses import kl_divergence_conf, l1_regularizer, l2_frequency_bias from cryodrgn.models_ai import DrgnAI, MyDataParallel from cryodrgn.masking import CircularMask, FrequencyMarchingMask from cryodrgn.analysis_drgnai import ModelAnalyzer from cryodrgn.config import save as save_config import warnings warnings.filterwarnings("ignore", category=FutureWarning) def add_args(parser: argparse.ArgumentParser) -> None: """The command-line arguments for use with the command `cryodrgn abinit`.""" parser.add_argument( "particles", type=os.path.abspath, help="Input particles (.mrcs, .star, .cs, or .txt)", ) parser.add_argument( "-o", "--outdir", type=os.path.abspath, required=True, help="Output directory to save model", ) parser.add_argument( "--load", type=str, help="Path to a checkpoint (weights..pkl) to load.", ) parser.add_argument( "--load-poses", type=str, help="Path to a pose file (pose..pkl) to load.", ) parser.add_argument( "--seed", type=int, default=np.random.randint(0, 100000), help="Fix the random seed used by numpy and PyTorch operations", ) parser.add_argument( "-v", "--verbose", action="store_true", help="Increase verbosity" ) parser.add_argument( "--ctf", type=os.path.abspath, help="Path to CTF parameters (.pkl). Must be the size of the full dataset.", ) parser.add_argument( "--datadir", type=os.path.abspath, help="When using a .star or .cs file with relative paths, " "path to the directory containing the .mrcs files.", ) # Dataset loading group = parser.add_argument_group("Dataset loading") group.add_argument( "--ind", type=os.path.abspath, help="Path to indices (.pkl) or number of images to keep (first images kept). " "Use full dataset if None.", ) group.add_argument( "--relion31", action="store_true", help="Flag for relion 3.1 data format.", ) group.add_argument( "--uninvert-data", dest="invert_data", action="store_false", help="Flag for not inverting input data (e.g. for EMPIAR-10076).", ) group.add_argument( "--lazy", action="store_true", help="Flag for lazy data loading.", ) group.add_argument( "--max-threads", type=int, default=16, help="Number of threads (default: %(default)s).", ) group = parser.add_argument_group("Logging") group.add_argument( "--log-interval", type=int, default=10000, help="Logging interval in N_IMGS (default: %(default)s)", ) group.add_argument( "--checkpoint", type=int, default=5, help="Checkpointing interval in N_EPOCHS (default: %(default)s)", ) group.add_argument( "--verbose-time", action="store_true", help="Print time taken for each training step", ) group = parser.add_argument_group("Training parameters") group.add_argument( "--num-epochs", "-n", type=int, default=30, help="Number of total epochs to train for (default: %(default)s)", ) group.add_argument( "--epochs-pose-search", type=int, default=None, help="Number of epochs to train for pose search (default: %(default)s)", ) group.add_argument( "--n-imgs-pose-search", type=int, default=None, help="Number of images to train for pose search (default: %(default)s)", ) group.add_argument( "--epochs-sgd", type=int, default=None, help="Number of epochs to train for SGD (default: %(default)s)", ) parser.add_argument( "--n-imgs-pretrain", type=int, default=10000, help="Number of images to use for pre-training (default: %(default)s).", ) group.add_argument( "--pose-only-phase", type=int, default=0, help="Number of epochs to train for pose only phase (default: %(default)s)", ) group.add_argument( "--no-shuffle", dest="shuffle", action="store_false", help="Disable shuffling of the dataset for training batches.", ) group.add_argument( "--num-workers", type=int, default=2, help="Number of subprocesses to use for data loading (default: %(default)s)", ) group.add_argument( "--shuffler-size", type=int, default=32768, help="Size of the shuffler when using accelerated data loading " "(default: %(default)s).", ) group.add_argument( "--multigpu", action="store_true", help="Activate multi-GPU mode if more than one GPU is available.", ) group.add_argument( "--no-amp", action="store_false", dest="amp", help="Disable automatic mixed precision (torch.amp).", ) group.add_argument( "--batch-size-hps", type=int, default=16, help="Training batch size used for hierarchical pose search " "(default: %(default)s)", ) group.add_argument( "--batch-size-known-poses", type=int, default=64, help="Training batch size used for pose refinement (default: %(default)s)", ) group.add_argument( "--batch-size-sgd", type=int, default=128, help="Training batch size used for stochastic gradient descent " "(default: %(default)s)", ) group = parser.add_argument_group("Optimizers") group.add_argument( "--lr", type=float, default=1e-4, help="Learning rate for the optimizer (default: %(default)s)", ) group.add_argument( "--lr-pose-table", type=float, default=1e-3, help="Learning rate for the pose table optimizer (default: %(default)s)", ) group.add_argument( "--lr-conf-table", type=float, default=1e-2, help="Learning rate for the conf table optimizer (default: %(default)s)", ) group.add_argument( "--lr-conf-encoder", type=float, default=1e-4, help="Learning rate for the conf encoder optimizer (default: %(default)s)", ) group.add_argument( "--wd", type=float, default=0.0, help="Weight decay for the optimizer (default: %(default)s)", ) group.add_argument( "--hypervolume-optimizer-type", choices=("adam",), default="adam", help="Optimizer type for the hypervolume (default: %(default)s).", ) group.add_argument( "--pose-table-optimizer-type", choices=("adam", "lbfgs"), default="adam", help="Optimizer for the pose table (default: %(default)s).", ) group.add_argument( "--conf-table-optimizer-type", choices=("adam", "lbfgs"), default="adam", help="Optimizer for the conformation table (default: %(default)s).", ) group.add_argument( "--conf-encoder-optimizer-type", choices=("adam",), default="adam", help="Optimizer for the conformation encoder (default: %(default)s).", ) group = parser.add_argument_group("Masking") group.add_argument( "--output-mask", choices=("circ", "frequency_marching"), default="circ", help="Type of output mask to use (default: %(default)s)", ) group.add_argument( "--add-one-frequency-every", type=int, default=100000, help="Frequency (in images) for adding new frequencies in the output mask " "during HPS (default: %(default)s).", ) group.add_argument( "--n-frequencies-per-epoch", type=int, default=10, help="Number of frequencies to add in the output mask at each epoch " "during SGD (default: %(default)s).", ) group.add_argument( "--max-freq", type=int, help="Highest frequency to use in the loss. Use all frequencies if not set.", ) group.add_argument( "--window-radius-gt-real", type=float, default=0.85, help="Radius of the circular mask applied on images in real space; " "maximum radius is 1 (default: %(default)s).", ) group = parser.add_argument_group("Losses") group.add_argument( "--beta-conf", type=float, default=0.0, help="Beta term penalizing KL divergence of conformation posterior; " "only used in variational mode (default: %(default)s).", ) group.add_argument( "--trans-l1-regularizer", type=float, default=0.0, help="Strength of the L1 regularizer applied on estimated " "translations (default: %(default)s).", ) group.add_argument( "--l2-smoothness-regularizer", type=float, default=0.0, help="Strength of the L2 smoothness regularization " "(penalization of strong gradients) (default: %(default)s).", ) group = parser.add_argument_group("Z / heterogeneity") group.add_argument( "--variational-het", action="store_true", help="Activate variational mode of conformation estimation.", ) group.add_argument( "--zdim", type=int, help="Dimension of conformation latent space; required.", required=True, ) group.add_argument( "--std-z-init", type=float, default=0.1, help="Standard deviation of initial conformations " "(i.i.d. centered Gaussian) (default: %(default)s).", ) group.add_argument( "--use-conf-encoder", action="store_true", help="Use an encoder to predict conformations.", ) group.add_argument( "--depth-cnn", type=int, default=5, help="Depth of the encoder (default: %(default)s).", ) group.add_argument( "--channels-cnn", type=int, default=32, help="Number of channels in the encoder (default: %(default)s).", ) group.add_argument( "--kernel-size-cnn", type=int, default=3, help="Size of the kernels in the encoder (default: %(default)s).", ) group.add_argument( "--resolution-encoder", type=int, help="Resolution of images given to the encoder. " "Images are not downsampled if not set.", ) group = parser.add_argument_group("Hypervolume") group.add_argument( "--explicit-volume", action="store_true", help="Use an explicit volume (voxel array).", ) group.add_argument( "--layers", type=int, default=3, help="Number of hidden layers in the hypervolume (default: %(default)s).", ) group.add_argument( "--dim", type=int, default=256, help="Dimension of hidden layers in the hypervolume (default: %(default)s).", ) group.add_argument( "--pe-type", choices=("gaussian",), default="gaussian", help="Type of positional encoding for Fourier coordinates " "(default: %(default)s).", ) group.add_argument( "--pe-dim", type=int, default=64, help="Number of frequencies used for " "positional encoding (default: %(default)s).", ) group.add_argument( "--feat-sigma", type=float, default=0.5, help="Standard deviation of encoding frequencies (default: %(default)s).", ) group.add_argument( "--hypervolume-domain", choices=("hartley",), default="hartley", help="Domain of the hypervolume (default: %(default)s).", ) group.add_argument( "--pe-type-conf", choices=(None, "geom"), default=None, help="Type of positional encoding for conformations (default: None).", ) group.add_argument( "--initial-conf", type=os.path.abspath, help="Path to initial conformations (.pkl). " "Conformations are randomly initialized if not set.", ) group = parser.add_argument_group("Pose search") group.add_argument( "--l-start", type=int, default=12, help="Number of frequencies to use during the first " "pose search step (default: %(default)s).", ) group.add_argument( "--l-end", type=int, default=32, help="Number of frequencies to use during the last pose search step " "(default: %(default)s).", ) group.add_argument( "--niter", type=int, default=4, help="Number of pose search iterations (default: %(default)s).", ) group.add_argument( "--t-extent", type=float, default=20.0, help="Extent of the translation search grid, in pixels (default: %(default)s).", ) group.add_argument( "--t-ngrid", type=int, default=7, help="Number of points per dimension in the translation search grid " "(default: %(default)s).", ) group.add_argument( "--t-xshift", type=float, default=0.0, help="X-axis shift of the translation search grid (default: %(default)s).", ) group.add_argument( "--t-yshift", type=float, default=0.0, help="Y-axis shift of the translation search grid (default: %(default)s).", ) group.add_argument( "--no-trans-search-at-pose-search", action="store_true", help="Bypass the translation search during pose search.", ) group.add_argument( "--nkeptposes", type=int, default=8, help="Number of poses kept per image (default: %(default)s).", ) group.add_argument( "--base-healpy", type=int, default=2, help="Base healpy index (default: %(default)s).", ) group.add_argument( "--no-trans", action="store_true", help="Indicate that the dataset does not contain translations.", ) parser.add_argument( "--norm", type=float, nargs=2, default=None, help="Data normalization as shift, 1/scale (default: mean, std of dataset)", ) parser.add_argument( "--no-analysis", dest="do_analysis", action="store_false", help="Do not run analysis on the final training epoch", ) class ModelTrainer: """An engine for training the DRGN-AI reconstruction model on particle data. The two key methods of this engine class are the `__init__()` method, in which model parameters and data structures are initialized, and `train()`, in which the model is trained in batches over the particle input data. Attributes ---------- configs (TrainingConfigurations) Values of all user-set parameters controlling the behaviour of the model. outdir (str): Folder `out/` within the experiment working directory where model results will be saved. n_particles_dataset (int): The number of picked particles in the data. pretraining (bool): Whether we are in the pretraining stage. epoch (int): Which training epoch the model is presently in. logger (logging.Logger): Utility for printing and writing information about the model as it is running. """ # options for optimizers to use optim_types = {"adam": torch.optim.Adam, "lbfgs": torch.optim.LBFGS} # placeholders for runtimes run_phases = [ "dataloading", "to_gpu", "ctf", "encoder", "decoder", "decoder_coords", "decoder_query", "loss", "backward", "to_cpu", ] def make_dataloader(self, batch_size: int) -> DataLoader: return dataset.make_dataloader( self.data, batch_size=batch_size, num_workers=self.configs.num_workers, shuffle=self.configs.shuffle, seed=self.configs.seed, ) def __init__(self, outdir: str, config_vals: dict[str, Any]) -> None: """Initialize model parameters and variables. Arguments --------- outdir: Location on file where model results will be saved. config_vals: Parsed model parameter values provided by the user. """ self.logger = logging.getLogger(__name__) self.outdir = outdir self.configs = SimpleNamespace(**config_vals) # Create the output folder for model results and log file for model training os.makedirs(self.outdir, exist_ok=True) self.logger.addHandler( logging.FileHandler(os.path.join(self.outdir, "run.log")) ) self.logger.info(" ".join(sys.argv)) self.logger.info(self.configs) # Parallelize training across GPUs if --multigpu config option is selected gpu_count = torch.cuda.device_count() if self.configs.multigpu and gpu_count > 1: self.n_prcs = int(gpu_count) self.logger.info(f"Using {gpu_count} GPUs!") if self.configs.batch_size_known_poses is not None: new_batch_size = self.configs.batch_size_known_poses * self.n_prcs self.logger.info( f"Increasing batch size for known poses to {new_batch_size}" ) self.configs.batch_size_known_poses = new_batch_size if self.configs.batch_size_hps is not None: new_batch_size = self.configs.batch_size_hps * self.n_prcs self.logger.info(f"Increasing batch size for HPS to {new_batch_size}") self.configs.batch_size_hps = new_batch_size if self.configs.batch_size_sgd is not None: new_batch_size = self.configs.batch_size_sgd * self.n_prcs self.logger.info(f"Increasing batch size for SGD to {new_batch_size}") self.configs.batch_size_sgd = new_batch_size elif self.configs.multigpu: self.n_prcs = 1 self.logger.warning( f"--multigpu selected, but only {gpu_count} GPUs detected!" ) elif gpu_count > 1: self.n_prcs = 1 self.logger.warning( f"Using one GPU in spite of {gpu_count} available GPUs " f"because --multigpu is not being used!" ) else: self.n_prcs = 1 np.random.seed(self.configs.seed) torch.manual_seed(self.configs.seed) # Set the compute device, using the first available GPU self.use_cuda = torch.cuda.is_available() self.device = torch.device("cuda:0" if self.use_cuda else "cpu") self.logger.info(f"Use cuda {self.use_cuda}") # Load the index used to filter particles, if given if self.configs.ind is not None: if isinstance(self.configs.ind, int): self.logger.info(f"Keeping {self.configs.ind} particles") self.index = np.arange(self.configs.ind) elif isinstance(self.configs.ind, str): if not os.path.exists(self.configs.ind): raise ValueError( "Given subset index file " f"`{self.configs.ind}` does not exist!" ) self.logger.info(f"Filtering dataset with {self.configs.ind}") self.index = utils.load_pkl(self.configs.ind) else: self.index = None self.logger.info("Creating dataset") if self.configs.norm is None: norm_mean, norm_std = None, None # If user provides two values for data norm use them as the mean and standard # deviation; if one number is provided, use it as the mean and set std to 1.0 elif isinstance(self.configs.norm, (list, tuple)): norm_mean, norm_std = self.configs.norm else: norm_mean, norm_std = self.configs.norm, 1.0 if norm_mean is not None and norm_std is not None: data_norm = (norm_mean, norm_std) elif norm_mean is not None: data_norm = (norm_mean, 1.0) elif norm_std is not None: data_norm = (0.0, norm_std) else: data_norm = None if data_norm is not None: self.logger.info( f"Manually overriding data normalization: (mean, std) = {data_norm}" ) self.data = dataset.ImageDataset( self.configs.particles, norm=data_norm, keepreal=True, invert_data=self.configs.invert_data, ind=self.index, window_r=self.configs.window_radius_gt_real, max_threads=self.configs.max_threads, lazy=self.configs.lazy, datadir=self.configs.datadir, ) self.n_particles_dataset = self.data.N self.n_tilts_dataset = self.data.N self.resolution = self.data.D # Load contrast transfer function parameters, if given if self.configs.ctf is not None: self.logger.info(f"Loading ctf params from {self.configs.ctf}") ctf_params = ctf.load_ctf_for_training( self.resolution - 1, self.configs.ctf ) if self.index is not None: self.logger.info("Filtering dataset") ctf_params = ctf_params[self.index] assert ctf_params.shape == (self.n_tilts_dataset, 8) self.ctf_params = torch.tensor(ctf_params) self.ctf_params = self.ctf_params.to(self.device) else: self.ctf_params = None self.apix = self.ctf_params[0, 0] if self.ctf_params is not None else 1 self.logger.info("Building lattice") self.lattice = Lattice(self.resolution, extent=0.5, device=self.device) # Set up the output mask if self.configs.output_mask == "circ": radius = ( self.lattice.D // 2 if self.configs.max_freq is None else self.configs.max_freq ) self.output_mask = CircularMask(self.lattice, radius) elif self.configs.output_mask == "frequency_marching": self.output_mask = FrequencyMarchingMask( self.lattice, self.lattice.D // 2, radius=self.configs.l_start_fm, add_one_every=self.configs.add_one_frequency_every, ) else: raise NotImplementedError # Set up pose search epoch scheduling based on user inputs # Default number of pose search epochs is 3 (warmup, training, refinement) and # minimum number of pose search epochs is 2 self.num_epochs = self.configs.num_epochs if self.configs.n_imgs_pose_search is not None: self.epochs_pose_search = max( 2, self.configs.n_imgs_pose_search // self.n_particles_dataset + 1 ) elif self.configs.epochs_pose_search is not None: self.epochs_pose_search = self.configs.epochs_pose_search else: self.epochs_pose_search = 3 if self.configs.epochs_sgd is None: self.configs.epochs_sgd = self.num_epochs - self.epochs_pose_search else: self.num_epochs = self.epochs_pose_search + self.configs.epochs_sgd ps_params = { "l_min": self.configs.l_start, "l_max": self.configs.l_end, "t_extent": self.configs.t_extent, "t_n_grid": self.configs.t_n_grid, "niter": self.configs.n_iter, "nkeptposes": self.configs.n_kept_poses, "base_healpy": self.configs.base_healpy, "t_xshift": self.configs.t_x_shift, "t_yshift": self.configs.t_y_shift, "no_trans_search_at_pose_search": self.configs.no_trans_search_at_pose_search, "tilting_func": None, } # CNN cnn_params = { "conf": self.configs.use_conf_encoder, "depth_cnn": self.configs.depth_cnn, "channels_cnn": self.configs.channels_cnn, "kernel_size_cnn": self.configs.kernel_size_cnn, } # Conformational encoder if self.configs.zdim > 0: self.logger.info( "Heterogeneous reconstruction with " f"zdim = {self.configs.zdim}" ) else: self.logger.info("Homogeneous reconstruction") conf_regressor_params = { "z_dim": self.configs.zdim, "std_z_init": self.configs.std_z_init, "variational": self.configs.variational_het, } # Hypervolume hyper_volume_params = { "explicit_volume": self.configs.explicit_volume, "n_layers": self.configs.hypervolume_layers, "hidden_dim": self.configs.hypervolume_dim, "pe_type": self.configs.pe_type, "pe_dim": self.configs.pe_dim, "feat_sigma": self.configs.feat_sigma, "domain": self.configs.hypervolume_domain, "extent": self.lattice.extent, "pe_type_conf": self.configs.pe_type_conf, } will_use_point_estimates = self.configs.epochs_sgd >= 1 self.logger.info("Initializing model...") self.model = DrgnAI( self.lattice, self.output_mask, self.n_particles_dataset, self.n_tilts_dataset, cnn_params, conf_regressor_params, hyper_volume_params, resolution_encoder=self.configs.resolution_encoder, no_trans=self.configs.no_trans, use_gt_poses=False, use_gt_trans=False, will_use_point_estimates=will_use_point_estimates, ps_params=ps_params, verbose_time=self.configs.verbose_time, pretrain_with_gt_poses=False, ) # Initialization from a checkpoint saved to file from a previous training run if self.configs.load: self.logger.info(f"Loading checkpoint from {self.configs.load}") checkpoint = torch.load(self.configs.load, weights_only=False) state_dict = checkpoint["model_state_dict"] if "base_shifts" in state_dict: state_dict.pop("base_shifts") self.logger.info(self.model.load_state_dict(state_dict, strict=False)) self.start_epoch = checkpoint["epoch"] + 1 if "output_mask_radius" in checkpoint: self.output_mask.update_radius(checkpoint["output_mask_radius"]) else: self.start_epoch = 0 if self.configs.n_imgs_pretrain > 0 else 1 # Move to GPU and parallelize the model if necessary self.logger.info(self.model) parameter_count = sum( p.numel() for p in self.model.parameters() if p.requires_grad ) self.logger.info(f"{parameter_count} parameters in model") # TODO: Replace with DistributedDataParallel if self.n_prcs > 1: self.model = MyDataParallel(self.model) self.logger.info("Model initialized. Moving to GPU...") self.model.to(self.device) self.model.output_mask.binary_mask = self.model.output_mask.binary_mask.cpu() self.optimizers = dict() self.optimizer_types = dict() # Hypervolume hyper_volume_params = [{"params": list(self.model.hypervolume.parameters())}] self.optimizers["hypervolume"] = self.optim_types[ self.configs.hypervolume_optimizer_type ](hyper_volume_params, lr=self.configs.lr) self.optimizer_types["hypervolume"] = self.configs.hypervolume_optimizer_type # Pose table if self.configs.epochs_sgd > 0: pose_table_params = [{"params": list(self.model.pose_table.parameters())}] self.optimizers["pose_table"] = self.optim_types[ self.configs.pose_table_optimizer_type ](pose_table_params, lr=self.configs.lr_pose_table) self.optimizer_types["pose_table"] = self.configs.pose_table_optimizer_type # Z-latent-space conformations if self.configs.zdim > 0: if self.configs.use_conf_encoder: conf_encoder_params = [ { "params": ( list(self.model.conf_cnn.parameters()) + list(self.model.conf_regressor.parameters()) ) } ] self.optimizers["conf_encoder"] = self.optim_types[ self.configs.conf_encoder_optimizer_type ]( conf_encoder_params, lr=self.configs.lr_conf_encoder, weight_decay=self.configs.wd, ) self.optimizer_types[ "conf_encoder" ] = self.configs.conf_encoder_optimizer_type else: conf_table_params = [ {"params": list(self.model.conf_table.parameters())} ] self.optimizers["conf_table"] = self.optim_types[ self.configs.conf_table_optimizer_type ](conf_table_params, lr=self.configs.lr_conf_table) self.optimizer_types[ "conf_table" ] = self.configs.conf_table_optimizer_type self.optimized_modules = [] # Complete initialization from a previous checkpoint if self.configs.load: checkpoint = torch.load(self.configs.load, weights_only=False) for key in self.optimizers: self.optimizers[key].load_state_dict( checkpoint["optimizers_state_dict"][key] ) # Data loaders used to iterated over training batches of input images self.data_generator_pose_search = self.make_dataloader( batch_size=self.configs.batch_size_hps ) self.data_generator = self.make_dataloader( batch_size=self.configs.batch_size_known_poses ) self.data_generator_latent_optimization = self.make_dataloader( batch_size=self.configs.batch_size_sgd ) # Save configurations within the output directory for future reference cfg_path = os.path.join(self.outdir, "config.yaml") data_norm_mean = float(self.data.norm[0]) data_norm_std = float(self.data.norm[1]) payload = { "dataset_args": dict( particles=self.configs.particles, ctf=self.configs.ctf, invert_data=self.configs.invert_data, ind=self.configs.ind, datadir=self.configs.datadir, ), "lattice_args": dict( D=self.lattice.D, extent=self.lattice.extent, ignore_DC=self.lattice.ignore_DC, ), "model_args": dict( zdim=self.configs.zdim, use_conf_encoder=self.configs.use_conf_encoder, pe_type=self.configs.pe_type, pe_dim=self.configs.pe_dim, feat_sigma=self.configs.feat_sigma, domain=self.configs.hypervolume_domain, ), "training": dict(vars(self.configs)), "data_norm_mean": data_norm_mean, "data_norm_std": data_norm_std, } save_config(payload, cfg_path) epsilon = 1e-8 # Booleans used to track the current state of the training process self.log_latents = False self.pose_only = True self.pretraining = False self.is_in_pose_search_step = False self.use_point_estimates = False self.first_switch_to_point_estimates = True self.first_switch_to_point_estimates_conf = True if self.configs.load is not None: if self.start_epoch > self.epochs_pose_search: self.first_switch_to_point_estimates = False self.first_switch_to_point_estimates_conf = False self.use_kl_divergence = ( not self.configs.zdim == 0 and self.configs.variational_het and self.configs.beta_conf >= epsilon ) self.use_trans_l1_regularizer = ( self.configs.trans_l1_regularizer >= epsilon and not self.configs.use_gt_trans and not self.configs.no_trans ) self.use_l2_smoothness_regularizer = ( self.configs.l2_smoothness_regularizer >= epsilon ) self.n_particles_pretrain = ( self.configs.n_imgs_pretrain if self.configs.n_imgs_pretrain >= 0 else self.n_particles_dataset ) # Placeholders for predicted latent variables, last input/output batch, losses self.in_dict_last = None self.y_pred_last = None self.predicted_rots = np.empty((self.n_tilts_dataset, 3, 3)) self.predicted_trans = ( np.empty((self.n_tilts_dataset, 2)) if not self.configs.no_trans else None ) self.predicted_conf = ( np.empty((self.n_particles_dataset, self.configs.zdim)) if self.configs.zdim > 0 else None ) self.predicted_logvar = ( np.empty((self.n_particles_dataset, self.configs.zdim)) if self.configs.zdim > 0 and self.configs.variational_het else None ) self.mask_particles_seen_at_last_epoch = np.zeros(self.n_particles_dataset) self.mask_tilts_seen_at_last_epoch = np.zeros(self.n_tilts_dataset) # Counters used to track the progress of the training process self.epoch = None self.run_times = {phase: [] for phase in self.run_phases} self.current_epoch_particles_count = 0 self.total_batch_count = 0 self.total_particles_count = 0 self.batch_idx = 0 self.cur_loss = None self.norm_mean, self.norm_std = self.data.norm # Activating Automatic Mixed Precision (AMP) model training through `torch.amp` if self.configs.amp: self.logger.info("Using Automatic Mixed Precision training via torch.amp") if self.configs.pose_table_optimizer_type == "lbfgs": raise ValueError("AMP is not compatible with the lbfgs optimizer!") if (self.data.D - 1) % 8 != 0: self.logger.warning( f"torch.amp mixed precision training is not optimized; " f"image box size {self.data.D-1} is not a multiple of 8!" ) if self.configs.zdim > 0 and self.configs.zdim % 8 != 0: self.logger.warning( f"torch.amp mixed precision training is not optimized; " f"{self.configs.zdim=} is not a multiple of 8!" ) if self.configs.batch_size_hps % 8 != 0: self.logger.warning( f"torch.amp mixed precision training is not optimized; " f"{self.configs.batch_size_hps=} is not a multiple of 8!" ) if self.configs.batch_size_sgd % 8 != 0: self.logger.warning( f"torch.amp mixed precision training is not optimized; " f"{self.configs.batch_size_sgd=} is not a multiple of 8!" ) if self.configs.batch_size_known_poses % 8 != 0: self.logger.warning( f"torch.amp mixed precision training is not optimized; " f"{self.configs.batch_size_known_poses=} is not a multiple of 8!" ) if self.configs.hypervolume_dim % 8 != 0: self.logger.warning( f"torch.amp mixed precision training is not optimized; " f"{self.configs.hypervolume_dim=} is not a multiple of 8!" ) self.scaler = torch.cuda.amp.GradScaler() else: self.scaler = None def train(self): self.logger.info("--- Training Starts Now ---") t_0 = dt.now() if self.configs.load_poses is not None: self.logger.info(f"Loading poses from {self.configs.load_poses}") self.predicted_rots, self.predicted_trans = utils.load_pkl( self.configs.load_poses ) else: self.predicted_rots = ( np.eye(3).reshape(1, 3, 3).repeat(self.n_tilts_dataset, axis=0) ) self.predicted_trans = ( np.zeros((self.n_tilts_dataset, 2)) if not self.configs.no_trans else None ) self.predicted_conf = ( np.zeros((self.n_particles_dataset, self.configs.zdim)) if self.configs.zdim > 0 else None ) self.total_batch_count = 0 self.total_particles_count = 0 for epoch in range(self.start_epoch, self.num_epochs + 1): te = dt.now() self.epoch = epoch self.mask_particles_seen_at_last_epoch = np.zeros(self.n_particles_dataset) self.mask_tilts_seen_at_last_epoch = np.zeros(self.n_tilts_dataset) self.current_epoch_particles_count = 0 self.optimized_modules = ["hypervolume"] self.pose_only = ( self.total_particles_count < self.configs.pose_only_phase or self.configs.zdim == 0 or epoch == 0 ) self.pretraining = self.epoch == 0 self.is_in_pose_search_step = 0 < epoch <= self.epochs_pose_search self.use_point_estimates = epoch > self.epochs_pose_search n_max_particles = self.n_particles_dataset data_generator = self.data_generator # Pre-training if self.pretraining: n_max_particles = self.n_particles_pretrain self.logger.info(f"Will pretrain on {n_max_particles} particles") # HPS elif self.is_in_pose_search_step: n_max_particles = self.n_particles_dataset self.logger.info(f"Will use pose search on {n_max_particles} particles") data_generator = self.data_generator_pose_search # SGD elif self.use_point_estimates: if self.first_switch_to_point_estimates: self.first_switch_to_point_estimates = False self.logger.info("Switched to autodecoding poses") self.logger.info( "Initializing pose table from " "hierarchical pose search" ) self.model.pose_table.initialize( self.predicted_rots, self.predicted_trans ) self.model.to(self.device) self.logger.info( "Will use latent optimization on " f"{self.n_particles_dataset} particles" ) data_generator = self.data_generator_latent_optimization self.optimized_modules.append("pose_table") # GT poses else: raise RuntimeError("GT poses are not supported in this mode") # Z-latent-space conformations if not self.pose_only: if self.configs.use_conf_encoder: self.optimized_modules.append("conf_encoder") else: if self.first_switch_to_point_estimates_conf: self.first_switch_to_point_estimates_conf = False if self.configs.initial_conf is not None: self.logger.info( "Initializing conformation table " "from given z's" ) self.model.conf_table.initialize( utils.load_pkl(self.configs.initial_conf) ) self.model.to(self.device) self.optimized_modules.append("conf_table") will_make_summary = epoch % self.configs.log_heavy_interval == 0 will_make_summary |= self.is_in_pose_search_step will_make_summary |= self.pretraining will_make_summary |= epoch == self.num_epochs self.log_latents = will_make_summary if will_make_summary: self.logger.info("Will make a full summary at the end of this epoch") for key in self.run_times.keys(): self.run_times[key] = [] end_time = time.time() self.cur_loss = 0 # Inner loop for batch_idx, in_dict in enumerate(data_generator): self.batch_idx = batch_idx # with torch.autograd.detect_anomaly(): self.train_step(in_dict, end_time=end_time) if self.configs.verbose_time: torch.cuda.synchronize() end_time = time.time() if self.current_epoch_particles_count > n_max_particles: break total_loss = self.cur_loss / self.current_epoch_particles_count self.logger.info( f"# =====> {self.epoch_type()} Epoch: {self.epoch} " f"finished in {dt.now() - te}; " f"total loss = {format(total_loss, '.6f')}" ) # Image and pose summary at the end of each epoch if will_make_summary: self.save_latents() self.save_volume() self.save_model() # Update output mask -- epoch-based scaling if hasattr(self.output_mask, "update_epoch") and self.use_point_estimates: self.output_mask.update_epoch(self.configs.n_frequencies_per_epoch) t_total = dt.now() - t_0 self.logger.info( f"Finished in {t_total} ({t_total / self.num_epochs} per epoch)" ) def get_ctfs_at(self, index): batch_size = len(index) ctf_params_local = ( self.ctf_params[index] if self.ctf_params is not None else None ) if ctf_params_local is not None: freqs = self.lattice.freqs2d.unsqueeze(0).expand( batch_size, *self.lattice.freqs2d.shape ) / ctf_params_local[:, 0].view(batch_size, 1, 1) ctf_local = ctf.compute_ctf( freqs, *torch.split(ctf_params_local[:, 1:], 1, 1) ).view(batch_size, self.resolution, self.resolution) else: ctf_local = None return ctf_local def train_step(self, in_dict, end_time): if self.configs.verbose_time: torch.cuda.synchronize() self.run_times["dataloading"].append(time.time() - end_time) # Update output mask -- image-based scaling if hasattr(self.output_mask, "update") and self.is_in_pose_search_step: self.output_mask.update(self.total_particles_count) if self.is_in_pose_search_step: self.model.ps_params["l_min"] = self.configs.l_start if self.configs.output_mask == "circ": self.model.ps_params["l_max"] = self.configs.l_end else: self.model.ps_params["l_max"] = min( self.output_mask.current_radius, self.configs.l_end ) y_gt = in_dict["y"] ind = in_dict["index"] in_dict["tilt_index"] = in_dict["index"] ind_tilt = in_dict["tilt_index"] self.total_batch_count += 1 batch_size = len(y_gt) self.total_particles_count += batch_size self.current_epoch_particles_count += batch_size # Move to GPU if self.configs.verbose_time: torch.cuda.synchronize() start_time_gpu = time.time() for key in in_dict.keys(): if in_dict[key] is not None: in_dict[key] = in_dict[key].to(self.device) if self.configs.verbose_time: torch.cuda.synchronize() self.run_times["to_gpu"].append(time.time() - start_time_gpu) # Zero grad for key in self.optimized_modules: self.optimizers[key].zero_grad() # Forward pass if self.scaler is not None and not self.is_in_pose_search_step: amp_mode = torch.cuda.amp.autocast() else: amp_mode = contextlib.nullcontext() with amp_mode: latent_variables_dict, y_pred, y_gt_processed = self.forward_pass(in_dict) if self.n_prcs > 1: self.model.module.is_in_pose_search_step = False else: self.model.is_in_pose_search_step = False # Loss if self.configs.verbose_time: torch.cuda.synchronize() start_time_loss = time.time() total_loss, all_losses = self.loss( y_pred, y_gt_processed, latent_variables_dict ) if self.configs.verbose_time: torch.cuda.synchronize() self.run_times["loss"].append(time.time() - start_time_loss) # Backward pass if self.configs.verbose_time: torch.cuda.synchronize() start_time_backward = time.time() if self.scaler is not None: self.scaler.scale(total_loss).backward() else: total_loss.backward() self.cur_loss += total_loss.item() * len(ind) for key in self.optimized_modules: if self.optimizer_types[key] == "adam": if self.scaler is not None: self.scaler.step(self.optimizers[key]) else: self.optimizers[key].step() elif self.optimizer_types[key] == "lbfgs": def closure(): self.optimizers[key].zero_grad() ( _latent_variables_dict, _y_pred, _y_gt_processed, ) = self.forward_pass(in_dict) _loss, _ = self.loss( _y_pred, _y_gt_processed, _latent_variables_dict ) _loss.backward() return _loss.item() self.optimizers[key].step(closure) else: raise NotImplementedError if self.scaler is not None: self.scaler.update() if self.configs.verbose_time: torch.cuda.synchronize() self.run_times["backward"].append(time.time() - start_time_backward) # Detach from GPU if self.log_latents: self.in_dict_last = in_dict self.y_pred_last = y_pred if self.configs.verbose_time: torch.cuda.synchronize() start_time_cpu = time.time() rot_pred, trans_pred, conf_pred, logvar_pred = self.detach_latent_variables( latent_variables_dict ) if self.configs.verbose_time: torch.cuda.synchronize() self.run_times["to_cpu"].append(time.time() - start_time_cpu) # Log if self.use_cuda: ind = ind.cpu() ind_tilt = ind_tilt.cpu() self.mask_particles_seen_at_last_epoch[ind] = 1 self.mask_tilts_seen_at_last_epoch[ind_tilt] = 1 self.predicted_rots[ind_tilt] = rot_pred.reshape(-1, 3, 3) if not self.configs.no_trans: self.predicted_trans[ind_tilt] = trans_pred.reshape(-1, 2) if self.configs.zdim > 0: self.predicted_conf[ind] = conf_pred if self.configs.variational_het: self.predicted_logvar[ind] = logvar_pred else: self.run_times["to_cpu"].append(0.0) # Scalar summary if self.total_particles_count % self.configs.log_interval < batch_size: self.make_light_summary(all_losses) def detach_latent_variables(self, latent_variables_dict): rot_pred = latent_variables_dict["R"].detach().cpu().numpy() trans_pred = ( latent_variables_dict["t"].detach().cpu().numpy() if not self.configs.no_trans else None ) conf_pred = ( latent_variables_dict["z"].detach().cpu().numpy() if self.configs.zdim > 0 and "z" in latent_variables_dict else None ) logvar_pred = ( latent_variables_dict["z_logvar"].detach().cpu().numpy() if self.configs.zdim > 0 and "z_logvar" in latent_variables_dict else None ) return rot_pred, trans_pred, conf_pred, logvar_pred def forward_pass(self, in_dict): if self.configs.verbose_time: torch.cuda.synchronize() start_time_ctf = time.time() ctf_local = self.get_ctfs_at(in_dict["tilt_index"]) if self.configs.verbose_time: torch.cuda.synchronize() self.run_times["ctf"].append(time.time() - start_time_ctf) # Forward pass if "hypervolume" in self.optimized_modules: self.model.hypervolume.train() else: self.model.hypervolume.eval() if hasattr(self.model, "conf_cnn"): if hasattr(self.model, "conf_regressor"): if "conf_encoder" in self.optimized_modules: self.model.conf_cnn.train() self.model.conf_regressor.train() else: self.model.conf_cnn.eval() self.model.conf_regressor.eval() if hasattr(self.model, "pose_table"): if "pose_table" in self.optimized_modules: self.model.pose_table.train() else: self.model.pose_table.eval() if hasattr(self.model, "conf_table"): if "conf_table" in self.optimized_modules: self.model.conf_table.train() else: self.model.conf_table.eval() in_dict["ctf"] = ctf_local if self.n_prcs > 1: self.model.module.pose_only = self.pose_only self.model.module.use_point_estimates = self.use_point_estimates self.model.module.pretrain = self.pretraining self.model.module.is_in_pose_search_step = self.is_in_pose_search_step self.model.module.use_point_estimates_conf = ( not self.configs.use_conf_encoder ) else: self.model.pose_only = self.pose_only self.model.use_point_estimates = self.use_point_estimates self.model.pretrain = self.pretraining self.model.is_in_pose_search_step = self.is_in_pose_search_step self.model.use_point_estimates_conf = not self.configs.use_conf_encoder out_dict = self.model(in_dict) self.run_times["encoder"].append( torch.mean(out_dict["time_encoder"].cpu()) if self.configs.verbose_time else 0.0 ) self.run_times["decoder"].append( torch.mean(out_dict["time_decoder"].cpu()) if self.configs.verbose_time else 0.0 ) self.run_times["decoder_coords"].append( torch.mean(out_dict["time_decoder_coords"].cpu()) if self.configs.verbose_time else 0.0 ) self.run_times["decoder_query"].append( torch.mean(out_dict["time_decoder_query"].cpu()) if self.configs.verbose_time else 0.0 ) latent_variables_dict = out_dict y_pred = out_dict["y_pred"] y_gt_processed = out_dict["y_gt_processed"] return latent_variables_dict, y_pred, y_gt_processed def loss(self, y_pred, y_gt, latent_variables_dict): """ y_pred: [batch_size(, n_tilts), n_pts] y_gt: [batch_size(, n_tilts), n_pts] """ all_losses = {} # Data loss data_loss = F.mse_loss(y_pred, y_gt) all_losses["Data Loss"] = data_loss.item() total_loss = data_loss # KL divergence if self.use_kl_divergence: kld_conf = kl_divergence_conf(latent_variables_dict) total_loss += self.configs.beta_conf * kld_conf / self.resolution**2 all_losses["KL Div. Conf."] = kld_conf.item() # L1 regularization for translations if self.use_trans_l1_regularizer and self.use_point_estimates: trans_l1_loss = l1_regularizer(latent_variables_dict["t"]) total_loss += self.configs.trans_l1_regularizer * trans_l1_loss all_losses["L1 Reg. Trans."] = trans_l1_loss.item() # L2 smoothness prior if self.use_l2_smoothness_regularizer: smoothness_loss = l2_frequency_bias( y_pred, self.lattice.freqs2d, self.output_mask.binary_mask, self.resolution, ) total_loss += self.configs.l2_smoothness_regularizer * smoothness_loss all_losses["L2 Smoothness Loss"] = smoothness_loss.item() return total_loss, all_losses def make_light_summary(self, all_losses: dict[str, float]) -> None: """Creates a log describing progress within batches of a training epoch.""" self.logger.info( f"# [Train Epoch: {self.epoch}/{self.num_epochs}] " f"[{self.current_epoch_particles_count}" f"/{self.n_particles_dataset} particles]" ) if hasattr(self.output_mask, "current_radius"): all_losses["Mask Radius"] = self.output_mask.current_radius if self.model.trans_search_factor is not None: all_losses["Trans. Search Factor"] = self.model.trans_search_factor if self.configs.verbose_time: for key in self.run_times.keys(): self.logger.info( f"{key} time: {np.mean(np.array(self.run_times[key]))}" ) def save_latents(self) -> None: """Write model's latent variables to file.""" out_pose = os.path.join(self.outdir, f"pose.{self.epoch}.pkl") if self.configs.no_trans: with open(out_pose, "wb") as f: pickle.dump(self.predicted_rots, f) else: with open(out_pose, "wb") as f: pickle.dump((self.predicted_rots, self.predicted_trans), f) if self.configs.zdim > 0: out_conf = os.path.join(self.outdir, f"z.{self.epoch}.pkl") with open(out_conf, "wb") as f: pickle.dump(self.predicted_conf, f) def save_volume(self) -> None: """Write reconstructed volume to file.""" out_mrc = os.path.join(self.outdir, f"reconstruct.{self.epoch}.mrc") self.model.hypervolume.eval() if hasattr(self.model, "conf_cnn"): if hasattr(self.model, "conf_regressor"): self.model.conf_cnn.eval() self.model.conf_regressor.eval() if hasattr(self.model, "pose_table"): self.model.pose_table.eval() if hasattr(self.model, "conf_table"): self.model.conf_table.eval() # For heterogeneous models reconstruct the volume at the latent coordinates # of the image whose embedding is closest to the mean of all embeddings if self.configs.zdim > 0: mean_z = np.mean(self.predicted_conf, axis=0) distances = np.linalg.norm(self.predicted_conf - mean_z, axis=1) closest_idx = np.argmin(distances) zval = self.predicted_conf[closest_idx].reshape(-1) else: zval = None vol = self.model.eval_volume(self.data.norm, zval=zval) write_mrc(out_mrc, vol.cpu().numpy().astype(np.float32), Apix=self.apix) def save_model(self) -> None: """Write current PyTorch model state to file.""" out_weights = os.path.join(self.outdir, f"weights.{self.epoch}.pkl") optimizers_state_dict = {} for key in self.optimizers.keys(): optimizers_state_dict[key] = self.optimizers[key].state_dict() saved_objects = { "epoch": self.epoch, "model_state_dict": ( self.model.module.state_dict() if self.n_prcs > 1 else self.model.state_dict() ), "hypervolume_state_dict": ( self.model.module.hypervolume.state_dict() if self.n_prcs > 1 else self.model.hypervolume.state_dict() ), "hypervolume_params": self.model.hypervolume.get_building_params(), "optimizers_state_dict": optimizers_state_dict, } if hasattr(self.output_mask, "current_radius"): saved_objects["output_mask_radius"] = self.output_mask.current_radius torch.save(saved_objects, out_weights) def epoch_type(self) -> str: """Returns a label for the type of epoch currently being run.""" if self.pretraining: return "Pretrain" elif self.is_in_pose_search_step: return "HPS" else: return "SGD" def main(args: argparse.Namespace) -> None: # Build configs dict from args similar to TrainingConfigurations cfg = dict( particles=args.particles, ctf=args.ctf, datadir=args.datadir, ind=args.ind, relion31=args.relion31, invert_data=args.invert_data, load=args.load, load_poses=args.load_poses, lazy=args.lazy, max_threads=args.max_threads, log_interval=args.log_interval, log_heavy_interval=args.checkpoint, verbose_time=args.verbose_time, shuffle=args.shuffle, num_workers=args.num_workers, shuffler_size=args.shuffler_size, multigpu=args.multigpu, amp=args.amp, batch_size_known_poses=args.batch_size_known_poses, batch_size_hps=args.batch_size_hps, batch_size_sgd=args.batch_size_sgd, hypervolume_optimizer_type=args.hypervolume_optimizer_type, pose_table_optimizer_type=args.pose_table_optimizer_type, conf_table_optimizer_type=args.conf_table_optimizer_type, conf_encoder_optimizer_type=args.conf_encoder_optimizer_type, lr=args.lr, lr_pose_table=args.lr_pose_table, lr_conf_table=args.lr_conf_table, lr_conf_encoder=args.lr_conf_encoder, wd=args.wd, n_imgs_pose_search=args.n_imgs_pose_search, num_epochs=args.num_epochs, epochs_sgd=args.epochs_sgd, epochs_pose_search=args.epochs_pose_search, pose_only_phase=args.pose_only_phase, output_mask=args.output_mask, add_one_frequency_every=args.add_one_frequency_every, n_frequencies_per_epoch=args.n_frequencies_per_epoch, max_freq=args.max_freq, window_radius_gt_real=args.window_radius_gt_real, beta_conf=args.beta_conf, trans_l1_regularizer=args.trans_l1_regularizer, l2_smoothness_regularizer=args.l2_smoothness_regularizer, variational_het=args.variational_het, zdim=args.zdim, std_z_init=args.std_z_init, use_conf_encoder=args.use_conf_encoder, depth_cnn=args.depth_cnn, channels_cnn=args.channels_cnn, kernel_size_cnn=args.kernel_size_cnn, resolution_encoder=args.resolution_encoder, explicit_volume=args.explicit_volume, hypervolume_layers=args.layers, hypervolume_dim=args.dim, pe_type=args.pe_type, pe_dim=args.pe_dim, feat_sigma=args.feat_sigma, hypervolume_domain=args.hypervolume_domain, pe_type_conf=args.pe_type_conf, n_imgs_pretrain=args.n_imgs_pretrain, l_start=args.l_start, l_end=args.l_end, n_iter=args.niter, t_extent=args.t_extent, t_n_grid=args.t_ngrid, t_x_shift=args.t_xshift, t_y_shift=args.t_yshift, no_trans_search_at_pose_search=args.no_trans_search_at_pose_search, n_kept_poses=args.nkeptposes, base_healpy=args.base_healpy, no_trans=args.no_trans, seed=args.seed, norm=args.norm, initial_conf=args.initial_conf, ) if cfg["load"] is not None: if cfg["load"].strip().lower() == "latest": weights_pkl, pose_pkl = utils.get_latest_checkpoint(args.outdir) cfg["load"] = weights_pkl elif not os.path.exists(cfg["load"]): raise ValueError( f"Invalid load argument which must be a path to " f"a .pkl file or `latest`: {cfg['load']}" ) if cfg["load_poses"] is not None: if not os.path.exists(cfg["load_poses"]): raise ValueError( f"Invalid load_poses argument which must be a path to " f"a .pkl file or `latest`: {cfg['load_poses']}" ) trainer = ModelTrainer(args.outdir, cfg) trainer.train() if args.do_analysis: anlz_cfgs = { "workdir": args.outdir, "epoch": trainer.epoch, "invert": False, "device": trainer.device, "skip_vol": False, "skip_umap": False, "pc": 2, "n_per_pc": 10, "ksample": 20, "apix": trainer.apix or 1.0, "flip": False, "downsample": None, "vol_start_index": 1, } cfg_file = os.path.join(args.outdir, "config.yaml") analyzer = ModelAnalyzer(args.outdir, anlz_cfgs, utils.load_yaml(cfg_file)) analyzer.analyze() ================================================ FILE: cryodrgn/commands/abinit_het_old.py ================================================ """Train a heterogeneous NN reconstruction model with hierarchical pose optimization. Example usage ------------- # The default is to train for thirty epochs; here we train for fifty instead $ cryodrgn abinit_het particles.mrcs -o cryodrgn-outs/003_abinit_het --zdim 4 \ --ctf ctf.pkl -n 50 # Using .star particle input requires datadir argument pointing to image stacks $ cryodrgn abinit_het particles.star --datadir path_to_images/ \ -o cryodrgn-outs/004_abinit_het.10 --zdim 10 \ --ctf ctf.pkl -n 50 """ import argparse import os import pickle import sys import contextlib import logging from datetime import datetime as dt import numpy as np import torch import torch.nn as nn import torch.nn.functional as F from torch.nn.parallel import DataParallel from typing import Union from cryodrgn.commands.analyze import main as analyze_main, add_args as add_analyze_args from cryodrgn import ctf, dataset, lie_tools, utils from cryodrgn.beta_schedule import LinearSchedule, get_beta_schedule import cryodrgn.config from cryodrgn.lattice import Lattice from cryodrgn.losses import EquivarianceLoss from cryodrgn.models import HetOnlyVAE, unparallelize from cryodrgn.pose_search import PoseSearch logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument( "particles", type=os.path.abspath, help="Input particles (.mrcs, .star, .cs, or .txt)", ) parser.add_argument( "-o", "--outdir", type=os.path.abspath, required=True, help="Output directory to save model", ) parser.add_argument( "--zdim", type=int, required=True, help="Dimension of latent variable" ) parser.add_argument( "--ctf", metavar="pkl", type=os.path.abspath, help="CTF parameters (.pkl)" ) parser.add_argument("--load", help="Initialize training from a checkpoint") parser.add_argument("--load-poses", help="Initialize training from a checkpoint") parser.add_argument( "--no-analysis", dest="do_analysis", action="store_false", help="Do not automatically run cryodrgn analyze on the final training epoch", ) parser.add_argument( "--checkpoint", type=int, default=1, help="Checkpointing interval in N_EPOCHS (default: %(default)s)", ) parser.add_argument( "--log-interval", type=int, default=1000, help="Logging interval in N_IMGS (default: %(default)s)", ) parser.add_argument( "-v", "--verbose", action="store_true", help="Increase verbosity" ) parser.add_argument( "--seed", type=int, default=np.random.randint(0, 100000), help="Random seed" ) parser.add_argument( "--shuffle-seed", type=int, default=None, help="Random seed for data shuffling", ) group = parser.add_argument_group("Dataset loading") group.add_argument( "--ind", type=os.path.abspath, metavar="PKL", help="Filter particle stack by these indices", ) group.add_argument( "--uninvert-data", dest="invert_data", action="store_false", help="Do not invert data sign", ) group.add_argument( "--no-window", dest="window", action="store_false", help="Turn off real space windowing of dataset", ) group.add_argument( "--window-r", type=float, default=0.85, help="Windowing radius (default: %(default)s)", ) group.add_argument( "--datadir", type=os.path.abspath, help="Path prefix to particle stack if loading relative paths from a .star or .cs file", ) group.add_argument( "--lazy", action="store_true", help="Lazy loading if full dataset is too large to fit in memory", ) group.add_argument( "--shuffler-size", type=int, default=0, help="If non-zero, will use a data shuffler for faster lazy data loading.", ) group.add_argument( "--max-threads", type=int, default=16, help="Maximum number of CPU cores for data loading (default: %(default)s)", ) group = parser.add_argument_group("Tilt series") group.add_argument("--tilt", help="Particle stack file (.mrcs)") group.add_argument( "--tilt-deg", type=float, default=45, help="X-axis tilt offset in degrees (default: %(default)s)", ) group.add_argument( "--enc-only", action="store_true", help="Use the tilt pair only in VAE and not in BNB search", ) group = parser.add_argument_group("Training parameters") group.add_argument( "-n", "--num-epochs", type=int, default=30, help="Number of training epochs (default: %(default)s)", ) group.add_argument( "-b", "--batch-size", type=int, default=16, help="Minibatch size (default: %(default)s)", ) group.add_argument( "--wd", type=float, default=0, help="Weight decay in Adam optimizer (default: %(default)s)", ) group.add_argument( "--lr", type=float, default=1e-4, help="Learning rate in Adam optimizer (default: %(default)s)", ) group.add_argument( "--beta", default=None, help="Choice of beta schedule or a constant for KLD weight (default: 1/zdim)", ) group.add_argument( "--beta-control", type=float, help="KL-Controlled VAE gamma. Beta is KL target", ) group.add_argument( "--equivariance", type=float, help="Strength of equivariance loss", ) group.add_argument( "--eq-start-it", type=int, default=100000, help="It at which equivariance turned on (default: %(default)s)", ) group.add_argument( "--eq-end-it", type=int, default=200000, help="It at which equivariance max (default: %(default)s)", ) group.add_argument( "--norm", type=float, nargs=2, default=None, help="Data normalization as shift, 1/scale (default: mean, std of dataset)", ) group.add_argument( "--l-ramp-epochs", type=int, default=0, help="Number of epochs to ramp up to --l-end (default: %(default)s)", ) group.add_argument( "--l-ramp-model", type=int, default=0, help="If 1, then during ramp only train the model up to l-max (default: %(default)s)", ) group.add_argument( "--reset-model-every", type=int, help="If set, reset the model every N epochs" ) group.add_argument( "--reset-optim-every", type=int, help="If set, reset the optimizer every N epochs", ) group.add_argument( "--reset-optim-after-pretrain", type=int, help="If set, reset the optimizer every N epochs", ) group.add_argument( "--no-amp", action="store_false", dest="amp", help="Do not use mixed-precision training for accelerating training", ) group.add_argument( "--multigpu", action="store_true", help="Parallelize training across all detected GPUs", ) group = parser.add_argument_group("Pose Search parameters") group.add_argument( "--l-start", type=int, default=12, help="Starting L radius (default: %(default)s)", ) group.add_argument( "--l-end", type=int, default=32, help="End L radius (default: %(default)s)" ) group.add_argument( "--niter", type=int, default=4, help="Number of iterations of grid subdivision (default: %(default)s)", ) group.add_argument( "--t-extent", type=float, default=10, help="+/- pixels to search over translations (default: %(default)s)", ) group.add_argument( "--t-ngrid", type=float, default=7, help="Initial grid size for translations (default: %(default)s)", ) group.add_argument( "--t-xshift", type=float, default=0, help="X-axis translation shift (default: %(default)s)", ) group.add_argument( "--t-yshift", type=float, default=0, help="Y-axis translation shift (default: %(default)s)", ) group.add_argument( "--pretrain", type=int, default=10000, help="Number of initial iterations with random poses (default: %(default)s)", ) group.add_argument( "--ps-freq", type=int, default=5, help="Frequency of pose inference (default: every %(default)s epochs)", ) group.add_argument( "--nkeptposes", type=int, default=8, help="Number of poses to keep at each refinement interation during branch and bound (default: %(default)s)", ) group.add_argument( "--base-healpy", type=int, default=2, help="Base healpy grid for pose search. Higher means exponentially higher resolution (default: %(default)s)", ) group.add_argument( "--pose-model-update-freq", type=int, help="If set, only update the model used for pose search every N examples", ) group = parser.add_argument_group("Encoder Network") group.add_argument( "--enc-layers", dest="qlayers", type=int, default=3, help="Number of hidden layers (default: %(default)s)", ) group.add_argument( "--enc-dim", dest="qdim", type=int, default=256, help="Number of nodes in hidden layers (default: %(default)s)", ) group.add_argument( "--encode-mode", default="resid", choices=("conv", "resid", "mlp", "tilt"), help="Type of encoder network (default: %(default)s)", ) group.add_argument( "--enc-mask", type=int, help="Circular mask of image for encoder (default: D/2; -1 for no mask)", ) group.add_argument( "--use-real", action="store_true", help="Use real space image for encoder (for convolutional encoder)", ) group = parser.add_argument_group("Decoder Network") group.add_argument( "--dec-layers", dest="players", type=int, default=3, help="Number of hidden layers (default: %(default)s)", ) group.add_argument( "--dec-dim", dest="pdim", type=int, default=256, help="Number of nodes in hidden layers (default: %(default)s)", ) group.add_argument( "--pe-type", choices=( "geom_ft", "geom_full", "geom_lowf", "geom_nohighf", "linear_lowf", "gaussian", "none", ), default="gaussian", help="Type of positional encoding (default: %(default)s)", ) group.add_argument( "--feat-sigma", type=float, default=0.5, help="Scale for random Gaussian features (default: %(default)s)", ) group.add_argument( "--pe-dim", type=int, help="Num frequencies in positional encoding (default: image D/2)", ) group.add_argument( "--domain", choices=("hartley", "fourier"), default="hartley", help="Volume decoder representation (default: %(default)s)", ) group.add_argument( "--activation", choices=("relu", "leaky_relu"), default="relu", help="Activation (default: %(default)s)", ) def make_model(args, lattice, enc_mask, in_dim) -> HetOnlyVAE: return HetOnlyVAE( lattice, args.qlayers, args.qdim, args.players, args.pdim, in_dim, args.zdim, encode_mode=args.encode_mode, enc_mask=enc_mask, enc_type=args.pe_type, enc_dim=args.pe_dim, domain=args.domain, activation={"relu": nn.ReLU, "leaky_relu": nn.LeakyReLU}[args.activation], feat_sigma=args.feat_sigma, ) def pretrain(model, lattice, optim, minibatch, tilt, zdim): y, yt = minibatch use_tilt = yt is not None B = y.size(0) model.train() optim.zero_grad() rot = lie_tools.random_rotmat(B, device=y.device) z = torch.randn((B, zdim), device=y.device) # reconstruct circle of pixels instead of whole image mask = lattice.get_circular_mask(lattice.D // 2) def gen_slice(R): _model = unparallelize(model) assert isinstance(_model, HetOnlyVAE) return _model.decode(lattice.coords[mask] @ R, z).view(B, -1) y = y.view(B, -1)[:, mask] if use_tilt: yt = yt.view(B, -1)[:, mask] gen_loss = 0.5 * F.mse_loss(gen_slice(rot), y) + 0.5 * F.mse_loss( gen_slice(tilt @ rot), yt ) else: gen_loss = F.mse_loss(gen_slice(rot), y) gen_loss.backward() optim.step() return gen_loss.item() def train( model: Union[DataParallel, HetOnlyVAE], lattice, ps, optim, L, minibatch, beta, beta_control=None, equivariance=None, enc_only=False, poses=None, ctf_params=None, use_amp=False, scaler=None, ): y, yt = minibatch use_tilt = yt is not None use_ctf = ctf_params is not None B = y.size(0) D = lattice.D ctf_i = None if use_ctf: freqs = lattice.freqs2d.unsqueeze(0).expand( B, *lattice.freqs2d.shape ) / ctf_params[:, 0].view(B, 1, 1) ctf_i = ctf.compute_ctf(freqs, *torch.split(ctf_params[:, 1:], 1, 1)).view( B, D, D ) # TODO: Center image? # We do this in pose-supervised train_vae if scaler is not None: amp_mode = torch.cuda.amp.autocast() else: amp_mode = contextlib.nullcontext() with amp_mode: # VAE inference of z model.train() optim.zero_grad() input_ = (y, yt) if use_tilt else (y,) if ctf_i is not None: input_ = (x * ctf_i.sign() for x in input_) # phase flip by the ctf _model = unparallelize(model) assert isinstance(_model, HetOnlyVAE) z_mu, z_logvar = _model.encode(*input_) z = _model.reparameterize(z_mu, z_logvar) lamb = eq_loss = None if equivariance is not None: lamb, equivariance_loss = equivariance eq_loss = equivariance_loss(y, z_mu) # pose inference if poses is not None: # use provided poses rot = poses[0] trans = poses[1] else: # pose search model.eval() with torch.no_grad(): rot, trans, _base_pose = ps.opt_theta_trans( y, z=z, images_tilt=None if enc_only else yt, ctf_i=ctf_i, ) model.train() # reconstruct circle of pixels instead of whole image mask = lattice.get_circular_mask(L) def gen_slice(R): slice_ = model(lattice.coords[mask] @ R, z).view(B, -1) if ctf_i is not None: slice_ *= ctf_i.view(B, -1)[:, mask] return slice_ def translate(img): img = lattice.translate_ht(img, trans.unsqueeze(1), mask) return img.view(B, -1) y = y.view(B, -1)[:, mask] if use_tilt: yt = yt.view(B, -1)[:, mask] y = translate(y) if use_tilt: yt = translate(yt) if use_tilt: gen_loss = 0.5 * F.mse_loss(gen_slice(rot), y) + 0.5 * F.mse_loss( gen_slice(bnb.tilt @ rot), yt # type: ignore # noqa: F821 ) else: gen_loss = F.mse_loss(gen_slice(rot), y) # latent loss kld = torch.mean( -0.5 * torch.sum(1 + z_logvar - z_mu.pow(2) - z_logvar.exp(), dim=1), dim=0 ) if torch.isnan(kld): logger.info(z_mu[0]) logger.info(z_logvar[0]) raise RuntimeError("KLD is nan") if beta_control is None: loss = gen_loss + beta * kld / mask.sum().float() else: loss = gen_loss + beta_control * (beta - kld) ** 2 / mask.sum().float() if loss is not None and eq_loss is not None: loss += lamb * eq_loss if use_amp and scaler is not None: scaler.scale(loss).backward() scaler.step(optim) scaler.update() else: loss.backward() optim.step() save_pose = [rot.detach().cpu().numpy()] save_pose.append(trans.detach().cpu().numpy()) return ( gen_loss.item(), kld.item(), loss.item(), eq_loss.item() if eq_loss else None, save_pose, ) def eval_z( model, lattice, data, batch_size, device, use_tilt=False, ctf_params=None, shuffler_size=0, seed=None, ): assert not model.training z_mu_all, z_logvar_all = list(), list() data_generator = dataset.make_dataloader( data, batch_size=batch_size, shuffler_size=shuffler_size, shuffle=False, seed=seed, ) for minibatch in data_generator: ind = minibatch["index"] y = minibatch["y"].to(device) yt = None if use_tilt: yt = minibatch["tilt"].to(device) B = len(ind) D = lattice.D c = None if ctf_params is not None: freqs = lattice.freqs2d.unsqueeze(0).expand( B, *lattice.freqs2d.shape ) / ctf_params[ind, 0].view(B, 1, 1) c = ctf.compute_ctf(freqs, *torch.split(ctf_params[ind, 1:], 1, 1)).view( B, D, D ) # if trans is not None: # y = lattice.translate_ht(y.view(B,-1), trans[ind].unsqueeze(1)).view(B,D,D) # if yt is not None: yt = lattice.translate_ht(yt.view(B,-1), trans[ind].unsqueeze(1)).view(B,D,D) input_ = (y, yt) if yt is not None else (y,) if c is not None: input_ = (x * c.sign() for x in input_) # phase flip by the ctf _model = unparallelize(model) assert isinstance(_model, HetOnlyVAE) z_mu, z_logvar = _model.encode(*input_) z_mu_all.append(z_mu.detach().cpu().numpy()) z_logvar_all.append(z_logvar.detach().cpu().numpy()) return np.vstack(z_mu_all), np.vstack(z_logvar_all) def save_checkpoint( model, lattice, optim, epoch, norm, search_pose, z_mu, z_logvar, out_mrc_dir, out_weights, out_z, out_poses, configs, ): """Save model weights, latent encoding z, and decoder volumes""" # save model weights torch.save( { "epoch": epoch, "model_state_dict": unparallelize(model).state_dict(), "optimizer_state_dict": optim.state_dict(), "search_pose": search_pose, "configs": configs, }, out_weights, ) # save z with open(out_z, "wb") as f: pickle.dump(z_mu, f) pickle.dump(z_logvar, f) with open(out_poses, "wb") as f: rot, trans = search_pose # When saving translations, save in box units (fractional) if isinstance(model, DataParallel): _model = model.module assert isinstance(_model, HetOnlyVAE) D = _model.lattice.D else: D = model.lattice.D pickle.dump((rot, trans / D), f) def save_config(args, dataset, lattice, model, out_config): dataset_args = dict( particles=args.particles, norm=dataset.norm, invert_data=args.invert_data, ind=args.ind, keepreal=args.use_real, window=args.window, window_r=args.window_r, datadir=args.datadir, ctf=args.ctf, ) if args.tilt is not None: dataset_args["particles_tilt"] = args.tilt lattice_args = dict(D=lattice.D, extent=lattice.extent, ignore_DC=lattice.ignore_DC) model_args = dict( qlayers=args.qlayers, qdim=args.qdim, players=args.players, pdim=args.pdim, zdim=args.zdim, encode_mode=args.encode_mode, enc_mask=args.enc_mask, pe_type=args.pe_type, feat_sigma=args.feat_sigma, pe_dim=args.pe_dim, domain=args.domain, activation=args.activation, ) config = dict( dataset_args=dataset_args, lattice_args=lattice_args, model_args=model_args ) cryodrgn.config.save(config, out_config) return config def sort_poses(poses): ind = [x[0] for x in poses] ind = np.concatenate(ind) rot = [x[1][0] for x in poses] rot = np.concatenate(rot) rot = rot[np.argsort(ind)] if len(poses[0][1]) == 2: trans = [x[1][1] for x in poses] trans = np.concatenate(trans) trans = trans[np.argsort(ind)] return (rot, trans) return (rot,) def main(args): if args.verbose: logger.setLevel(logging.DEBUG) t1 = dt.now() if args.outdir is not None and not os.path.exists(args.outdir): os.makedirs(args.outdir) logger.addHandler(logging.FileHandler(f"{args.outdir}/run.log")) if args.load == "latest": args.load, load_poses = utils.get_latest_checkpoint(args.outdir) if args.load_poses is None: args.load_poses = load_poses logger.info(" ".join(sys.argv)) logger.info(args) # set the random seed np.random.seed(args.seed) torch.manual_seed(args.seed) # set the device use_cuda = torch.cuda.is_available() device = torch.device("cuda" if use_cuda else "cpu") logger.info("Use cuda {}".format(use_cuda)) if not use_cuda: logger.warning("WARNING: No GPUs detected") # set beta schedule if args.beta is None: args.beta = 1.0 / args.zdim try: args.beta = float(args.beta) except ValueError: assert ( args.beta_control ), "Need to set beta control weight for schedule {}".format(args.beta) beta_schedule = get_beta_schedule(args.beta) # load index filter if args.ind is not None: logger.info("Filtering image dataset with {}".format(args.ind)) ind = pickle.load(open(args.ind, "rb")) else: ind = None # load dataset logger.info(f"Loading dataset from {args.particles}") if args.tilt is None: tilt = None args.use_real = args.encode_mode == "conv" else: assert args.encode_mode == "tilt" tilt = torch.tensor(utils.xrot(args.tilt_deg).astype(np.float32), device=device) data = dataset.ImageDataset( mrcfile=args.particles, norm=args.norm, invert_data=args.invert_data, ind=ind, window=args.window, keepreal=args.use_real, datadir=args.datadir, window_r=args.window_r, ) Nimg, D = data.N, data.D if args.encode_mode == "conv": assert D - 1 == 64, "Image size must be 64x64 for convolutional encoder" # load ctf if args.ctf is not None: logger.info("Loading ctf params from {}".format(args.ctf)) ctf_params = ctf.load_ctf_for_training(D - 1, args.ctf) if args.ind is not None: ctf_params = ctf_params[ind] assert ctf_params.shape == (Nimg, 8), ctf_params.shape ctf_params = torch.tensor(ctf_params, device=device) else: ctf_params = None lattice = Lattice(D, extent=0.5, device=device) if args.enc_mask is None: args.enc_mask = D // 2 if args.enc_mask > 0: assert args.enc_mask <= D // 2 enc_mask = lattice.get_circular_mask(args.enc_mask) in_dim = enc_mask.sum() elif args.enc_mask == -1: enc_mask = None in_dim = D**2 else: raise RuntimeError( "Invalid argument for encoder mask radius {}".format(args.enc_mask) ) model = make_model(args, lattice, enc_mask, in_dim) model.to(device) logger.info(model) logger.info( "{} parameters in model".format( sum(p.numel() for p in model.parameters() if p.requires_grad) ) ) equivariance_lambda = equivariance_loss = None if args.equivariance: assert args.equivariance > 0, "Regularization weight must be positive" equivariance_lambda = LinearSchedule( 0, args.equivariance, args.eq_start_it, args.eq_end_it ) equivariance_loss = EquivarianceLoss(model, D) optim = torch.optim.Adam(model.parameters(), lr=args.lr, weight_decay=args.wd) # Mixed precision training if args.amp: if args.batch_size % 8 != 0: logger.warning( f"Batch size {args.batch_size} not divisible by 8 " f"and thus not optimal for AMP training!" ) if (D - 1) % 8 != 0: logger.warning( f"Image size {D - 1} not divisible by 8 " f"and thus not optimal for AMP training!" ) if args.pdim % 8 != 0: logger.warning( f"Decoder hidden layer dimension {args.pdim} not divisible by 8 " f"and thus not optimal for AMP training!" ) # also check e.g. enc_mask dim? if args.qdim % 8 != 0: logger.warning( f"Decoder hidden layer dimension {args.qdim} not divisible by 8 " f"and thus not optimal for AMP training!" ) if args.zdim % 8 != 0: logger.warning( f"Z dimension {args.zdim} is not a multiple of 8 " "-- AMP training speedup is not optimized!" ) if in_dim % 8 != 0: logger.warning( f"Masked input image dimension {in_dim} is not a multiple of 8 " "-- AMP training speedup is not optimized!" ) scaler = torch.cuda.amp.GradScaler() else: scaler = None sorted_poses = [] if args.load: args.pretrain = 0 logger.info("Loading checkpoint from {}".format(args.load)) checkpoint = torch.load(args.load, weights_only=False) model.load_state_dict(checkpoint["model_state_dict"]) optim.load_state_dict(checkpoint["optimizer_state_dict"]) start_epoch = checkpoint["epoch"] + 1 if start_epoch > args.num_epochs: raise ValueError( f"If starting from a saved checkpoint at epoch {checkpoint['epoch']}, " f"the number of epochs to train must be greater than {args.num_epochs}!" ) model.train() if args.load_poses: rot, trans = utils.load_pkl(args.load_poses) assert np.all( trans <= 1 ), "ERROR: Old pose format detected. Translations must be in units of fraction of box." # Convert translations to pixel units to feed back to the model if isinstance(model, DataParallel): _model = model.module assert isinstance(_model, HetOnlyVAE) D = _model.lattice.D else: D = model.lattice.D sorted_poses = (rot, trans * D) else: start_epoch = 1 # parallelize if args.multigpu and torch.cuda.device_count() > 1: logger.info(f"Using {torch.cuda.device_count()} GPUs!") args.batch_size *= torch.cuda.device_count() logger.info(f"Increasing batch size to {args.batch_size}") model = DataParallel(model) elif args.multigpu: logger.warning( f"WARNING: --multigpu selected, but {torch.cuda.device_count()} GPUs detected" ) if args.pose_model_update_freq: if args.multigpu: raise NotImplementedError( "TODO: Implement pose model update with multiple GPUs" ) pose_model = make_model(args, lattice, enc_mask, in_dim) pose_model.to(device) pose_model.eval() else: pose_model = model # save configuration out_config = "{}/config.yaml".format(args.outdir) configs = save_config(args, data, lattice, model, out_config) ps = PoseSearch( pose_model, lattice, args.l_start, args.l_end, tilt, t_extent=args.t_extent, t_ngrid=args.t_ngrid, niter=args.niter, nkeptposes=args.nkeptposes, base_healpy=args.base_healpy, t_xshift=args.t_xshift, t_yshift=args.t_yshift, device=device, ) data_iterator = dataset.make_dataloader( data, batch_size=args.batch_size, shuffler_size=args.shuffler_size, seed=args.shuffle_seed, ) # pretrain decoder with random poses global_it = 0 logger.info("Using random poses for {} iterations".format(args.pretrain)) for batch in data_iterator: global_it += len(batch["index"]) batch = ( (batch["y"].to(device), None) if tilt is None else (batch["y"].to(device), batch["tilt"].to(device)) ) loss = pretrain(model, lattice, optim, batch, tilt=ps.tilt, zdim=args.zdim) if global_it % args.log_interval == 0: logger.info(f"[Pretrain Iteration {global_it}] loss={loss:4f}") if global_it >= args.pretrain: break # reset model after pretraining if args.reset_optim_after_pretrain: logger.info(">> Resetting optim after pretrain") optim = torch.optim.Adam(model.parameters(), lr=args.lr, weight_decay=args.wd) # training loop cc = 0 if args.pose_model_update_freq: pose_model.load_state_dict(model.state_dict()) for epoch in range(start_epoch, args.num_epochs + 1): t2 = dt.now() kld_accum = 0 gen_loss_accum = 0 loss_accum = 0 eq_loss_accum = 0 batch_it = 0 poses = [] L_model = lattice.D // 2 if args.l_ramp_epochs > 0: Lramp = args.l_start + int( (epoch - 1) / args.l_ramp_epochs * (args.l_end - args.l_start) ) ps.Lmin = min(Lramp, args.l_start) ps.Lmax = min(Lramp, args.l_end) if epoch < args.l_ramp_epochs and args.l_ramp_model: L_model = ps.Lmax if args.reset_model_every and (epoch - 2) % args.reset_model_every == 0: logger.info(">> Resetting model") model = make_model(args, lattice, enc_mask, in_dim) if args.reset_optim_every and (epoch - 2) % args.reset_optim_every == 0: logger.info(">> Resetting optim") optim = torch.optim.Adam( model.parameters(), lr=args.lr, weight_decay=args.wd ) if epoch % args.ps_freq != 1: logger.info("Using previous iteration poses") for batch in data_iterator: ind = batch["index"] ind_np = ind.cpu().numpy() batch = ( (batch["y"].to(device), None) if tilt is None else (batch["y"].to(device), batch["tilt"].to(device)) ) batch_it += len(batch[0]) global_it = Nimg * (epoch - 1) + batch_it lamb = None beta = beta_schedule(global_it) if equivariance_lambda is not None and equivariance_loss is not None: lamb = equivariance_lambda(global_it) equivariance_tuple = (lamb, equivariance_loss) else: equivariance_tuple = None # train the model p = None if epoch % args.ps_freq != 1: p = [torch.tensor(x[ind_np], device=device) for x in sorted_poses] # type: ignore cc += len(batch[0]) if args.pose_model_update_freq and cc > args.pose_model_update_freq: pose_model.load_state_dict(model.state_dict()) cc = 0 ctf_i = ctf_params[ind] if ctf_params is not None else None gen_loss, kld, loss, eq_loss, pose = train( model, lattice, ps, optim, L_model, batch, beta, args.beta_control, equivariance_tuple, enc_only=args.enc_only, poses=p, ctf_params=ctf_i, use_amp=args.amp, scaler=scaler, ) # logging poses.append((ind.cpu().numpy(), pose)) kld_accum += kld * len(ind) gen_loss_accum += gen_loss * len(ind) if args.equivariance: assert eq_loss is not None eq_loss_accum += eq_loss * len(ind) loss_accum += loss * len(ind) if batch_it % args.log_interval == 0: eq_log = ( f"equivariance={eq_loss:.4f}, lambda={lamb:.4f}, " if eq_loss is not None and lamb is not None else "" ) logger.info( f"# [Train Epoch: {epoch}/{args.num_epochs}] [{batch_it}/{Nimg} images] gen loss={gen_loss:.4f}, " f"kld={kld:.4f}, beta={beta:.4f}, {eq_log}loss={loss:.4f}" ) eq_log = ( "equivariance = {:.4f}, ".format(eq_loss_accum / Nimg) if args.equivariance else "" ) logger.info( "# =====> Epoch: {} Average gen loss = {:.4}, KLD = {:.4f}, {}total loss = {:.4f}; Finished in {}".format( epoch, gen_loss_accum / Nimg, kld_accum / Nimg, eq_log, loss_accum / Nimg, dt.now() - t2, ) ) sorted_poses = sort_poses(poses) if poses else None # save checkpoint if args.checkpoint and epoch % args.checkpoint == 0: out_mrc = "{}/reconstruct.{}.mrc".format(args.outdir, epoch) out_weights = "{}/weights.{}.pkl".format(args.outdir, epoch) out_poses = "{}/pose.{}.pkl".format(args.outdir, epoch) out_z = "{}/z.{}.pkl".format(args.outdir, epoch) model.eval() with torch.no_grad(): z_mu, z_logvar = eval_z( model, lattice, data, args.batch_size, device, use_tilt=tilt is not None, ctf_params=ctf_params, shuffler_size=args.shuffler_size, seed=args.shuffle_seed, ) save_checkpoint( model, lattice, optim, epoch, data.norm, sorted_poses, z_mu, z_logvar, out_mrc, out_weights, out_z, out_poses, configs, ) # save model weights and evaluate the model on 3D lattice model.eval() out_mrc = "{}/reconstruct".format(args.outdir) out_weights = "{}/weights.pkl".format(args.outdir) out_poses = "{}/pose.pkl".format(args.outdir) out_z = "{}/z.pkl".format(args.outdir) with torch.no_grad(): z_mu, z_logvar = eval_z( model, lattice, data, args.batch_size, device, use_tilt=tilt is not None, ctf_params=ctf_params, shuffler_size=args.shuffler_size, seed=args.shuffle_seed, ) save_checkpoint( model, lattice, optim, epoch, data.norm, sorted_poses, z_mu, z_logvar, out_mrc, out_weights, out_z, out_poses, configs, ) td = dt.now() - t1 epoch_avg = td / (args.num_epochs - start_epoch + 1) logger.info(f"Finished in {td} ({epoch_avg} per epoch)") if args.do_analysis: anlz_parser = argparse.ArgumentParser() add_analyze_args(anlz_parser) analyze_main(anlz_parser.parse_args([str(args.outdir), str(args.num_epochs)])) ================================================ FILE: cryodrgn/commands/abinit_homo_old.py ================================================ """Homogeneous neural net ab initio reconstruction with hierarchical pose optimization. Example usage ------------- $ cryodrgn abinit_homo particles.256.txt --ctf ctf.pkl --ind chosen-particles.pkl \ -o cryodrgn-out/256_abinit-homo """ import argparse import os import pickle import sys import contextlib from datetime import datetime as dt import logging import numpy as np import torch import torch.nn as nn import torch.nn.functional as F from cryodrgn import ctf, dataset, lie_tools, models, utils from cryodrgn.lattice import Lattice from cryodrgn.pose_search import PoseSearch from cryodrgn.source import write_mrc import cryodrgn.config logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument( "particles", type=os.path.abspath, help="Input particles (.mrcs, .star, .cs, or .txt)", ) parser.add_argument( "-o", "--outdir", type=os.path.abspath, required=True, help="Output directory to save model", ) parser.add_argument( "--ctf", metavar="pkl", type=os.path.abspath, help="CTF parameters (.pkl)" ) parser.add_argument( "--norm", type=float, nargs=2, default=None, help="Data normalization as shift, 1/scale (default: mean, std of dataset)", ) parser.add_argument("--load", help="Initialize training from a checkpoint") parser.add_argument( "--load-poses", type=os.path.abspath, help="Initialize training from a checkpoint", ) parser.add_argument( "--checkpoint", type=int, default=1, help="Checkpointing interval in N_EPOCHS (default: %(default)s)", ) parser.add_argument( "--log-interval", type=int, default=1000, help="Logging interval in N_IMGS (default: %(default)s)", ) parser.add_argument( "-v", "--verbose", action="store_true", help="Increase verbosity" ) parser.add_argument( "--seed", type=int, default=np.random.randint(0, 100000), help="Random seed" ) parser.add_argument( "--shuffle-seed", type=int, default=None, help="Random seed for data shuffling", ) parser.add_argument( "--uninvert-data", dest="invert_data", action="store_false", help="Do not invert data sign", ) parser.add_argument( "--no-window", dest="window", action="store_false", help="Turn off real space windowing of dataset", ) parser.add_argument( "--window-r", type=float, default=0.85, help="Windowing radius (default: %(default)s)", ) parser.add_argument( "--ind", type=os.path.abspath, help="Filter particle stack by these indices" ) parser.add_argument( "--datadir", type=os.path.abspath, help="Path prefix to particle stack if loading relative paths from a .star or .cs file", ) parser.add_argument( "--lazy", action="store_true", help="Lazy loading if full dataset is too large to fit in memory", ) parser.add_argument( "--shuffler-size", type=int, default=0, help="If non-zero, will use a data shuffler for faster lazy data loading.", ) group = parser.add_argument_group("Tilt series") group.add_argument("--tilt", help="Particle stack file (.mrcs)") group.add_argument( "--tilt-deg", type=float, default=45, help="X-axis tilt offset in degrees (default: %(default)s)", ) group = parser.add_argument_group("Training parameters") group.add_argument( "--t-extent", type=float, default=10, help="+/- pixels to search over translations (default: %(default)s)", ) group.add_argument( "--t-ngrid", type=float, default=7, help="Initial grid size for translations (default: %(default)s)", ) group.add_argument( "--t-xshift", type=float, default=0, help="X-axis translation shift (default: %(default)s)", ) group.add_argument( "--t-yshift", type=float, default=0, help="Y-axis translation shift (default: %(default)s)", ) group.add_argument( "--no-trans", action="store_true", help="Don't search over translations" ) group.add_argument( "--pretrain", type=int, default=10000, help="Number of initial iterations with random poses (default: %(default)s)", ) group.add_argument( "--ps-freq", type=int, default=5, help="Frequency of pose inference (default: every %(default)s epochs)", ) group.add_argument( "-n", "--num-epochs", type=int, default=30, help="Number of training epochs (default: %(default)s)", ) group.add_argument( "-b", "--batch-size", type=int, default=16, help="Minibatch size (default: %(default)s)", ) group.add_argument( "--wd", type=float, default=0, help="Weight decay in Adam optimizer (default: %(default)s)", ) group.add_argument( "--lr", type=float, default=1e-4, help="Learning rate in Adam optimizer (default: %(default)s)", ) group.add_argument( "--reset-model-every", type=int, help="If set, reset the model every N epochs" ) group.add_argument( "--reset-optim-every", type=int, help="If set, reset the optimizer every N epochs", ) group.add_argument( "--reset-optim-after-pretrain", type=int, help="If set, reset the optimizer every N epochs", ) group.add_argument( "--no-amp", action="store_false", dest="amp", help="Do not use mixed-precision training for accelerating training", ) group = parser.add_argument_group("Pose search parameters") group.add_argument( "--l-start", type=int, default=12, help="Starting L radius (default: %(default)s)", ) group.add_argument( "--l-end", type=int, default=32, help="End L radius (default: %(default)s)" ) group.add_argument( "--niter", type=int, default=4, help="Number of iterations of grid subdivision (default: %(default)s)", ) group.add_argument( "--l-ramp-epochs", type=int, default=25, help="Number of epochs to ramp up to --l-end (default: %(default)s)", ) group.add_argument( "--probabilistic", action="store_true", help="Use probabilistic bound" ) group.add_argument( "--nkeptposes", type=int, default=8, help="Number of poses to keep at each refinement interation " "during branch and bound (default: %(default)s)", ) group.add_argument( "--base-healpy", type=int, default=2, help="Base healpy grid for pose search. Higher means exponentially higher " "resolution (default: %(default)s)", ) group.add_argument( "--pose-model-update-freq", type=int, help="If set, only update the model used for pose search every N examples", ) group = parser.add_argument_group("Network Architecture") group.add_argument( "--layers", type=int, default=3, help="Number of hidden layers (default: %(default)s)", ) group.add_argument( "--dim", type=int, default=256, help="Number of nodes in hidden layers (default: %(default)s)", ) group.add_argument( "--l-extent", type=float, default=0.5, help="Coordinate lattice size (if not using positional encoding) " "(default: %(default)s)", ) group.add_argument( "--pe-type", choices=( "geom_ft", "geom_full", "geom_lowf", "geom_nohighf", "linear_lowf", "gaussian", "none", ), default="gaussian", help="Type of positional encoding (default: %(default)s)", ) group.add_argument( "--pe-dim", type=int, help="Num frequencies in positional encoding (default: D/2)", ) group.add_argument( "--domain", choices=("hartley", "fourier"), default="hartley", help="Volume decoder representation (default: %(default)s)", ) group.add_argument( "--activation", choices=("relu", "leaky_relu"), default="relu", help="Activation (default: %(default)s)", ) group.add_argument( "--feat-sigma", type=float, default=0.5, help="Scale for random Gaussian features (default: %(default)s)", ) def save_checkpoint( model, lattice, pose, optim, epoch, norm, Apix, out_mrc, out_weights, out_poses ): model.eval() vol = model.eval_volume(lattice.coords, lattice.D, lattice.extent, norm) write_mrc(out_mrc, vol, Apix=Apix) torch.save( { "norm": norm, "epoch": epoch, "model_state_dict": model.state_dict(), "optimizer_state_dict": optim.state_dict(), }, out_weights, ) with open(out_poses, "wb") as f: rot, trans = pose # When saving translations, save in box units (fractional) pickle.dump((rot, trans / model.D), f) def pretrain(model, lattice, optim, batch, tilt=None): y, yt = batch B = y.size(0) model.train() optim.zero_grad() mask = lattice.get_circular_mask(lattice.D // 2) def gen_slice(R): slice_ = model(lattice.coords[mask] @ R) return slice_.view(B, -1) rot = lie_tools.random_rotmat(B, device=y.device) y = y.view(B, -1)[:, mask] if tilt is not None: yt = yt.view(B, -1)[:, mask] loss = 0.5 * F.mse_loss(gen_slice(rot), y) + 0.5 * F.mse_loss( gen_slice(tilt @ rot), yt ) else: loss = F.mse_loss(gen_slice(rot), y) loss.backward() optim.step() return loss.item() def sort_poses(pose): ind = [x[0] for x in pose] ind = np.concatenate(ind) rot = [x[1][0] for x in pose] rot = np.concatenate(rot) rot = rot[np.argsort(ind)] if len(pose[0][1]) == 2: trans = [x[1][1] for x in pose] trans = np.concatenate(trans) trans = trans[np.argsort(ind)] return (rot, trans) return (rot,) def sort_base_poses(pose): ind, data = zip(*pose) ind = np.concatenate(ind) data = np.concatenate(data) return data[np.argsort(ind)] def train( model, lattice, ps, optim, batch, tilt_rot=None, no_trans=False, poses=None, base_pose=None, ctf_params=None, use_amp=False, scaler=None, ): y, yt = batch B = y.size(0) D = lattice.D ctf_i = None if ctf_params is not None: freqs = lattice.freqs2d.unsqueeze(0).expand( B, *lattice.freqs2d.shape ) / ctf_params[:, 0].view(B, 1, 1) ctf_i = ctf.compute_ctf(freqs, *torch.split(ctf_params[:, 1:], 1, 1)).view( B, D, D ) if scaler is not None: amp_mode = torch.cuda.amp.autocast() else: amp_mode = contextlib.nullcontext() with amp_mode: # pose inference if poses is not None: rot = poses[0] if not no_trans: trans = poses[1] else: # BNB model.eval() with torch.no_grad(): rot, trans, base_pose = ps.opt_theta_trans( y, images_tilt=yt, init_poses=base_pose, ctf_i=ctf_i ) base_pose = base_pose.detach().cpu().numpy() # reconstruct circle of pixels instead of whole image mask = lattice.get_circular_mask(lattice.D // 2) # mask = lattice.get_circular_mask(ps.Lmax) def gen_slice(R): slice_ = model(lattice.coords[mask] @ R).view(B, -1) if ctf_i is not None: slice_ *= ctf_i.view(B, -1)[:, mask] return slice_ def translate(img): img = lattice.translate_ht(img, trans.unsqueeze(1), mask) return img.view(B, -1) # Train model model.train() optim.zero_grad() y = y.view(B, -1)[:, mask] if tilt_rot is not None: yt = yt.view(B, -1)[:, mask] if not no_trans: y = translate(y) if tilt_rot is not None: yt = translate(yt) if tilt_rot is not None: loss = 0.5 * F.mse_loss(gen_slice(rot), y) + 0.5 * F.mse_loss( gen_slice(tilt_rot @ rot), yt ) else: loss = F.mse_loss(gen_slice(rot), y) if use_amp and scaler is not None: scaler.scale(loss).backward() scaler.step(optim) scaler.update() else: loss.backward() optim.step() save_pose = [rot.detach().cpu().numpy()] if not no_trans: save_pose.append(trans.detach().cpu().numpy()) return loss.item(), save_pose, base_pose def make_model(args, D: int): activation = {"relu": nn.ReLU, "leaky_relu": nn.LeakyReLU}[args.activation] return models.get_decoder( 3, D, args.layers, args.dim, args.domain, args.pe_type, enc_dim=args.pe_dim, activation=activation, feat_sigma=args.feat_sigma, ) def save_config(args, dataset, lattice, out_config): dataset_args = dict( particles=args.particles, norm=dataset.norm, invert_data=args.invert_data, ind=args.ind, window=args.window, window_r=args.window_r, datadir=args.datadir, ctf=args.ctf, ) if args.tilt is not None: dataset_args["particles_tilt"] = args.tilt lattice_args = dict(D=lattice.D, extent=lattice.extent, ignore_DC=lattice.ignore_DC) model_args = dict( qlayers=args.layers, qdim=args.dim, pe_type=args.pe_type, feat_sigma=args.feat_sigma, pe_dim=args.pe_dim, domain=args.domain, activation=args.activation, ) config = dict( dataset_args=dataset_args, lattice_args=lattice_args, model_args=model_args ) cryodrgn.config.save(config, out_config) def main(args: argparse.Namespace) -> None: if args.verbose: logger.setLevel(logging.DEBUG) t1 = dt.now() if not os.path.exists(args.outdir): os.makedirs(args.outdir) logger.addHandler(logging.FileHandler(f"{args.outdir}/run.log")) if args.load == "latest": args.load, load_poses = utils.get_latest_checkpoint(args.outdir) if args.load_poses is None: args.load_poses = load_poses logger.info(" ".join(sys.argv)) logger.info(args) # set the random seed np.random.seed(args.seed) torch.manual_seed(args.seed) # set the device use_cuda = torch.cuda.is_available() device = torch.device("cuda" if use_cuda else "cpu") logger.info("Use cuda {}".format(use_cuda)) if not use_cuda: logger.warning("WARNING: No GPUs detected") # load the particles if args.ind is not None: logger.info("Filtering image dataset with {}".format(args.ind)) ind = utils.load_pkl(args.ind) else: ind = None if args.tilt is None: tilt = None else: tilt = torch.tensor(utils.xrot(args.tilt_deg).astype(np.float32), device=device) data = dataset.ImageDataset( mrcfile=args.particles, lazy=args.lazy, norm=args.norm, invert_data=args.invert_data, ind=ind, window=args.window, datadir=args.datadir, window_r=args.window_r, ) D, Nimg = data.D, data.N # load ctf if args.ctf is not None: logger.info("Loading ctf params from {}".format(args.ctf)) ctf_params = ctf.load_ctf_for_training(D - 1, args.ctf) if ind is not None: ctf_params = ctf_params[ind] assert ctf_params.shape == (Nimg, 8) ctf_params = torch.tensor(ctf_params, device=device) else: ctf_params = None Apix = ctf_params[0, 0] if ctf_params is not None else 1 # instantiate model lattice = Lattice(D, extent=0.5, device=device) model = make_model(args, D) model.to(device) if args.pose_model_update_freq: pose_model = make_model(args, D) pose_model.to(device) pose_model.eval() else: pose_model = model # save configuration save_config(args, data, lattice, os.path.join(args.outdir, "config.yaml")) if args.no_trans: raise NotImplementedError() else: ps = PoseSearch( pose_model, lattice, args.l_start, args.l_end, tilt, t_extent=args.t_extent, t_ngrid=args.t_ngrid, niter=args.niter, nkeptposes=args.nkeptposes, base_healpy=args.base_healpy, t_xshift=args.t_xshift, t_yshift=args.t_yshift, device=device, ) logger.info(model) logger.info( "{} parameters in model".format( sum(p.numel() for p in model.parameters() if p.requires_grad) ) ) optim = torch.optim.Adam(model.parameters(), lr=args.lr, weight_decay=args.wd) # Mixed precision training if args.amp: if args.batch_size % 8 != 0: logger.warning( f"Batch size {args.batch_size} not divisible by 8 " f"and thus not optimal for AMP training!" ) if (D - 1) % 8 != 0: logger.warning( f"Image size {D - 1} not divisible by 8 " f"and thus not optimal for AMP training!" ) if args.dim % 8 != 0: logger.warning( f"Hidden layer dimension {args.dim} not divisible by 8 " f"and thus not optimal for AMP training!" ) scaler = torch.cuda.amp.GradScaler() else: scaler = None sorted_poses = [] if args.load: args.pretrain = 0 logger.info("Loading checkpoint from {}".format(args.load)) checkpoint = torch.load(args.load, weights_only=False) model.load_state_dict(checkpoint["model_state_dict"]) optim.load_state_dict(checkpoint["optimizer_state_dict"]) start_epoch = checkpoint["epoch"] + 1 if start_epoch > args.num_epochs: raise ValueError( f"If starting from a saved checkpoint at epoch {checkpoint['epoch']}, " f"the number of epochs to train must be greater than {args.num_epochs}!" ) model.train() if args.load_poses: rot, trans = utils.load_pkl(args.load_poses) assert np.all( trans <= 1 ), "ERROR: Old pose format detected. Translations must be in units of fraction of box." # Convert translations to pixel units to feed back to the model sorted_poses = (rot, trans * model.D) # sorted_base_poses = None # TODO: need to save base_poses if we are going to use it else: start_epoch = 1 data_iterator = dataset.make_dataloader( data, batch_size=args.batch_size, shuffler_size=args.shuffler_size, seed=args.shuffle_seed, ) # pretrain decoder with random poses global_it = 0 logger.info("Using random poses for {} iterations".format(args.pretrain)) for batch in data_iterator: global_it += len(batch["index"]) batch = ( (batch["y"].to(device), None) if tilt is None else (batch["y"].to(device), batch["tilt"].to(device)) ) loss = pretrain(model, lattice, optim, batch, tilt=ps.tilt) if global_it % args.log_interval < args.batch_size: logger.info(f"[Pretrain Iteration {global_it}] loss={loss:4f}") if global_it >= args.pretrain: break out_mrc = "{}/pretrain.reconstruct.mrc".format(args.outdir) model.eval() vol = model.eval_volume(lattice.coords, lattice.D, lattice.extent, tuple(data.norm)) write_mrc(out_mrc, vol) # reset model after pretraining if args.reset_optim_after_pretrain: logger.info(">> Resetting optim after pretrain") optim = torch.optim.Adam(model.parameters(), lr=args.lr, weight_decay=args.wd) # training loop cc = 0 if args.pose_model_update_freq: pose_model.load_state_dict(model.state_dict()) for epoch in range(start_epoch, args.num_epochs + 1): t2 = dt.now() batch_it = 0 loss_accum = 0 poses, base_poses = [], [] if args.l_ramp_epochs > 0: Lramp = args.l_start + int( (epoch - 1) / args.l_ramp_epochs * (args.l_end - args.l_start) ) ps.Lmin = min(Lramp, args.l_start) ps.Lmax = min(Lramp, args.l_end) if args.reset_model_every and (epoch - 2) % args.reset_model_every == 0: logger.info(">> Resetting model") model = make_model(args, D) if args.reset_optim_every and (epoch - 2) % args.reset_optim_every == 0: logger.info(">> Resetting optim") optim = torch.optim.Adam( model.parameters(), lr=args.lr, weight_decay=args.wd ) if epoch % args.ps_freq != 1: logger.info("Using previous iteration poses") for batch in data_iterator: ind = batch["index"] ind_np = ind.cpu().numpy() batch = ( (batch["y"].to(device), None) if tilt is None else (batch["y"].to(device), batch["tilt"].to(device)) ) batch_it += len(batch[0]) # train the model if epoch % args.ps_freq != 1: p = [torch.tensor(x[ind_np], device=device) for x in sorted_poses] # type: ignore # bp = sorted_base_poses[ind_np] bp = None else: p, bp = None, None cc += len(batch[0]) if args.pose_model_update_freq and cc > args.pose_model_update_freq: pose_model.load_state_dict(model.state_dict()) cc = 0 c = ctf_params[ind] if ctf_params is not None else None loss_item, pose, base_pose = train( model, lattice, ps, optim, batch, tilt, args.no_trans, poses=p, base_pose=bp, ctf_params=c, use_amp=args.amp, scaler=scaler, ) poses.append((ind.cpu().numpy(), pose)) base_poses.append((ind_np, base_pose)) # logging loss_accum += loss_item * len(batch[0]) if batch_it % args.log_interval < args.batch_size: logger.info( "# [Train Epoch: {}/{}] [{}/{} images] loss={:.4f}".format( epoch, args.num_epochs, batch_it, Nimg, loss_item ) ) logger.info( "# =====> Epoch: {} Average loss = {:.4}; Finished in {}".format( epoch, loss_accum / Nimg, dt.now() - t2 ) ) # sort pose sorted_poses = sort_poses(poses) if poses else None # sorted_base_poses = sort_base_poses(base_poses) if args.checkpoint and epoch % args.checkpoint == 0: out_mrc = "{}/reconstruct.{}.mrc".format(args.outdir, epoch) out_weights = "{}/weights.{}.pkl".format(args.outdir, epoch) out_poses = "{}/pose.{}.pkl".format(args.outdir, epoch) save_checkpoint( model, lattice, sorted_poses, optim, epoch, data.norm, Apix, out_mrc, out_weights, out_poses, ) # save model weights and evaluate the model on 3D lattice out_mrc = "{}/reconstruct.mrc".format(args.outdir) out_weights = "{}/weights.pkl".format(args.outdir) out_poses = "{}/pose.pkl".format(args.outdir) save_checkpoint( model, lattice, sorted_poses, optim, epoch, data.norm, Apix, out_mrc, out_weights, out_poses, ) td = dt.now() - t1 epoch_avg = td / (args.num_epochs - start_epoch + 1) logger.info(f"Finished in {td} ({epoch_avg} per epoch)") ================================================ FILE: cryodrgn/commands/analyze.py ================================================ """Visualize latent space and generate volumes from a trained cryoDRGN model. Example usage ------------- $ cryodrgn analyze my_workdir 50 # Generate more samples $ cryodrgn analyze my_workdir 50 --ksample 50 # Low pass filter and crop output volumes $ cryodrgn analyze my_workdir 50 --low-pass 4 --crop 96 See also -------- `cryodrgn graph_traversal` and `cryodrgn direct_traversal` for making longer movies `cryodrgn_utils select_clusters` for selecting (kmeans) cluster indices """ import argparse import os import os.path import shutil from datetime import datetime as dt import logging import nbformat import matplotlib import matplotlib.pyplot as plt import numpy as np import seaborn as sns from cryodrgn import analysis, utils, config from cryodrgn.analysis_drgnai import ModelAnalyzer from cryodrgn import _ROOT as CRYODRGN_ROOT logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument( "workdir", type=os.path.abspath, help="Directory with cryoDRGN results" ) parser.add_argument( "epoch", type=int, help="Epoch number N to analyze (1-based indexing, corresponding to z.N.pkl, weights.N.pkl)", ) parser.add_argument("--device", type=int, help="Optionally specify CUDA device") parser.add_argument( "-o", "--outdir", help="Output directory for analysis results (default: [workdir]/analyze.[epoch])", ) parser.add_argument( "--skip-vol", action="store_true", help="Skip generation of volumes" ) parser.add_argument("--skip-umap", action="store_true", help="Skip running UMAP") group = parser.add_argument_group("Modify number of volumes to generate") group.add_argument( "--pc", type=int, default=2, help="Number of principal component traversals to generate (default: %(default)s)", ) parser.add_argument( "--n-per-pc", type=int, default=10, help="Number of samples of the latent reconstruction space to take along each principal component axis (default: %(default)s)", ) group.add_argument( "--ksample", type=int, default=20, help="Number of kmeans samples to generate (default: %(default)s)", ) group = parser.add_argument_group("Volume post-processing") group.add_argument( "--Apix", type=float, help="Pixel size to add to .mrc header (default is to infer from ctf.pkl file else 1)", ) group.add_argument( "--flip", action="store_true", help="Flip handedness of output volumes" ) group.add_argument( "--invert", action="store_true", help="Invert contrast of output volumes" ) group.add_argument( "-d", "--downsample", type=int, help="Downsample volumes to this box size (pixels)", ) group.add_argument( "--low-pass", type=float, help="Low-pass filter resolution in Angstroms" ) group.add_argument( "--crop", type=int, help="crop volume to this box size after downsampling or low-pass filtering (pixels)", ) group.add_argument( "--vol-start-index", type=int, default=1, help="Default value of start index for volume generation (default: %(default)s)", ) def analyze_z1(z, outdir, vg, n_per_pc=10): """Plotting and volume generation for 1D z""" assert z.shape[1] == 1 z = z.reshape(-1) N = len(z) plt.figure(1) plt.scatter(np.arange(N), z, alpha=0.1, s=2) plt.xlabel("particle") plt.ylabel("z") plt.savefig(f"{outdir}/z.png") plt.figure(2) sns.distplot(z) plt.xlabel("z") plt.savefig(f"{outdir}/z_hist.png") ztraj = np.percentile(z, np.linspace(5, 95, n_per_pc)) vg.gen_volumes(outdir, ztraj) def analyze_zN( z, outdir, vg, workdir, epoch, skip_umap=False, num_pcs=2, num_ksamples=20, vol_start_index=1, n_per_pc=10, ): zdim = z.shape[1] # Principal component analysis logger.info("Performing principal component analysis...") pc, pca = analysis.run_pca(z) logger.info("Generating volumes...") for i in range(num_pcs): start, end = np.percentile(pc[:, i], (5, 95)) z_pc = analysis.get_pc_traj(pca, z.shape[1], n_per_pc, i + 1, start, end) vg.gen_volumes(f"{outdir}/pc{i+1}", z_pc) # kmeans clustering logger.info("K-means clustering...") K = num_ksamples kmeans_labels, centers = analysis.cluster_kmeans(z, K) centers, centers_ind = analysis.get_nearest_point(z, centers) if not os.path.exists(f"{outdir}/kmeans{K}"): os.mkdir(f"{outdir}/kmeans{K}") utils.save_pkl(kmeans_labels, f"{outdir}/kmeans{K}/labels.pkl") np.savetxt(f"{outdir}/kmeans{K}/centers.txt", centers) np.savetxt(f"{outdir}/kmeans{K}/centers_ind.txt", centers_ind, fmt="%d") logger.info("Generating volumes...") vg.gen_volumes(f"{outdir}/kmeans{K}", centers) # UMAP -- slow step, but we can load from file if we've already ran it umap_emb = None if zdim > 2 and not skip_umap: umap_fl = os.path.join(outdir, "umap.pkl") if not os.path.exists(umap_fl): logger.info("Running UMAP...") umap_emb = analysis.run_umap(z) utils.save_pkl(umap_emb, umap_fl) else: logger.info(f"Loading existing UMAP embeddings from {umap_fl}...") umap_emb = utils.load_pkl(umap_fl) # Make some plots logger.info("Generating plots...") # Plot learning curve loss = analysis.parse_loss(f"{workdir}/run.log") plt.figure(figsize=(4, 4)) plt.plot(loss) plt.xlabel("Epoch") plt.ylabel("Loss") plt.axvline(x=epoch, linestyle="--", color="black", label=f"Epoch {epoch}") plt.legend() plt.tight_layout() plt.savefig(f"{outdir}/learning_curve_epoch{epoch}.png") plt.close() def plt_pc_labels(x=0, y=1): plt.xlabel(f"PC{x+1} ({pca.explained_variance_ratio_[x]:.2f})") plt.ylabel(f"PC{y+1} ({pca.explained_variance_ratio_[y]:.2f})") def plt_pc_labels_jointplot(g, x=0, y=1): g.ax_joint.set_xlabel(f"PC{x+1} ({pca.explained_variance_ratio_[x]:.2f})") g.ax_joint.set_ylabel(f"PC{y+1} ({pca.explained_variance_ratio_[y]:.2f})") def plt_umap_labels(): plt.xticks([]) plt.yticks([]) plt.xlabel("UMAP1") plt.ylabel("UMAP2") def plt_umap_labels_jointplot(g): g.ax_joint.set_xlabel("UMAP1") g.ax_joint.set_ylabel("UMAP2") # PCA -- Style 1 -- Scatter plt.figure(figsize=(4, 4)) plt.scatter(pc[:, 0], pc[:, 1], alpha=0.1, s=1, rasterized=True) plt_pc_labels() plt.tight_layout() plt.savefig(f"{outdir}/z_pca.png") plt.close() # PCA -- Style 2 -- Scatter, with marginals g = sns.jointplot(x=pc[:, 0], y=pc[:, 1], alpha=0.1, s=1, rasterized=True, height=4) plt_pc_labels_jointplot(g) plt.tight_layout() plt.savefig(f"{outdir}/z_pca_marginals.png") plt.close() # PCA -- Style 3 -- Hexbin try: g = sns.jointplot(x=pc[:, 0], y=pc[:, 1], height=4, kind="hex") plt_pc_labels_jointplot(g) plt.tight_layout() plt.savefig(f"{outdir}/z_pca_hexbin.png") plt.close() except ZeroDivisionError: print("Data too small to produce hexbins!") if umap_emb is not None: # Style 1 -- Scatter plt.figure(figsize=(4, 4)) plt.scatter(umap_emb[:, 0], umap_emb[:, 1], alpha=0.1, s=1, rasterized=True) plt_umap_labels() plt.tight_layout() plt.savefig(f"{outdir}/umap.png") plt.close() # Style 2 -- Scatter with marginal distributions try: g = sns.jointplot( x=umap_emb[:, 0], y=umap_emb[:, 1], alpha=0.1, s=1, rasterized=True, height=4, ) plt_umap_labels_jointplot(g) plt.tight_layout() plt.savefig(f"{outdir}/umap_marginals.png") plt.close() except ZeroDivisionError: logger.warning("Data too small for marginal distribution scatterplots!") # Style 3 -- Hexbin / heatmap try: g = sns.jointplot(x=umap_emb[:, 0], y=umap_emb[:, 1], kind="hex", height=4) plt_umap_labels_jointplot(g) plt.tight_layout() plt.savefig(f"{outdir}/umap_hexbin.png") plt.close() except ZeroDivisionError: logger.warning("Data too small to generate UMAP hexbins!") # Plot kmeans sample points colors = analysis._get_chimerax_colors(K) analysis.scatter_annotate( pc[:, 0], pc[:, 1], centers_ind=centers_ind, annotate=True, labels=np.arange(len(centers)) + vol_start_index, colors=colors, ) plt_pc_labels() plt.tight_layout() plt.savefig(f"{outdir}/kmeans{K}/z_pca.png") plt.close() try: g = analysis.scatter_annotate_hex( pc[:, 0], pc[:, 1], centers_ind=centers_ind, annotate=True, labels=np.arange(len(centers)) + vol_start_index, colors=colors, ) except ZeroDivisionError: logger.warning("Data too small to generate PCA annotated hexes!") plt_pc_labels_jointplot(g) plt.tight_layout() plt.savefig(f"{outdir}/kmeans{K}/z_pca_hex.png") plt.close() if umap_emb is not None: analysis.scatter_annotate( umap_emb[:, 0], umap_emb[:, 1], centers_ind=centers_ind, annotate=True, colors=colors, ) plt_umap_labels() plt.tight_layout() plt.savefig(f"{outdir}/kmeans{K}/umap.png") plt.close() try: g = analysis.scatter_annotate_hex( umap_emb[:, 0], umap_emb[:, 1], centers_ind=centers_ind, annotate=True, labels=np.arange(len(centers)) + vol_start_index, colors=colors, ) plt_umap_labels_jointplot(g) plt.tight_layout() plt.savefig(f"{outdir}/kmeans{K}/umap_hex.png") plt.close() except ZeroDivisionError: logger.warning("Data too small to generate UMAP annotated hexes!") # Plot PC trajectories for i in range(num_pcs): start, end = np.percentile(pc[:, i], (5, 95)) z_pc = analysis.get_pc_traj(pca, z.shape[1], n_per_pc, i + 1, start, end) if umap_emb is not None: # UMAP, colored by PCX analysis.scatter_color( umap_emb[:, 0], umap_emb[:, 1], pc[:, i], label=f"PC{i+1}", ) plt_umap_labels() plt.tight_layout() plt.savefig(f"{outdir}/pc{i+1}/umap.png") plt.close() # UMAP, with PC traversal z_pc_on_data, pc_ind = analysis.get_nearest_point(z, z_pc) dists = ((z_pc_on_data - z_pc) ** 2).sum(axis=1) ** 0.5 if np.any(dists > 2): logger.warning( f"Warning: PC{i+1} point locations in UMAP plot may be inaccurate" ) plt.figure(figsize=(4, 4)) plt.scatter( umap_emb[:, 0], umap_emb[:, 1], alpha=0.05, s=1, rasterized=True ) plt.scatter( umap_emb[pc_ind, 0], umap_emb[pc_ind, 1], c="cornflowerblue", edgecolor="black", ) plt_umap_labels() plt.tight_layout() plt.savefig(f"{outdir}/pc{i+1}/umap_traversal.png") plt.close() # UMAP, with PC traversal, connected plt.figure(figsize=(4, 4)) plt.scatter( umap_emb[:, 0], umap_emb[:, 1], alpha=0.05, s=1, rasterized=True ) plt.plot(umap_emb[pc_ind, 0], umap_emb[pc_ind, 1], "--", c="k") plt.scatter( umap_emb[pc_ind, 0], umap_emb[pc_ind, 1], c="cornflowerblue", edgecolor="black", ) plt_umap_labels() plt.tight_layout() plt.savefig(f"{outdir}/pc{i+1}/umap_traversal_connected.png") plt.close() # `n_per_pc` points, from 5th to 95th percentile of PC1 values t = np.linspace(start, end, n_per_pc, endpoint=True) plt.figure(figsize=(4, 4)) if i > 0 and i == num_pcs - 1: plt.scatter(pc[:, i - 1], pc[:, i], alpha=0.1, s=1, rasterized=True) plt.scatter(np.zeros(n_per_pc), t, c="cornflowerblue", edgecolor="white") plt_pc_labels(i - 1, i) else: plt.scatter(pc[:, i], pc[:, i + 1], alpha=0.1, s=1, rasterized=True) plt.scatter(t, np.zeros(n_per_pc), c="cornflowerblue", edgecolor="white") plt_pc_labels(i, i + 1) plt.tight_layout() plt.savefig(f"{outdir}/pc{i+1}/pca_traversal.png") plt.close() if i > 0 and i == num_pcs - 1: g = sns.jointplot( x=pc[:, i - 1], y=pc[:, i], alpha=0.1, s=1, rasterized=True, height=4 ) g.ax_joint.scatter( np.zeros(n_per_pc), t, c="cornflowerblue", edgecolor="white" ) plt_pc_labels_jointplot(g, i - 1, i) else: g = sns.jointplot( x=pc[:, i], y=pc[:, i + 1], alpha=0.1, s=1, rasterized=True, height=4 ) g.ax_joint.scatter( t, np.zeros(n_per_pc), c="cornflowerblue", edgecolor="white" ) plt_pc_labels_jointplot(g) plt.tight_layout() plt.savefig(f"{outdir}/pc{i+1}/pca_traversal_hex.png") plt.close() class VolumeGenerator: """Helper class to call analysis.gen_volumes""" def __init__(self, weights, config, vol_args={}, skip_vol=False): self.weights = weights self.config = config self.vol_args = vol_args self.skip_vol = skip_vol def gen_volumes(self, outdir, z_values): if self.skip_vol: return os.makedirs(outdir, exist_ok=True) zfile = f"{outdir}/z_values.txt" np.savetxt(zfile, z_values) analysis.gen_volumes(self.weights, self.config, zfile, outdir, **self.vol_args) def main(args: argparse.Namespace) -> None: workdir = args.workdir if not os.path.exists(workdir): raise FileNotFoundError(f"cryoDRGN output directory {workdir} not found!") cfg = ( f"{workdir}/config.yaml" if os.path.exists(f"{workdir}/config.yaml") else f"{workdir}/config.pkl" ) configs = config.load(cfg) if args.Apix: use_apix = args.Apix # find A/px from CTF if not given else: if configs["dataset_args"]["ctf"]: ctf_params = utils.load_pkl(configs["dataset_args"]["ctf"]) orig_apixs = set(ctf_params[:, 1]) # TODO: add support for multiple optics groups if len(orig_apixs) > 1: use_apix = 1.0 logger.info( "cannot find unique A/px in CTF parameters, " "defaulting to A/px=1.0" ) else: orig_apix = tuple(orig_apixs)[0] orig_sizes = set(ctf_params[:, 0]) orig_size = tuple(orig_sizes)[0] if len(orig_sizes) > 1: logger.info( "cannot find unique original box size in CTF " f"parameters, defaulting to first found: {orig_size}" ) cur_size = configs["lattice_args"]["D"] - 1 use_apix = round(orig_apix * orig_size / cur_size, 6) logger.info(f"using A/px={use_apix} as per CTF parameters") else: use_apix = 1.0 logger.info("Cannot find A/px in CTF parameters, defaulting to A/px=1.0") # If the output folder ran a cryoDRGN-AI model use this method's analysis instead workdir = args.workdir if "data_norm_mean" in configs: anlz_cfg = dict( epoch=args.epoch, device=args.device, outdir=args.outdir, skip_vol=args.skip_vol, skip_umap=args.skip_umap, pc=args.pc, n_per_pc=args.n_per_pc, ksample=args.ksample, apix=use_apix, flip=args.flip, invert=args.invert, downsample=args.downsample, ) ModelAnalyzer(args.workdir, anlz_cfg, configs).analyze() return matplotlib.use("Agg") # non-interactive backend t1 = dt.now() E = args.epoch epoch = args.epoch zfile = f"{workdir}/z.{E}.pkl" weights = f"{workdir}/weights.{E}.pkl" outdir = f"{workdir}/analyze.{E}" if E == -1: zfile = f"{workdir}/z.pkl" weights = f"{workdir}/weights.pkl" outdir = f"{workdir}/analyze" if args.outdir: outdir = args.outdir logger.info(f"Saving results to {outdir}") if not os.path.exists(outdir): os.mkdir(outdir) z = utils.load_pkl(zfile) zdim = z.shape[1] vol_args = dict( Apix=use_apix, downsample=args.downsample, flip=args.flip, invert=args.invert, low_pass=args.low_pass, crop=args.crop, device=args.device, vol_start_index=args.vol_start_index, ) vg = VolumeGenerator(weights, cfg, vol_args, skip_vol=args.skip_vol) if zdim == 1: analyze_z1(z, outdir, vg, n_per_pc=args.n_per_pc) else: analyze_zN( z, outdir, vg, workdir, epoch, skip_umap=args.skip_umap, num_pcs=args.pc, num_ksamples=args.ksample, vol_start_index=args.vol_start_index, n_per_pc=args.n_per_pc, ) # Create demonstration Jupyter notebooks from templates if they don't already exist cfg = config.load(cfg) ipynbs = ["cryoDRGN_figures"] if ( "encode_mode" in cfg["model_args"] and cfg["model_args"]["encode_mode"] == "tilt" ): # autodecoder won't have encode_mode ipynbs += ["cryoDRGN_ET_viz"] else: ipynbs += ["cryoDRGN_viz", "cryoDRGN_filtering"] for ipynb in ipynbs: nb_outfile = os.path.join(outdir, f"{ipynb}.ipynb") if not os.path.exists(nb_outfile): logger.info(f"Creating demo Jupyter notebook {nb_outfile}...") template_dir = os.path.join(CRYODRGN_ROOT, "templates") nb_infile = os.path.join(template_dir, f"{ipynb}_template.ipynb") shutil.copyfile(nb_infile, nb_outfile) else: logger.info(f"{nb_outfile} already exists. Skipping") # Lazily look at the beginning of the notebook for the epoch number to update with open(nb_outfile, "r") as f: filter_ntbook = nbformat.read(f, as_version=nbformat.NO_CONVERT) for cell in filter_ntbook["cells"]: cell["source"] = cell["source"].replace("EPOCH = None", f"EPOCH = {epoch}") cell["source"] = cell["source"].replace( "KMEANS = None", f"KMEANS = {args.ksample}" ) with open(nb_outfile, "w") as f: nbformat.write(filter_ntbook, f) logger.info(f"Finished in {dt.now() - t1}") ================================================ FILE: cryodrgn/commands/analyze_landscape.py ================================================ """Describe the latent space produced by a cryoDRGN model by directly comparing volumes. Example usage ------------- # Analyze the landscape after the 50th epoch of training $ cryodrgn analyze_landscape 003_abinit-het/ 50 # Sample more volumes from k-means centroids generated from the latent space; use a # larger box size for the sampled volumes instead of downsampling to 128x128; use the # 40th epoch instead $ cryodrgn analyze_landscape 005_train-vae/ 40 -N 5000 -d 256 """ import argparse import os import shutil from collections import Counter from datetime import datetime as dt import logging import joblib from tempfile import TemporaryDirectory from typing import Optional, Union import matplotlib.pyplot as plt import numpy as np import torch import seaborn as sns from matplotlib.colors import ListedColormap from sklearn.cluster import AgglomerativeClustering from sklearn.decomposition import PCA from cryodrgn import analysis, utils from cryodrgn.commands.analyze import VolumeGenerator from cryodrgn.analysis_drgnai import VolumeGenerator as VolumeGeneratorDrgnai from cryodrgn.mrcfile import parse_mrc, write_mrc from cryodrgn.masking import cosine_dilation_mask from cryodrgn import models_ai from cryodrgn.lattice import Lattice import cryodrgn.config logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: """The command-line arguments for use with `cryodrgn analyze_landscape`.""" parser.add_argument( "workdir", type=os.path.abspath, help="Directory with cryoDRGN results" ) parser.add_argument( "epoch", type=str, help="Epoch number N to analyze " "(1-based indexing, corresponding to z.N.pkl, weights.N.pkl)", ) parser.add_argument("--device", type=int, help="Optionally specify CUDA device") parser.add_argument( "--multigpu", action="store_true", help="Use multiple GPUs for volume generation if available", ) parser.add_argument( "-o", "--outdir", type=os.path.abspath, help="Output directory for landscape analysis results (default: " "[workdir]/landscape.[epoch])", ) parser.add_argument("--skip-umap", action="store_true", help="Skip running UMAP") parser.add_argument( "--vol-ind", type=os.path.abspath, help="Index .pkl for filtering volumes" ) group = parser.add_argument_group("Extra arguments for volume generation") group.add_argument( "-N", "--sketch-size", type=int, default=1000, help="Number of volumes to generate for analysis (default: %(default)s)", ) group.add_argument( "--Apix", type=float, default=1, help="Pixel size to add to .mrc header (default: %(default)s A/pix)", ) group.add_argument( "--flip", action="store_true", help="Flip handedness of output volume" ) group.add_argument( "-d", "--downsample", type=int, default=128, help="Downsample volumes to this box size (pixels) (default: %(default)s)", ) group.add_argument( "--skip-vol", action="store_true", help="Skip generation of volumes" ) group.add_argument( "--vol-start-index", type=int, default=1, help="Default value of start index for volume generation " "(default: %(default)s)", ) group = parser.add_argument_group("Extra arguments for mask generation") group.add_argument( "--thresh", type=float, help="Density value to threshold for masking (default: " "half of max density value)", ) group.add_argument( "--dilate", type=int, default=5, help="Dilate initial mask by this amount (default: %(default)s Angstroms)", ) group.add_argument( "--cosine-edge", type=int, default=0, help="Apply a cosine edge to the mask (default: %(default)s Angstroms)", ) group.add_argument( "--mask", metavar="MRC", type=os.path.abspath, help="Path to a custom mask. Must be same box size as generated volumes.", ) group = parser.add_argument_group("Extra arguments for clustering") group.add_argument( "--linkage", default="average", help="Linkage for agglomerative clustering (e.g. average, " "ward) (default: %(default)s)", ) group.add_argument( "-M", type=int, default=10, help="Number of clusters (default: %(default)s)" ) group = parser.add_argument_group("Extra arguments for landscape visualization") group.add_argument( "--pc-dim", type=int, default=20, help="PCA dimensionality reduction (default: %(default)s)", ) group.add_argument( "--plot-dim", type=int, default=5, help="Number of dimensions to plot (default: %(default)s)", ) def generate_volumes(z, outdir, vg_list, K, vol_start_index): # kmeans clustering logger.info("Sketching distribution...") kmeans_labels, centers = analysis.cluster_kmeans(z, K, on_data=True, reorder=True) centers, centers_ind = analysis.get_nearest_point(z, centers) if not os.path.exists(os.path.join(outdir, f"kmeans{K}")): os.mkdir(os.path.join(outdir, f"kmeans{K}")) utils.save_pkl( kmeans_labels + vol_start_index, os.path.join(outdir, f"kmeans{K}", "labels.pkl"), ) np.savetxt(os.path.join(outdir, f"kmeans{K}", "centers.txt"), centers) np.savetxt( os.path.join(outdir, f"kmeans{K}", "centers_ind.txt"), centers_ind, fmt="%d" ) logger.info("Generating volumes...") if len(vg_list) == 1: vg_list[0].gen_volumes(os.path.join(outdir, f"kmeans{K}"), centers) else: with TemporaryDirectory() as tmpdir: joblib.Parallel(n_jobs=len(vg_list), verbose=0)( joblib.delayed(vg.gen_volumes)( os.path.join(tmpdir, f"kmeans_{i + vol_start_index}"), centers[ i * (K // len(vg_list)) : min((i + 1) * (K // len(vg_list)), K) ], ) for i, vg in enumerate(vg_list) ) for i in range(len(vg_list)): for f in os.listdir( os.path.join(tmpdir, f"kmeans_{i + vol_start_index}") ): shutil.move( os.path.join(tmpdir, f"kmeans_{i + vol_start_index}", f), os.path.join(outdir, f"kmeans{K}", f), ) def make_mask( outdir: str, K: int, dilate: int, cosine_edge: int, thresh: float, in_mrc: Optional[str] = None, Apix: float = 1.0, vol_start_index: int = 1, ) -> None: """Create a masking filter for use across all volumes produced by k-means.""" kmean_dir = os.path.join(outdir, f"kmeans{K}") if in_mrc is None: if thresh is None: thresh = np.mean( [ np.percentile( parse_mrc( os.path.join(kmean_dir, f"vol_{vol_start_index+i:03d}.mrc") )[0], 99.99, ) / 2.0 for i in range(K) ] ) def mask_fx(vol): return cosine_dilation_mask( vol, thresh, dilate, edge_dist=cosine_edge, apix=Apix, verbose=False ) # Combine all masks by taking their union (without loading all into memory) vol, _ = parse_mrc(os.path.join(kmean_dir, f"vol_{vol_start_index:03d}.mrc")) mask = 1.0 - mask_fx(vol) for i in range(1, K): vol, _ = parse_mrc( os.path.join(kmean_dir, f"vol_{vol_start_index+i:03d}.mrc") ) mask *= 1.0 - mask_fx(vol) mask = 1.0 - mask else: mask = np.array(parse_mrc(in_mrc)[0]) # Save mask, and then view its slices from three axes as saved plots out_mrc = os.path.join(outdir, "mask.mrc") logger.info(f"Saving {out_mrc}") write_mrc(out_mrc, mask.astype(np.float32), Apix=Apix) view_slices(mask > 0.0, out_png=os.path.join(outdir, "mask_slices.png")) def view_slices(y: np.array, out_png: str, D: Optional[int] = None) -> None: if D is None: D = y.shape[0] fig, ax = plt.subplots(1, 3, figsize=(10, 8)) ax[0].imshow(y[D // 2, :, :]) ax[1].imshow(y[:, D // 2, :]) ax[2].imshow(y[:, :, D // 2]) plt.savefig(out_png) def choose_cmap(M): if M <= 10: cmap = "tab10" elif M <= 20: cmap = "tab20" else: cmap = ListedColormap(sns.color_palette("husl").as_hex()) return cmap def get_colors_for_cmap(cmap, M): if M <= 20: colors = plt.cm.get_cmap(cmap)(np.arange(M) / (np.ceil(M / 10) * 10)) else: colors = plt.cm.get_cmap(cmap)(np.linspace(0, 1, M)) return colors def analyze_volumes( outdir, K, dim, M, linkage, vol_ind=None, plot_dim=5, particle_ind_orig=None, Apix=1, vol_start_index: int = 1, ): kmean_dir = os.path.join(outdir, f"kmeans{K}") cmap = choose_cmap(M) # Load mean volume; compute it instead if it does not exist vol_mean_fl = os.path.join(kmean_dir, "vol_mean.mrc") if not os.path.exists(vol_mean_fl): volm = torch.stack( [ torch.tensor( parse_mrc( os.path.join(kmean_dir, f"vol_{vol_start_index+i:03d}.mrc") )[0] ) for i in range(K) ] ).mean(dim=0) write_mrc(vol_mean_fl, np.array(volm).astype(np.float32), Apix=Apix) else: volm = torch.tensor(parse_mrc(vol_mean_fl)[0]) assert isinstance(volm, torch.Tensor) # Load the mask; we will only use the non-zero co-ordinates for analyses mask = torch.tensor(parse_mrc(os.path.join(outdir, "mask.mrc"))[0]) mask_inds = mask > 0.0 logger.info(f"{mask_inds.sum()} voxels in mask") # load volumes vols = torch.stack( [ ( mask[mask_inds] * torch.tensor( parse_mrc( os.path.join(kmean_dir, f"vol_{vol_start_index+i:03d}.mrc") )[0] )[mask_inds] ).flatten() for i in range(K) ] ) vols[vols < 0] = 0 # load umap umap = utils.load_pkl(os.path.join(outdir, "umap.pkl")) ind = np.loadtxt(os.path.join(outdir, f"kmeans{K}", "centers_ind.txt")).astype(int) if vol_ind is not None: logger.info(f"Filtering to {len(vol_ind)} volumes") vols = vols[vol_ind] ind = ind[vol_ind] # compute PCA pca = PCA(dim) pca.fit(vols) pc = pca.transform(vols) utils.save_pkl(pc, os.path.join(outdir, f"vol_pca_{K}.pkl")) utils.save_pkl(pca, os.path.join(outdir, "vol_pca_obj.pkl")) logger.info("Explained variance ratio:") logger.info(pca.explained_variance_ratio_) # save rxn coordinates for i in range(plot_dim): subdir = os.path.join(outdir, "vol_pcs", f"pc{i+1}") if not os.path.exists(subdir): os.makedirs(subdir) min_, max_ = pc[:, i].min(), pc[:, i].max() logger.info((min_, max_)) for j, val in enumerate( np.linspace(min_, max_, 10, endpoint=True), start=vol_start_index ): v = volm.clone() v[mask_inds] += torch.Tensor(pca.components_[i]) * val write_mrc( os.path.join(subdir, f"{j:03d}.mrc"), np.array(v).astype(np.float32), Apix=Apix, ) # which plots to show??? def plot(i, j): plt.figure() plt.scatter(pc[:, i], pc[:, j]) plt.xlabel(f"Volume PC{i+1} (EV: {pca.explained_variance_ratio_[i]:03f})") plt.ylabel(f"Volume PC{j+1} (EV: {pca.explained_variance_ratio_[j]:03f})") plt.savefig(os.path.join(outdir, f"vol_pca_{K}_{i+1}_{j+1}.png")) for i in range(plot_dim - 1): plot(i, i + 1) # clustering subdir = os.path.join(outdir, f"sketch_clustering_{linkage}_{M}") os.makedirs(subdir, exist_ok=True) cluster = AgglomerativeClustering(n_clusters=M, linkage=linkage) state_labels = cluster.fit_predict(vols) utils.save_pkl(state_labels + 1, os.path.join(subdir, "state_labels.pkl")) kmeans_labels = utils.load_pkl(os.path.join(outdir, f"kmeans{K}", "labels.pkl")) kmeans_counts = Counter[int](kmeans_labels) for state_i in range(M): vol_indices = np.where(state_labels == state_i)[0] logger.info(f"State {state_i + 1}: {len(vol_indices)} volumes") if vol_ind is not None: vol_indices = np.arange(K)[vol_ind][vol_indices] vol_indices += vol_start_index vol_fls = [ os.path.join(kmean_dir, f"vol_{vol_i:03d}.mrc") for vol_i in vol_indices ] vol_i_all = torch.stack( [torch.tensor(parse_mrc(vol_fl)[0]) for vol_fl in vol_fls] ) nparticles = np.array([kmeans_counts[vol_i] for vol_i in vol_indices]) vol_i_mean = np.average(vol_i_all, axis=0, weights=nparticles) vol_i_std = ( np.average((vol_i_all - vol_i_mean) ** 2, axis=0, weights=nparticles) ** 0.5 ) state_txt = f"state_{state_i + 1:03d}" write_mrc( os.path.join(subdir, f"{state_txt}_mean.mrc"), vol_i_mean.astype(np.float32), Apix=Apix, ) write_mrc( os.path.join(subdir, f"{state_txt}_std.mrc"), vol_i_std.astype(np.float32), Apix=Apix, ) statedir = os.path.join(subdir, f"{state_txt}") os.makedirs(statedir, exist_ok=True) for vol_i in vol_indices: kmean_fl = os.path.join(kmean_dir, f"vol_{vol_i:03d}.mrc") sub_fl = os.path.join(statedir, f"vol_{vol_i:03d}.mrc") os.symlink(kmean_fl, sub_fl) particle_ind = analysis.get_ind_for_cluster(kmeans_labels, vol_indices) logger.info(f"State {state_i + 1}: {len(particle_ind)} particles") if particle_ind_orig is not None: utils.save_pkl( particle_ind_orig[particle_ind], os.path.join(subdir, f"{state_txt}_particle_ind.pkl"), ) else: utils.save_pkl( particle_ind, os.path.join(subdir, f"{state_txt}_particle_ind.pkl"), ) # plot clustering results def hack_barplot(counts_): xlbls = [f"#{x + 1}" for x in np.arange(M)] if M <= 20: # HACK TO GET COLORS with sns.color_palette(cmap): g = sns.barplot(x=xlbls, y=counts_) else: # default is husl g = sns.barplot(x=xlbls, y=counts_) return g plt.figure() state_counts = Counter(state_labels) g = hack_barplot([state_counts[state_i] for state_i in range(M)]) # type: ignore (bug in Counter type-checking?) for state_i in range(M): count = state_counts[state_i] g.text(state_i, count * 1.02, count, ha="center", va="bottom") # type: ignore (bug in Counter type-checking?) plt.xlabel("State") plt.ylabel("Count") plt.savefig(os.path.join(subdir, "state_volume_counts.png")) plt.figure() particle_counts = [ np.sum( [ kmeans_counts[vol_i + vol_start_index] for vol_i in np.where(state_labels == state_i)[0] ] ) for state_i in range(M) ] g = hack_barplot(particle_counts) for state_i in range(M): count = particle_counts[state_i] g.text(state_i, count * 1.02, count, ha="center", va="bottom") plt.xlabel("State") plt.ylabel("Count") plt.savefig(os.path.join(subdir, "state_particle_counts.png")) def plot_w_labels(i, j): plt.figure() plt.scatter(pc[:, i], pc[:, j], c=state_labels, cmap=cmap) plt.xlabel(f"Volume PC{i+1} (EV: {pca.explained_variance_ratio_[i]:03f})") plt.ylabel(f"Volume PC{j+1} (EV: {pca.explained_variance_ratio_[j]:03f})") plt.savefig(os.path.join(subdir, f"vol_pca_{K}_{i+1}_{j+1}.png")) for i in range(plot_dim - 1): plot_w_labels(i, i + 1) def plot_w_labels_annotated(i, j): fig, ax = plt.subplots(figsize=(16, 16)) plt.scatter(pc[:, i], pc[:, j], c=state_labels, cmap=cmap) annots = np.arange(K) + vol_start_index if vol_ind is not None: annots = annots[vol_ind] for ii, k in enumerate(annots): ax.annotate(str(k), pc[ii, [i, j]] + np.array([0.1, 0.1])) plt.xlabel(f"Volume PC{i+1} (EV: {pca.explained_variance_ratio_[i]:03f})") plt.ylabel(f"Volume PC{j+1} (EV: {pca.explained_variance_ratio_[j]:03f})") plt.savefig(os.path.join(subdir, f"vol_pca_{K}_annotated_{i+1}_{j+1}.png")) for i in range(plot_dim - 1): plot_w_labels_annotated(i, i + 1) # plot clusters on UMAP umap_i = umap[ind] fig, ax = plt.subplots(figsize=(8, 8)) plt.scatter( umap[:, 0], umap[:, 1], alpha=0.1, s=1, rasterized=True, color="lightgrey" ) colors = get_colors_for_cmap(cmap, M) for state_i in range(M): c = umap_i[np.where(state_labels == state_i)] plt.scatter(c[:, 0], c[:, 1], label=state_i + 1, color=colors[state_i]) plt.legend() plt.xlabel("UMAP1") plt.ylabel("UMAP2") plt.savefig(f"{subdir}/umap.png") fig, ax = plt.subplots(figsize=(16, 16)) plt.scatter( umap[:, 0], umap[:, 1], alpha=0.1, s=1, rasterized=True, color="lightgrey" ) plt.scatter(umap_i[:, 0], umap_i[:, 1], c=state_labels, cmap=cmap) annots = np.arange(K) + vol_start_index if vol_ind is not None: annots = annots[vol_ind] for i, k in enumerate(annots): ax.annotate(str(k), umap_i[i] + np.array([0.1, 0.1])) plt.xlabel("UMAP1") plt.ylabel("UMAP2") plt.savefig(os.path.join(subdir, "umap_annotated.png")) def make_volume_generator( weights_file: str, cfg_file: str, vol_args: dict, skip_vol: bool, device: str ) -> Union[VolumeGenerator, VolumeGeneratorDrgnai]: """Creates a volume generator for the model type used for this checkpoint.""" cfgs = cryodrgn.config.load(cfg_file) if "data_norm_mean" in cfgs: checkpoint = torch.load(weights_file, weights_only=False) hypervolume_params = checkpoint["hypervolume_params"] hypervolume = models_ai.HyperVolume(**hypervolume_params) hypervolume.load_state_dict(checkpoint["hypervolume_state_dict"]) hypervolume.eval() hypervolume.to(device) lattice = Lattice(vol_args["downsample"] + 1, extent=0.5, device=device) zdim = checkpoint["hypervolume_params"]["z_dim"] radius_mask = ( checkpoint["output_mask_radius"] if "output_mask_radius" in checkpoint else None ) volume_generator = VolumeGeneratorDrgnai( hypervolume, lattice, zdim, cfgs["dataset_args"]["invert_data"], radius_mask, data_norm=(cfgs["data_norm_mean"], cfgs["data_norm_std"]), vol_start_index=vol_args["vol_start_index"], ) else: volume_generator = VolumeGenerator(weights_file, cfg_file, vol_args, skip_vol) return volume_generator def main(args: argparse.Namespace) -> None: t1 = dt.now() logger.info(args) E = args.epoch workdir = args.workdir zfile = os.path.join(workdir, f"z.{E}.pkl") weights = os.path.join(workdir, f"weights.{E}.pkl") cfg_file = os.path.join(workdir, "config.yaml") outdir = args.outdir or os.path.join(workdir, f"landscape.{E}") logger.info(f"Saving results to {outdir}") os.makedirs(outdir, exist_ok=True) z = utils.load_pkl(zfile) K = args.sketch_size vol_args = dict( Apix=args.Apix, downsample=args.downsample, flip=args.flip, device=args.device, vol_start_index=args.vol_start_index, ) ngpu = ( torch.cuda.device_count() if torch.cuda.is_available() and args.multigpu else 1 ) vg_list = [ make_volume_generator( weights, cfg_file, {**vol_args, "vol_start_index": args.vol_start_index + i * (K // ngpu)}, args.skip_vol, args.device, ) for i in range(ngpu) ] if args.vol_ind is not None: args.vol_ind = utils.load_pkl(args.vol_ind) if not args.skip_vol: generate_volumes(z, outdir, vg_list, K, args.vol_start_index) else: logger.info("Skipping volume generation") if args.skip_umap: assert os.path.exists(os.path.join(outdir, "umap.pkl")) logger.info("Skipping UMAP") else: umap_fl = os.path.join(workdir, f"analyze.{E}", "umap.pkl") logger.info(f"Copying UMAP from {umap_fl}") if os.path.exists(umap_fl): shutil.copyfile(umap_fl, os.path.join(outdir, "umap.pkl")) else: raise RuntimeError( f"UMAP file {umap_fl} not found; run `cryodrgn analyze {workdir} {E}` " f"first to generate the UMAP clustering!" ) if args.mask: logger.info(f"Using custom mask {args.mask}") make_mask( outdir, K, args.dilate, args.cosine_edge, args.thresh, args.mask, Apix=args.Apix, vol_start_index=args.vol_start_index, ) # Load particle indices if the dataset was originally filtered cfgs = cryodrgn.config.load(cfg_file) particle_ind = ( utils.load_pkl(cfgs["dataset_args"]["ind"]) if cfgs["dataset_args"]["ind"] is not None else None ) logger.info("Analyzing volumes...") analyze_volumes( outdir, K, args.pc_dim, args.M, args.linkage, vol_ind=args.vol_ind, plot_dim=args.plot_dim, particle_ind_orig=particle_ind, Apix=args.Apix, vol_start_index=args.vol_start_index, ) logger.info(f"Finished analyzing landscape in a total of {dt.now() - t1}") ================================================ FILE: cryodrgn/commands/analyze_landscape_full.py ================================================ """Transform a cryoDRGN latent space to better capture differences between volumes. Example usage ------------- $ cryodrgn analyze_landscape_full 003_abinit-het/ 50 # Sample fewer volumes from this dataset's particles according to their position in the # latent space; use a larger box size for these volumes instead of downsampling to 128 $ cryodrgn analyze_landscape_full 005_train-vae/ 40 -N 4000 -d 256 """ import argparse import os import pprint import shutil from datetime import datetime as dt import logging import nbformat import numpy as np import torch import torch.nn as nn import torch.nn.functional as F from sklearn.model_selection import train_test_split from torch.utils.data.dataloader import default_collate from torch.utils.data import Dataset, DataLoader import matplotlib.pyplot as plt from matplotlib.colors import ListedColormap import seaborn as sns import umap from cryodrgn import config, utils from cryodrgn.lattice import Lattice from cryodrgn.models import HetOnlyVAE, ResidLinearMLP, get_decoder from cryodrgn.models_ai import HyperVolume, eval_volume_method as eval_volume_method_ai from cryodrgn.source import ImageSource from cryodrgn import _ROOT as CRYODRGN_ROOT logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: """The command-line arguments for use with `cryodrgn analyze_landscape_full`.""" parser.add_argument( "workdir", type=os.path.abspath, help="Directory with cryoDRGN results" ) parser.add_argument( "epoch", type=int, help="Epoch number N to analyze (1-based indexing, " "corresponding to z.N.pkl and weights.N.pkl)", ) parser.add_argument("--device", type=int, help="Optionally specify CUDA device") parser.add_argument( "--landscape-dir", type=os.path.abspath, help="Landscape analysis directory (default: [workdir]/landscape.[epoch])", ) parser.add_argument( "-o", "--outdir", type=os.path.abspath, help="Output directory (default: [workdir]/landscape.[epoch]/landscape_full)", ) parser.add_argument( "--seed", default=0, type=int, help="Random seed (default: %(default)s)" ) group = parser.add_argument_group("Volume generation arguments") group.add_argument( "-N", "--training-volumes", type=int, default=10000, help="Number of training volumes to generate (default: %(default)s)", ) group.add_argument("--flip", action="store_true", help="Flip handedness") group.add_argument( "-d", "--downsample", type=int, default=128, help="Downsample volumes to this box size (pixels) (default: %(default)s)", ) group.add_argument( "--skip-vol", action="store_true", help="Skip generation of volumes" ) group = parser.add_argument_group("Volume mapping arguments") group.add_argument( "--batch-size", type=int, default=64, metavar="N", help="input batch size for training (default: 64)", ) group.add_argument( "--test-batch-size", type=int, default=1000, metavar="N", help="input batch size for testing (default: 1000)", ) group.add_argument( "--epochs", type=int, default=200, metavar="N", help="number of epochs to train (default: 200)", ) group.add_argument( "--lr", type=float, default=1e-4, metavar="LR", help="learning rate (default: 1e-4)", ) group.add_argument( "--dim", type=int, default=512, metavar="N", help="MLP hidden layer dimension (default: 512)", ) group.add_argument( "--layers", type=int, default=3, metavar="N", help="MLP number of hidden layers (default: 3)", ) group = parser.add_argument_group("Volume PC clustering arguments") group.add_argument( "--num-neighbors", type=int, default=50, metavar="K", help="number of nearest neighbors to consider (default: 30)", ) group.add_argument( "--resolution", type=float, default=1.5, help="Leiden resolution (default: 1.5)", ) def train(model, device, train_loader, optimizer, epoch): model.train() for batch_idx, (data, target) in enumerate(train_loader): data, target = data.to(device), target.to(device) optimizer.zero_grad() output = model(data) loss = F.mse_loss(output, target) loss.backward() optimizer.step() if batch_idx % 10 == 0: logger.info( "Train Epoch: {} [ {}/{} ({:.0f}%) ]\tLoss: {:.6f}".format( epoch, batch_idx * len(data), len(train_loader.dataset), 100.0 * batch_idx / len(train_loader), loss.item(), ) ) def test(model, device, test_loader): model.eval() test_loss = 0 with torch.no_grad(): for data, target in test_loader: data, target = data.to(device), target.to(device) output = model(data) test_loss += ( len(data) * F.mse_loss(output, target).item() ) # sum up batch loss test_loss /= len(test_loader.dataset) logger.info(f"\nTest set: Average loss: {test_loss:.4f}\n") class MyDataset(Dataset): def __init__(self, x, y): assert len(x) == len(y) self.x = x self.y = y def __len__(self): return len(self.x) def __getitem__(self, idx): return self.x[idx], self.y[idx] def generate_and_map_volumes(zfile, cfg, weights, mask_mrc, pca_obj_pkl, outdir, args): # Sample z logger.info(f"Sampling {args.training_volumes} particles from {zfile}") np.random.seed(args.seed) z_all = utils.load_pkl(zfile) ind = np.array( sorted(np.random.choice(len(z_all), args.training_volumes, replace=False)) ) # type: ignore z_sample = z_all[ind] utils.save_pkl(z_sample, os.path.join(outdir, "z.sampled.pkl")) utils.save_pkl(ind, os.path.join(outdir, "ind.sampled.pkl")) logger.info(f"Saved {os.path.join(outdir, 'z.sampled.pkl')}") # Set the device # if torch.cuda.is_available(): # torch.set_default_tensor_type(torch.cuda.FloatTensor) # type: ignore cfg = config.update_config_v1(cfg) logger.info("Loaded configuration:") pprint.pprint(cfg) D = cfg["lattice_args"]["D"] # image size + 1 # Load landscape analysis inputs mask = np.array(ImageSource.from_file(mask_mrc).images().cpu()) assert isinstance(mask, np.ndarray) mask = mask.astype(bool) if args.downsample: assert mask.shape == (args.downsample,) * 3 else: assert mask.shape == (D - 1, D - 1, D - 1) # Load model weights based on whether using encoder or autodecoder logger.info(f"{mask.sum()} voxels in the mask") logger.info("Loading weights from {}".format(weights)) device = torch.device("cuda" if torch.cuda.is_available() else "cpu") # cryodrgn abinit models if "data_norm_mean" in cfg: checkpoint = torch.load(weights, weights_only=False) hypervolume_params = checkpoint["hypervolume_params"] hypervolume = HyperVolume(**hypervolume_params) hypervolume.load_state_dict(checkpoint["hypervolume_state_dict"]) hypervolume.eval() hypervolume.to(device) lattice = Lattice( checkpoint["hypervolume_params"]["resolution"], extent=0.5, device=device, ) norm = cfg["data_norm_mean"], cfg["data_norm_std"] zdim = checkpoint["hypervolume_params"]["z_dim"] radius_mask = ( checkpoint["output_mask_radius"] if "output_mask_radius" in checkpoint else None ) def eval_volume_method(lattice, **eval_args): if not isinstance(lattice, Lattice): lattice = Lattice(eval_args["D"], extent=0.5, device=device) return eval_volume_method_ai( hypervolume, lattice, norm=norm, z_dim=zdim, zval=eval_args["zval"], radius=radius_mask if radius_mask is not None else None, ) # cryodrgn train_dec models elif "encode_mode" in cfg["model_args"]: model, lattice = HetOnlyVAE.load(cfg, weights, device) norm = [float(x) for x in cfg["dataset_args"]["norm"]] model.decoder.to(device) model.decoder.eval() eval_volume_method = model.decoder.eval_volume # cryodrgn train_nn, train_vae, abinit_homo_old, abinit_het_old models else: lattice = Lattice(D, extent=cfg["lattice_args"]["extent"], device=device) norm = [float(x) for x in cfg["dataset_args"]["norm"]] activation = {"relu": nn.ReLU, "leaky_relu": nn.LeakyReLU}[ cfg["model_args"]["activation"] ] decoder = get_decoder( 3 + cfg["model_args"]["zdim"], D, cfg["model_args"]["layers"], cfg["model_args"]["dim"], cfg["model_args"]["domain"], cfg["model_args"]["pe_type"], enc_dim=cfg["model_args"]["pe_dim"], activation=activation, feat_sigma=cfg["model_args"]["feat_sigma"], ) decoder.to(device) decoder.eval() eval_volume_method = decoder.eval_volume # Set z and generate volumes pca = utils.load_pkl(pca_obj_pkl) z = z_sample.astype(np.float32) logger.info(f"Generating {len(z)} volume embeddings") t1 = dt.now() def generate_embeddings(i_list, z_list): embedding_list = list() for i, zz in zip(i_list, z_list): if (i + 1) % 100 == 0: logger.info(f"Generating volume {i + 1} of {len(z)}") if args.downsample: vol = eval_volume_method( lattice.get_downsample_coords(args.downsample + 1), D=args.downsample + 1, extent=lattice.extent * (args.downsample / (D - 1)), norm=norm, zval=zz, ) else: vol = eval_volume_method( lattice, D=lattice.D, extent=lattice.extent, norm=norm, zval=zz, ) if args.flip: vol = vol.flip([0]) embedding_list.append( pca.transform(vol.cpu()[torch.tensor(mask).bool()].reshape(1, -1)) ) return np.concatenate(embedding_list, axis=0) embeddings = generate_embeddings(list[int](range(len(z))), z) embeddings = np.array(embeddings).reshape(len(z), -1).astype(np.float32) td = dt.now() - t1 logger.info(f"Finished generating {args.training_volumes} volumes in {td}") return z, embeddings def train_model(x, y, outdir, zfile, args): use_cuda = torch.cuda.is_available() torch.manual_seed(args.seed) device = torch.device("cuda" if use_cuda else "cpu") train_kwargs = {"batch_size": args.batch_size} test_kwargs = {"batch_size": args.test_batch_size} if use_cuda: cuda_kwargs = { "num_workers": 0, "shuffle": True, "collate_fn": lambda x: tuple(x_.to(device) for x_ in default_collate(x)), } train_kwargs.update(cuda_kwargs) test_kwargs.update(cuda_kwargs) # Load dataset x_train, x_test, y_train, y_test = train_test_split( x, y, test_size=0.25, random_state=args.seed ) train_dataset = MyDataset(x_train, y_train) test_dataset = MyDataset(x_test, y_test) train_loader = DataLoader(train_dataset, **train_kwargs) test_loader = DataLoader(test_dataset, **test_kwargs) model = ResidLinearMLP(x.shape[1], args.layers, args.dim, y.shape[1], nn.ReLU).to( device ) logger.info(model) optimizer = torch.optim.Adam(model.parameters(), lr=args.lr) # Train for epoch in range(1, args.epochs + 1): train(model, device, train_loader, optimizer, epoch) test(model, device, test_loader) # Evaluate model.eval() yhat_all = list() eval_dataset = utils.load_pkl(zfile).astype(np.float32) with torch.no_grad(): for x in np.array_split(eval_dataset, args.test_batch_size): x = torch.tensor(x, device=device) yhat = model(x) yhat_all.append(yhat.detach().cpu().numpy()) yhat_all = np.concatenate(yhat_all) torch.save(model.state_dict(), os.path.join(outdir, "model.pt")) return yhat_all def choose_cmap(M): if M <= 10: cmap = "tab10" elif M <= 20: cmap = "tab20" else: cmap = ListedColormap(sns.color_palette("husl").as_hex()) return cmap def get_colors_for_cmap(cmap, M): if M <= 20: colors = plt.cm.get_cmap(cmap)(np.arange(M) / (np.ceil(M / 10) * 10)) else: colors = plt.cm.get_cmap(cmap)(np.linspace(0, 1, M)) return colors def main(args: argparse.Namespace) -> None: t1 = dt.now() logger.info(args) E = args.epoch workdir = args.workdir if not os.path.exists(workdir): raise FileNotFoundError(f"Work directory {workdir} not found!") zfile = os.path.join(workdir, f"z.{E}.pkl") weights = os.path.join(workdir, f"weights.{E}.pkl") cfg_file = os.path.join(workdir, "config.yaml") cfg = config.load(cfg_file) landscape_dir = ( os.path.join(workdir, f"landscape.{E}") if args.landscape_dir is None else args.landscape_dir ) if args.outdir is None: outdir = os.path.join(landscape_dir, "landscape_full") else: outdir = args.outdir mask_mrc = os.path.join(landscape_dir, "mask.mrc") pca_obj_pkl = os.path.join(landscape_dir, "vol_pca_obj.pkl") assert os.path.exists( mask_mrc ), f"{mask_mrc} missing. Did you run cryodrgn analyze_landscape?" assert os.path.exists( pca_obj_pkl ), f"{pca_obj_pkl} missing. Did you run cryodrgn analyze_landscape?" cluster_folder = [ p for p in os.listdir(landscape_dir) if p.startswith("sketch_clustering_") ] if len(cluster_folder) == 0: raise RuntimeError( "No clustering folders `sketch_clustering_` found. " "Did you run cryodrgn analyze_landscape?" ) cluster_folder = cluster_folder[0] link_method, M = cluster_folder.split("_")[-2:] logger.info(f"Saving results to {outdir}") if not os.path.exists(outdir): os.mkdir(outdir) embeddings_pkl = os.path.join(outdir, "vol_pca_sampled.pkl") z_sampled_pkl = os.path.join(outdir, "z.sampled.pkl") if args.skip_vol: assert os.path.exists( embeddings_pkl ), f"{embeddings_pkl} missing. Can't use --skip-vol" assert os.path.exists( z_sampled_pkl ), f"{z_sampled_pkl} missing. Can't use --skip-vol" embeddings = utils.load_pkl(embeddings_pkl).astype(np.float32) z = utils.load_pkl(z_sampled_pkl) else: z, embeddings = generate_and_map_volumes( zfile, cfg, weights, mask_mrc, pca_obj_pkl, outdir, args ) utils.save_pkl(embeddings, embeddings_pkl) # Train model embeddings_all = train_model(z, embeddings, outdir, zfile, args) utils.save_pkl(embeddings_all, os.path.join(outdir, "vol_pca_all.pkl")) # Run UMAP logger.info("Running UMAP...") reducer = umap.UMAP(n_neighbors=args.num_neighbors) umap_emb = reducer.fit_transform(embeddings_all) utils.save_pkl(umap_emb, os.path.join(outdir, "umap_vol_pca.pkl")) logger.info("Running clustering...") g = utils.get_igraph_from_adjacency(reducer.graph_) # Run Leiden clustering part = g.community_leiden( resolution=args.resolution, weights="weight", objective_function="modularity", ) clustering_dir = os.path.join(outdir, "full_clustering") # Save clustering results logger.info(f"Saving results to {clustering_dir}") if not os.path.exists(f"{clustering_dir}"): os.mkdir(f"{clustering_dir}") cluster_labels = np.array(part.membership, dtype=np.int32) + 1 utils.save_pkl(cluster_labels, os.path.join(clustering_dir, "cluster_labels.pkl")) num_clusters = max(cluster_labels) # Save plots logger.info("Saving plots...") # Plot UMAP hexbins try: g = sns.jointplot(x=umap_emb[:, 0], y=umap_emb[:, 1], kind="hex", height=4) g.ax_joint.set_xlabel("UMAP1") g.ax_joint.set_ylabel("UMAP2") plt.tight_layout() plt.savefig(os.path.join(outdir, "umap_vol_pca_hexbin.png")) plt.close() except ZeroDivisionError: logger.warning("Data too small to generate UMAP hexbins!") # Plot UMAP scatter with clusters plt.figure(figsize=(10, 10)) cmap = choose_cmap(num_clusters) colors = get_colors_for_cmap(cmap, num_clusters) for i in range(1, num_clusters + 1): c = umap_emb[np.where(cluster_labels == i)] plt.scatter( c[:, 0], c[:, 1], label=i, color=colors[i - 1], s=0.3, alpha=0.5, rasterized=True, ) plt.legend(markerscale=5) plt.xlabel("UMAP1") plt.ylabel("UMAP2") plt.savefig(f"{clustering_dir}/umap.png") plt.close() # Plot landscape g = sns.jointplot( x=embeddings_all[:, 0], y=embeddings_all[:, 1], kind="hex", height=4 ) g.ax_joint.set_xlabel("Volume PC1") g.ax_joint.set_ylabel("Volume PC2") plt.subplots_adjust( left=0.2, right=0.8, top=0.8, bottom=0.2 ) # shrink fig so cbar is visible # make new ax object for the cbar cbar_ax = g.fig.add_axes([0.85, 0.25, 0.03, 0.4]) # x, y, width, height plt.colorbar(cax=cbar_ax) plt.savefig(f"{outdir}/volpca_landscape.png") plt.close() # Copy viz notebook out_ipynb = os.path.join(landscape_dir, "cryoDRGN_analyze_landscape.ipynb") template_dir = os.path.join(CRYODRGN_ROOT, "templates") if not os.path.exists(out_ipynb): logger.info("Creating jupyter notebook...") ipynb = os.path.join(template_dir, "cryoDRGN_analyze_landscape_template.ipynb") shutil.copyfile(ipynb, out_ipynb) else: logger.info(f"{out_ipynb} already exists. Skipping") # Lazily look at the beginning of the notebook for the epoch number to update with open(out_ipynb, "r") as f: filter_ntbook = nbformat.read(f, as_version=nbformat.NO_CONVERT) kmeans_lbls = [ f.split("kmeans")[1] for f in os.listdir(landscape_dir) if f.startswith("kmeans") and os.path.isdir(os.path.join(landscape_dir, f)) ] K = max(int(x) for x in kmeans_lbls if x.isnumeric()) for cell in filter_ntbook["cells"]: cell["source"] = cell["source"].replace("EPOCH = None", f"EPOCH = {args.epoch}") cell["source"] = cell["source"].replace( "WORKDIR = None", f'WORKDIR = "{args.workdir}"' ) cell["source"] = cell["source"].replace("K = None", f"K = {K}") cell["source"] = cell["source"].replace("M = None", f"M = {M}") cell["source"] = cell["source"].replace( "linkage = None", f'linkage = "{link_method}"' ) cell["source"] = cell["source"].replace( "landscape_dir = f'{WORKDIR}/landscape.{EPOCH}'", f"landscape_dir = '{landscape_dir}'", ) with open(out_ipynb, "w") as f: nbformat.write(filter_ntbook, f) logger.info(out_ipynb) logger.info(f"Finished in {dt.now()-t1}") ================================================ FILE: cryodrgn/commands/backproject_voxel.py ================================================ """Voxel-based backprojection to reconstruct a volume as well as half-maps. This command performs volume reconstruction on the given image stack using voxel-based backprojection applied to as well as the given poses. Unless instructed otherwise, it will also produce volumes using the images in each half of the dataset, along with calculating an FSC curve between these two half-map reconstructions. All outputs will be placed in the folder specified. Example usage ------------- $ cryodrgn backproject_voxel particles.128.mrcs \ --ctf ctf.pkl --poses pose.pkl -o backproject-results/ # Use `--lazy` for large datasets to reduce memory usage and avoid OOM errors $ cryodrgn backproject_voxel particles.256.mrcs --ctf ctf.pkl --poses pose.pkl \ --ind good_particles.pkl -o backproject-256/ --lazy # `--first` is also a good tool for doing a quick initial reconstruction with only the # first images in the given stack # Here we also avoid calculating FSCs between the half-maps at the end $ cryodrgn backproject_voxel particles.196.mrcs --ctf ctf.pkl --poses pose.pkl \ -o backproject-196/ --lazy --first=10000 # `--tilt` is required for subtomogram datasets; you can further control how many tilts # are used per particle using `--ntilts` # `--datadir` is generally required when using .star or .cs particle inputs $ cryodrgn backproject_voxel particles_from_M.star --datadir subtilts/128/ \ --ctf ctf.pkl --poses pose.pkl \ -o backproject-tilt/ --lazy --tilt --ntilts 5 """ import argparse import os import time import numpy as np import torch import logging from cryodrgn import ctf, dataset, fft, utils from cryodrgn.lattice import Lattice from cryodrgn.pose import PoseTracker from cryodrgn.commands_utils.fsc import calculate_cryosparc_fscs from cryodrgn.source import write_mrc logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: """The command-line arguments for use with `cryodrgn backproject_voxel`.""" parser.add_argument( "particles", type=os.path.abspath, help="Input particles (.mrcs, .star, .cs, or .txt)", ) parser.add_argument( "--poses", type=os.path.abspath, required=True, help="Image poses (.pkl)" ) parser.add_argument( "--ctf", metavar="pkl", type=os.path.abspath, help="CTF parameters (.pkl) for phase flipping images", ) parser.add_argument( "--outdir", "-o", type=os.path.abspath, required=True, help="New or existing folder in which outputs will be " "placed", ) parser.add_argument( "--no-half-maps", action="store_false", help="Don't produce half-maps and FSCs.", dest="half_maps", ) parser.add_argument( "--no-fsc-vals", action="store_false", help="Don't calculate FSCs, but still produce half-maps.", dest="fsc_vals", ) parser.add_argument( "-b", "--batch-size", type=int, default=1000, help="Number of images to process in each batch (default: %(default)s)", ) parser.add_argument("--ctf-alg", type=str, choices=("flip", "mul"), default="mul") parser.add_argument( "--reg-weight", type=float, default=1.0, help="Add this value times the mean weight to the weight map to regularize the" "volume, reducing noise.\nAlternatively, you can set --output-sumcount, and " "then use `cryodrgn_utils regularize_backproject` on the" ".sums and .counts files to try different regularization constants post hoc.\n" "(default: %(default)s)", ) parser.add_argument( "--output-sumcount", action="store_true", help="Output voxel sums and counts so that different regularization weights " "can be applied post hoc, with `cryodrgn_utils regularize_backproject`.", ) group = parser.add_argument_group("Dataset loading options") group.add_argument( "--uninvert-data", dest="invert_data", action="store_false", help="Do not invert data sign", ) group.add_argument( "--datadir", type=os.path.abspath, help="Path prefix to particle stack files if loading " "relative stack paths from a .star or .cs file", ) group.add_argument( "--lazy", action="store_true", help="Lazy loading if full dataset is too large to fit in memory", ) group.add_argument( "--ind", type=os.path.abspath, metavar="PKL", help="Filter particles by these indices before starting backprojection", ) group.add_argument( "--first", type=int, help="Backproject using only the first N images (default: all images)", ) parser.add_argument( "--log-interval", type=str, default="5000", help="Logging interval in N_IMGS (default: %(default)s)", ) group = parser.add_argument_group("Tilt series options") group.add_argument( "--tilt", action="store_true", help="Flag to treat data as a tilt series from cryo-ET", ) group.add_argument( "--ntilts", type=int, default=10, help="Number of tilts per particle to backproject (default: %(default)s)", ) group.add_argument( "--force-ntilts", action="store_true", dest="force_ntilts", help="Automatically keep only particles with ≥ --ntilts tilts", ) group.add_argument( "-d", "--dose-per-tilt", type=float, help="Expected dose per tilt (electrons/A^2 per tilt) (default: %(default)s)", ) group.add_argument( "-a", "--angle-per-tilt", type=float, default=3, help="Tilt angle increment per tilt in degrees (default: %(default)s)", ) def add_slice(volume, counts, ff_coord, ff, D, ctf_mul): d2 = int(D / 2) res = volume.shape[0] use_coord = ff_coord.transpose(0, 2).clip(-d2, d2) xf, yf, zf = use_coord.floor().long() xc, yc, zc = use_coord.ceil().long() def add_for_corner(xi, yi, zi): dist = torch.stack([xi, yi, zi]).float() - use_coord wvals = 1 - dist.pow(2).sum(0).pow(0.5).T wvals[wvals < 0] = 0 vol_add = wvals * ff * ctf_mul cnt_add = wvals * ctf_mul**2 flat_idx = ( (zi.T.flatten() + d2) * res**2 + (yi.T.flatten() + d2) * res + (xi.T.flatten() + d2) ) volume.put_(flat_idx, vol_add.flatten(), accumulate=True) counts.put_(flat_idx, cnt_add.flatten(), accumulate=True) add_for_corner(xf, yf, zf) add_for_corner(xc, yf, zf) add_for_corner(xf, yc, zf) add_for_corner(xf, yf, zc) add_for_corner(xc, yc, zf) add_for_corner(xf, yc, zc) add_for_corner(xc, yf, zc) add_for_corner(xc, yc, zc) def regularize_volume( volume: torch.Tensor, counts: torch.Tensor, reg_weight: float ) -> torch.Tensor: regularized_counts = counts + reg_weight * counts.mean() regularized_counts *= counts.mean() / regularized_counts.mean() reg_volume = volume / regularized_counts return fft.ihtn_center(reg_volume[0:-1, 0:-1, 0:-1].cpu()) def main(args: argparse.Namespace) -> None: t1 = time.time() logger.info(args) os.makedirs(args.outdir, exist_ok=True) # Set the device for doing computation on (GPU if available) use_cuda = torch.cuda.is_available() device = torch.device("cuda" if use_cuda else "cpu") logger.info("Use cuda {}".format(use_cuda)) if not use_cuda: logger.warning("WARNING: No GPUs detected") # Generate indices if forcing ntilts and save them to the given file if args.force_ntilts: if not args.tilt: raise ValueError("--force-ntilts is only supported for tilt series data!") if args.ind is not None: raise ValueError("--force-ntilts overrides --ind!") logger.info( f"Filtering to particles with ≥ {args.ntilts} tilts (–force-ntilts)" ) pt, _ = dataset.TiltSeriesData.parse_particle_tilt(args.particles) counts = [len(tilt_list) for tilt_list in pt] valid_particles = np.where(np.array(counts) >= args.ntilts)[0] if valid_particles.size == 0: raise ValueError(f"No particles have at least {args.ntilts} tilts.") idx_file = os.path.join(args.outdir, f"indices_force_ntilts_{args.ntilts}.pkl") utils.save_pkl(valid_particles.astype(int), idx_file) logger.info(f"→ saved {valid_particles.size} particle IDs to {idx_file}") args.ind = idx_file # Load the filtering indices and the image dataset to use for backprojection if args.ind is not None: if args.tilt: particle_ind = utils.load_pkl(args.ind).astype(int) pt, tp = dataset.TiltSeriesData.parse_particle_tilt(args.particles) tilt_ind = dataset.TiltSeriesData.particles_to_tilts(pt, particle_ind) indices = tilt_ind else: indices = utils.load_pkl(args.ind).astype(int) else: indices = None if args.tilt: assert ( args.dose_per_tilt is not None ), "Argument --dose-per-tilt is required for backprojecting tilt series data" data = dataset.TiltSeriesData( args.particles, ntilts=None, norm=(0, 1), invert_data=args.invert_data, datadir=args.datadir, ind=indices, lazy=args.lazy, dose_per_tilt=args.dose_per_tilt, angle_per_tilt=args.angle_per_tilt, device=device, ) else: data = dataset.ImageDataset( mrcfile=args.particles, norm=(0, 1), invert_data=args.invert_data, datadir=args.datadir, ind=indices, lazy=args.lazy, ) D = data.D lattice = Lattice(D, extent=D // 2, device=device) posetracker = PoseTracker.load(args.poses, data.N, D, None, indices, device=device) if args.ctf is not None: logger.info(f"Loading ctf params from {args.ctf}") ctf_params = ctf.load_ctf_for_training(D - 1, args.ctf) if indices is not None: ctf_params = ctf_params[indices] if args.tilt: ctf_params = np.concatenate( (ctf_params, data.ctfscalefactor.reshape(-1, 1)), axis=1 # type: ignore ) ctf_params = torch.tensor(ctf_params, device=device) else: ctf_params = None Apix = float(ctf_params[0, 0]) if ctf_params is not None else 1.0 voltage = float(ctf_params[0, 4]) if ctf_params is not None else None data.voltage = voltage lattice_mask = lattice.get_circular_mask(D // 2) mask_size = lattice_mask.sum().item() # Initialize tensors that will store backprojection results volume_full = torch.zeros((D, D, D), device=device) counts_full = torch.zeros((D, D, D), device=device) volume_half1 = torch.zeros((D, D, D), device=device) counts_half1 = torch.zeros((D, D, D), device=device) volume_half2 = torch.zeros((D, D, D), device=device) counts_half2 = torch.zeros((D, D, D), device=device) # Determine which images to backproject if only using the first N images from the # stack or the best N tilts per particle according to CTF scalefactor img_iterator = range(data.N) if args.tilt: use_tilts = set(range(args.ntilts)) img_iterator = [ ii for ii in img_iterator if int(data.tilt_numbers[ii].item()) in use_tilts ] else: img_iterator = list(img_iterator) if args.first: img_iterator = img_iterator[: args.first] # Figure out how often we are going to report progress w.r.t. images processed Nimg = len(img_iterator) Npart = 0 if args.tilt else Nimg if args.log_interval == "auto": log_interval = max(round((Nimg // 100), -2), 100) elif args.log_interval.isnumeric(): log_interval = int(args.log_interval) else: raise ValueError( f"Unrecognized argument for --log-interval: `{args.log_interval}`\n" f"Given value must be an integer or the label 'auto'!" ) # Training loop over batches of images from the dataset img_count = 0 half_odd = False while img_iterator: img_idxs = img_iterator[: args.batch_size] img_iterator = img_iterator[args.batch_size :] B = len(img_idxs) img_count += B if args.tilt: Npart += len(set([data.get_tilt_particle(img_idx) for img_idx in img_idxs])) if (img_count % log_interval) < B: logger.info(f"fimage {img_count:,d} — {(img_count / Nimg * 100):.1f}% done") ff = data.get_tilt(img_idxs) if args.tilt else data[img_idxs] assert isinstance(ff, dict) ff = ff["y"].to(device) ff = ff.view(-1, D**2).to(device)[:, lattice_mask] rot, trans = posetracker.get_pose(img_idxs) rot = rot.to(device) if trans is not None: trans = trans.to(device) if ctf_params is not None: freqs = lattice.freqs2d.unsqueeze(0).expand( B, *lattice.freqs2d.shape ) / ctf_params[img_idxs, 0].view(B, 1, 1) c = ctf.compute_ctf( freqs, *torch.split(ctf_params[img_idxs, 1:], 1, 1) ).view(B, -1)[:, lattice_mask] if args.ctf_alg == "flip": ff *= c.sign() ctf_mul = torch.tensor(np.tile(1, (B, mask_size)), device=device) else: ctf_mul = c else: ctf_mul = torch.tensor(np.tile(1, (B, mask_size)), device=device) if trans is not None: ff = lattice.translate_ht(ff, trans.unsqueeze(1), lattice_mask).view(B, -1) if args.tilt: for i in range(B): dose_filters = data.get_dose_filters([img_idxs[i]], lattice, Apix)[0] ctf_mul[i] *= dose_filters[lattice_mask] # Accumulate backprojection results for this batch to the variables storing the # final results for the full dataset as well as the half-maps if applicable ff_coord = lattice.coords[lattice_mask] @ rot add_slice(volume_full, counts_full, ff_coord, ff, D, ctf_mul) if args.half_maps: even_idx = 1 if half_odd else 0 odd_idx = 0 if half_odd else 1 if not half_odd or B > 1: add_slice( volume_half1, counts_half1, ff_coord[even_idx::2], ff[even_idx::2], D, ctf_mul[even_idx::2], ) if half_odd or B > 1: add_slice( volume_half2, counts_half2, ff_coord[odd_idx::2], ff[odd_idx::2], D, ctf_mul[odd_idx::2], ) # When the number of images in the batch is odd, the first image in the # next batch will accumulate to the other half-map and vice versa if B % 2 == 1: half_odd = not half_odd td = time.time() - t1 img_avg = td / Nimg if args.tilt: logger.info( f"Backprojected {Nimg:,d} tilts from {Npart:,d} particles in {td:.2f}s " f"({img_avg:4f}s per tilt image)" ) else: logger.info( f"Backprojected {Nimg:,d} images in {td:.2f}s ({img_avg:4f}s per image)" ) counts_full[counts_full == 0] = 1 counts_half1[counts_half1 == 0] = 1 counts_half2[counts_half2 == 0] = 1 if args.output_sumcount: sums_fl = os.path.join(args.outdir, "backproject.sums") counts_fl = os.path.join(args.outdir, "backproject.counts") write_mrc(sums_fl, volume_full.cpu().numpy(), Apix=Apix) write_mrc(counts_fl, counts_full.cpu().numpy(), Apix=Apix) volume_full = regularize_volume(volume_full, counts_full, args.reg_weight) vol_fl = os.path.join(args.outdir, "backproject.mrc") write_mrc(vol_fl, np.array(volume_full).astype("float32"), Apix=Apix) # Create the half-maps, calculate the FSC curve between them, and save both to file if args.half_maps: volume_half1 = regularize_volume(volume_half1, counts_half1, args.reg_weight) volume_half2 = regularize_volume(volume_half2, counts_half2, args.reg_weight) half_fl1 = os.path.join(args.outdir, "half_map_a.mrc") half_fl2 = os.path.join(args.outdir, "half_map_b.mrc") write_mrc(half_fl1, np.array(volume_half1).astype("float32"), Apix=Apix) write_mrc(half_fl2, np.array(volume_half2).astype("float32"), Apix=Apix) if args.fsc_vals: out_file = os.path.join(args.outdir, "fsc-vals.txt") plot_file = os.path.join(args.outdir, "fsc-plot.png") _ = calculate_cryosparc_fscs( volume_full, volume_half1, volume_half2, apix=Apix, out_file=out_file, plot_file=plot_file, ) ================================================ FILE: cryodrgn/commands/dashboard.py ================================================ """Launch a local web dashboard for cryoDRGN interactive analyses. The dashboard opens in your browser with a particle explorer (scatter, selection, optional thumbnails), pairwise latent panels, the 3-D Latent Space Visualizer, and a command builder. Example ------- $ cryodrgn dashboard $ cryodrgn dashboard 00_trainvae $ cryodrgn dashboard 00_trainvae --epoch 30 --port 8080 $ cryodrgn dashboard 00_trainvae --image-viewer $ cryodrgn dashboard 00_trainvae --particle --filter-max 10000 """ from __future__ import annotations import argparse import logging import webbrowser from threading import Timer logger = logging.getLogger(__name__) def _configure_dashboard_logging(verbosity: int) -> None: """Configure dashboard-related logger levels from ``-v`` count. Levels: - 0 (default): quiet; suppress werkzeug internal/request chatter. - 1 (``-v``): dashboard info logs. - 2 (``-vv``): dashboard debug logs. - 3+ (``-vvv``): include werkzeug debug logs. """ verbosity = max(0, int(verbosity or 0)) if verbosity <= 0: dashboard_level = logging.WARNING web_level = logging.WARNING elif verbosity == 1: dashboard_level = logging.INFO web_level = logging.WARNING elif verbosity == 2: dashboard_level = logging.DEBUG web_level = logging.INFO else: dashboard_level = logging.DEBUG web_level = logging.DEBUG root = logging.getLogger() if not root.handlers: logging.basicConfig( level=min(dashboard_level, web_level), format="%(levelname)s:%(name)s:%(message)s", ) logging.getLogger("cryodrgn.dashboard").setLevel(dashboard_level) logging.getLogger(__name__).setLevel(dashboard_level) # Default suppression target requested by user. logging.getLogger("werkzeug").setLevel(web_level) logging.getLogger("werkzeug._internal").setLevel(web_level) def add_args(parser: argparse.ArgumentParser) -> None: import os parser.add_argument( "outdir", nargs="?", default=None, type=os.path.abspath, help="experiment output directory (optional; omit for command-builder-only launch mode)", ) parser.add_argument( "--epoch", "-e", type=int, default=-1, help="train epoch to load (default: latest epoch with analyze.N/ output)", ) parser.add_argument( "--kmeans", "-k", type=int, default=-1, help="k-means folder kmeansK to use (default: first found under analyze.*)", ) parser.add_argument( "--plot-inds", type=str, default=None, help="optional path to indices.pkl to pre-highlight on the particle explorer", ) parser.add_argument( "--filter-max-points", "--filter-max", type=int, default=None, metavar="N", dest="filter_max_points", help=( "max particles drawn in the web filter scatter (default 500000; " "clamped 50k–2M; same as env CRYODRGN_DASHBOARD_FILTER_MAX_POINTS)" ), ) parser.add_argument( "--host", type=str, default="127.0.0.1", help="bind address (default: %(default)s)", ) parser.add_argument( "--port", "-p", type=int, default=5050, help="port for the dashboard server (default: %(default)s)", ) parser.add_argument( "--no-browser", action="store_true", help="do not open a browser tab automatically", ) view = parser.add_mutually_exclusive_group() view.add_argument( "--particle-selection", "--filter", "--image-viewer", action="store_true", dest="particle_selection", help="open the particle explorer instead of the launch menu", ) view.add_argument( "--pair-grid", action="store_true", help="open the pairwise latent grid instead of the launch menu", ) view.add_argument( "--three-dimensional", action="store_true", help="open the 3-D Latent Space Visualizer instead of the launch menu", ) view.add_argument( "--command-builder", action="store_true", help="open the command builder instead of the launch menu", ) view.add_argument( "--trajectory-creator", action="store_true", help="open the trajectory creator instead of the launch menu", ) parser.add_argument( "--cpus", "-c", type=int, default=4, help="CPU cores for image cache generation (default: %(default)s)", ) parser.add_argument( "--debug", action="store_true", help="Flask debug mode (reloads; not for production)", ) parser.add_argument( "--verbose", "-v", action="count", default=0, help=( "increase dashboard log verbosity (repeat: -v info, -vv debug, " "-vvv includes werkzeug internals)" ), ) def main(args: argparse.Namespace) -> None: import os _configure_dashboard_logging(args.verbose) if args.filter_max_points is not None: os.environ["CRYODRGN_DASHBOARD_FILTER_MAX_POINTS"] = str(args.filter_max_points) outdir = args.outdir command_builder_only = outdir is None view_paths = { "particle_selection": "/explorer", "pair_grid": "/pairplot", "three_dimensional": "/latent-3d", "command_builder": "/command-builder", "trajectory_creator": "/trajectory", } experiment_views = set(view_paths) - {"command_builder"} if command_builder_only and any(getattr(args, f, False) for f in experiment_views): raise ValueError( "Dashboard views that require experiment data need an output directory. " "Use `cryodrgn dashboard ` for explorer/pair-grid/3D/trajectory." ) initial_path = next( (p for flag, p in view_paths.items() if getattr(args, flag, False)), "/", ) if not args.no_browser: def _open() -> None: webbrowser.open(f"http://{args.host}:{args.port}{initial_path}") Timer(1.0, _open).start() from cryodrgn.dashboard.app import run_server if command_builder_only: logger.info( "Starting dashboard in command-builder-only mode at http://%s:%s%s", args.host, args.port, initial_path, ) else: logger.info( "Starting dashboard for %s (epoch=%s) at http://%s:%s%s", outdir, args.epoch, args.host, args.port, initial_path, ) run_server( workdir=outdir, epoch=args.epoch, kmeans=args.kmeans, plot_inds=args.plot_inds, host=args.host, port=args.port, debug=args.debug, cpus=args.cpus, ) ================================================ FILE: cryodrgn/commands/direct_traversal.py ================================================ """Construct a path in z-latent-space interpolating directly between anchor points. Example usage ------------- $ cryodrgn direct_traversal zvals.pkl --anchors anchors.txt $ cryodrgn direct_traversal zvals.pkl --anchors anchors.txt -n 20 -o z-path-new.txt $ cryodrgn direct_traversal zvals.pkl --anchors anchors.txt -n 3 --loop -o """ import os import argparse import numpy as np from cryodrgn import utils def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("zfile", help="Input .pkl file containing z-embeddings") parser.add_argument( "--anchors", required=True, nargs="+", help="List of anchor point indices in the given file, either given " "directly as integers, or in a .txt file(s).", ) parser.add_argument( "-n", type=int, default=6, help="Number of points in between anchors, inclusive (default: %(default)s)", ) parser.add_argument("--loop", action="store_true", help="Loop to first point") parser.add_argument( "--outtxt", "-o", type=os.path.abspath, nargs="?", const="z-path.txt", metavar="Z-PATH.TXT", help="output .txt file for path z-values; " "choose name automatically if flag given with no name", ) def parse_anchors( given_anchors: list[str], zvals: np.ndarray, zfile: str, loop: bool = False ) -> list[int]: anchors = list() for anchor_txt in given_anchors: if os.path.exists(anchor_txt): new_anchors = np.loadtxt(anchor_txt).astype(int).tolist() elif anchor_txt.isnumeric(): new_anchors = [int(anchor_txt)] else: raise ValueError( f"Unrecognized anchor value `{anchor_txt}` which is neither an integer " f"nor a .txt file containing a list of integers!" ) for new_anchor in new_anchors: if new_anchor < 0: raise ValueError( f"Invalid anchor index {new_anchor} is not a positive integer!" ) if new_anchor >= zvals.shape[0]: raise ValueError( f"Invalid anchor index {new_anchor} too big for " f"`{zfile}` containing {zvals.shape[0]} points!" ) anchors += new_anchors if loop: anchors.append(anchors[0]) if len(anchors) < 2: raise ValueError( f"Need at least two anchors for graph traversal; given {len(anchors)}!" ) return anchors def main(args: argparse.Namespace) -> None: z_all = utils.load_pkl(args.zfile) zdim = z_all.shape[1] ind = parse_anchors(args.anchors, z_all, args.zfile, args.loop) z_anchors = z_all[ind] z_path = [] for i in range(len(ind) - 1): z_start = z_anchors[i] z_end = z_anchors[i + 1] z = np.repeat(np.arange(args.n, dtype=np.float32), zdim).reshape(args.n, zdim) z *= (z_end - z_start) / (args.n - 1) z += z_start z_path.append(z[:-1]) z_path.append(z_end.reshape(1, -1)) z_path = np.concatenate(z_path) if args.outtxt: if not os.path.exists(os.path.dirname(args.outtxt)): os.makedirs(os.path.dirname(args.outtxt)) np.savetxt(args.outtxt, z_path) else: print(z_path) ================================================ FILE: cryodrgn/commands/downsample.py ================================================ """Downsample an image stack or volume to a lower resolution by clipping Fourier freqs. Example usage ------------- # Downsample an image stack file to a new stack file $ cryodrgn downsample my_particle_stack.mrcs -D 128 -o particles.128.mrcs # Downsample an image stack and also apply a filtering index $ cryodrgn downsample my_particle_stack.mrcs -D 164 -o particles.164.mrcs \ --ind chosen_particles.pkl # Downsample an image stack saved across many files referenced by a .star file to a # single new image stack file $ cryodrgn downsample my_particle_stack.star -D 128 -o particles.128.mrcs \ --datadir folder_with_subtilts/ # Downsample a .star image stack, preserving the original image stack file structure # and creating a new .star file with image stack saved alongside it (i.e. no # --datadir necessary for future use) $ cryodrgn downsample my_particle_stack.star -D 128 -o particles.128.star \ --datadir folder_with_subtilts/ # Same case as above except specifying a new --datadir using --outdir: $ cryodrgn downsample my_particle_stack.star -D 128 -o particles.128.star \ --datadir folder_with_subtilts/ \ --outdir my_new_datadir/ # Downsample an image stack saved across many files referenced by a .txt file to a # single new image stack file # Try a smaller processing batch size if you are running into memory issues, or a # larger size for faster processing $ cryodrgn downsample my_particle_stack.txt -D 256 -o particles.256.mrcs -b 2000 $ cryodrgn downsample my_particle_stack.txt -D 256 -o particles.256.mrcs -b 20000 # This will create files particles.256.0.mrcs, particles.256.1.mrcs, ..., # particles.256.i.mrcs, where i is equal to particle count // 10000, in addition to # output file particles.256.txt that indexes all of them $ cryodrgn downsample my_particle_stack.mrcs -D 256 -o particles.256.mrcs --chunk 10000 """ import argparse import math import os import logging import time import numpy as np import torch from collections.abc import Iterable from typing import Optional from cryodrgn import fft, utils from cryodrgn.source import ImageSource, StarfileSource, TxtFileSource from cryodrgn.mrcfile import write_mrc, MRCHeader logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: """The command-line arguments for use with `cryodrgn downsample`.""" parser.add_argument( "input", help="Input particles or volume (.mrc, .mrcs, .star, .cs, or .txt)" ) parser.add_argument( "-D", type=int, required=True, help="New box size in pixels, must be even" ) parser.add_argument( "-o", "--outfile", type=os.path.abspath, required=True, help="Output projection stack (.mrc, .mrcs, .star, or .txt)", ) parser.add_argument( "--outdir", type=os.path.abspath, help="Output image stack directory, (default: placed alongside --outfile)", ) parser.add_argument( "-b", "--batch-size", type=int, default=5000, help="Batch size for processing images (default: %(default)s)", ) parser.add_argument( "--is-vol", action="store_true", help="Flag if input .mrc is a volume" ) parser.add_argument( "--chunk", type=int, help="Size of chunks (in # of images, each in its own file) to split particle " "stack when saving", ) parser.add_argument( "--datadir", help="Optionally provide folder containing input .mrcs files " "if loading from a .star or .cs file", ) parser.add_argument( "--max-threads", type=int, default=16, help="Maximum number of CPU cores for parallelization (default: %(default)s)", ) parser.add_argument( "--ind", type=os.path.abspath, metavar="PKL", help="Filter particle stack by these indices", ) def downsample_mrc_images( src: ImageSource, new_box_size: int, out_fl: str, batch_size: int, chunk_size: Optional[int] = None, ) -> None: """Downsample the images in a single particle stack into a new .mrcs file. This utility function also simplifies handling each of the individual .mrcs files listed in a .txt or .star file into a new collection of downsampled .mrcs files. Arguments --------- src A loaded particle image stack. new_box_size The new downsampled box size in pixels. out_fl The output .mrcs file name. batch_size The batch size for processing images; useful for avoiding out-of-memory issues. chunk_size If given, divide output into files each containing this many images. """ if new_box_size > src.D: raise ValueError( f"New box size {new_box_size} cannot be larger " f"than the original box size {src.D}!" ) old_apix = src.apix if old_apix is None: old_apix = 1.0 new_apix = np.round(old_apix * src.D / new_box_size, 6) if isinstance(new_apix, Iterable): new_apix = tuple(set(new_apix)) if len(new_apix) > 1: logger.warning( f"Found multiple A/px values in {src.filenames}, using the first one " f"found {new_apix[0]} for the output .mrcs!" ) new_apix = new_apix[0] def downsample_transform(chunk: torch.Tensor, indices: np.ndarray) -> torch.Tensor: """Downsample an image array by clipping Fourier frequencies.""" start = int(src.D / 2 - new_box_size / 2) stop = int(src.D / 2 + new_box_size / 2) oldft = fft.ht2_center(chunk) newft = oldft[:, start:stop, start:stop] new_chunk = fft.iht2_center(newft) return new_chunk if chunk_size is None: logger.info(f"Saving {out_fl}") header = MRCHeader.make_default_header( nz=src.n, ny=new_box_size, nx=new_box_size, Apix=new_apix, dtype=src.dtype, is_vol=False, ) src.write_mrc( output_file=out_fl, header=header, transform_fn=downsample_transform, chunksize=batch_size, ) # Downsample images, saving one chunk of N images at a time else: nchunks = math.ceil(len(src) / chunk_size) out_mrcs = [f".{i}".join(os.path.splitext(out_fl)) for i in range(nchunks)] chunk_names = [os.path.basename(x) for x in out_mrcs] for i, out_mrc in enumerate(out_mrcs): logger.info(f"Processing chunk {i}") chunk_indices = np.arange(i * chunk_size, min((i + 1) * chunk_size, src.n)) header = MRCHeader.make_default_header( nz=len(chunk_indices), ny=new_box_size, nx=new_box_size, Apix=new_apix, dtype=src.dtype, is_vol=False, ) logger.info(f"Saving {out_mrcs[i]}") src.write_mrc( output_file=out_mrc, header=header, indices=chunk_indices, transform_fn=downsample_transform, chunksize=batch_size, ) # Write a text file with all chunks out_txt = f"{os.path.splitext(out_fl)[0]}.txt" logger.info(f"Saving {out_txt}") with open(out_txt, "w") as f: f.write("\n".join(chunk_names)) def main(args: argparse.Namespace) -> None: """Downsampling the given particle stack into a new stack (see `add_args` above).""" utils.create_basedir(args.outfile) utils.warn_file_exists(args.outfile) out_ext = os.path.splitext(args.outfile)[1] t0 = time.time() # Load filtering indices if provided ind = None if args.ind is not None: assert not args.is_vol logger.info(f"Filtering image dataset with {args.ind}") ind = utils.load_pkl(args.ind).astype(int) # Load image data (using pointers instead of raw data unless loading a volume) src = ImageSource.from_file( args.input, lazy=not args.is_vol, indices=ind, datadir=args.datadir, max_threads=args.max_threads, ) if args.D > src.D: raise ValueError( f"New box size {args.D=} can't be larger " f"than the original box size {src.D}!" ) if args.D % 2 != 0: raise ValueError(f"New box size {args.D=} is not even!") # Downsample a single file containing a volume into another volume if args.is_vol: start = int(src.D / 2 - args.D / 2) stop = int(src.D / 2 + args.D / 2) old_imgs = src.images() oldft = fft.htn_center(old_imgs) logger.info(oldft.shape) newft = oldft[start:stop, start:stop, start:stop] logger.info(newft.shape) new = np.array(fft.ihtn_center(newft)).astype(np.float32) logger.info(f"Saving {args.outfile}") write_mrc(args.outfile, array=new, is_vol=True) # Downsample images into a .mrcs image stack file, no matter the input format was elif out_ext in {".mrcs", ".mrc"}: downsample_mrc_images(src, args.D, args.outfile, args.batch_size, args.chunk) # Downsample images referenced in a .star file, using the original image stack file # structure where possible elif out_ext in {".star", ".txt"}: if args.chunk is not None: raise ValueError("Chunked output only available for .mrcs output!") if out_ext == ".star" and not isinstance(src, StarfileSource): raise ValueError( f"To write output to a .star file you must use a .star file as input, " f"instead was given {args.input=} !" ) if out_ext == ".txt" and not isinstance(src, TxtFileSource): raise ValueError( f"To specify a .txt file as output you must use a .txt file as input, " f"instead was given {args.input=} !" ) outdir = args.outdir or os.path.dirname(args.outfile) if out_ext == ".txt" and not os.path.isabs(outdir): outdir = os.path.join( os.path.dirname(os.path.abspath(args.outfile)), outdir, ) outdir = os.path.abspath(outdir) os.makedirs(outdir, exist_ok=True) logger.info(f"Storing downsampled stacks in new --datadir `{outdir}`...") basepath = os.path.dirname(os.path.commonprefix([p for p, _ in src.sources])) newpaths = { oldpath: os.path.join(outdir, os.path.relpath(oldpath, basepath)) for oldpath, _ in src.sources } for fl, fl_src in src.sources: os.makedirs(os.path.dirname(newpaths[fl]), exist_ok=True) downsample_mrc_images( fl_src, args.D, newpaths[fl], args.batch_size, chunk_size=None ) src.df["__mrc_filepath"] = src.df["__mrc_filepath"].map(newpaths) if out_ext == ".star": src.df["__mrc_filename"] = [ os.path.relpath(newpath, outdir) for newpath in src.df["__mrc_filepath"] ] else: src.df["__mrc_filename"] = [ os.path.relpath(newpath, os.path.dirname(args.outfile)) for newpath in src.df["__mrc_filepath"] ] if "_rlnImageName" in src.df.columns: src.df["_rlnImageName"] = [ "@".join([old_name.split("@")[0], os.path.relpath(newpath, outdir)]) for old_name, newpath in zip( src.df["_rlnImageName"].values, src.df["__mrc_filepath"].values ) ] if isinstance(src, StarfileSource) and src.resolution is not None: apix = src.apix or 1.0 src.set_optics_values( "_rlnImagePixelSize", np.round(apix * src.resolution / args.D, 6) ) src.write(args.outfile) else: raise ValueError( f"Unrecognized output extension `{out_ext}` " f"not in {{.mrc,.mrcs,.star,.txt}}!" ) logger.info(f"Downsampling completed in {time.time() - t0:.1f} seconds") ================================================ FILE: cryodrgn/commands/eval_images.py ================================================ """Evaluate cryoDRGN model latent variables and loss for a stack of images. Example usage ------------- $ cryodrgn eval_images hand.mrcs het_weights.pkl --config config.pkl -o output/out_eval_images_losses.pkl --out-z output/out_eval_images_z.pkl --poses hand_rot.pkl --log-interval 1 --verbose """ import argparse import os import pickle import pprint from datetime import datetime as dt import logging import numpy as np import torch from cryodrgn import config, ctf, dataset from cryodrgn.commands.train_vae import loss_function, preprocess_input, run_batch from cryodrgn.models import HetOnlyVAE from cryodrgn.pose import PoseTracker logger = logging.getLogger(__name__) def add_args(parser): parser.add_argument( "particles", type=os.path.abspath, help="Input particles (.mrcs, .star, .cs, or .txt)", ) parser.add_argument("weights", help="Model weights") parser.add_argument("-c", "--config", metavar="PKL", help="CryoDRGN configuration") parser.add_argument( "-o", metavar="PKL", type=os.path.abspath, required=True, help="Output pickle for losses", ) parser.add_argument( "--out-z", metavar="PKL", type=os.path.abspath, required=True, help="Output pickle for z", ) parser.add_argument( "--poses", type=os.path.abspath, required=True, help="Image poses (.pkl)" ) parser.add_argument( "--ctf", metavar="pkl", type=os.path.abspath, help="CTF parameters (.pkl) if particle stack is not phase flipped", ) parser.add_argument( "--log-interval", type=int, default=1000, help="Logging interval in N_IMGS (default: %(default)s)", ) parser.add_argument( "-b", "--batch-size", type=int, default=64, help="Minibatch size (default: %(default)s)", ) parser.add_argument("--beta", type=float, help="KLD weight (default: 1/zdim)") parser.add_argument( "-v", "--verbose", action="store_true", help="Increaes verbosity" ) group = parser.add_argument_group("Dataset loading") group.add_argument( "--uninvert-data", dest="invert_data", action="store_false", help="Do not invert data sign", ) group.add_argument( "--no-window", dest="window", action="store_false", help="Turn off real space windowing of dataset", ) group.add_argument( "--window-r", type=float, default=0.85, help="Windowing radius (default: %(default)s)", ) group.add_argument( "--ind", type=os.path.abspath, help="Filter particle stack by these indices" ) group.add_argument( "--lazy", action="store_true", help="Lazy loading if full dataset is too large to fit in memory", ) group.add_argument( "--datadir", type=os.path.abspath, help="Path prefix to particle stack if loading relative paths from a .star or .cs file", ) group.add_argument( "--max-threads", type=int, default=16, help="Maximum number of CPU cores for data loading (default: %(default)s)", ) group = parser.add_argument_group("Tilt series paramters") group.add_argument( "--ntilts", type=int, help="Number of tilts to encode (default: %(default)s)", ) group.add_argument( "--random-tilts", action="store_true", help="Randomize ordering of tilts series to encoder", ) group.add_argument( "--t-emb-dim", type=int, default=128, help="Intermediate embedding dimension (default: %(default)s)", ) group.add_argument( "--tlayers", type=int, default=3, help="Number of hidden layers (default: %(default)s)", ) group.add_argument( "--tdim", type=int, default=1024, help="Number of nodes in hidden layers (default: %(default)s)", ) group.add_argument( "--dose-per-tilt", type=float, help="Expected dose per tilt (electrons/A^2 per tilt) (default: %(default)s)", ) group.add_argument( "--angle-per-tilt", type=float, default=3, help="Tilt angle increment per tilt in degrees (default: %(default)s)", ) return parser def eval_batch( model, lattice, y, rot, trans, beta, ntilts=None, ctf_params=None, yr=None ): if trans is not None: y = preprocess_input(y, lattice, trans) z_mu, z_logvar, z, y_recon, mask = run_batch( model, lattice, y, rot, ntilts, ctf_params, yr ) loss, gen_loss, kld = loss_function( z_mu, z_logvar, y, ntilts, y_recon, mask, beta, beta_control=None ) return ( z_mu.detach().cpu().numpy(), z_logvar.detach().cpu().numpy(), loss.item(), gen_loss.item(), kld.item(), ) def main(args): if args.verbose: logger.setLevel(logging.DEBUG) t1 = dt.now() # Create the directories where the eval outputs will be saved if not os.path.exists(os.path.dirname(args.o)): os.makedirs(os.path.dirname(args.o)) if not os.path.exists(os.path.dirname(args.out_z)): os.makedirs(os.path.dirname(args.out_z)) # Find whether there is a GPU device to compute on and set the device use_cuda = torch.cuda.is_available() device = torch.device("cuda" if use_cuda else "cpu") logger.info("Use cuda {}".format(use_cuda)) if not use_cuda: logger.warning("WARNING: No GPUs detected") logger.info(args) cfg = config.load(args.config) logger.info("Loaded configuration:") pprint.pprint(cfg) # Load the particle stack used as input for the reconstruction model if args.ind is not None: logger.info("Filtering image dataset with {}".format(args.ind)) ind = pickle.load(open(args.ind, "rb")) else: ind = None if "encode_mode" in cfg["model_args"]: enc_mode = cfg["model_args"]["encode_mode"] else: raise NotImplementedError( "Image evaluation not available when using " "an autodecoder reconstruction model!" ) if enc_mode != "tilt": args.use_real = enc_mode == "conv" # Must be False data = dataset.ImageDataset( mrcfile=args.particles, lazy=args.lazy, norm=cfg["dataset_args"]["norm"], invert_data=args.invert_data, ind=ind, keepreal=args.use_real, window=args.window, datadir=args.datadir, window_r=args.window_r, max_threads=args.max_threads, device=device, ) else: assert enc_mode == "tilt" data = dataset.TiltSeriesData( # FIXME: maybe combine with above? args.particles, args.ntilts, args.random_tilts, norm=cfg["dataset_args"]["norm"], invert_data=args.invert_data, ind=ind, keepreal=args.use_real, window=args.window, datadir=args.datadir, max_threads=args.max_threads, window_r=args.window_r, device=device, dose_per_tilt=args.dose_per_tilt, angle_per_tilt=args.angle_per_tilt, ) Nimg = data.N D = data.D if enc_mode == "conv": assert D - 1 == 64, "Image size must be 64x64 for convolutional encoder" # load poses posetracker = PoseTracker.load(args.poses, Nimg, D, None, ind, device=device) # load ctf if args.ctf is not None: if args.use_real: raise NotImplementedError( "Not implemented with real-space encoder. Use phase-flipped images instead" ) logger.info("Loading ctf params from {}".format(args.ctf)) ctf_params = ctf.load_ctf_for_training(D - 1, args.ctf) if args.ind is not None: ctf_params = ctf_params[ind] ctf_params = torch.tensor(ctf_params, device=device) else: ctf_params = None # instantiate model model, lattice = HetOnlyVAE.load(cfg, args.weights, device=device) model.eval() z_mu_all = [] z_logvar_all = [] gen_loss_accum = 0 kld_accum = 0 loss_accum = 0 batch_it = 0 data_generator = dataset.make_dataloader( data, batch_size=args.batch_size, shuffle=False ) zdim = cfg["model_args"]["zdim"] beta = 1.0 / zdim if args.beta is None else args.beta for minibatch in data_generator: ind = minibatch["index"].to(device) y = minibatch["y"].to(device) B = len(ind) batch_it += B yr = None if args.use_real: assert hasattr(data, "particles_real") yr = torch.from_numpy(data.particles_real[ind]).to(device) # type: ignore # PYR02 # TODO -- finish implementing # dose_filters = None if enc_mode == "tilt": tilt_ind = minibatch["tilt_index"].to(device) assert all(tilt_ind >= 0), tilt_ind rot, tran = posetracker.get_pose(tilt_ind.view(-1)) ctf_param = ( ctf_params[tilt_ind.view(-1)] if ctf_params is not None else None ) y = y.view(-1, D, D) # Apix = ctf_params[0, 0] if ctf_params is not None else None # if args.dose_per_tilt is not None: # dose_filters = data.get_dose_filters(tilt_ind, lattice, Apix) else: rot, tran = posetracker.get_pose(ind) ctf_param = ctf_params[ind] if ctf_params is not None else None z_mu, z_logvar, loss, gen_loss, kld = eval_batch( model, lattice, y, rot, tran, beta, args.ntilts, ctf_params=ctf_param, yr=yr ) z_mu_all.append(z_mu) z_logvar_all.append(z_logvar) # logging gen_loss_accum += gen_loss * B kld_accum += kld * B loss_accum += loss * B if batch_it % args.log_interval == 0: logger.info( "# [{}/{} images] gen loss={:.4f}, kld={:.4f}, beta={:.4f}, loss={:.4f}".format( batch_it, Nimg, gen_loss, kld, beta, loss ) ) logger.info( "# =====> Average gen loss = {:.6}, KLD = {:.6f}, total loss = {:.6f}".format( gen_loss_accum / Nimg, kld_accum / Nimg, loss_accum / Nimg ) ) z_mu_all = np.vstack(z_mu_all) z_logvar_all = np.vstack(z_logvar_all) with open(args.out_z, "wb") as f: pickle.dump(z_mu_all, f) pickle.dump(z_logvar_all, f) with open(args.o, "wb") as f: pickle.dump( { "loss": loss_accum / Nimg, "recon": gen_loss_accum / Nimg, "kld": kld_accum / Nimg, }, f, ) logger.info("Finished in {}".format(dt.now() - t1)) if __name__ == "__main__": parser = argparse.ArgumentParser(description=__doc__) args = add_args(parser).parse_args() main(args) ================================================ FILE: cryodrgn/commands/eval_vol.py ================================================ """Evaluate the decoder of a heterogeneous model at given z-latent-space co-ordinates. Example usage ------------- # This model used the default of zdim=8 $ cryodrgn eval_vol 004_vae128/weights.pkl -c 004_vae128/config.yaml \ -o zero-vol.mrc -z 0 0 0 0 0 0 0 0 # We can instead specify a z-latent-space path instead of a single location # Here the model was trained using zdim=4 $ cryodrgn eval_vol 004_vae128/weights.pkl -c 004_vae128/config.yaml -o zero-vol.mrc \ --z-start 0 -1 0 0 --z-end 1 1 1 1 """ import argparse import os import pprint from datetime import datetime as dt import logging import numpy as np import torch from cryodrgn import config from cryodrgn.models import HetOnlyVAE, load_decoder from cryodrgn.source import write_mrc from cryodrgn import utils logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("weights", help="Model weights") parser.add_argument( "-c", "--config", metavar="YAML", required=True, help="CryoDRGN config.yaml file", ) parser.add_argument( "-o", type=os.path.abspath, required=True, help="Output .mrc or directory" ) parser.add_argument("--device", type=int, help="Optionally specify CUDA device") parser.add_argument( "--prefix", default="vol_", help="Prefix when writing out multiple .mrc files (default: %(default)s)", ) parser.add_argument( "-v", "--verbose", action="store_true", help="Increase verbosity" ) group = parser.add_argument_group("Specify z values") group.add_argument("-z", type=np.float32, nargs="*", help="Specify one z-value") group.add_argument( "--z-start", type=np.float32, nargs="*", help="Specify a starting z-value" ) group.add_argument( "--z-end", type=np.float32, nargs="*", help="Specify an ending z-value" ) group.add_argument( "-n", type=int, default=10, help="Number of structures between [z_start, z_end]" ) group.add_argument("--zfile", help="Text file with z-values to evaluate") group = parser.add_argument_group("Volume arguments") group.add_argument( "--Apix", type=float, default=1, help="Pixel size to add to .mrc header (default: %(default)s A/pix)", ) group.add_argument( "--flip", action="store_true", help="Flip handedness of output volume" ) group.add_argument( "--invert", action="store_true", help="Invert contrast of output volume" ) group.add_argument( "-d", "--downsample", type=int, help="Downsample volumes to this box size (pixels)", ) group.add_argument( "--low-pass", type=float, help="Low-pass filter resolution in Angstroms (need to specify --Apix)", ) group.add_argument( "--crop", type=int, help="crop volume to this box size after downsampling or low-pass filtering (pixels)", ) group.add_argument( "--vol-start-index", type=int, default=1, help="Default value of start index for volume generation (default: %(default)s)", ) def check_inputs(args: argparse.Namespace) -> None: if args.z_start: assert args.z_end, "Must provide --z-end with argument --z-start" assert ( sum((bool(args.z), bool(args.z_start), bool(args.zfile))) == 1 ), "Must specify either -z OR --z-start/--z-end OR --zfile" def postprocess_vol(vol, args): if args.flip: vol = vol.flip([0]) if args.invert: vol *= -1 if args.low_pass: vol = utils.low_pass_filter(vol, args.Apix, args.low_pass) if args.crop: vol = utils.crop_real_space(vol, args.crop) return vol def reset_origin(oldD, cropD, Apix): """Reset origin for cropped volume from (0,0,0) to align with uncropped volume""" org = {} a = int(oldD / 2 - cropD / 2) org["xorg"] = a * Apix org["yorg"] = a * Apix org["zorg"] = a * Apix return org def main(args: argparse.Namespace) -> None: if args.verbose: logger.setLevel(logging.DEBUG) check_inputs(args) t1 = dt.now() # Find whether there is a GPU device to compute on and set the device if args.device is not None: device = torch.device(f"cuda:{args.device}") else: use_cuda = torch.cuda.is_available() device = torch.device("cuda" if use_cuda else "cpu") logger.info("Use cuda {}".format(use_cuda)) if not use_cuda: logger.warning("WARNING: No GPUs detected") logger.info(args) cfg = config.load(args.config) logger.info("Loaded configuration:") cfg = config.load(args.config) pprint.pprint(cfg) D = cfg["lattice_args"]["D"] # image size + 1 zdim = cfg["model_args"]["zdim"] norm = [float(x) for x in cfg["dataset_args"]["norm"]] if args.downsample: if args.downsample % 2 != 0: raise ValueError(f"Boxsize {args.downsample} is not even!") if args.downsample >= D: raise ValueError( f"New boxsize {args.downsample} must be " f"smaller than original box size {D}!" ) # load model is_vae = "players" in cfg["model_args"] # could be improved if is_vae: model, lattice = HetOnlyVAE.load(cfg, args.weights, device=device) decoder = model.decoder else: decoder, lattice = load_decoder(cfg, args.weights, device=device) decoder.eval() # Multiple z if args.z_start or args.zfile: # Get z values if args.z_start: args.z_start = np.array(args.z_start) args.z_end = np.array(args.z_end) z = np.repeat(np.arange(args.n, dtype=np.float32), zdim).reshape( (args.n, zdim) ) z *= (args.z_end - args.z_start) / (args.n - 1) # type: ignore z += args.z_start else: z = np.loadtxt(args.zfile).reshape(-1, zdim) os.makedirs(args.o, exist_ok=True) logger.info(f"Generating {len(z)} volumes") for i, zz in enumerate(z, start=args.vol_start_index): logger.info(zz) if args.downsample: extent = lattice.extent * (args.downsample / (D - 1)) vol = decoder.eval_volume( lattice.get_downsample_coords(args.downsample + 1), args.downsample + 1, extent, norm, zz, ) else: vol = decoder.eval_volume( lattice.coords, lattice.D, lattice.extent, norm, zz ) out_mrc = "{}/{}{:03d}.mrc".format(args.o, args.prefix, i) org = reset_origin(vol.shape[0], args.crop, args.Apix) if args.crop else {} vol = postprocess_vol(vol, args) write_mrc( out_mrc, np.array(vol.cpu()).astype(np.float32), Apix=args.Apix, **org ) # Single z else: z = np.array(args.z) logger.info(z) if args.downsample: extent = lattice.extent * (args.downsample / (D - 1)) vol = decoder.eval_volume( lattice.get_downsample_coords(args.downsample + 1), args.downsample + 1, extent, norm, z, ) else: vol = decoder.eval_volume( lattice.coords, lattice.D, lattice.extent, norm, z ) org = reset_origin(vol.shape[0], args.crop, args.Apix) if args.crop else {} vol = postprocess_vol(vol, args) write_mrc(args.o, np.array(vol.cpu()).astype(np.float32), Apix=args.Apix, **org) td = dt.now() - t1 logger.info(f"Finished in {td}") ================================================ FILE: cryodrgn/commands/filter.py ================================================ """Interactive filtering of particles plotted using various model variables. This command opens an interactive interface in which the particles (or tilts) used in the given reconstruction experiment are plotted as a 2-d scatter plot with trained model variables as the axes values. This interface allows for lasso-type selection of particles within this space which can then be saved upon closing the window; you can also colour the points by a third model variable, or select another pair of model variables to use as axes. Note that `cryodrgn analyze` must be run first in the given workdir using the epoch to filter on! Example usage ------------- # If no epoch is given, the default is to find the last available epoch in the workdir $ cryodrgn filter 00_trainvae # Choose an epoch yourself; save final selection to `indices.pkl` without prompting $ cryodrgn filter my_outdir --epoch 30 -f # Choose another epoch; this time choose file name but pre-select directory to save in $ cryodrgn filter my_outdir --epoch 30 --sel-dir /data/my_indices/ # If you have done multiple k-means clusterings, you can pick which one to use $ cryodrgn filter my_outdir/ -k 25 # If you already have indices you can start by plotting them $ cryodrgn filter my_outdir/01_trainvae --plot-inds candidate-particles.pkl """ import os import pickle import argparse import yaml import re import logging from typing import Optional, Sequence import numpy as np import pandas as pd from scipy.spatial import transform import matplotlib.pyplot as plt import seaborn as sns from matplotlib import colors from matplotlib.backend_bases import MouseEvent, MouseButton from matplotlib.widgets import LassoSelector, RadioButtons, Button from matplotlib.path import Path as PlotPath from matplotlib.gridspec import GridSpec try: import matplotlib matplotlib.use("TkAgg") except ImportError: # If TkAgg is not available, fall back upon the default interactive backend. pass from cryodrgn import analysis, utils from cryodrgn.dataset import ImageDataset, TiltSeriesData logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: """Specifies the command-line interface used by `cryodrgn filter`.""" parser.add_argument( "outdir", type=os.path.abspath, help="experiment output directory" ) parser.add_argument( "--epoch", "-e", type=int, default=-1, help="which train epoch to use for filtering", ) parser.add_argument( "--kmeans", "-k", type=int, default=-1, help="which set of k-means clusters to use for filtering", ) parser.add_argument( "--force", "-f", action="store_true", help="save selection to `indices.pkl` without prompting", ) parser.add_argument( "--plot-inds", type=str, help="path to a file containing previously selected indices " "that will be plotted at the beginning", ) parser.add_argument( "--sel-dir", type=str, help="directory to save the particle selection into", ) def main(args: argparse.Namespace) -> None: """Launching the interactive interface for filtering particles from command-line.""" if args.sel_dir is not None: if not os.path.exists(args.sel_dir): raise ValueError(f"Directory {args.sel_dir} does not exist!") elif not os.path.isdir(args.sel_dir): raise ValueError(f"Path {args.sel_dir} is not a directory!") workdir = args.outdir epoch = args.epoch kmeans = args.kmeans plot_inds = args.plot_inds train_configs_file = os.path.join(workdir, "config.yaml") if not os.path.exists(train_configs_file): raise ValueError("Missing config.yaml file in given output folder!") conf_fls = [fl for fl in os.listdir(workdir) if re.fullmatch(r"z\.[0-9]+\.pkl", fl)] if not conf_fls: raise NotImplementedError( "Filtering is not available for the output " "of homogeneous reconstruction!" ) with open(train_configs_file, "r") as f: train_configs = yaml.safe_load(f) # Default behavior: use latest epoch in the output folder with available results if epoch == -1: epoch = max(int(x.split(".")[1]) for x in conf_fls) logger.info(f"Using epoch {epoch} for filtering...") # Find folder containing analysis outputs for the given epoch; load z-latent-space # embeddings produced by the heterogeneous reconstruction model anlzdir = os.path.join(workdir, f"analyze.{epoch}") if not os.path.isdir(anlzdir): raise ValueError( f"No analysis available for epoch {epoch} " f"— first run `cryodrgn analyze {workdir} {epoch}`" ) z = utils.load_pkl(os.path.join(workdir, f"z.{epoch}.pkl")) # Get poses either from input file or from reconstruction results if ab-initio if "poses" in train_configs["dataset_args"]: pose_pkl = train_configs["dataset_args"]["poses"] else: pose_pkl = os.path.join(workdir, f"pose.{epoch}.pkl") # Load poses and initial indices for plotting if they have been specified rot, trans = utils.load_pkl(pose_pkl) if train_configs["dataset_args"]["ctf"] is not None: ctf_params = utils.load_pkl(train_configs["dataset_args"]["ctf"]) else: ctf_params = None # Load the set of indices used to filter original dataset and apply it to inputs; # we also need the number of particles in the dataset to produce inverse selection pre_indices = None if plot_inds is None else utils.load_pkl(plot_inds) if "encode_mode" in train_configs["model_args"]: enc_mode = train_configs["model_args"]["encode_mode"] else: enc_mode = "autodec" # Load the set of indices used to filter the original dataset and apply it to inputs if isinstance(train_configs["dataset_args"]["ind"], int): indices = slice(train_configs["dataset_args"]["ind"]) elif train_configs["dataset_args"]["ind"] is not None: indices = utils.load_pkl(train_configs["dataset_args"]["ind"]) else: indices = None imgs_fl = train_configs["dataset_args"]["particles"] if ctf_params is not None and enc_mode != "tilt": all_indices = np.array(range(ctf_params.shape[0])) # For tilt-series inputs we can't use the (tilt-level) CTF parameters to get the # number of particles, so we need to load the tilt-series data itself elif enc_mode == "tilt": pt, tp = TiltSeriesData.parse_particle_tilt(imgs_fl) all_indices = np.array(range(len(pt))) # We thus also need to load the image dataset metadata to get the number of # particles for inverse selection in the case of SPA inputs with no CTF parameters else: all_indices = np.array(range(len(ImageDataset(mrcfile=imgs_fl, lazy=True)))) if indices is not None: ctf_params = ctf_params[indices, :] if ctf_params is not None else None all_indices = all_indices[indices] # We only need to filter the poses if they weren't generated by the model if "poses" in train_configs["dataset_args"]: rot = rot[indices, :, :] trans = trans[indices, :] # Load PCA and UMAP clusterings of z-latent-space embeddings of particles, and the # k-means segmentations of these clusterings pc, pca = analysis.run_pca(z) umap = utils.load_pkl(os.path.join(anlzdir, "umap.pkl")) if kmeans == -1: kmeans_dirs = [ d for d in os.listdir(anlzdir) if os.path.isdir(os.path.join(anlzdir, d)) and re.match(r"^kmeans[0-9]+$", d) ] if len(kmeans_dirs) == 0: raise RuntimeError( "Did not find any k-means clustering result " "outputs for this experiment!" ) kmeans_dir = os.path.join(anlzdir, kmeans_dirs[0]) if len(kmeans_dirs) > 1: print( "Found more than one set of k-means results but no " "particular k-means set specified, " f"defaulting to {kmeans_dir}" ) else: kmeans_dir = os.path.join(anlzdir, f"kmeans{kmeans}") if not os.path.exists(kmeans_dir): raise ValueError( "This experiment does not contain results for " f"k-means clustering using k={kmeans}!" ) kmeans_lbls = utils.load_pkl(os.path.join(kmeans_dir, "labels.pkl")) znorm = np.sum(z**2, axis=1) ** 0.5 if rot.shape[0] == z.shape[0]: plot_df = analysis.load_dataframe( z=z, pc=pc, euler=transform.Rotation.from_matrix(rot).as_euler("zyz", degrees=True), trans=trans, labels=kmeans_lbls, umap=umap, znorm=znorm, ) if ctf_params is not None: plot_df["df1"] = ctf_params[:, 2] plot_df["df2"] = ctf_params[:, 3] plot_df["dfang"] = ctf_params[:, 4] plot_df["phase"] = ctf_params[:, 8] # Tilt-series outputs have tilt-level CTFs and poses but particle-level model # results, thus we ignore the former in this case for now else: plot_df = analysis.load_dataframe( z=z, pc=pc, labels=kmeans_lbls, umap=umap, znorm=znorm ) # Launch the plot and the interactive command-line prompt; once points are selected, # close the figure to avoid interference with other plots selector = SelectFromScatter(plot_df, pre_indices) selected_indices = [all_indices[i] for i in selector.indices] plt.close() if selected_indices: select_str = " ... ".join( [ ",".join([str(i) for i in selected_indices[:6]]), ",".join([str(i) for i in selected_indices[-6:]]), ] ) print( f"Selected {len(selected_indices)} particles from original list of " f"{len(all_indices)} particles numbered " f"[{min(all_indices)}, ... , {max(all_indices)}]:\n{select_str}" ) if args.force: filename = "indices" else: if args.sel_dir: sel_msg = f"Enter filename to save selection under {args.sel_dir} " else: sel_msg = "Enter filename to save selection " filename = input(sel_msg + "(absolute, without extension):").strip() if args.sel_dir: filename = os.path.join(args.sel_dir, filename) # Saving the selected indices if filename: selected_dir = os.path.dirname(filename) if selected_dir: os.makedirs(selected_dir, exist_ok=True) selected_full_path = filename + ".pkl" print(f"Saving selection to `{selected_full_path}`") with open(selected_full_path, "wb") as file: pickle.dump(np.array(selected_indices, dtype=int), file) # Saving the inverse selection inverse_filename = filename + "_inverse.pkl" inverse_indices = np.setdiff1d(all_indices, selected_indices) print(f"Saving inverse selection to `{inverse_filename}`") with open(inverse_filename, "wb") as file: pickle.dump(np.array(inverse_indices, dtype=int), file) else: print("Exiting without having made a selection.") class SelectFromScatter: """An interactive scatterplot for choosing particles using a lasso tool.""" def __init__( self, data_table: pd.DataFrame, pre_indices: Optional[Sequence[int]] = None ) -> None: self.data_table = data_table self.scatter = None # Create a plotting region subdivided into three parts vertically, the middle # big part being used for the scatterplot and the thin sides used for legends self.fig = plt.figure(constrained_layout=True) gs = self.gridspec() self.main_ax = self.fig.add_subplot(gs[:, 1]) # Find the columns in the given data frame that can be used as plotting # covariates based on being a numeric non-index column self.select_cols = [ col for col in data_table.select_dtypes("number").columns if col != "index" ] self.xcol, self.ycol = "UMAP1", "UMAP2" self.color_col = "None" self.pnt_colors = None # Create user interfaces for selecting the covariates to plot and each axis lax = self.fig.add_subplot(gs[0, 0]) lax.axis("off") lax.set_title("choose\nx-axis", size=13) self.menu_x = RadioButtons(lax, labels=self.select_cols, active=0) self.menu_x.on_clicked(self.update_xaxis) rax = self.fig.add_subplot(gs[1, 0]) rax.axis("off") rax.set_title("choose\ny-axis", size=13) self.menu_y = RadioButtons(rax, labels=self.select_cols, active=1) self.menu_y.on_clicked(self.update_yaxis) # Create interface for coloring the plotted points by the values of a covariate cax = self.fig.add_subplot(gs[:, 2]) cax.axis("off") cax.set_title("choose\ncolors", size=13) self.menu_col = RadioButtons(cax, labels=["None"] + self.select_cols, active=0) self.menu_col.on_clicked(self.choose_colors) # Add the interface buttons for saving a selection to file and exiting without # saving; the save button is only made visible when a selection is made self.save_ax = self.fig.add_subplot(gs[2, 0]) self.exit_ax = self.fig.add_subplot(gs[3, 0]) self.save_btn = Button( self.save_ax, "Save Selection", color="#164316", hovercolor="#01BC01", ) self.exit_btn = Button( self.exit_ax, "Exit Without Saving", color="#601515", hovercolor="#BA0B0B", ) self.save_btn.label.set_color("white") self.exit_btn.label.set_color("white") self.save_btn.on_clicked(self.save_click) self.exit_btn.on_clicked(self.exit_click) self.save_ax.set_visible(False) self.exit_ax.set_visible(True) # Create and initialize user interface for selecting points in the scatterplot self.lasso = LassoSelector(self.main_ax, onselect=self.choose_points) self.indices = pre_indices if pre_indices is not None else list() self.pik_txt = None self.hover_txt = None self.handl_id = self.fig.canvas.mpl_connect( "motion_notify_event", self.hover_points ) self.fig.canvas.mpl_connect("button_press_event", self.on_click) self.fig.canvas.mpl_connect("button_release_event", self.on_release) self.plot() def gridspec(self) -> GridSpec: """Defines the layout of the plots and menus in the interactive interface.""" return self.fig.add_gridspec( 4, 3, width_ratios=[1, 7, 1], height_ratios=[7, 7, 1, 1] ) def plot(self) -> None: """Redraw the plot using the current plot info upon e.g. input from user.""" self.main_ax.clear() pnt_colors = ["gray" for _ in range(self.data_table.shape[0])] # With a non-empty selection, change the color of the selected points # and make the save button visible; otherwise, remove the save button again if len(self.indices) > 0: for idx in self.indices: pnt_colors[idx] = "goldenrod" self.save_ax.set_visible(True) else: self.save_ax.set_visible(False) if self.color_col != "None" and len(self.indices) == 0: clr_vals = self.data_table[self.color_col] if clr_vals.dtype == np.int64: use_cmap = sns.color_palette("tab10", as_cmap=True) def use_norm(x): return x elif clr_vals.min() < 0 < clr_vals.max(): use_max = max(abs(clr_vals)) use_norm = colors.Normalize(vmin=-use_max, vmax=use_max) use_cmap = sns.color_palette("Spectral", as_cmap=True) elif clr_vals.max() < 0: use_norm = colors.Normalize(vmin=clr_vals.min(), vmax=0) use_cmap = sns.color_palette("ch:s=1.25,rot=-.7", as_cmap=True) else: use_norm = colors.Normalize(vmin=0, vmax=clr_vals.max()) use_cmap = sns.color_palette("ch:s=0.25,rot=-.7", as_cmap=True) pnt_colors = use_cmap(use_norm(self.data_table[self.color_col])) # Plot the points with the chosen colors and axes on a labelled scatterplot self.scatter = self.main_ax.scatter( x=self.data_table[self.xcol], y=self.data_table[self.ycol], s=1, alpha=0.5, c=pnt_colors, ) self.main_ax.set_xlabel(self.xcol, size=17, weight="semibold") self.main_ax.set_ylabel(self.ycol, size=17, weight="semibold") self.main_ax.set_title("Select Points Manually", size=23, weight="semibold") self.pik_txt = self.main_ax.text( 0.99, 0.01, f"# of selected particles: {len(self.indices)}", size=11, fontstyle="italic", ha="right", va="bottom", transform=self.main_ax.transAxes, ) plt.show() plt.draw() def update_xaxis(self, xlbl: str) -> None: """When we choose a new x-axis label, we remake the plot with the new axes.""" self.xcol = xlbl self.plot() def update_yaxis(self, ylbl: str) -> None: """When we choose a new y-axis label, we remake the plot with the new axes.""" self.ycol = ylbl self.plot() def choose_colors(self, chosen_colors: str) -> None: """User selecting new colors from menu necessitate updating the plot.""" self.color_col = chosen_colors if self.color_col != "None": self.indices = list() self.plot() def choose_points(self, verts: np.array) -> None: """Update the chosen points and the plot when points are circled by the user.""" self.indices = np.where( PlotPath(verts).contains_points(self.scatter.get_offsets()) )[0] self.color_col = "None" self.menu_col.set_active(0) self.plot() def hover_points(self, event: MouseEvent) -> None: """Update the plot label listing points the mouse is currently hovering over.""" # Erase any existing annotation for points hovered over if self.hover_txt is not None and self.hover_txt.get_text(): self.hover_txt.set_text("") self.fig.canvas.draw_idle() # If hovering over the plotting region, find if we are hovering over any points if event.inaxes == self.main_ax: cont, ix = self.scatter.contains(event) if cont: ant_lbls = [ str(int(self.data_table.iloc[x]["index"])) for x in ix["ind"] ] # If there are a lot of points we are hovering over, shorten the label if len(ant_lbls) > 4: ant_lbls = ant_lbls[:4] ant_txt = ",".join(ant_lbls) + ",..." else: ant_txt = ",".join(ant_lbls) # Add the new label to the bottom-left corner and redraw the plot self.hover_txt = self.main_ax.text( 0.01, 0.01, f"hovering over particles:\n{ant_txt}", size=11, fontstyle="italic", ha="left", va="bottom", transform=self.main_ax.transAxes, ) self.fig.canvas.draw_idle() def on_click(self, event: MouseEvent) -> None: """When we click the mouse button to make a selection, we disable hover-text.""" if hasattr(event, "button") and event.button is MouseButton.LEFT: self.fig.canvas.mpl_disconnect(self.handl_id) def on_release(self, event: MouseEvent) -> None: """When the mouse is released after making a selection, re-enable hover-text.""" if hasattr(event, "button") and event.button is MouseButton.LEFT: self.handl_id = self.fig.canvas.mpl_connect( "motion_notify_event", self.hover_points ) def save_click(self, event: MouseEvent) -> None: """When the save button is clicked, we close display.""" if hasattr(event, "button") and event.button is MouseButton.LEFT: # Close the plot so we can move on to saving the selection plt.close("all") def exit_click(self, event: MouseEvent) -> None: """When the exit button is clicked, we clear the selection and close display.""" if hasattr(event, "button") and event.button is MouseButton.LEFT: self.indices = list() plt.close("all") ================================================ FILE: cryodrgn/commands/graph_traversal.py ================================================ """Construct the shortest path along a nearest neighbor graph in the latent z-space. Example usage ------------- # Find the path between kmeans cluster centers from cryodrgn analyze $ cryodrgn graph_traversal my_workdir/z.50.pkl \ --anchors my_workdir/analyze.50/centers_ind.txt \ -o graph_traversal/z-path.txt \ --outind graph_traversal/z-path.ind.txt See also -------- `cryodrgn eval_vol` for generating volumes from the path (See the cryodrgn docs for more info) `cryodrgn direct_traversal` for direct interpolation between points """ import argparse import os import pickle import logging import numpy as np import pandas as pd from typing import List, Tuple from heapq import heappop, heappush import torch from cryodrgn.commands.direct_traversal import parse_anchors from datetime import datetime as dt logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: """The command-line arguments for use with `cryodrgn graph_traversal`.""" parser.add_argument("zfile", help="Input .pkl file containing z-embeddings") parser.add_argument( "--anchors", required=True, nargs="+", help="List of anchor point indices in the given file, either given " "directly as integers, or in a .txt file(s).", ) parser.add_argument( "--max-neighbors", type=int, default=10, help="Maximum number of nearest neighbors to consider when constructing " "the nearest neighbor graph. This limits the number of connections per node, " "improving computational efficiency. (default: %(default)s)", ) parser.add_argument( "--avg-neighbors", type=float, default=5, help="Average number of neighbors to aim for each point in the graph. " "This parameter adjusts the maximum distance to ensure a balanced graph " "density. (default: %(default)s)", ) parser.add_argument( "--batch-size", type=int, default=1000, help="Number of data points to process at once when computing nearest " "neighbors. Larger batch sizes may improve speed but require more memory. " "(default: %(default)s)", ) parser.add_argument( "--outtxt", "-o", type=os.path.abspath, default="z-path.txt", metavar="Z-PATH.TXT", help="Output .txt file for path z-values (default: %(default)s)", ) parser.add_argument( "--outind", type=os.path.abspath, default="z-path-indices.txt", metavar="IND-PATH.TXT", help="Output .txt file for path indices (default: %(default)s)", ) parser.add_argument( "--verbose", action="store_true", help="Print path values, indices to screen", ) class GraphLatentTraversor: """An engine for finding a path between images in a z-latent-space embedding.""" def __init__(self, edges: List[Tuple[int, int, float]]) -> None: """ Everything after here is derived from (weights, actions, probs) for computational efficiency Arguments --------- edges: A list of tuples (src, dest, distance) """ # FIXME: nodes and goal nodes should be the same self.nodes = set([x[0] for x in edges] + [x[1] for x in edges]) self.edges = {x: set() for x in self.nodes} self.edge_length = dict() for s, d, L in edges: assert isinstance(s, int) and isinstance(d, int) and isinstance(L, float) self.edges[s].add(d) self.edge_length[(s, d)] = L def find_path(self, src: int, dest: int) -> Tuple[List[int], float]: """Find the shortest path between two nodes in the graph.""" visited = set() unvisited = list() distances = dict() predecessors = dict() distances[src] = 0 heappush(unvisited, (0, src)) while unvisited: # Visit the neighbors dist, v = heappop(unvisited) if v in visited or v not in self.edges: continue visited.add(v) if v == dest: path = list() pred = v while pred is not None: path.append(pred) pred = predecessors.get(pred, None) return path[::-1], dist for neighbor in self.edges[v]: if neighbor not in visited: new_distance = dist + self.edge_length[(v, neighbor)] if new_distance < distances.get(neighbor, float("inf")): distances[neighbor] = new_distance heappush(unvisited, (new_distance, neighbor)) predecessors[neighbor] = v # Couldn't find a path return None, None def main(args: argparse.Namespace) -> None: """Find the shortest path in a z-space neighbor graph (see `add_args` above).""" zdata_np = pickle.load(open(args.zfile, "rb")) zdata = torch.from_numpy(zdata_np) use_cuda = torch.cuda.is_available() print(f"Use cuda {use_cuda}") device = torch.device("cuda" if use_cuda else "cpu") zdata = zdata.to(device) N, D = zdata.shape anchors = parse_anchors(args.anchors, zdata, args.zfile) n2 = (zdata * zdata).sum(-1, keepdim=True) B = min(args.batch_size, N) max_neighbors = min(args.max_neighbors, B) avg_neighbors = min(args.avg_neighbors, B) ndist = torch.empty(N, max_neighbors, device=device) neighbors = torch.empty(N, max_neighbors, dtype=torch.long, device=device) for i in range(0, N, B): # (a-b)^2 = a^2 + b^2 - 2ab print(f"Working on images {i}-{min(N, i+B)}") batch_dist = n2[i : i + B] + n2.t() - 2 * torch.mm(zdata[i : i + B], zdata.t()) ndist[i : i + B], neighbors[i : i + B] = batch_dist.topk( max_neighbors, dim=-1, largest=False ) assert ndist.min() >= -1e-3, ndist.min() # convert d^2 to d ndist = ndist.clamp(min=0).pow(0.5) if args.avg_neighbors: total_neighbors = int(N * avg_neighbors) max_dist = ndist.view(-1).topk(total_neighbors, largest=False)[0][-1] else: max_dist = None print( f"Max dist between neighbors: {max_dist:.4g} " f"(to enforce average of {avg_neighbors} neighbors)" ) if max_dist is not None: max_dist = max_dist.to("cpu") neighbors = neighbors.to("cpu") ndist = ndist.to("cpu") edges = [] for i in range(neighbors.shape[0]): for j in range(neighbors.shape[1]): if max_dist is None or ndist[i, j] < max_dist: edges.append((int(i), int(neighbors[i, j]), float(ndist[i, j]))) graph = GraphLatentTraversor(edges) full_path = list() zdata_df = pd.DataFrame() t1 = dt.now() for i in range(len(anchors) - 1): anchor_str = f"{anchors[i]}->{anchors[i + 1]}" src, dest = anchors[i], anchors[i + 1] path, total_distance = graph.find_path(src, dest) path_zdata = zdata[path].cpu().numpy() dists = ((path_zdata[1:, :] - path_zdata[0:-1, :]) ** 2).sum(axis=1) ** 0.5 if path is not None: if full_path and full_path[-1] == path[0]: path = path[1:] else: dists = [0] + dists.tolist() new_df = pd.DataFrame( zdata_np[path], index=path, columns=[f"z{i + 1}" for i in range(D)], ) new_df["dist"] = dists zdata_df = pd.concat([zdata_df, new_df]) full_path += path euc_dist = ((path_zdata[0] - path_zdata[-1]) ** 2).sum() ** 0.5 print(f"Total path distance {anchor_str}: {total_distance:.4g}") print(f" Euclidean distance {anchor_str}: {euc_dist:.4g}") else: logger.warning(f"Could not find a {anchor_str} path!") full_path = None break if full_path: if args.verbose: zdata_df.index = [ f"{i}(a)" if i in anchors else str(i) for i in zdata_df.index ] zdata_df.index.name = "ind" print_data = zdata_df.round(3).to_csv(sep="\t") logger.info(f"Found shortest nearest-neighbor path:\n{print_data}") if args.outind: if not os.path.exists(os.path.dirname(args.outind)): os.makedirs(os.path.dirname(args.outind)) logger.info( f"Saving path indices relative to {args.zfile} to {args.outind}" ) np.savetxt(args.outind, full_path, fmt="%d") if args.outtxt: if not os.path.exists(os.path.dirname(args.outtxt)): os.makedirs(os.path.dirname(args.outtxt)) logger.info(f"Saving path z-values to {args.outtxt}") np.savetxt(args.outtxt, zdata_np[full_path]) t2 = dt.now() elapsed_time = t2 - t1 logger.info(f"Graph traversal completed in {elapsed_time}") elif len(anchors) > 2: logger.warning(f"Could not find a path between {anchors[0]} and {anchors[-1]}!") ================================================ FILE: cryodrgn/commands/parse_ctf_csparc.py ================================================ """Parse CTF parameters from a cryoSPARC particles.cs file""" import argparse import os import pickle import logging import numpy as np from cryodrgn import ctf logger = logging.getLogger(__name__) def add_args(parser): parser.add_argument("cs", help="Input cryosparc particles.cs file") parser.add_argument( "-o", type=os.path.abspath, required=True, help="Output pkl of CTF parameters" ) parser.add_argument( "--png", metavar="PNG", type=os.path.abspath, help="Optionally plot the CTF" ) group = parser.add_argument_group("Optionally provide missing image parameters") group.add_argument("-D", type=int, help="Image size in pixels") group.add_argument("--Apix", type=float, help="Angstroms per pixel") return parser def main(args): if not os.path.exists(args.cs): raise FileNotFoundError(f"Input file {args.cs} not found") if not args.cs.endswith(".cs"): raise ValueError("Input file must be a .cs file") if not args.o.endswith(".pkl"): raise ValueError("Output CTF parameters must be .pkl file") metadata = np.load(args.cs) N = len(metadata) logger.info("{} particles".format(N)) # sometimes blob/shape, blob/psize_A are missing from the .cs file try: D = metadata["blob/shape"][0][0] Apix = metadata["blob/psize_A"] except ValueError: assert args.D, "Must provide image size with -D" assert args.Apix, "Must provide pixel size with --Apix" D = args.D Apix = args.Apix ctf_params = np.zeros((N, 9)) ctf_params[:, 0] = D ctf_params[:, 1] = Apix fields = ( "ctf/df1_A", "ctf/df2_A", "ctf/df_angle_rad", "ctf/accel_kv", "ctf/cs_mm", "ctf/amp_contrast", "ctf/phase_shift_rad", ) for i, f in enumerate(fields): ctf_params[:, i + 2] = metadata[f] if f in ("ctf/df_angle_rad", "ctf/phase_shift_rad"): # convert to degrees ctf_params[:, i + 2] *= 180 / np.pi ctf.print_ctf_params(ctf_params[0]) logger.info("Saving {}".format(args.o)) with open(args.o, "wb") as f: pickle.dump(ctf_params.astype(np.float32), f) if args.png: import matplotlib.pyplot as plt ctf.plot_ctf(int(ctf_params[0, 0]), ctf_params[0, 1], ctf_params[0, 2:]) plt.savefig(args.png) logger.info(args.png) if __name__ == "__main__": parser = argparse.ArgumentParser(description=__doc__) main(add_args(parser).parse_args()) ================================================ FILE: cryodrgn/commands/parse_ctf_star.py ================================================ """Parse contrast transfer function values from a RELION .star file into separate file. This command is often used as a part of preparing inputs for training commands such as `train_vae` and `abinit_homo` when particles are coming from a .star file. Example usage ------------- $ cryodrgn parse_ctf_star particles_from_M.star -o ctf.pkl -D 294 --Apix 1.7 """ import argparse import os import pickle import logging import numpy as np from cryodrgn import ctf from cryodrgn.starfile import Starfile logger = logging.getLogger(__name__) HEADERS = [ "_rlnDefocusU", "_rlnDefocusV", "_rlnDefocusAngle", "_rlnVoltage", "_rlnSphericalAberration", "_rlnAmplitudeContrast", "_rlnPhaseShift", ] def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("star", help="Input") parser.add_argument( "-o", type=os.path.abspath, required=True, help="Output pkl of CTF parameters" ) parser.add_argument( "--png", metavar="PNG", type=os.path.abspath, help="Optionally plot the CTF" ) group = parser.add_argument_group("Optionally provide missing image parameters") group.add_argument("-D", type=int, help="Image size in pixels") group.add_argument("--Apix", type=float, help="Angstroms per pixel") group.add_argument("--kv", type=float, help="Accelerating voltage (kV)") group.add_argument("--cs", type=float, help="Spherical abberation (mm)") group.add_argument("-w", type=float, help="Amplitude contrast ratio") group.add_argument("--ps", type=float, help="Phase shift (deg)") def main(args: argparse.Namespace) -> None: assert args.o.endswith(".pkl"), "Output CTF parameters must be .pkl file" stardata = Starfile(args.star) logger.info(f"{len(stardata)} particles") apix = stardata.apix if apix is None: if args.Apix is None: raise ValueError( f"Cannot find A/px values in {args.star} " f"— must be given manually with --Apix !" ) if args.Apix is not None: apix = args.Apix resolution = stardata.resolution if resolution is None: if args.D is None: raise ValueError( f"Cannot find image size values in {args.star} " f"— must be given manually with -D !" ) if args.D is not None: resolution = args.D # Sometimes CTF parameters are missing from the star file overrides = dict() if args.kv is not None: logger.info(f"Overriding accerlating voltage with {args.kv} kV") overrides[HEADERS[3]] = args.kv if args.cs is not None: logger.info(f"Overriding spherical abberation with {args.cs} mm") overrides[HEADERS[4]] = args.cs if args.w is not None: logger.info(f"Overriding amplitude contrast ratio with {args.w}") overrides[HEADERS[5]] = args.w if args.ps is not None: logger.info(f"Overriding phase shift with {args.ps}") overrides[HEADERS[6]] = args.ps ctf_params = np.zeros((len(stardata), 9)) ctf_params[:, 0] = resolution ctf_params[:, 1] = apix for i, header in enumerate( [ "_rlnDefocusU", "_rlnDefocusV", "_rlnDefocusAngle", "_rlnVoltage", "_rlnSphericalAberration", "_rlnAmplitudeContrast", "_rlnPhaseShift", ] ): ctf_params[:, i + 2] = ( stardata.get_optics_values(header) if header not in overrides else overrides[header] ) logger.info("CTF parameters for first particle:") ctf.print_ctf_params(ctf_params[0]) logger.info("Saving {}".format(args.o)) with open(args.o, "wb") as f: pickle.dump(ctf_params.astype(np.float32), f) if args.png: import matplotlib.pyplot as plt assert args.D, "Need image size to plot CTF" ctf.plot_ctf(args.D, args.Apix, ctf_params[0, 2:]) plt.savefig(args.png) logger.info(args.png) ================================================ FILE: cryodrgn/commands/parse_pose_csparc.py ================================================ """Parse image poses from a cryoSPARC .cs metafile""" import argparse import os import pickle import logging import numpy as np import torch from cryodrgn import lie_tools logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("input", help="Cryosparc .cs file") parser.add_argument( "--abinit", action="store_true", help="Flag if results are from ab-initio reconstruction", ) parser.add_argument( "--hetrefine", action="store_true", help="Flag if results are from a heterogeneous refinements (default: homogeneous refinement)", ) parser.add_argument( "-D", type=int, required=True, help="Box size of reconstruction (pixels)" ) parser.add_argument( "-o", metavar="PKL", type=os.path.abspath, required=True, help="Output pose.pkl" ) return parser def main(args: argparse.Namespace) -> None: assert args.input.endswith(".cs"), "Input format must be .cs file" assert args.o.endswith(".pkl"), "Output format must be .pkl" data = np.load(args.input) # view the first row for i in range(len(data.dtype)): print(i, data.dtype.names[i], data[0][i]) if args.abinit: RKEY = "alignments_class_0/pose" TKEY = "alignments_class_0/shift" else: RKEY = "alignments3D/pose" TKEY = "alignments3D/shift" # parse rotations logger.info(f"Extracting rotations from {RKEY}") rot = np.array([x[RKEY] for x in data]) rot = torch.tensor(rot) rot = lie_tools.expmap(rot) rot = rot.cpu().numpy() logger.info("Transposing rotation matrix") rot = np.array([x.T for x in rot]) logger.info(rot.shape) # parse translations logger.info(f"Extracting translations from {TKEY}") trans = np.array([x[TKEY] for x in data]) if args.hetrefine: logger.info("Scaling shifts by 2x") trans *= 2 logger.info(trans.shape) # convert translations from pixels to fraction trans /= args.D # write output logger.info(f"Writing {args.o}") with open(args.o, "wb") as f: pickle.dump((rot, trans), f) ================================================ FILE: cryodrgn/commands/parse_pose_star.py ================================================ """Parse image poses from RELION .star file into a separate file for use in cryoDRGN. This command is often used as a part of preparing inputs for training commands such as `train_vae` and `abinit_homo` when particles are coming from a .star file. Example usage ------------- $ cryodrgn parse_pose_star particles_from_M.star -o pose.pkl # override image parameters even if given in file $ cryodrgn parse_pose_star particles_from_M.star -o pose.pkl -D 294 --Apix 1.7 """ import argparse import os import pickle import logging import numpy as np from cryodrgn import utils from cryodrgn.starfile import Starfile logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("input", help="RELION .star file") parser.add_argument( "--outpkl", "-o", metavar="PKL", type=os.path.abspath, required=True, help="Output pose.pkl", ) group = parser.add_argument_group("Optionally provide missing image parameters") group.add_argument( "-D", type=int, help="override box size of reconstruction (pixels)" ) group.add_argument( "--Apix", type=float, help="Pixel size (A); override if translations are specified in Angstroms", ) def main(args: argparse.Namespace) -> None: if not args.input.endswith(".star"): raise ValueError("Input file must be a .star file!") if not args.outpkl.endswith(".pkl"): raise ValueError("Output file must be a .pkl file (pickled Python format)!") starfile = Starfile(args.input) logger.info(f"{len(starfile)} particles") apix, resolution = starfile.apix, starfile.resolution if args.D is not None: resolution = np.array([args.D for _ in range(len(starfile))]) if args.Apix is not None: apix = np.array([args.Apix for _ in range(len(starfile))]) if resolution is None: raise ValueError( f"Must provide image size with -D as none found in `{args.input}`!" ) # parse rotations euler = np.zeros((len(starfile), 3)) euler[:, 0] = starfile.df["_rlnAngleRot"] euler[:, 1] = starfile.df["_rlnAngleTilt"] euler[:, 2] = starfile.df["_rlnAnglePsi"] logger.info("Euler angles (Rot, Tilt, Psi):") logger.info(euler[0]) logger.info("Converting to rotation matrix:") rot = utils.R_from_relion(euler) logger.info(rot[0]) # parse translations trans = np.zeros((len(starfile), 2)) if "_rlnOriginX" in starfile.df.columns and "_rlnOriginY" in starfile.df.columns: # translations in pixels trans[:, 0] = starfile.df["_rlnOriginX"] trans[:, 1] = starfile.df["_rlnOriginY"] elif ( "_rlnOriginXAngst" in starfile.df.columns and "_rlnOriginYAngst" in starfile.df.columns ): # translation in Angstroms (Relion 3.1) if apix is None: raise ValueError( f"Must provide --Apix argument to convert _rlnOriginXAngst and " f"_rlnOriginYAngst translation units as A/px not " f"found in `{args.input}`!" ) trans[:, 0] = starfile.df["_rlnOriginXAngst"] trans[:, 1] = starfile.df["_rlnOriginYAngst"] trans /= apix.reshape(-1, 1) else: logger.warning( "Warning: Neither _rlnOriginX/Y nor _rlnOriginX/YAngst found. " "Defaulting to 0s." ) logger.info("Translations (pixels):") logger.info(trans[0]) # convert translations from pixels to fraction trans /= resolution.reshape(-1, 1) # write output logger.info(f"Writing {args.outpkl}") with open(args.outpkl, "wb") as f: pickle.dump((rot, trans), f) ================================================ FILE: cryodrgn/commands/parse_star.py ================================================ """Parse image CTF and poses from RELION .star file into separate files for cryoDRGN. This command is often used as a part of preparing inputs for training commands such as `train_vae` and `abinit_homo` when particles are coming from a .star file. Example usage ------------- $ cryodrgn parse_star particles_from_M.star --ctf ctf.pkl --poses pose.pkl # Override image parameters even if given in file $ cryodrgn parse_star particles_from_M.star --ctf ctf.pkl --poses pose.pkl \ -D 294 --Apix 1.7 """ import os import argparse from cryodrgn.commands.parse_ctf_star import main as ctf_main from cryodrgn.commands.parse_pose_star import main as pose_main def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("input", help="Input .star file") parser.add_argument("--ctf", help="Output pkl of CTF parameters") parser.add_argument("--poses", help="Output pkl of poses") parser.add_argument( "--png", metavar="PNG", type=os.path.abspath, help="Optionally plot the CTF" ) group = parser.add_argument_group("Optionally provide missing image parameters") group.add_argument("-D", type=int, help="Image size in pixels") group.add_argument("--Apix", type=float, help="Angstroms per pixel") group.add_argument("--kv", type=float, help="Accelerating voltage (kV)") group.add_argument("--cs", type=float, help="Spherical abberation (mm)") group.add_argument("-w", type=float, help="Amplitude contrast ratio") group.add_argument("--ps", type=float, help="Phase shift (deg)") parser.add_argument( "--overwrite", action="store_true", help="Overwrite existing output files if they already exist", ) def main(args: argparse.Namespace) -> None: if not args.overwrite: if os.path.exists(args.ctf): raise RuntimeError( f"{args.ctf} already exists. Use --overwrite to overwrite." ) if os.path.exists(args.poses): raise RuntimeError( f"{args.poses} already exists. Use --overwrite to overwrite." ) setattr(args, "star", args.input) setattr(args, "o", args.ctf) ctf_main(args) setattr(args, "outpkl", args.poses) pose_main(args) ================================================ FILE: cryodrgn/commands/pc_traversal.py ================================================ """Construct a path of embeddings in latent space along principal components. Example usage ------------- $ cryodrgn pc_traversal zvals.pkl $ cryodrgn pc_traversal zvals.pkl --pc 3 $ cryodrgn pc_traversal zvals.pkl --pc 4 -n 12 ---lim 0.10 0.90 -o z-path-new.txt """ import os import argparse import pickle import numpy as np from scipy.spatial.distance import cdist from cryodrgn import analysis def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("zfile", help="Input .pkl file containing z-embeddings") parser.add_argument( "--pc", type=int, nargs="+", help="Choose PCs (1-based indexing) (default: all)" ) parser.add_argument( "-n", type=int, default=10, help="Number of samples along PC (default: %(default)s)", ) parser.add_argument( "--lim", nargs=2, type=float, help="Start and end point of trajectory (default: 5/95th percentile)", ) parser.add_argument( "--use-percentile-spacing", action="store_true", help="Use equally spaced percentiles of the distribution instead of equally spaced points along the PC", ) parser.add_argument( "--outdir", "-o", type=os.path.abspath, nargs="?", const="zpaths", metavar="Z-DIR", help="output folder for pc.txt files path z-values; " "choose name automatically if flag given with no name", ) def analyze_data_support(z, traj, cutoff=3): d = cdist(traj, z) count = (d < cutoff).sum(axis=1) return count def main(args): if args.outdir: os.makedirs(args.outdir) z = pickle.load(open(args.zfile, "rb")) zdim = z.shape[1] pc, pca = analysis.run_pca(z) dims = args.pc if args.pc is not None else list(range(1, zdim + 1)) lim = args.lim if args.lim else (5, 95) for dim in dims: print("PC{}".format(dim)) if args.use_percentile_spacing: pc_values = np.percentile( pc[:, dim - 1], np.linspace(lim[0], lim[1], args.n, endpoint=True) ) print("Limits: {}, {}".format(pc_values[0], pc_values[-1])) traj = analysis.get_pc_traj(pca, zdim, args.n, dim, None, None, pc_values) else: start = np.percentile(pc[:, dim - 1], lim[0]) stop = np.percentile(pc[:, dim - 1], lim[1]) print("Limits: {}, {}".format(start, stop)) traj = analysis.get_pc_traj( pca, zdim, args.n, dim, float(start), float(stop) ) print("Neighbor count along trajectory:") print(analyze_data_support(z, traj)) if args.outdir: np.savetxt(os.path.join(args.outdir, f"pc{dim}.txt"), traj) else: print(traj) ================================================ FILE: cryodrgn/commands/train_dec.py ================================================ """Train an autodecoder""" import argparse import os import sys from datetime import datetime as dt import logging import numpy as np import torch import torch.nn as nn import torch.nn.functional as F import cryodrgn.config from cryodrgn import ctf, dataset, models, utils from cryodrgn.lattice import Lattice from cryodrgn.pose import PoseTracker from cryodrgn.models import DataParallelDecoder, Decoder from cryodrgn.source import write_mrc from cryodrgn.commands.analyze import main as analyze_main, add_args as add_analyze_args logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument( "particles", type=os.path.abspath, help="Input particles (.mrcs, .star, .cs, or .txt)", ) parser.add_argument( "-o", "--outdir", type=os.path.abspath, required=True, help="Output directory to save model", ) parser.add_argument( "--poses", type=os.path.abspath, required=True, help="Image poses (.pkl)" ) parser.add_argument( "--ctf", metavar="pkl", type=os.path.abspath, help="CTF parameters (.pkl)" ) parser.add_argument( "--load", metavar="WEIGHTS.PKL", help="Initialize training from a checkpoint" ) parser.add_argument( "--checkpoint", type=int, default=1, help="Checkpointing interval in N_EPOCHS (default: %(default)s)", ) parser.add_argument( "--log-interval", type=int, default=1000, help="Logging interval in N_IMGS (default: %(default)s)", ) parser.add_argument( "-v", "--verbose", action="store_true", help="Increase verbosity" ) parser.add_argument( "--seed", type=int, default=np.random.randint(0, 100000), help="Random seed" ) parser.add_argument( "--shuffle-seed", type=int, default=None, help="Random seed for data shuffling", ) group = parser.add_argument_group("Latent Variables") group.add_argument( "--zdim", type=int, required=True, help="Dimension of latent variable" ) group.add_argument( "--load-z", type=os.path.abspath, help="Path to .pkl file to initialize latent z (optional)", default=None, ) group.add_argument( "--z-lr", type=float, default=1e-4, help="Learning rate for latent z optimizer (default: %(default)s)", ) group.add_argument( "--pretrain-z", type=int, default=0, help="Number of epochs to pretrain z before training model (default: %(default)s)", ) group = parser.add_argument_group("Dataset loading") group.add_argument( "--uninvert-data", dest="invert_data", action="store_false", help="Do not invert data sign", ) group.add_argument( "--no-window", dest="window", action="store_false", help="Turn off real space windowing of dataset", ) group.add_argument( "--window-r", type=float, default=0.85, help="Windowing radius (default: %(default)s)", ) group.add_argument( "--ind", type=os.path.abspath, help="Filter particle stack by these indices" ) group.add_argument( "--lazy", action="store_true", help="Lazy loading if full dataset is too large to fit in memory", ) group.add_argument( "--shuffler-size", type=int, default=0, help="If non-zero, will use a data shuffler for faster lazy data loading.", ) group.add_argument( "--datadir", type=os.path.abspath, help="Path prefix to particle stack if loading relative paths from a .star or .cs file", ) group = parser.add_argument_group("Training parameters") group.add_argument( "-n", "--num-epochs", type=int, default=20, help="Number of training epochs (default: %(default)s)", ) group.add_argument( "-b", "--batch-size", type=int, default=8, help="Minibatch size (default: %(default)s)", ) group.add_argument( "--wd", type=float, default=0, help="Weight decay in Adam optimizer (default: %(default)s)", ) group.add_argument( "--lr", type=float, default=1e-4, help="Learning rate in Adam optimizer (default: %(default)s)", ) group.add_argument( "--norm", type=float, nargs=2, default=None, help="Data normalization as shift, 1/scale (default: mean, std of dataset)", ) group.add_argument( "--no-amp", action="store_false", dest="amp", help="Do not use mixed-precision training", ) group.add_argument( "--multigpu", action="store_true", help="Parallelize training across all detected GPUs", ) group = parser.add_argument_group("Pose SGD") group.add_argument( "--do-pose-sgd", action="store_true", help="Refine poses with gradient descent" ) group.add_argument( "--pretrain-pose", type=int, default=5, help="Number of epochs with fixed poses before pose SGD (default: %(default)s)", ) group.add_argument( "--emb-type", choices=("s2s2", "quat"), default="quat", help="SO(3) embedding type for pose SGD (default: %(default)s)", ) group.add_argument( "--pose-lr", type=float, default=1e-4, help="Learning rate for pose optimizer (default: %(default)s)", ) group = parser.add_argument_group("Network Architecture") group.add_argument( "--layers", type=int, default=3, help="Number of hidden layers (default: %(default)s)", ) group.add_argument( "--dim", type=int, default=1024, help="Number of nodes in hidden layers (default: %(default)s)", ) group.add_argument( "--l-extent", type=float, default=0.5, help="Coordinate lattice size (if not using positional encoding) (default: %(default)s)", ) group.add_argument( "--pe-type", choices=( "geom_ft", "geom_full", "geom_lowf", "geom_nohighf", "linear_lowf", "gaussian", "none", ), default="gaussian", help="Type of positional encoding (default: %(default)s)", ) group.add_argument( "--pe-dim", type=int, help="Num frequencies in positional encoding (default: D/2)", ) group.add_argument( "--domain", choices=("hartley", "fourier"), default="fourier", help="Volume decoder representation (default: %(default)s)", ) group.add_argument( "--activation", choices=("relu", "leaky_relu"), default="relu", help="Activation (default: %(default)s)", ) group.add_argument( "--feat-sigma", type=float, default=0.5, help="Scale for random Gaussian features (default: %(default)s)", ) parser.add_argument( "--no-analysis", dest="do_analysis", action="store_false", help="Do not run analysis after training", ) def save_checkpoint( model: Decoder, lattice, optim, epoch, norm, Apix, out_mrc, out_weights, z ): model.eval() # For autodecoder, we need to pass z to eval_volume # Use the mean of z values for volume generation z_mean = z.data.mean(dim=0).cpu().numpy() vol = model.eval_volume(lattice.coords, lattice.D, lattice.extent, norm, z_mean) write_mrc(out_mrc, np.array(vol.cpu()).astype(np.float32), Apix=Apix) torch.save( { "norm": norm, "epoch": epoch, "model_state_dict": model.state_dict(), "optimizer_state_dict": optim.state_dict(), }, out_weights, ) def save_z(z, out_z): """Save latent variables z as pickle file""" utils.save_pkl(z.data.cpu().numpy(), out_z) def cat_z(coords, z, zdim): """ Concatenate coordinates with latent variable z coords: Bx...x3 z: Bxzdim """ assert coords.size(0) == z.size(0), (coords.shape, z.shape) z = z.view(z.size(0), *([1] * (coords.ndimension() - 2)), zdim) z = torch.cat((coords, z.expand(*coords.shape[:-1], zdim)), dim=-1) return z def train( model, lattice, optim, y, z, rot, trans=None, ctf_params=None, use_amp=False, scaler=None, ): model.train() optim.zero_grad() B = y.size(0) D = lattice.D def run_model(y): """Helper function""" # reconstruct circle of pixels instead of whole image mask = lattice.get_circular_mask(D // 2) coords = lattice.coords[mask] @ rot input_coords = cat_z(coords, z, z.size(1)) yhat = model(input_coords).view(B, -1) if ctf_params is not None: freqs = lattice.freqs2d[mask] freqs = freqs.unsqueeze(0).expand(B, *freqs.shape) / ctf_params[:, 0].view( B, 1, 1 ) yhat *= ctf.compute_ctf(freqs, *torch.split(ctf_params[:, 1:], 1, 1)) y = y.view(B, -1)[:, mask] if trans is not None: y = lattice.translate_ht(y, trans.unsqueeze(1), mask).view(B, -1) return F.mse_loss(yhat, y) # Cast operations to mixed precision if using torch.cuda.amp.GradScaler() if scaler is not None: with torch.cuda.amp.autocast(): loss = run_model(y) else: loss = run_model(y) if use_amp and scaler is not None: scaler.scale(loss).backward() scaler.step(optim) scaler.update() else: loss.backward() optim.step() return loss.item() def save_config(args, dataset, lattice, model, out_config): dataset_args = dict( particles=args.particles, norm=dataset.norm, invert_data=args.invert_data, ind=args.ind, window=args.window, window_r=args.window_r, datadir=args.datadir, ctf=args.ctf, poses=args.poses, do_pose_sgd=args.do_pose_sgd, ) lattice_args = dict(D=lattice.D, extent=lattice.extent, ignore_DC=lattice.ignore_DC) model_args = dict( layers=args.layers, dim=args.dim, zdim=args.zdim, pe_type=args.pe_type, feat_sigma=args.feat_sigma, pe_dim=args.pe_dim, domain=args.domain, activation=args.activation, ) config = dict( dataset_args=dataset_args, lattice_args=lattice_args, model_args=model_args ) config["seed"] = args.seed cryodrgn.config.save(config, out_config) def get_latest(args): # assumes args.num_epochs > latest checkpoint logger.info("Detecting latest checkpoint...") weights = [f"{args.outdir}/weights.{i}.pkl" for i in range(args.num_epochs)] weights = [f for f in weights if os.path.exists(f)] args.load = weights[-1] logger.info(f"Loading {args.load}") # Load corresponding z file i = args.load.split(".")[-2] z_file = f"{args.outdir}/z.{i}.pkl" if os.path.exists(z_file): args.load_z = z_file logger.info(f"Loading {args.load_z}") if args.do_pose_sgd: args.poses = f"{args.outdir}/pose.{i}.pkl" assert os.path.exists(args.poses) logger.info(f"Loading {args.poses}") return args def main(args: argparse.Namespace) -> None: if args.verbose: logger.setLevel(logging.DEBUG) t1 = dt.now() if args.outdir is not None and not os.path.exists(args.outdir): os.makedirs(args.outdir) logger.addHandler(logging.FileHandler(f"{args.outdir}/run.log")) if args.load == "latest": args = get_latest(args) logger.info(" ".join(sys.argv)) logger.info(args) # set the random seed np.random.seed(args.seed) torch.manual_seed(args.seed) # set the device use_cuda = torch.cuda.is_available() device_str = "cuda" if use_cuda else "cpu" device = torch.device(device_str) logger.info("Use cuda {}".format(use_cuda)) if not use_cuda: logger.warning("WARNING: No GPUs detected") # load the particles if args.ind is not None: logger.info("Filtering image dataset with {}".format(args.ind)) ind = utils.load_pkl(args.ind) else: ind = None data = dataset.ImageDataset( args.particles, lazy=args.lazy, norm=args.norm, invert_data=args.invert_data, ind=ind, window=args.window, datadir=args.datadir, window_r=args.window_r, ) D, Nimg = data.D, data.N # instantiate model # if args.pe_type != 'none': assert args.l_extent == 0.5 lattice = Lattice(D, extent=args.l_extent, device=device) activation = {"relu": nn.ReLU, "leaky_relu": nn.LeakyReLU}[args.activation] model = models.get_decoder( 3 + args.zdim, D, args.layers, args.dim, args.domain, args.pe_type, enc_dim=args.pe_dim, activation=activation, feat_sigma=args.feat_sigma, ) model.to(device) logger.info(model) logger.info( "{} parameters in model".format( sum(p.numel() for p in model.parameters() if p.requires_grad) ) ) # optimizer optim = torch.optim.Adam(model.parameters(), lr=args.lr, weight_decay=args.wd) # load or initialize z if args.load_z is not None: z = utils.load_pkl(args.load_z) if args.ind is not None: if max(ind) >= len(z): logger.warning( f"Ignoring indices from {args.ind} when loading pre-filtered " f"saved latent space embeddings from {args.load_z} !" ) else: z = z[ind] z = torch.nn.Parameter(torch.tensor(z, dtype=torch.float32, device=device)) assert z.shape == (Nimg, args.zdim) else: z = torch.nn.Parameter(torch.randn(Nimg, args.zdim, device=device)) z_optim = torch.optim.Adam([z], lr=args.z_lr) # load weights if args.load: logger.info("Loading model weights from {}".format(args.load)) checkpoint = torch.load(args.load) model.load_state_dict(checkpoint["model_state_dict"]) optim.load_state_dict(checkpoint["optimizer_state_dict"]) start_epoch = checkpoint["epoch"] + 1 if start_epoch > args.num_epochs: raise ValueError( f"If starting from a saved checkpoint at epoch {checkpoint['epoch']}, " f"the number of epochs to train must be greater than {args.num_epochs}!" ) else: start_epoch = 1 # load poses pose_optimizer = None if args.do_pose_sgd: assert ( args.domain == "hartley" ), "Need to use --domain hartley if doing pose SGD" posetracker = PoseTracker.load( args.poses, Nimg, D, args.emb_type, ind, device=device ) pose_optimizer = torch.optim.SparseAdam( list(posetracker.parameters()), lr=args.pose_lr ) else: posetracker = PoseTracker.load(args.poses, Nimg, D, None, ind, device=device) # load CTF if args.ctf is not None: logger.info("Loading ctf params from {}".format(args.ctf)) ctf_params = ctf.load_ctf_for_training(D - 1, args.ctf) if args.ind is not None: ctf_params = ctf_params[ind] ctf_params = torch.tensor(ctf_params, device=device) else: ctf_params = None Apix = ctf_params[0, 0] if ctf_params is not None else 1 # save configuration out_config = f"{args.outdir}/config.yaml" save_config(args, data, lattice, model, out_config) # Mixed precision training with AMP if args.amp: if args.batch_size % 8 != 0: logger.warning( f"Batch size {args.batch_size} not divisible by 8 " f"and thus not optimal for AMP training!" ) if (D - 1) % 8 != 0: logger.warning( f"Image size {D - 1} not divisible by 8 " f"and thus not optimal for AMP training!" ) # also check e.g. enc_mask dim? if args.dim % 8 != 0: logger.warning( f"Decoder hidden layer dimension {args.dim} not divisible by 8 " f"and thus not optimal for AMP training!" ) scaler = torch.cuda.amp.GradScaler() else: scaler = None # parallelize if args.multigpu and torch.cuda.device_count() > 1: logger.info(f"Using {torch.cuda.device_count()} GPUs!") args.batch_size *= torch.cuda.device_count() logger.info(f"Increasing batch size to {args.batch_size}") model = DataParallelDecoder(model) elif args.multigpu: logger.info( f"WARNING: --multigpu selected, " f"but {torch.cuda.device_count()} GPUs detected" ) # train data_generator = dataset.make_dataloader( data, batch_size=args.batch_size, shuffler_size=args.shuffler_size, seed=args.shuffle_seed, ) for epoch in range(start_epoch, args.num_epochs + 1): t2 = dt.now() loss_accum = 0 batch_it = 0 for batch in data_generator: batch_it += len(batch["index"]) ind = batch["index"].to(device) z_optim.zero_grad() if pose_optimizer is not None: pose_optimizer.zero_grad() r, t = posetracker.get_pose(batch["index"]) c = ctf_params[ind] if ctf_params is not None else None loss_item = train( model, lattice, optim, batch["y"].to(device), z[ind], r, t, c, use_amp=args.amp, scaler=scaler, ) if epoch >= args.pretrain_z: z_optim.step() if pose_optimizer is not None and epoch >= args.pretrain_pose: pose_optimizer.step() loss_accum += loss_item * len(batch["index"]) if batch_it % args.log_interval < args.batch_size: logger.info( "# [Train Epoch: {}/{}] [{}/{} images] loss={:.6f}".format( epoch, args.num_epochs, batch_it, Nimg, loss_item ) ) logger.info( "# =====> Epoch: {} Average loss = {:.6}; Finished in {}".format( epoch + 1, loss_accum / Nimg, dt.now() - t2 ) ) if args.checkpoint and epoch % args.checkpoint == 0: out_mrc = "{}/reconstruct.{}.mrc".format(args.outdir, epoch) out_weights = "{}/weights.{}.pkl".format(args.outdir, epoch) save_checkpoint( model, lattice, optim, epoch, data.norm, Apix, out_mrc, out_weights, z ) out_z = "{}/z.{}.pkl".format(args.outdir, epoch) save_z(z, out_z) if args.do_pose_sgd and epoch >= args.pretrain_pose: out_pose = "{}/pose.{}.pkl".format(args.outdir, epoch) posetracker.save(out_pose) # save model weights and evaluate the model on 3D lattice out_mrc = "{}/reconstruct.mrc".format(args.outdir) out_weights = "{}/weights.pkl".format(args.outdir) save_checkpoint( model, lattice, optim, epoch, data.norm, Apix, out_mrc, out_weights, z ) out_z = "{}/z.pkl".format(args.outdir) save_z(z, out_z) if args.do_pose_sgd and epoch >= args.pretrain_pose: out_pose = "{}/pose.pkl".format(args.outdir) posetracker.save(out_pose) td = dt.now() - t1 logger.info( f"Finished in {td} ({td / (args.num_epochs - start_epoch + 1)} per epoch)" ) if args.do_analysis: anlz_parser = argparse.ArgumentParser() add_analyze_args(anlz_parser) analyze_main(anlz_parser.parse_args([str(args.outdir), str(args.num_epochs)])) ================================================ FILE: cryodrgn/commands/train_nn.py ================================================ """Train a neural net to model a 3D density map given 2D images with pose assignments. Example usage ------------- $ cryodrgn train_nn projections.mrcs --poses angles.pkl --ctf ctf.pkl \ -o output/train_nn -n 10 # Run with more epochs $ cryodrgn train_nn projections.star --poses angles.pkl --ctf.pkl \ -o outs/003_train-nn --num-epochs 30 --lr 0.01 # Restart after already running the same command with some epochs completed $ cryodrgn train_nn projections.star --poses angles.pkl --ctf.pkl \ -o outs/003_train-nn --num-epochs 75 --lr 0.01 \ --load latest """ import argparse import os import sys from datetime import datetime as dt import logging import numpy as np import torch import torch.nn as nn import torch.nn.functional as F from cryodrgn import ctf, dataset, models, utils from cryodrgn.lattice import Lattice from cryodrgn.pose import PoseTracker from cryodrgn.models import DataParallelDecoder, Decoder from cryodrgn.source import write_mrc import cryodrgn.config logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument( "particles", type=os.path.abspath, help="Input particles (.mrcs, .star, .cs, or .txt)", ) parser.add_argument( "-o", "--outdir", type=os.path.abspath, required=True, help="Output directory to save model", ) parser.add_argument( "--poses", type=os.path.abspath, required=True, help="Image poses (.pkl)" ) parser.add_argument( "--ctf", metavar="pkl", type=os.path.abspath, help="CTF parameters (.pkl)" ) parser.add_argument( "--load", metavar="WEIGHTS.PKL", help="Initialize training from a checkpoint" ) parser.add_argument( "--checkpoint", type=int, default=1, help="Checkpointing interval in N_EPOCHS (default: %(default)s)", ) parser.add_argument( "--log-interval", type=int, default=1000, help="Logging interval in N_IMGS (default: %(default)s)", ) parser.add_argument( "-v", "--verbose", action="store_true", help="Increase verbosity" ) parser.add_argument( "--seed", type=int, default=np.random.randint(0, 100000), help="Random seed" ) parser.add_argument( "--shuffle-seed", type=int, default=None, help="Random seed for data shuffling", ) group = parser.add_argument_group("Dataset loading") group.add_argument( "--uninvert-data", dest="invert_data", action="store_false", help="Do not invert data sign", ) group.add_argument( "--no-window", dest="window", action="store_false", help="Turn off real space windowing of dataset", ) group.add_argument( "--window-r", type=float, default=0.85, help="Windowing radius (default: %(default)s)", ) group.add_argument( "--ind", type=os.path.abspath, help="Filter particle stack by these indices" ) group.add_argument( "--lazy", action="store_true", help="Lazy loading if full dataset is too large to fit in memory", ) group.add_argument( "--shuffler-size", type=int, default=0, help="If non-zero, will use a data shuffler for faster lazy data loading.", ) group.add_argument( "--datadir", type=os.path.abspath, help="Path prefix to particle stack if loading relative paths from a .star or .cs file", ) group = parser.add_argument_group("Training parameters") group.add_argument( "-n", "--num-epochs", type=int, default=20, help="Number of training epochs (default: %(default)s)", ) group.add_argument( "-b", "--batch-size", type=int, default=16, help="Minibatch size (default: %(default)s)", ) group.add_argument( "--wd", type=float, default=0, help="Weight decay in Adam optimizer (default: %(default)s)", ) group.add_argument( "--lr", type=float, default=1e-4, help="Learning rate in Adam optimizer (default: %(default)s)", ) group.add_argument( "--norm", type=float, nargs=2, default=None, help="Data normalization as shift, 1/scale (default: mean, std of dataset)", ) group.add_argument( "--no-amp", action="store_false", dest="amp", help="Do not use mixed-precision training", ) group.add_argument( "--multigpu", action="store_true", help="Parallelize training across all detected GPUs", ) group = parser.add_argument_group("Pose SGD") group.add_argument( "--do-pose-sgd", action="store_true", help="Refine poses with gradient descent" ) group.add_argument( "--pretrain", type=int, default=5, help="Number of epochs with fixed poses before pose SGD (default: %(default)s)", ) group.add_argument( "--emb-type", choices=("s2s2", "quat"), default="quat", help="SO(3) embedding type for pose SGD (default: %(default)s)", ) group.add_argument( "--pose-lr", type=float, default=1e-4, help="Learning rate for pose optimizer (default: %(default)s)", ) group = parser.add_argument_group("Network Architecture") group.add_argument( "--layers", type=int, default=3, help="Number of hidden layers (default: %(default)s)", ) group.add_argument( "--dim", type=int, default=1024, help="Number of nodes in hidden layers (default: %(default)s)", ) group.add_argument( "--l-extent", type=float, default=0.5, help="Coordinate lattice size (if not using positional encoding) (default: %(default)s)", ) group.add_argument( "--pe-type", choices=( "geom_ft", "geom_full", "geom_lowf", "geom_nohighf", "linear_lowf", "gaussian", "none", ), default="gaussian", help="Type of positional encoding (default: %(default)s)", ) group.add_argument( "--pe-dim", type=int, help="Num frequencies in positional encoding (default: D/2)", ) group.add_argument( "--domain", choices=("hartley", "fourier"), default="fourier", help="Volume decoder representation (default: %(default)s)", ) group.add_argument( "--activation", choices=("relu", "leaky_relu"), default="relu", help="Activation (default: %(default)s)", ) group.add_argument( "--feat-sigma", type=float, default=0.5, help="Scale for random Gaussian features (default: %(default)s)", ) def save_checkpoint( model: Decoder, lattice, optim, epoch, norm, Apix, out_mrc, out_weights ): model.eval() vol = model.eval_volume(lattice.coords, lattice.D, lattice.extent, norm) write_mrc(out_mrc, np.array(vol.cpu()).astype(np.float32), Apix=Apix) torch.save( { "norm": norm, "epoch": epoch, "model_state_dict": model.state_dict(), "optimizer_state_dict": optim.state_dict(), }, out_weights, ) def train( model, lattice, optim, y, rot, trans=None, ctf_params=None, use_amp=False, scaler=None, ): model.train() optim.zero_grad() B = y.size(0) D = lattice.D def run_model(y): """Helper function""" # reconstruct circle of pixels instead of whole image mask = lattice.get_circular_mask(D // 2) yhat = model(lattice.coords[mask] @ rot).view(B, -1) if ctf_params is not None: freqs = lattice.freqs2d[mask] freqs = freqs.unsqueeze(0).expand(B, *freqs.shape) / ctf_params[:, 0].view( B, 1, 1 ) yhat *= ctf.compute_ctf(freqs, *torch.split(ctf_params[:, 1:], 1, 1)) y = y.view(B, -1)[:, mask] if trans is not None: y = lattice.translate_ht(y, trans.unsqueeze(1), mask).view(B, -1) return F.mse_loss(yhat, y) # Cast operations to mixed precision if using torch.cuda.amp.GradScaler() if scaler is not None: with torch.cuda.amp.autocast(): loss = run_model(y) else: loss = run_model(y) if use_amp and scaler is not None: scaler.scale(loss).backward() scaler.step(optim) scaler.update() else: loss.backward() optim.step() return loss.item() def save_config(args, dataset, lattice, model, out_config): dataset_args = dict( particles=args.particles, norm=dataset.norm, invert_data=args.invert_data, ind=args.ind, window=args.window, window_r=args.window_r, datadir=args.datadir, ctf=args.ctf, poses=args.poses, do_pose_sgd=args.do_pose_sgd, ) lattice_args = dict(D=lattice.D, extent=lattice.extent, ignore_DC=lattice.ignore_DC) model_args = dict( layers=args.layers, dim=args.dim, pe_type=args.pe_type, feat_sigma=args.feat_sigma, pe_dim=args.pe_dim, domain=args.domain, activation=args.activation, ) config = dict( dataset_args=dataset_args, lattice_args=lattice_args, model_args=model_args ) config["seed"] = args.seed cryodrgn.config.save(config, out_config) def main(args: argparse.Namespace) -> None: if args.verbose: logger.setLevel(logging.DEBUG) t1 = dt.now() if args.outdir is not None and not os.path.exists(args.outdir): os.makedirs(args.outdir) logger.addHandler(logging.FileHandler(f"{args.outdir}/run.log")) if args.load == "latest": args.load, load_poses = utils.get_latest_checkpoint(args.outdir) if args.do_pose_sgd: args.poses = load_poses logger.info(" ".join(sys.argv)) logger.info(args) # set the random seed np.random.seed(args.seed) torch.manual_seed(args.seed) # set the device use_cuda = torch.cuda.is_available() device_str = "cuda" if use_cuda else "cpu" device = torch.device(device_str) logger.info("Use cuda {}".format(use_cuda)) if not use_cuda: logger.warning("WARNING: No GPUs detected") # load the particles if args.ind is not None: logger.info("Filtering image dataset with {}".format(args.ind)) ind = utils.load_pkl(args.ind) else: ind = None data = dataset.ImageDataset( args.particles, lazy=args.lazy, norm=args.norm, invert_data=args.invert_data, ind=ind, window=args.window, datadir=args.datadir, window_r=args.window_r, ) D, Nimg = data.D, data.N # instantiate model # if args.pe_type != 'none': assert args.l_extent == 0.5 lattice = Lattice(D, extent=args.l_extent, device=device) activation = {"relu": nn.ReLU, "leaky_relu": nn.LeakyReLU}[args.activation] model = models.get_decoder( 3, D, args.layers, args.dim, args.domain, args.pe_type, enc_dim=args.pe_dim, activation=activation, feat_sigma=args.feat_sigma, ) model.to(device) logger.info(model) logger.info( "{} parameters in model".format( sum(p.numel() for p in model.parameters() if p.requires_grad) ) ) # optimizer optim = torch.optim.Adam(model.parameters(), lr=args.lr, weight_decay=args.wd) # Load a saved model checkpoint from a previous run of train_nn if args.load: logger.info("Loading model weights from {}".format(args.load)) checkpoint = torch.load(args.load, weights_only=False) start_epoch = checkpoint["epoch"] + 1 if start_epoch > args.num_epochs: raise ValueError( f"If starting from a saved checkpoint at epoch {checkpoint['epoch']}, " f"the number of epochs to train must be greater than {args.num_epochs}!" ) model.load_state_dict(checkpoint["model_state_dict"]) optim.load_state_dict(checkpoint["optimizer_state_dict"]) else: start_epoch = 1 # load poses pose_optimizer = None if args.do_pose_sgd: assert ( args.domain == "hartley" ), "Need to use --domain hartley if doing pose SGD" posetracker = PoseTracker.load( args.poses, Nimg, D, args.emb_type, ind, device=device ) pose_optimizer = torch.optim.SparseAdam( list(posetracker.parameters()), lr=args.pose_lr ) else: posetracker = PoseTracker.load(args.poses, Nimg, D, None, ind, device=device) # load CTF if args.ctf is not None: logger.info("Loading ctf params from {}".format(args.ctf)) ctf_params = ctf.load_ctf_for_training(D - 1, args.ctf) if args.ind is not None: ctf_params = ctf_params[ind] ctf_params = torch.tensor(ctf_params, device=device) else: ctf_params = None Apix = ctf_params[0, 0] if ctf_params is not None else 1 # save configuration out_config = f"{args.outdir}/config.yaml" save_config(args, data, lattice, model, out_config) # Mixed precision training with AMP if args.amp: if args.batch_size % 8 != 0: logger.warning( f"Batch size {args.batch_size} not divisible by 8 " f"and thus not optimal for AMP training!" ) if (D - 1) % 8 != 0: logger.warning( f"Image size {D - 1} not divisible by 8 " f"and thus not optimal for AMP training!" ) # also check e.g. enc_mask dim? if args.dim % 8 != 0: logger.warning( f"Decoder hidden layer dimension {args.dim} not divisible by 8 " f"and thus not optimal for AMP training!" ) scaler = torch.cuda.amp.GradScaler() else: scaler = None # parallelize if args.multigpu and torch.cuda.device_count() > 1: logger.info(f"Using {torch.cuda.device_count()} GPUs!") args.batch_size *= torch.cuda.device_count() logger.info(f"Increasing batch size to {args.batch_size}") model = DataParallelDecoder(model) elif args.multigpu: logger.info( f"WARNING: --multigpu selected, " f"but {torch.cuda.device_count()} GPUs detected" ) # train data_generator = dataset.make_dataloader( data, batch_size=args.batch_size, shuffler_size=args.shuffler_size, seed=args.shuffle_seed, ) for epoch in range(start_epoch, args.num_epochs + 1): t2 = dt.now() loss_accum = 0 batch_it = 0 for batch in data_generator: batch_it += len(batch["index"]) ind = batch["index"].to(device) if pose_optimizer is not None: pose_optimizer.zero_grad() r, t = posetracker.get_pose(batch["index"]) c = ctf_params[batch["index"]] if ctf_params is not None else None loss_item = train( model, lattice, optim, batch["y"].to(device), r, t, c, use_amp=args.amp, scaler=scaler, ) if pose_optimizer is not None and epoch > args.pretrain: pose_optimizer.step() loss_accum += loss_item * len(batch["index"]) if batch_it % args.log_interval < args.batch_size: logger.info( "# [Train Epoch: {}/{}] [{}/{} images] loss={:.6f}".format( epoch, args.num_epochs, batch_it, Nimg, loss_item ) ) logger.info( "# =====> Epoch: {} Average loss = {:.6}; Finished in {}".format( epoch, loss_accum / Nimg, dt.now() - t2 ) ) if args.checkpoint and epoch % args.checkpoint == 0: out_mrc = "{}/reconstruct.{}.mrc".format(args.outdir, epoch) out_weights = "{}/weights.{}.pkl".format(args.outdir, epoch) save_checkpoint( model, lattice, optim, epoch, data.norm, Apix, out_mrc, out_weights ) if args.do_pose_sgd and epoch > args.pretrain: out_pose = "{}/pose.{}.pkl".format(args.outdir, epoch) posetracker.save(out_pose) # save model weights and evaluate the model on 3D lattice out_mrc = "{}/reconstruct.mrc".format(args.outdir) out_weights = "{}/weights.pkl".format(args.outdir) save_checkpoint(model, lattice, optim, epoch, data.norm, Apix, out_mrc, out_weights) if args.do_pose_sgd and epoch > args.pretrain: out_pose = "{}/pose.pkl".format(args.outdir) posetracker.save(out_pose) td = dt.now() - t1 epoch_avg = td / (args.num_epochs - start_epoch + 1) logger.info(f"Finished in {td} ({epoch_avg} per epoch)") ================================================ FILE: cryodrgn/commands/train_vae.py ================================================ """Train a VAE for heterogeneous reconstruction with known poses. Example usage ------------- $ cryodrgn train_vae projections.mrcs -o outs/002_trainvae --lr 0.0001 --zdim 8 \ --poses angles.pkl --ctf test_ctf.pkl -n 25 # Restart after already running the same command with some epochs completed $ cryodrgn train_vae projections.mrcs -o outs/002_trainvae --lr 0.0001 --zdim 8 \ --poses angles.pkl --ctf test_ctf.pkl \ --load latest -n 50 # cryoDRGN-ET tilt series reconstruction $ cryodrgn train_vae particles_from_M.star --datadir particleseries -o your-outdir \ --ctf ctf.pkl --poses pose.pkl \ --encode-mode tilt --dose-per-tilt 2.93 \ --zdim 12 --num-epochs 50 --beta .025 """ import argparse import os import pickle import sys import contextlib import logging from datetime import datetime as dt from typing import Optional import numpy as np import torch import torch.nn as nn from torch.nn.parallel import DataParallel import torch.nn.functional as F from cryodrgn import __version__, ctf, dataset, utils from cryodrgn.commands.analyze import main as analyze_main, add_args as add_analyze_args from cryodrgn.beta_schedule import get_beta_schedule from cryodrgn.lattice import Lattice from cryodrgn.models import HetOnlyVAE, unparallelize from cryodrgn.pose import PoseTracker import cryodrgn.config logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument( "particles", type=os.path.abspath, help="Input particles (.mrcs, .star, .cs, or .txt)", ) parser.add_argument( "-o", "--outdir", type=os.path.abspath, required=True, help="Output directory to save model", ) parser.add_argument( "--zdim", type=int, required=True, help="Dimension of latent variable" ) parser.add_argument( "--poses", type=os.path.abspath, required=True, help="Image poses (.pkl)" ) parser.add_argument( "--ctf", metavar="pkl", type=os.path.abspath, help="CTF parameters (.pkl)" ) parser.add_argument( "--load", metavar="WEIGHTS.PKL", help="Initialize training from a checkpoint" ) parser.add_argument( "--no-analysis", dest="do_analysis", action="store_false", help="Do not automatically run cryodrgn analyze on the final training epoch", ) parser.add_argument( "--checkpoint", type=int, default=1, help="Checkpointing interval in N_EPOCHS (default: %(default)s)", ) parser.add_argument( "--log-interval", type=int, default=1000, help="Logging interval in N_IMGS (default: %(default)s)", ) parser.add_argument( "-v", "--verbose", action="store_true", help="Increase verbosity" ) parser.add_argument( "--seed", type=int, default=np.random.randint(0, 100000), help="Random seed" ) parser.add_argument( "--shuffle-seed", type=int, default=None, help="Random seed for data shuffling", ) group = parser.add_argument_group("Dataset loading") group.add_argument( "--ind", type=os.path.abspath, metavar="PKL", help="Filter particles by these indices", ) group.add_argument( "--uninvert-data", dest="invert_data", action="store_false", help="Do not invert data sign", ) group.add_argument( "--no-window", dest="window", action="store_false", help="Turn off real space windowing of dataset", ) group.add_argument( "--window-r", type=float, default=0.85, help="Windowing radius (default: %(default)s)", ) group.add_argument( "--datadir", type=os.path.abspath, help="Path prefix to particle stack if loading relative paths from a .star or .cs file", ) group.add_argument( "--lazy", action="store_true", help="Lazy loading if full dataset is too large to fit in memory", ) group.add_argument( "--shuffler-size", type=int, default=0, help="If non-zero, will use a data shuffler for faster lazy data loading.", ) group.add_argument( "--num-workers", type=int, default=None, help="Number of subprocesses to use as DataLoader workers. " "Default behavior is to use main process for data loading in eager mode, " "and two processes in lazy mode.", ) group.add_argument( "--max-threads", type=int, default=16, help="Maximum number of CPU cores for data loading (default: %(default)s)", ) group = parser.add_argument_group("Tilt series parameters") group.add_argument( "--ntilts", type=int, default=10, help="Number of tilts to encode (default: %(default)s)", ) group.add_argument( "--random-tilts", action="store_true", help="Randomize ordering of tilts series to encoder", ) group.add_argument( "--t-emb-dim", type=int, default=64, help="Intermediate embedding dimension (default: %(default)s)", ) group.add_argument( "--tlayers", type=int, default=3, help="Number of hidden layers (default: %(default)s)", ) group.add_argument( "--tdim", type=int, default=1024, help="Number of nodes in hidden layers (default: %(default)s)", ) group.add_argument( "-d", "--dose-per-tilt", type=float, help="Expected dose per tilt (electrons/A^2 per tilt) (default: %(default)s)", ) group.add_argument( "-a", "--angle-per-tilt", type=float, default=3, help="Tilt angle increment per tilt in degrees (default: %(default)s)", ) group = parser.add_argument_group("Training parameters") group.add_argument( "-n", "--num-epochs", type=int, default=20, help="Number of training epochs (default: %(default)s)", ) group.add_argument( "-b", "--batch-size", type=int, default=16, help="Minibatch size (default: %(default)s)", ) group.add_argument( "--wd", type=float, default=0, help="Weight decay in Adam optimizer (default: %(default)s)", ) group.add_argument( "--lr", type=float, default=1e-4, help="Learning rate in Adam optimizer (default: %(default)s)", ) group.add_argument( "--beta", default=None, help="Choice of beta schedule or a constant for KLD weight (default: 1/zdim)", ) group.add_argument( "--beta-control", type=float, help="KL-Controlled VAE gamma. Beta is KL target", ) group.add_argument( "--norm", type=float, nargs=2, default=None, help="Data normalization as shift, 1/scale (default: mean, std of dataset)", ) group.add_argument( "--no-amp", action="store_false", dest="amp", help="Do not use mixed-precision training for accelerating training", ) group.add_argument( "--multigpu", action="store_true", help="Parallelize training across all detected GPUs", ) group = parser.add_argument_group("Pose SGD") group.add_argument( "--do-pose-sgd", action="store_true", help="Refine poses with gradient descent" ) group.add_argument( "--pretrain", type=int, default=1, help="Number of epochs with fixed poses before pose SGD (default: %(default)s)", ) group.add_argument( "--emb-type", choices=("s2s2", "quat"), default="quat", help="SO(3) embedding type for pose SGD (default: %(default)s)", ) group.add_argument( "--pose-lr", type=float, default=3e-4, help="Learning rate for pose optimizer (default: %(default)s)", ) group = parser.add_argument_group("Encoder Network") group.add_argument( "--enc-layers", dest="qlayers", type=int, default=3, help="Number of hidden layers (default: %(default)s)", ) group.add_argument( "--enc-dim", dest="qdim", type=int, default=1024, help="Number of nodes in hidden layers (default: %(default)s)", ) group.add_argument( "--encode-mode", default="resid", choices=("conv", "resid", "mlp", "tilt"), help="Type of encoder network (default: %(default)s)", ) group.add_argument( "--enc-mask", type=int, help="Circular mask of image for encoder (default: D/2; -1 for no mask)", ) group.add_argument( "--use-real", action="store_true", help="Use real space image for encoder (for convolutional encoder)", ) group = parser.add_argument_group("Decoder Network") group.add_argument( "--dec-layers", dest="players", type=int, default=3, help="Number of hidden layers (default: %(default)s)", ) group.add_argument( "--dec-dim", dest="pdim", type=int, default=1024, help="Number of nodes in hidden layers (default: %(default)s)", ) group.add_argument( "--pe-type", choices=( "geom_ft", "geom_full", "geom_lowf", "geom_nohighf", "linear_lowf", "gaussian", "none", ), default="gaussian", help="Type of positional encoding (default: %(default)s)", ) group.add_argument( "--feat-sigma", type=float, default=0.5, help="Scale for random Gaussian features (default: %(default)s)", ) group.add_argument( "--pe-dim", type=int, help="Num frequencies in positional encoding (default: image D/2)", ) group.add_argument( "--domain", choices=("hartley", "fourier"), default="fourier", help="Volume decoder representation (default: %(default)s)", ) group.add_argument( "--activation", choices=("relu", "leaky_relu"), default="relu", help="Activation (default: %(default)s)", ) def train_batch( model: nn.Module, lattice: Lattice, y, ntilts: Optional[int], rot, trans, optim, beta, beta_control=None, ctf_params=None, yr=None, use_amp: bool = False, scaler=None, dose_filters=None, ): optim.zero_grad() model.train() if trans is not None: y = preprocess_input(y, lattice, trans) # Cast operations to mixed precision if using torch.cuda.amp.GradScaler() if scaler is not None: amp_mode = torch.cuda.amp.autocast() else: amp_mode = contextlib.nullcontext() with amp_mode: z_mu, z_logvar, z, y_recon, mask = run_batch( model, lattice, y, rot, ntilts, ctf_params, yr ) loss, gen_loss, kld = loss_function( z_mu, z_logvar, y, ntilts, y_recon, mask, beta, beta_control, dose_filters, ) if use_amp and scaler is not None: scaler.scale(loss).backward() scaler.step(optim) scaler.update() else: loss.backward() optim.step() return loss.item(), gen_loss.item(), kld.item() def preprocess_input(y, lattice, trans): # center the image B = y.size(0) D = lattice.D y = lattice.translate_ht(y.view(B, -1), trans.unsqueeze(1)).view(B, D, D) return y def run_batch(model, lattice, y, rot, ntilts: Optional[int], ctf_params=None, yr=None): use_ctf = ctf_params is not None B = y.size(0) D = lattice.D c = None if use_ctf: freqs = lattice.freqs2d.unsqueeze(0).expand( B, *lattice.freqs2d.shape ) / ctf_params[:, 0].view(B, 1, 1) c = ctf.compute_ctf(freqs, *torch.split(ctf_params[:, 1:], 1, 1)).view(B, D, D) # encode if yr is not None: input_ = (yr,) else: input_ = (y,) if c is not None: input_ = (x * c.sign() for x in input_) # phase flip by the ctf _model = unparallelize(model) assert isinstance(_model, HetOnlyVAE) z_mu, z_logvar = _model.encode(*input_) z = _model.reparameterize(z_mu, z_logvar) if ntilts is not None: z = torch.repeat_interleave(z, ntilts, dim=0) # decode mask = lattice.get_circular_mask(D // 2) # restrict to circular mask y_recon = model(lattice.coords[mask] / lattice.extent / 2 @ rot, z).view(B, -1) if c is not None: y_recon *= c.view(B, -1)[:, mask] return z_mu, z_logvar, z, y_recon, mask def loss_function( z_mu, z_logvar, y, ntilts: Optional[int], y_recon, mask, beta: float, beta_control=None, dose_filters=None, ): # reconstruction error B = y.size(0) y = y.view(B, -1)[:, mask] if dose_filters is not None: y_recon = torch.mul(y_recon, dose_filters[:, mask]) gen_loss = F.mse_loss(y_recon, y) # latent loss kld = torch.mean( -0.5 * torch.sum(1 + z_logvar - z_mu.pow(2) - z_logvar.exp(), dim=1), dim=0 ) if torch.isnan(kld): logger.info(z_mu[0]) logger.info(z_logvar[0]) raise RuntimeError("KLD is nan") # total loss if beta_control is None: loss = gen_loss + beta * kld / mask.sum().float() else: loss = gen_loss + beta_control * (beta - kld) ** 2 / mask.sum().float() return loss, gen_loss, kld def eval_z( model, lattice, data, batch_size, device, trans=None, use_tilt: bool = False, ctf_params=None, use_real=False, shuffler_size=0, seed=None, ): logger.info("Evaluating z") assert not model.training z_mu_all = [] z_logvar_all = [] data_generator = dataset.make_dataloader( data, batch_size=batch_size, shuffle=False, shuffler_size=shuffler_size, seed=seed, ) for i, minibatch in enumerate(data_generator): ind = minibatch["index"] y = minibatch["y"].to(device) D = lattice.D if use_tilt: y = y.view(-1, D, D) ind = minibatch["tilt_index"].to(device).view(-1) B = len(ind) c = None if ctf_params is not None: freqs = lattice.freqs2d.unsqueeze(0).expand( B, *lattice.freqs2d.shape ) / ctf_params[ind, 0].view(B, 1, 1) c = ctf.compute_ctf(freqs, *torch.split(ctf_params[ind, 1:], 1, 1)).view( B, D, D ) if trans is not None: y = lattice.translate_ht(y.view(B, -1), trans[ind].unsqueeze(1)).view( B, D, D ) if use_real: input_ = (torch.from_numpy(data.particles_real[ind]).to(device),) else: input_ = (y,) if c is not None: assert not use_real, "Not implemented" input_ = (x * c.sign() for x in input_) # phase flip by the ctf _model = unparallelize(model) assert isinstance(_model, HetOnlyVAE) z_mu, z_logvar = _model.encode(*input_) z_mu_all.append(z_mu.detach().cpu().numpy()) z_logvar_all.append(z_logvar.detach().cpu().numpy()) z_mu_all = np.vstack(z_mu_all) z_logvar_all = np.vstack(z_logvar_all) return z_mu_all, z_logvar_all def save_checkpoint(model, optim, epoch, z_mu, z_logvar, out_weights, out_z): """Save model weights, latent encoding z, and decoder volumes""" # save model weights torch.save( { "epoch": epoch, "model_state_dict": unparallelize(model).state_dict(), "optimizer_state_dict": optim.state_dict(), }, out_weights, ) # save z with open(out_z, "wb") as f: pickle.dump(z_mu, f) pickle.dump(z_logvar, f) def save_config(args, dataset, lattice, model, out_config): dataset_args = dict( particles=args.particles, norm=dataset.norm, invert_data=args.invert_data, ind=args.ind, keepreal=args.use_real, window=args.window, window_r=args.window_r, datadir=args.datadir, ctf=args.ctf, poses=args.poses, do_pose_sgd=args.do_pose_sgd, ) if args.encode_mode == "tilt": dataset_args["ntilts"] = args.ntilts lattice_args = dict(D=lattice.D, extent=lattice.extent, ignore_DC=lattice.ignore_DC) model_args = dict( qlayers=args.qlayers, qdim=args.qdim, players=args.players, pdim=args.pdim, zdim=args.zdim, encode_mode=args.encode_mode, enc_mask=args.enc_mask, pe_type=args.pe_type, feat_sigma=args.feat_sigma, pe_dim=args.pe_dim, domain=args.domain, activation=args.activation, tilt_params=dict( tdim=args.tdim, tlayers=args.tlayers, t_emb_dim=args.t_emb_dim, ntilts=args.ntilts, ), ) config = dict( dataset_args=dataset_args, lattice_args=lattice_args, model_args=model_args ) config["seed"] = args.seed cryodrgn.config.save(config, out_config) def main(args: argparse.Namespace) -> None: if args.verbose: logger.setLevel(logging.DEBUG) t1 = dt.now() if args.outdir is not None and not os.path.exists(args.outdir): os.makedirs(args.outdir) logger.addHandler(logging.FileHandler(f"{args.outdir}/run.log")) if args.load == "latest": args.load, load_poses = utils.get_latest_checkpoint(args.outdir) if args.do_pose_sgd: args.poses = load_poses logger.info(" ".join(sys.argv)) logger.info(f"cryoDRGN {__version__}") logger.info(args) # set the random seed np.random.seed(args.seed) torch.manual_seed(args.seed) # set the device use_cuda = torch.cuda.is_available() device_str = "cuda" if use_cuda else "cpu" device = torch.device(device_str) logger.info("Use cuda {}".format(use_cuda)) if not use_cuda: logger.warning("WARNING: No GPUs detected") # set beta schedule if args.beta is None: args.beta = 1.0 / args.zdim try: args.beta = float(args.beta) except ValueError: assert ( args.beta_control ), "Need to set beta control weight for schedule {}".format(args.beta) beta_schedule = get_beta_schedule(args.beta) # load index filter if args.ind is not None: logger.info("Filtering image dataset with {}".format(args.ind)) if args.encode_mode == "tilt": particle_ind = utils.load_pkl(args.ind) pt, tp = dataset.TiltSeriesData.parse_particle_tilt(args.particles) ind = dataset.TiltSeriesData.particles_to_tilts(pt, particle_ind) else: ind = utils.load_pkl(args.ind) else: ind = None # load dataset logger.info(f"Loading dataset from {args.particles}") if args.encode_mode != "tilt": args.use_real = args.encode_mode == "conv" # Must be False data = dataset.ImageDataset( mrcfile=args.particles, lazy=args.lazy, norm=args.norm, invert_data=args.invert_data, ind=ind, keepreal=args.use_real, window=args.window, datadir=args.datadir, window_r=args.window_r, max_threads=args.max_threads, device=device, ) else: assert args.encode_mode == "tilt" data = dataset.TiltSeriesData( # FIXME: maybe combine with above? args.particles, args.ntilts, args.random_tilts, norm=args.norm, invert_data=args.invert_data, ind=ind, keepreal=args.use_real, window=args.window, datadir=args.datadir, max_threads=args.max_threads, window_r=args.window_r, device=device, dose_per_tilt=args.dose_per_tilt, angle_per_tilt=args.angle_per_tilt, ) Nimg, D = data.N, data.D if args.encode_mode == "conv": assert D - 1 == 64, "Image size must be 64x64 for convolutional encoder" # load poses pose_optimizer = None if args.do_pose_sgd: assert ( args.domain == "hartley" ), "Need to use --domain hartley if doing pose SGD" do_pose_sgd = args.do_pose_sgd posetracker = PoseTracker.load( args.poses, Nimg, D, "s2s2" if do_pose_sgd else None, ind, device=device ) pose_optimizer = ( torch.optim.SparseAdam(list(posetracker.parameters()), lr=args.pose_lr) if do_pose_sgd else None ) # load ctf if args.ctf is not None: if args.use_real: raise NotImplementedError( "Not implemented with real-space encoder. Use phase-flipped images instead" ) logger.info("Loading ctf params from {}".format(args.ctf)) ctf_params = ctf.load_ctf_for_training(D - 1, args.ctf) if args.ind is not None: ctf_params = ctf_params[ind, ...] assert ctf_params.shape == (Nimg, 8) if args.encode_mode == "tilt": # TODO: Parse this in cryodrgn parse_ctf_star ctf_params = np.concatenate( (ctf_params, data.ctfscalefactor.reshape(-1, 1)), axis=1 # type: ignore ) data.voltage = float(ctf_params[0, 4]) ctf_params = torch.tensor(ctf_params, device=device) # Nx8 else: ctf_params = None # instantiate model lattice = Lattice(D, extent=0.5, device=device) if args.enc_mask is None: args.enc_mask = D // 2 if args.enc_mask > 0: assert args.enc_mask <= D // 2 enc_mask = lattice.get_circular_mask(args.enc_mask) in_dim = int(enc_mask.sum()) elif args.enc_mask == -1: enc_mask = None in_dim = lattice.D**2 if not args.use_real else (lattice.D - 1) ** 2 else: raise RuntimeError( "Invalid argument for encoder mask radius {}".format(args.enc_mask) ) activation = {"relu": nn.ReLU, "leaky_relu": nn.LeakyReLU}[args.activation] tilt_params = {} if args.encode_mode == "tilt": tilt_params["t_emb_dim"] = args.t_emb_dim tilt_params["ntilts"] = args.ntilts tilt_params["tlayers"] = args.tlayers tilt_params["tdim"] = args.tdim model = HetOnlyVAE( lattice, args.qlayers, args.qdim, args.players, args.pdim, in_dim, args.zdim, encode_mode=args.encode_mode, enc_mask=enc_mask, enc_type=args.pe_type, enc_dim=args.pe_dim, domain=args.domain, activation=activation, feat_sigma=args.feat_sigma, tilt_params=tilt_params, ) model.to(device) logger.info(model) logger.info( "{} parameters in model".format( sum(p.numel() for p in model.parameters() if p.requires_grad) ) ) logger.info( "{} parameters in encoder".format( sum(p.numel() for p in model.encoder.parameters() if p.requires_grad) ) ) logger.info( "{} parameters in decoder".format( sum(p.numel() for p in model.decoder.parameters() if p.requires_grad) ) ) # save configuration out_config = "{}/config.yaml".format(args.outdir) save_config(args, data, lattice, model, out_config) optim = torch.optim.Adam(model.parameters(), lr=args.lr, weight_decay=args.wd) # Mixed precision training if args.amp: if args.batch_size % 8 != 0: logger.warning( f"Batch size {args.batch_size} not divisible by 8 " f"and thus not optimal for AMP training!" ) if (D - 1) % 8 != 0: logger.warning( f"Image size {D - 1} not divisible by 8 " f"and thus not optimal for AMP training!" ) if args.pdim % 8 != 0: logger.warning( f"Decoder hidden layer dimension {args.pdim} not divisible by 8 " f"and thus not optimal for AMP training!" ) # also check e.g. enc_mask dim? if args.qdim % 8 != 0: logger.warning( f"Decoder hidden layer dimension {args.qdim} not divisible by 8 " f"and thus not optimal for AMP training!" ) if args.zdim % 8 != 0: logger.warning( f"Z dimension {args.zdim} is not a multiple of 8 " "-- AMP training speedup is not optimized!" ) if in_dim % 8 != 0: logger.warning( f"Masked input image dimension {in_dim} is not a multiple of 8 " "-- AMP training speedup is not optimized!" ) scaler = torch.cuda.amp.GradScaler() else: scaler = None # restart from checkpoint if args.load: logger.info("Loading checkpoint from {}".format(args.load)) checkpoint = torch.load(args.load, weights_only=False) model.load_state_dict(checkpoint["model_state_dict"]) optim.load_state_dict(checkpoint["optimizer_state_dict"]) start_epoch = checkpoint["epoch"] + 1 if start_epoch > args.num_epochs: raise ValueError( f"If starting from a saved checkpoint at epoch {checkpoint['epoch']}, " f"the number of epochs to train must be greater than {args.num_epochs}!" ) model.train() else: start_epoch = 1 # parallelize if args.num_workers is not None: num_workers = int(args.num_workers) else: if args.lazy: num_workers = 2 else: num_workers = 0 logger.info(f"Using {num_workers} workers for data loading") cpu_count = os.cpu_count() or 1 if num_workers > cpu_count: logger.warning(f"Reducing workers to {cpu_count} cpus") num_workers = cpu_count if args.multigpu and torch.cuda.device_count() > 1: logger.info(f"Using {torch.cuda.device_count()} GPUs!") args.batch_size *= torch.cuda.device_count() logger.info(f"Increasing batch size to {args.batch_size}") model = DataParallel(model) elif args.multigpu: logger.warning( f"WARNING: --multigpu selected, but {torch.cuda.device_count()} GPUs detected" ) # training loop data_generator = dataset.make_dataloader( data, batch_size=args.batch_size, num_workers=num_workers, shuffler_size=args.shuffler_size, seed=args.shuffle_seed, ) Nparticles = Nimg if args.encode_mode != "tilt" else data.Np for epoch in range(start_epoch, args.num_epochs + 1): t2 = dt.now() gen_loss_accum = 0 loss_accum = 0 kld_accum = 0 batch_it = 0 for i, minibatch in enumerate(data_generator): # minibatch: [y, ind] ind = minibatch["index"].to(device) y = minibatch["y"].to(device) B = len(ind) batch_it += B global_it = Nparticles * (epoch - 1) + batch_it beta = beta_schedule(global_it) yr = None if args.use_real: assert hasattr(data, "particles_real") yr = torch.from_numpy(data.particles_real[ind.numpy()]).to(device) # type: ignore # PYR02 if pose_optimizer is not None: pose_optimizer.zero_grad() dose_filters = None if args.encode_mode == "tilt": tilt_ind = minibatch["tilt_index"].to(device) assert all(tilt_ind >= 0), tilt_ind rot, tran = posetracker.get_pose(tilt_ind.view(-1)) ctf_param = ( ctf_params[tilt_ind.view(-1)] if ctf_params is not None else None ) y = y.view(-1, D, D) Apix = ctf_params[0, 0] if ctf_params is not None else None if args.dose_per_tilt is not None: dose_filters = data.get_dose_filters(tilt_ind, lattice, Apix) else: rot, tran = posetracker.get_pose(ind) ctf_param = ctf_params[ind] if ctf_params is not None else None loss, gen_loss, kld = train_batch( model, lattice, y, args.ntilts if args.encode_mode == "tilt" else None, rot, tran, optim, beta, args.beta_control, ctf_params=ctf_param, yr=yr, use_amp=args.amp, scaler=scaler, dose_filters=dose_filters, ) if pose_optimizer is not None and epoch >= args.pretrain: pose_optimizer.step() # logging gen_loss_accum += gen_loss * B kld_accum += kld * B loss_accum += loss * B if batch_it % args.log_interval < args.batch_size: logger.info( "# [Train Epoch: {}/{}] [{}/{} particles] gen loss={:.6f}, kld={:.6f}, beta={:.6f}, " "loss={:.6f}".format( epoch, args.num_epochs, batch_it, Nparticles, gen_loss, kld, beta, loss, ) ) logger.info( "# =====> Epoch: {} Average gen loss = {:.6}, KLD = {:.6f}, total loss = {:.6f}; Finished in {}".format( epoch, gen_loss_accum / Nparticles, kld_accum / Nparticles, loss_accum / Nparticles, dt.now() - t2, ) ) if args.checkpoint and epoch % args.checkpoint == 0: out_weights = "{}/weights.{}.pkl".format(args.outdir, epoch) out_z = "{}/z.{}.pkl".format(args.outdir, epoch) model.eval() with torch.no_grad(): z_mu, z_logvar = eval_z( model, lattice, data, args.batch_size, device, trans=posetracker.trans, use_tilt=args.encode_mode == "tilt", ctf_params=ctf_params, use_real=args.use_real, shuffler_size=args.shuffler_size, seed=args.shuffle_seed, ) save_checkpoint(model, optim, epoch, z_mu, z_logvar, out_weights, out_z) if args.do_pose_sgd and epoch >= args.pretrain: out_pose = "{}/pose.{}.pkl".format(args.outdir, epoch) posetracker.save(out_pose) logger.info("Training complete") # save model weights, latent encoding, and evaluate the model on 3D lattice out_weights = "{}/weights.pkl".format(args.outdir) out_z = "{}/z.pkl".format(args.outdir) model.eval() with torch.no_grad(): z_mu, z_logvar = eval_z( model, lattice, data, args.batch_size, device, posetracker.trans, args.encode_mode == "tilt", ctf_params, args.use_real, shuffler_size=args.shuffler_size, seed=args.shuffle_seed, ) save_checkpoint(model, optim, epoch, z_mu, z_logvar, out_weights, out_z) if args.do_pose_sgd and epoch >= args.pretrain: out_pose = "{}/pose.pkl".format(args.outdir) posetracker.save(out_pose) td = dt.now() - t1 epoch_avg = td / (args.num_epochs - start_epoch + 1) logger.info(f"Finished in {td} ({epoch_avg} per epoch)") if args.do_analysis: anlz_parser = argparse.ArgumentParser() add_analyze_args(anlz_parser) analyze_main(anlz_parser.parse_args([str(args.outdir), str(args.num_epochs)])) ================================================ FILE: cryodrgn/commands_utils/README.md ================================================ # cryoDRGN utility commands # This folder contains the supporting commands that are installed as part of the cryoDRGN package, as well as any associated auxiliary files. See `cryodrgn.command_line` for how the contents of this folder are parsed as part of creating the cryoDRGN command line interface upon installation of the package. See also the `cryodrgn/commands/` folder for the main set of commands that are the other part of the cryoDRGN command line interface. ================================================ FILE: cryodrgn/commands_utils/__init__.py ================================================ ================================================ FILE: cryodrgn/commands_utils/add_psize.py ================================================ """Add pixel size to the header of .mrc file containing a volume. Example usage ------------- # Overwrite given file with new Apix in header $ cryodrgn_utils add_psize my_volume.mrc --Apix 1.73 -o my_volume.mrc """ import argparse import logging from cryodrgn.mrcfile import parse_mrc, write_mrc logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("input", help="Input volume (.mrc)") parser.add_argument( "--Apix", type=float, default=1, help="Angstrom/pixel (default: %(default)s)" ) parser.add_argument("-o", help="Output volume (.mrc)") def main(args: argparse.Namespace) -> None: assert args.input.endswith(".mrc"), "Input volume must be .mrc file" assert args.o.endswith(".mrc"), "Output volume must be .mrc file" vol, header = parse_mrc(args.input) header.apix = args.Apix write_mrc(args.o, vol, header=header) logger.info(f"Wrote {args.o}") ================================================ FILE: cryodrgn/commands_utils/analyze_convergence.py ================================================ """ Visualize convergence and training dynamics (BETA -- contributed by Barrett Powell bmp@mit.edu) Example usage ------------- $ cryodrgn_utils analyze_convergence 003_train-vae_out/ 25 """ import os import sys import argparse import multiprocessing import random import itertools from datetime import datetime as dt from string import ascii_uppercase import logging from matplotlib import pyplot as plt import numpy as np import torch from scipy import stats, ndimage, spatial import umap from cryodrgn import analysis, fft, utils from cryodrgn.source import ImageSource, write_mrc import cryodrgn.config try: from cuml.manifold.umap import UMAP as cuUMAP # type: ignore except ImportError: pass logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument( "workdir", type=os.path.abspath, help="Directory with cryoDRGN results" ) parser.add_argument( "epoch", type=int, help="Latest epoch number N to analyze convergence (1-based indexing, corresponding to z.N.pkl, weights.N.pkl", ) parser.add_argument( "-o", "--outdir", type=os.path.abspath, help="Output directory for convergence analysis results (default: [workdir]/convergence.[epoch])", ) parser.add_argument( "--epoch-interval", type=int, default=5, help="Interval of epochs between calculating most convergence heuristics", ) group = parser.add_argument_group("UMAP calculation arguments") group.add_argument( "--force-umap-cpu", action="store_true", help="Override default UMAP GPU-bound implementation via cuML to use umap-learn library instead", ) group.add_argument( "--subset", default=50000, help="Max number of particles to be used for UMAP calculations. 'None' means use all ptcls", ) group.add_argument( "--random-seed", default=None, help="Manually specify the seed used for selection of subset particles", ) group.add_argument( "--random-state", type=int, default=42, help="Random state seed used by UMAP for reproducibility at slight cost of performance (default 42, None means " "slightly faster but non-reproducible)", ) group.add_argument( "--n-epochs-umap", type=int, default=25000, help="Number of epochs to train the UMAP embedding via cuML for a given z.pkl, as described in the cuml.UMAP " "documentation", ) group.add_argument( "--skip-umap", action="store_true", help="Skip UMAP embedding. Requires that UMAP be precomputed for downstream calcs. Useful for tweaking volume " "generation settings.", ) group = parser.add_argument_group("Sketching UMAP via local maxima arguments") group.add_argument( "--n-bins", type=int, default=30, help="the number of bins along UMAP1 and UMAP2", ) group.add_argument( "--smooth", type=bool, default=True, help="smooth the 2D histogram before identifying local maxima", ) group.add_argument( "--smooth-width", type=float, default=1.0, help="width of gaussian kernel for smoothing 2D histogram expressed as multiple of one bin's width", ) group.add_argument( "--pruned-maxima", type=int, default=12, help="prune poorly-separated maxima until this many maxima remain", ) group.add_argument( "--radius", type=float, default=5.0, help="distance at which two maxima are considered poorly-separated and are candidates for pruning (euclidean " "distance in bin-space)", ) group.add_argument( "--final-maxima", type=int, default=10, help="select this many local maxima, sorted by highest bin count after pruning, for which to generate volumes", ) group = parser.add_argument_group("Volume generation arguments") group.add_argument("--Apix", type=float, default=1.0, help="A/pix of output volume") group.add_argument( "--flip", action="store_true", help="Flip handedness of output volume" ) group.add_argument( "--invert", action="store_true", help="Invert contrast of output volume" ) group.add_argument( "-d", "--downsample", type=int, help="Downsample volumes to this box size (pixels). Recommended for boxes > 250-300px", ) group.add_argument( "--device", type=int, default=None, help="Specify cuda device for volume generation, None to skip cuda.", ) group.add_argument( "--skip-volgen", action="store_true", help="Skip volume generation. Requires that volumes already exist for downstream CC + FSC calcs", ) group = parser.add_argument_group("Mask generation arguments") group.add_argument( "--max-threads", type=int, default=8, help="Max number of threads used to parallelize mask generation", ) group.add_argument( "--thresh", type=float, default=None, help="Float, isosurface at which to threshold mask; default None uses 50th percentile", ) group.add_argument( "--dilate", type=int, default=3, help="Number of voxels to dilate thresholded isosurface outwards from mask boundary", ) group.add_argument( "--dist", type=int, default=10, help="Number of voxels over which to apply a soft cosine falling edge from dilated mask boundary", ) def find_configs(workdir: str) -> str: base_fl = os.path.join(workdir, "config") if os.path.exists(base_fl + ".yaml"): configs = base_fl + ".yaml" else: configs = base_fl + ".pkl" return configs def plot_loss(logfile, outdir, E): """ Plots the total loss (reconstruction + regularization) per epoch Inputs logfile: the run.log auto-generated by cryodrgn train_vae outdir: path to base directory to save outputs Outputs png of total loss vs epochs """ loss = analysis.parse_loss(logfile) plt.plot(loss[:E]) plt.xlabel("epoch") plt.ylabel("total loss") plt.savefig( outdir + "/plots/00_total_loss.png", dpi=300, format="png", transparent=True, bbox_inches="tight", ) logger.info(f"Saved total loss plot to {outdir}/plots/00_total_loss.png") def encoder_latent_umaps( workdir, outdir, epochs, n_particles_total, subset, random_seed, use_umap_gpu, random_state, n_epochs_umap, ): """ Calculates UMAP embeddings of subset of particles' selected epochs' latent encodings Inputs workdir: path to directory containing cryodrgn training results outdir: path to base directory to save outputs epochs: array of epochs for which to calculate UMAPs n_particles_total: int of total number of particles trained subset: int, size of subset on which to calculate umap, None means all random_seed: int, seed for random selection of subset particles use_umap_gpu: bool, whether to use the cuML library to GPU accelerate UMAP calculations (if available in env) random_state: int, random state seed used by UMAP for reproducibility at slight cost of performance (None means faster but non-reproducible) Outputs pkl of each UMAP embedding stored in outdir/umaps/umap.epoch.pkl png of all UMAPs # apparently running multiple UMAP embeddings (i.e. for each epoch's z.pkl) in parallel on CPU requires difficult # backend setup # see https://github.com/lmcinnes/umap/issues/707 # therefore not implemented currently """ if subset == "None": n_particles_subset = n_particles_total logger.info("Using full particle stack for UMAP") else: if random_seed is None: random_seed = random.randint(0, 100000) random.seed(random_seed) else: random.seed(random_seed) n_particles_subset = min(n_particles_total, int(subset)) logger.info( f"Randomly selecting {n_particles_subset} particle subset on which to run UMAP (with random seed " f"{random_seed})" ) ind_subset = sorted( random.sample(range(0, n_particles_total), k=n_particles_subset) ) utils.save_pkl(ind_subset, os.path.join(outdir, "ind_subset.pkl")) epoch = None for epoch in epochs: logger.info( f"Now calculating UMAP for epoch {epoch} with random_state {random_state}" ) z = utils.load_pkl(os.path.join(workdir, f"z.{epoch}.pkl"))[ind_subset, :] if use_umap_gpu: # using cuML library GPU-accelerated UMAP reducer = cuUMAP(random_state=random_state, n_epochs=n_epochs_umap) umap_embedding = reducer.fit_transform(z) else: # using umap-learn library CPU-bound UMAP reducer = umap.UMAP(random_state=random_state) umap_embedding = reducer.fit_transform(z) utils.save_pkl( umap_embedding, os.path.join(outdir, "umaps", f"umap.{epoch}.pkl") ) n_cols = int(np.ceil(len(epochs) ** 0.5)) n_rows = int(np.ceil(len(epochs) / n_cols)) fig, axes = plt.subplots( n_rows, n_cols, figsize=(2 * n_cols, 2 * n_rows), sharex="all", sharey="all" ) fig.tight_layout() toplot = None for i, ax in enumerate(axes.flat): umap_fl = os.path.join(outdir, "umaps", f"umap.{epochs[i]}.pkl") try: umap_embedding = utils.load_pkl(umap_fl) toplot = ax.hexbin( umap_embedding[:, 0], umap_embedding[:, 1], bins="log", mincnt=1 ) ax.set_title(f"epoch {epochs[i]}") except IndexError: pass except FileNotFoundError: logger.info(f"Could not find file `{umap_fl}`!") if len(axes.shape) == 1: axes[0].set_ylabel("UMAP2") for a in axes[:]: a.set_xlabel("UMAP1") else: assert len(axes.shape) == 2 # there are more than one row and column of axes for a in axes[:, 0]: a.set_ylabel("UMAP2") for a in axes[-1, :]: a.set_xlabel("UMAP1") fig.subplots_adjust(right=0.96) cbar_ax = fig.add_axes([0.98, 0.15, 0.02, 0.7]) cbar = fig.colorbar(toplot, cax=cbar_ax) cbar.ax.set_ylabel("particle density", rotation=90) plt.subplots_adjust(wspace=0.1) plt.subplots_adjust(hspace=0.3) plot_fl = os.path.join(outdir, "plots", "01_encoder_umaps.png") plt.savefig(plot_fl, dpi=300, format="png", transparent=True, bbox_inches="tight") logger.info(f"Saved UMAP distribution plot to {plot_fl}") def encoder_latent_shifts(workdir: str, outdir: str, E: int): """ Calculates and plots various metrics characterizing the per-particle latent vectors between successive epochs. Inputs workdir: path to directory containing cryodrgn training results outdir: path to base directory to save outputs E: int of epoch from which to evaluate convergence (0-indexed) Note that because three epochs are needed to define the two inter-epoch vectors analyzed "per epoch", the output contains metrics for E-2 epochs. Accordingly, plot x-axes are labeled from epoch 2 - epoch E. Outputs pkl of all statistics of shape(E, n_metrics) png of each statistic plotted over training """ metrics = ["dot product", "magnitude", "cosine distance"] vector_metrics = np.zeros((E - 1, len(metrics))) z1 = utils.load_pkl(os.path.join(workdir, "z.0.pkl")) z2 = utils.load_pkl(os.path.join(workdir, "z.1.pkl")) z3 = utils.load_pkl(os.path.join(workdir, "z.2.pkl")) for i in np.arange(E - 1): logger.info(f"Calculating vector metrics for epochs {i}-{i+1} and {i+1}-{i+2}") if i > 0: z1 = z2.copy() z2 = z3.copy() z3 = utils.load_pkl(os.path.join(workdir, f"z.{i+2}.pkl")) diff21 = z2 - z1 diff32 = z3 - z2 vector_metrics[i, 0] = np.median( np.einsum("ij,ij->i", diff21, diff32), axis=0 ) # median vector dot product vector_metrics[i, 1] = np.median( np.linalg.norm(diff32, axis=1), axis=0 ) # median vector magnitude uv = np.sum(diff32 * diff21, axis=1) uu = np.sum(diff32 * diff32, axis=1) vv = np.sum(diff21 * diff21, axis=1) vector_metrics[i, 2] = np.median( 1 - uv / (np.sqrt(uu) * np.sqrt(vv)) ) # median vector cosine distance utils.save_pkl(vector_metrics, os.path.join(outdir, "vector_metrics.pkl")) fig, axes = plt.subplots(1, len(metrics), figsize=(10, 3)) fig.tight_layout() for i, ax in enumerate(axes.flat): ax.plot(np.arange(2, E + 1), vector_metrics[:, i]) ax.set_xlabel("epoch") ax.set_ylabel(metrics[i]) plot_fl = os.path.join(outdir, "plots", "02_encoder_latent_vector_shifts.png") plt.savefig(plot_fl, dpi=300, format="png", transparent=True, bbox_inches="tight") logger.info(f"Saved latent vector shifts plots to {plot_fl}") def sketch_via_umap_local_maxima( outdir, E, n_bins=30, smooth=True, smooth_width=1, pruned_maxima=12, radius=5, final_maxima=10, ): """ Sketch the UMAP embedding of epoch E latent space via local maxima finding Inputs: E: epoch for which the (subset, see Convergence 1) umap distribution will be sketched for local maxima n_bins: the number of bins along UMAP1 and UMAP2 smooth: whether to smooth the 2D histogram (aids local maxima finding for particulaly continuous distributions) smooth_width: scalar multiple of one-bin-width defining sigma for gaussian kernel smoothing pruned_maxima: max number of local maxima above which pruning will be attempted radius: radius in bin-space (Euclidean distance) below which points are considered poorly-separated and are candidates for pruning final_maxima: the count of local maxima with highest associated bin count that will be returned as final to the user Outputs binned_ptcls_mask: binary mask of shape ((n_particles_total, n_local_maxima)) labeling all particles in the bin and neighboring 8 bins of a local maxima labels: a unique letter assigned to each local maxima """ def make_edges(umap, n_bins): """ Helper function to create two 1-D arrays defining @nbins bin edges along axes x and y """ xedges = np.linspace(umap.min(axis=0)[0], umap.max(axis=0)[0], n_bins + 1) yedges = np.linspace(umap.min(axis=0)[1], umap.max(axis=0)[1], n_bins + 1) return xedges, yedges def local_maxima_2D(data): """ Helper function to find the coordinates and values of local maxima of a 2d hist Evaluates local maxima using a footprint equal to 3x3 set of bins """ size = 3 footprint = np.ones((size, size)) footprint[1, 1] = 0 filtered = ndimage.maximum_filter(data, footprint=footprint, mode="mirror") mask_local_maxima = data > filtered coords = np.asarray(np.where(mask_local_maxima)).T values = data[mask_local_maxima] return coords, values def gen_peaks_img(coords, values, edges): """ Helper function to scatter the values of the local maxima onto a hist with bins defined by the full umap """ filtered = np.zeros((edges[0].shape[0], edges[1].shape[0])) for peak in range(coords.shape[0]): filtered[tuple(coords[peak])] = values[peak] return filtered def prune_local_maxima(coords, values, n_maxima, radius): """ Helper function to prune "similar" local maxima and preserve UMAP diversity if more local maxima than desired are found Construct distance matrix of all coords to all coords in bin-space Find all maxima pairs closer than @radius While more than @n_maxima local maxima: if there are pairs closer than @radius: find single smallest distance d between two points compare points connected by d, remove lower value point from coords, values, and distance matrix Returns * coords * values """ dist_matrix = spatial.distance_matrix(coords, coords) dist_matrix[ dist_matrix > radius ] = 0 # ignore points separated by > @radius in bin-space while len(values) > n_maxima: if ( not np.count_nonzero(dist_matrix) == 0 ): # some peaks are too close and need pruning indices_to_compare = np.where( dist_matrix == np.min(dist_matrix[np.nonzero(dist_matrix)]) )[0] if values[indices_to_compare[0]] > values[indices_to_compare[1]]: dist_matrix = np.delete(dist_matrix, indices_to_compare[1], axis=0) dist_matrix = np.delete(dist_matrix, indices_to_compare[1], axis=1) values = np.delete(values, indices_to_compare[1]) coords = np.delete(coords, indices_to_compare[1], axis=0) else: dist_matrix = np.delete(dist_matrix, indices_to_compare[0], axis=0) dist_matrix = np.delete(dist_matrix, indices_to_compare[0], axis=1) values = np.delete(values, indices_to_compare[0]) coords = np.delete(coords, indices_to_compare[0], axis=0) else: # local maxima are already well separated return coords, values return coords, values def coords_to_umap(umap, binned_ptcls_mask, values): """ Helper function to convert local maxima coords in bin-space to umap-space Calculates each local maximum to be the median UMAP1 and UMAP2 value across all particles in each 3x3 set of bins defining a given local maximum """ umap_median_peaks = np.zeros((len(values), 2)) for i in range(len(values)): umap_median_peaks[i, :] = np.median( umap[binned_ptcls_mask[:, i], :], axis=0 ) return umap_median_peaks logger.info("Using UMAP local maxima sketching") umap = utils.load_pkl(os.path.join(outdir, "umaps", f"umap.{E}.pkl")) n_particles_sketch = umap.shape[0] # create 2d histogram of umap distribution edges = make_edges(umap, n_bins=n_bins) hist, xedges, yedges, bincount = stats.binned_statistic_2d( umap[:, 0], umap[:, 1], None, "count", bins=edges, expand_binnumbers=True ) to_plot = ["umap", "hist"] # optionally smooth the histogram to reduce the number of peaks with sigma=width of two bins hist_smooth = None if smooth: hist_smooth = ndimage.gaussian_filter( hist, smooth_width * np.abs(xedges[1] - xedges[0]) ) coords, values = local_maxima_2D(hist_smooth) to_plot[-1] = "hist_smooth" else: coords, values = local_maxima_2D(hist) logger.info(f"Found {len(values)} local maxima") # prune local maxima that are densely packed and low in value coords, values = prune_local_maxima(coords, values, pruned_maxima, radius) logger.info(f"Pruned to {len(values)} local maxima") # find subset of n_peaks highest local maxima indices = (-values).argsort()[:final_maxima] coords, values = coords[indices], values[indices] peaks_img_top = gen_peaks_img(coords, values, edges) to_plot.append("peaks_img_top") to_plot.append("sketched_umap") logger.info(f"Filtered to top {len(values)} local maxima") # write list of lists containing indices of all particles within maxima bins + all 8 neighboring bins # (assumes footprint = (3,3)) binned_ptcls_mask = np.zeros((n_particles_sketch, len(values)), dtype=bool) for i in range(len(values)): binned_ptcls_mask[:, i] = ( (bincount[0, :] >= coords[i, 0] + 0) & (bincount[0, :] <= coords[i, 0] + 2) & (bincount[1, :] >= coords[i, 1] + 0) & (bincount[1, :] <= coords[i, 1] + 2) ) # find median umap coords of each maxima bin for plotting coords = coords_to_umap(umap, binned_ptcls_mask, values) # plot the original histogram, all peaks, and highest n_peaks fig, axes = plt.subplots(1, len(to_plot), figsize=(len(to_plot) * 3.6, 3)) fig.tight_layout() labels = ascii_uppercase[: len(values)] for i, ax in enumerate(axes.flat): if to_plot[i] == "umap": ax.hexbin(umap[:, 0], umap[:, 1], mincnt=1) ax.vlines( x=xedges, ymin=umap.min(axis=0)[1], ymax=umap.max(axis=0)[1], colors="red", linewidth=0.35, ) ax.hlines( y=yedges, xmin=umap.min(axis=0)[0], xmax=umap.max(axis=0)[0], colors="red", linewidth=0.35, ) ax.set_title(f"epoch {E} UMAP") ax.set_xlabel("UMAP1") ax.set_ylabel("UMAP2") elif to_plot[i] == "hist": ax.imshow(np.rot90(hist)) ax.set_title("UMAP histogram") elif to_plot[i] == "hist_smooth": assert hist_smooth is not None ax.imshow(np.rot90(hist_smooth)) ax.set_title("UMAP smoothed histogram") elif to_plot[i] == "peaks_img_top": ax.imshow(np.rot90(peaks_img_top)) ax.set_title(f"final {len(labels)} local maxima") elif to_plot[i] == "sketched_umap": ax.hexbin(umap[:, 0], umap[:, 1], mincnt=1) ax.scatter(*coords.T, c="r") ax.set_title(f"sketched epoch {E} UMAP") ax.set_xlabel("UMAP1") ax.set_ylabel("UMAP2") for k in range(len(values)): ax.text( x=coords[k, 0] + 0.3, y=coords[k, 1] + 0.3, s=labels[k], fontdict=dict(color="r", size=10), ) ax.spines["bottom"].set_visible(True) ax.spines["left"].set_visible(True) ax.spines["top"].set_visible(False) ax.spines["right"].set_visible(False) plot_fl = os.path.join(outdir, "plots", "03_decoder_UMAP-sketching.png") plt.savefig(plot_fl, dpi=300, format="png", transparent=True, bbox_inches="tight") logger.info(f"Saved latent sketching plot to {plot_fl}") return binned_ptcls_mask, labels def follow_candidate_particles( workdir, outdir, epochs, n_dim, binned_ptcls_mask, labels ): """ Monitor how the labeled set of particles migrates within latent space at selected epochs over training Inputs: workdir: path to directory containing cryodrgn training results outdir: path to base directory to save outputs epochs: array of epochs for which to calculate UMAPs n_dim: latent dimensionality binned_ptcls_mask: (n_particles, len(labels)) binary mask of which particles belong to which class labels: unique identifier for each class of representative latent encodings Outputs plot.png tracking representative latent encodings through epochs latent.txt of representative latent encodings for each epoch """ # track sketched points from epoch E through selected previous epochs and plot overtop UMAP embedding n_cols = int(np.ceil(len(epochs) ** 0.5)) n_rows = int(np.ceil(len(epochs) / n_cols)) fig, axes = plt.subplots( n_rows, n_cols, figsize=(2 * n_cols, 2 * n_rows), sharex="all", sharey="all" ) fig.tight_layout() toplot = None ind_subset = utils.load_pkl(os.path.join(outdir, "ind_subset.pkl")) for i, ax in enumerate(axes.flat): try: umap = utils.load_pkl( os.path.join(outdir, "umaps", f"umap.{epochs[i]}.pkl") ) z = utils.load_pkl(os.path.join(workdir, f"z.{epochs[i]}.pkl"))[ ind_subset, : ] z_maxima_median = np.zeros((len(labels), n_dim)) for k in range(len(labels)): z_maxima_median[k, :] = np.median( z[binned_ptcls_mask[:, k]], axis=0 ) # find median latent value of each maximum in a given epoch ( z_maxima_median_ondata, z_maxima_median_ondata_ind, ) = analysis.get_nearest_point( z, z_maxima_median ) # find on-data latent encoding of each median latent value umap_maxima_median_ondata = umap[ z_maxima_median_ondata_ind ] # find on-data UMAP embedding of each median latent encoding # Write out the on-data median latent values of each labeled set of particles for each epoch in epochs repr_fl = os.path.join( outdir, "repr_particles", f"latent_representative.{epochs[i]}.txt" ) with open(repr_fl, "w") as f: np.savetxt( f, z_maxima_median_ondata, delimiter=" ", newline="\n", header="", footer="", comments="# ", ) logger.info( f"Saved representative latent encodings for epoch {epochs[i]} " f"to {repr_fl}" ) for k in range(len(labels)): ax.text( x=umap_maxima_median_ondata[k, 0] + 0.3, y=umap_maxima_median_ondata[k, 1] + 0.3, s=labels[k], fontdict=dict(color="r", size=10), ) toplot = ax.hexbin(*umap.T, bins="log", mincnt=1) ax.scatter( umap_maxima_median_ondata[:, 0], umap_maxima_median_ondata[:, 1], s=10, linewidth=0, c="r", alpha=1, ) ax.set_title(f"epoch {epochs[i]}") except IndexError: pass if len(axes.shape) == 1: axes[0].set_ylabel("UMAP2") for a in axes[:]: a.set_xlabel("UMAP1") else: assert len(axes.shape) == 2 # there are more than one row and column of axes for a in axes[:, 0]: a.set_ylabel("UMAP2") for a in axes[-1, :]: a.set_xlabel("UMAP1") fig.subplots_adjust(right=0.96) cbar_ax = fig.add_axes([0.98, 0.15, 0.02, 0.7]) cbar = fig.colorbar(toplot, cax=cbar_ax) cbar.ax.set_ylabel("Particle Density", rotation=90) plt.subplots_adjust(wspace=0.1) plt.subplots_adjust(hspace=0.25) plt_fl = os.path.join(outdir, "plots", "04_decoder_maxima-sketch-consistency.png") plt.savefig(plt_fl, dpi=300, format="png", transparent=True, bbox_inches="tight") logger.info( f"Saved plot tracking representative latent encodings through " f"epochs {epochs} to {plt_fl}" ) def generate_volumes(workdir, outdir, epochs, Apix, flip, invert, downsample, device): """ Helper function to call cryodrgn.analysis.gen_volumes on all representative latent values in selected epochs """ for epoch in epochs: weights = os.path.join(workdir, f"weights.{epoch}.pkl") config = find_configs(workdir) zfile = os.path.join( outdir, "repr_particles", f"latent_representative.{epoch}.txt" ) analysis.gen_volumes( weights, config, zfile, os.path.join(outdir, f"vols.{epoch}"), Apix=Apix, flip=flip, invert=invert, downsample=downsample, device=device, ) def mask_volume(volpath, outpath, Apix, thresh=None, dilate=3, dist=10): """ Helper function to generate a loose mask around the input density Density is thresholded to 50% maximum intensity, dilated outwards, and a soft cosine edge is applied Inputs volpath: an absolute path to the volume to be used for masking outpath: an absolute path to write out the mask mrc thresh: what intensity threshold between [0, 100] to apply dilate: how far to dilate the thresholded density outwards dist: how far the cosine edge extends from the density Outputs volume.masked.mrc written to outdir """ vol = np.array(ImageSource.from_file(volpath).images()) assert isinstance(vol, np.ndarray) thresh = np.percentile(vol, 99.99) / 2 if thresh is None else thresh x = (vol >= thresh).astype(bool) x = ndimage.binary_dilation(x, iterations=dilate) y = ndimage.distance_transform_edt(~x.astype(bool)) y[y > dist] = dist z = np.cos(np.pi * y / dist / 2) # check that mask is in range [0,1] assert np.all(z >= 0) assert np.all(z <= 1) # used to write out mask separately from masked volume, now apply and save the # masked vol to minimize future I/O; MRCFile.write(outpath, z.astype(np.float32)) vol *= z write_mrc(outpath, vol.astype(np.float32), Apix=Apix) def mask_volumes( outdir, epochs, labels, max_threads, Apix, thresh=None, dilate=3, dist=10 ): """ Generate a loose mask around each volume in outdir/vols.{epochs} Inputs: outdir: path to base directory to save outputs epochs: array of epochs for which to calculate UMAPs labels: unique identifier for each class of representative latent encodings thresh: isosurface at which to threshold density when generating mask (default: 50th percentile) dilate: number of voxels to dilate thresholded isosurface outwards from mask boundary dist: number of voxels over which to apply a soft cosine falling edge from dilated mask boundary Outputs: volume.masked.mrc for each volume """ volpaths = list() outpaths = list() for epoch in epochs: logger.info(f"Generating and applying masks for epoch {epoch}") volsdir = os.path.join(outdir, f"vols.{epoch}") for cluster in range(len(labels)): volpath = os.path.join(volsdir, f"vol_{cluster:03d}.mrc") outpath = os.path.join(volsdir, f"vol_{cluster:03d}.masked.mrc") volpaths.append(volpath) outpaths.append(outpath) args = zip( volpaths, outpaths, itertools.repeat(Apix), itertools.repeat(thresh), itertools.repeat(dilate), itertools.repeat(dist), ) with multiprocessing.Pool(max_threads) as p: p.starmap(mask_volume, args, 4) def calculate_CCs(outdir, epochs, labels, chimerax_colors): """ Returns the masked map-map correlation between temporally sequential volume pairs outdir/vols.{epochs}, for each class in labels Inputs: outdir: path to base directory to save outputs epochs: array of epochs for which to calculate UMAPs labels: unique identifier for each class of representative latent encodings chimerax_colors: approximate colors matching ChimeraX palette to facilitate comparison to volume visualization Outputs: plot.png of sequential volume pairs map-map CC for each class in labels across training epochs """ def calc_cc(volume1: torch.Tensor, volume2: torch.Tensor) -> float: """ Helper function to calculate the zero-mean correlation coefficient as defined in eq 2 in https://journals.iucr.org/d/issues/2018/09/00/kw5139/index.html vol1 and vol2 should be maps of the same box size, structured as numpy arrays with ndim=3, i.e. by loading with cryodrgn.source.ImageSource """ zmean1, zmean2 = volume1 - volume1.mean(), volume2 - volume2.mean() cc = (zmean1.pow(2).sum() ** -0.5) * (zmean2.pow(2).sum() ** -0.5) cc *= (zmean1 * zmean2).sum() return cc.item() cc_masked = np.zeros((len(labels), len(epochs) - 1)) for i in range(len(epochs) - 1): for cluster in np.arange(len(labels)): vol1 = ImageSource.from_file( os.path.join( outdir, f"vols.{epochs[i]}", f"vol_{cluster:03d}.masked.mrc" ) ).images() vol2 = ImageSource.from_file( os.path.join( outdir, f"vols.{epochs[i+1]}", f"vol_{cluster:03d}.masked.mrc" ) ).images() cc_masked[cluster, i] = calc_cc(vol1, vol2) utils.save_pkl(cc_masked, os.path.join(outdir, "cc_masked.pkl")) fig, ax = plt.subplots(1, 1) ax.set_xlabel("epoch") ax.set_ylabel("masked CC") for i in range(len(labels)): ax.plot(epochs[1:], cc_masked[i, :], c=chimerax_colors[i] * 0.75, linewidth=2.5) ax.legend(labels, ncol=3, fontsize="x-small") plt_fl = os.path.join(outdir, "plots", "05_decoder_CC.png") plt.savefig(plt_fl, dpi=300, format="png", transparent=True, bbox_inches="tight") logger.info(f"Saved map-map correlation plot to {plt_fl}") def calculate_FSCs(outdir, epochs, labels, img_size, chimerax_colors): """ Returns the masked FSC between temporally sequential volume pairs outdir/vols.{epochs}, for each class in labels Inputs: outdir: path to base directory to save outputs epochs: array of epochs for which to calculate UMAPs labels: unique identifier for each class of representative latent encodings img_size: box size of input images in pixels chimerax_colors: approximate colors matching ChimeraX palette to facilitate comparison to volume visualization Outputs: plot.png of sequential volume pairs map-map FSC for each class in labels across training epochs plot.png of sequential volume pairs map-map FSC at Nyquist for each class in labels across training epochs TODO: accelerate via multiprocessing (create iterable list of calc_fsc calls?) """ def calc_fsc(vol1_path: str, vol2_path: str): """ Helper function to calculate the FSC between two (assumed masked) volumes vol1 and vol2 should be maps of the same box size, structured as numpy arrays with ndim=3, i.e. by loading with cryodrgn.source.ImageSource """ # load masked volumes in fourier space vol1 = ImageSource.from_file(vol1_path).images() vol2 = ImageSource.from_file(vol2_path).images() vol1_ft = fft.fftn_center(vol1) vol2_ft = fft.fftn_center(vol2) # define fourier grid and label into shells D = vol1.shape[0] x = np.arange(-D // 2, D // 2) x0, x1, x2 = np.meshgrid(x, x, x, indexing="ij") r = np.sqrt(x0**2 + x1**2 + x2**2) r_max = D // 2 # sphere inscribed within volume box r_step = 1 # int(np.min(r[r>0])) bins = np.arange(0, r_max, r_step) bin_labels = np.searchsorted(bins, r, side="right") # calculate the FSC via labeled shells num = ndimage.sum( np.real(vol1_ft * np.conjugate(vol2_ft)), labels=bin_labels, index=bins + 1 ) den1 = ndimage.sum(np.abs(vol1_ft) ** 2, labels=bin_labels, index=bins + 1) den2 = ndimage.sum(np.abs(vol2_ft) ** 2, labels=bin_labels, index=bins + 1) fsc = num / np.sqrt(den1 * den2) x = bins / D # x axis should be spatial frequency in 1/px return x, fsc # calculate masked FSCs for all volumes x = None fsc_masked = np.zeros((len(labels), len(epochs) - 1, img_size // 2)) for cluster in range(len(labels)): logger.info(f"Calculating all FSCs for cluster {cluster}") for i in range(len(epochs) - 1): vol1_path = os.path.join( outdir, f"vols.{epochs[i]}", f"vol_{cluster:03d}.masked.mrc" ) vol2_path = os.path.join( outdir, f"vols.{epochs[i+1]}", f"vol_{cluster:03d}.masked.mrc" ) x, fsc_masked[cluster, i, :] = calc_fsc(vol1_path, vol2_path) utils.save_pkl(fsc_masked, os.path.join(outdir, "fsc_masked.pkl")) utils.save_pkl(x, os.path.join(outdir, "fsc_xaxis.pkl")) # plot all fscs n_cols = int(np.ceil(len(labels) ** 0.5)) n_rows = int(np.ceil(len(labels) / n_cols)) fig, axes = plt.subplots( n_rows, n_cols, figsize=(2 * n_cols, 2 * n_rows), sharex="all", sharey="all" ) fig.tight_layout() legend = [] for cluster, ax in enumerate(axes.flat): try: colors = plt.cm.viridis(np.linspace(0, 1, len(epochs - 1))) ax.set_ylim(0, 1.02) ax.set_title(f"maximum {labels[cluster]}") legend = [] for i in range(len(epochs) - 1): ax.plot(x, fsc_masked[cluster, i, :], color=colors[i]) legend.append(f"epoch {epochs[i+1]}") except IndexError: pass x_center, y_center = n_cols // 2, n_rows // 2 axes[y_center, 0].set_ylabel("FSC") axes[-1, x_center].set_xlabel("frequency (1/px)") axes[-1, 0].legend(legend, loc="lower left", ncol=2, fontsize=6.5) plt.subplots_adjust(hspace=0.3) plt.subplots_adjust(wspace=0.1) plt_fl = os.path.join(outdir, "plots", "06_decoder_FSC.png") plt.savefig(plt_fl, dpi=300, format="png", transparent=True, bbox_inches="tight") logger.info(f"Saved map-map FSC plot to {plt_fl}") # plot all FSCs at Nyquist only fig, ax = plt.subplots(1, 1) ax.set_xlabel("epoch") ax.set_ylabel("masked FSC at nyquist") for i in range(len(labels)): ax.plot( epochs[1:], fsc_masked[i, :, -1], c=chimerax_colors[i] * 0.75, linewidth=2.5 ) ax.legend(labels, ncol=3, fontsize="x-small") plt_fl = os.path.join(outdir, "plots", "07_decoder_FSC-nyquist.png") plt.savefig( plt_fl, dpi=300, format="png", transparent=True, bbox_inches="tight", ) logger.info(f"Saved map-map FSC (Nyquist) plot to {plt_fl}") def main(args: argparse.Namespace) -> None: t1 = dt.now() # Configure paths E = args.epoch sampling = args.epoch_interval epochs = np.arange(4, E + 1, sampling) if epochs[-1] != E: epochs = np.append(epochs, E) workdir = args.workdir config = find_configs(workdir) logfile = os.path.join(workdir, "run.log") # assert all required files are locatable assert os.path.exists(config), f"Could not find training file {config}" assert os.path.exists(logfile), f"Could not find training file {logfile}" for i in range(E): z_fl = os.path.join(workdir, f"z.{i}.pkl") assert os.path.exists( z_fl ), f"Could not find training latent embeddings file {z_fl}!" for epoch in epochs: weights_fl = os.path.join(workdir, f"weights.{epoch}.pkl") assert os.path.exists( weights_fl ), f"Could not find training weights file {weights_fl}!" # Configure output paths if args.outdir: outdir = args.outdir elif E == -1: outdir = os.path.join(workdir, "convergence") else: outdir = os.path.join(workdir, f"convergence.{E}") os.makedirs(outdir, exist_ok=True) os.makedirs(os.path.join(outdir, "plots"), exist_ok=True) os.makedirs(os.path.join(outdir, "umaps"), exist_ok=True) os.makedirs(os.path.join(outdir, "repr_particles"), exist_ok=True) logger.addHandler(logging.FileHandler(os.path.join(outdir, "convergence.log"))) logger.info(args) if len(epochs) < 3: logger.info( "WARNING: Too few epochs have been selected for some analyses. Try decreasing --epoch-interval to a " "shorter interval, or analyzing a later epoch." ) if len(epochs) < 2: logger.info( "WARNING: Too few epochs have been selected for any analyses. Try decreasing --epoch-interval to a shorter " "interval, or analyzing a later epoch." ) sys.exit() logger.info(f"Saving all results to {outdir}") # Get total number of particles, latent space dimensionality, input image size n_particles_total, n_dim = utils.load_pkl(os.path.join(workdir, f"z.{E}.pkl")).shape cfg = cryodrgn.config.load(config) img_size = cfg["lattice_args"]["D"] - 1 # Commonly used variables # plt.rcParams.update({'font.size': 16}) plt.rcParams.update({"axes.linewidth": 1.5}) chimerax_colors = np.divide( np.array( [ (192, 192, 192), (255, 255, 178), (178, 255, 255), (178, 178, 255), (255, 178, 255), (255, 178, 178), (178, 255, 178), (229, 191, 153), (153, 191, 229), (204, 204, 153), ] ), 255, ) # Convergence 1: total loss logger.info("Convergence 1: plotting total loss curve ...") plot_loss(logfile, outdir, E) # Convergence 2: UMAP latent embeddings if args.skip_umap: logger.info("Skipping UMAP calculation ...") else: logger.info( f"Convergence 2: calculating and plotting UMAP embeddings of epochs {epochs} ..." ) if "cuml.manifold.umap" in sys.modules: use_umap_gpu = True else: use_umap_gpu = False if args.force_umap_cpu: use_umap_gpu = False if use_umap_gpu: logger.info("Using GPU-accelerated UMAP via cuML library") else: logger.info("Using CPU-bound UMAP via umap-learn library") subset = args.subset random_state = args.random_state random_seed = args.random_seed n_epochs_umap = args.n_epochs_umap encoder_latent_umaps( workdir, outdir, epochs, n_particles_total, subset, random_seed, use_umap_gpu, random_state, n_epochs_umap, ) # Convergence 3: latent encoding shifts logger.info( f"Convergence 3: calculating and plotting latent encoding vector shifts for all epochs up to epoch {E} ..." ) encoder_latent_shifts(workdir, outdir, E) # Convergence 4: correlation of generated volumes logger.info( f"Convergence 4: sketching epoch {E}'s latent space to find representative and well-supported latent encodings " "..." ) n_bins = args.n_bins smooth = args.smooth smooth_width = args.smooth_width pruned_maxima = args.pruned_maxima radius = args.radius final_maxima = args.final_maxima binned_ptcls_mask, labels = sketch_via_umap_local_maxima( outdir, E, n_bins=n_bins, smooth=smooth, smooth_width=smooth_width, pruned_maxima=pruned_maxima, radius=radius, final_maxima=final_maxima, ) follow_candidate_particles( workdir, outdir, epochs, n_dim, binned_ptcls_mask, labels ) if args.skip_volgen: logger.info("Skipping volume generation ...") else: logger.info( f"Generating volumes at representative latent encodings for epochs {epochs} ..." ) Apix = args.Apix flip = args.flip invert = True if args.invert else None downsample = args.downsample device = args.device generate_volumes( workdir, outdir, epochs, Apix, flip, invert, downsample, device ) logger.info( f"Generating masked volumes at representative latent encodings for epochs {epochs} ..." ) thresh = args.thresh dilate = args.dilate dist = args.dist max_threads = min(args.max_threads, multiprocessing.cpu_count()) logger.info(f"Using {max_threads} threads to parallelize masking") mask_volumes( outdir, epochs, labels, max_threads, Apix, thresh=thresh, dilate=dilate, dist=dist, ) logger.info( f"Calculating masked map-map CCs at representative latent encodings for epochs {epochs} ..." ) calculate_CCs(outdir, epochs, labels, chimerax_colors) logger.info( f"Calculating masked map-map FSCs at representative latent encodings for epochs {epochs} ..." ) if args.downsample: img_size = args.downsample calculate_FSCs(outdir, epochs, labels, img_size, chimerax_colors) logger.info(f"Finished in {dt.now() - t1}") ================================================ FILE: cryodrgn/commands_utils/clean.py ================================================ """Remove extraneous files from experiment output directories This utility removes output files from cryoDRGN output directories except for those belonging to every `n` epoch, and those whose epochs have analysis folders associated with them. This includes files containing weights, poses, reconstructions, and latent variables. Running this script without any positional arguments will just clean the current directory. You can also provide any number of directories instead, in which case the script will scan each of them. Finally, any directory can also be given as a glob wildcard expression, and the script will scan any directory matching it. In this case the script will also force the user to confirm cleaning of any directory that looks like cryoDRGN output unless additional arguments are provided (see below). Example usage ------------- @ Scan current directory $ cryodrgn_utils clean # See how many files would be removed with every 3 epochs but don't remove them $ cryodrgn_utils clean -n 3 -d # Scan a single directory $ cryodrgn_utils clean outdir # Scan multiple directories $ cryodrgn_utils clean outdir outdir2 # Scan every directory found in the current folder # Note use of double-quotes to prevent bash from evaluating the glob expression itself $ cryodrgn_utils clean "*" # Recursively scan current folder and its children for cryoDRGN outputs # containing the substring "old" $ cryodrgn_utils clean "**/*old*" """ import os import argparse from pathlib import Path import yaml import pickle from itertools import product from math import log10 NORMAL_EXCEPTIONS = ( EOFError, BufferError, pickle.UnpicklingError, ImportError, IndexError, AttributeError, ) def add_args(parser): parser.add_argument( "outglobs", nargs="*", help="Path patterns to scan for experiment outputs." "Must be relative to current directory.", ) parser.add_argument( "--every-n-epochs", "-n", type=int, default=5, help="Only save output from every certain number of epochs.", ) parser.add_argument( "--force", "-f", action="count", default=0, help="Clean automatically without prompting the user.", ) parser.add_argument( "--verbose", "-v", action="count", default=0, help="Print more messages about ignored directories, etc.", ) parser.add_argument( "--dry-run", "-d", action="store_true", help="Only scan directories and identify their status, don't update.", ) def clean_dir(d: Path, args: argparse.Namespace) -> None: analysis_epochs = { int(out_dir.name.split(".")[1]) for out_dir in d.iterdir() if ( out_dir.is_dir() and out_dir.name[:8] == "analyze." and out_dir.name.split(".")[1].isnumeric() ) } rmv_count = 0 for out_lbl in ["weights", "z", "pose", "reconstruct"]: for out_fl in d.glob(f"{out_lbl}.*"): epoch = out_fl.name.split(".")[1] if out_fl.is_file() and ( epoch.isnumeric() and (int(epoch) % args.every_n_epochs) != 0 and int(epoch) not in analysis_epochs ): rmv_count += 1 if not args.dry_run: os.remove(out_fl) if args.dry_run: print(f"\tWould remove {rmv_count} files!") else: print(f"\tRemoved {rmv_count} files!") def _prompt_dir( d: Path, cfg: dict, maxlen: int, args: argparse.Namespace, ) -> None: msg = "is a cryoDRGN directory" if not cfg: msg = msg.replace("is a", "is not a") if (cfg and (args.dry_run or args.force)) or (not cfg and args.verbose > 0): print("".join(["".join(["`", str(d), "`"]).ljust(maxlen + 7, "."), msg])) if cfg: if args.force or args.dry_run: clean_dir(d, args) else: prompt_msg = ', enter 1) "(s)kip" or 2) any other key to clean:' prompt = input("".join(["`", str(d), " ", msg, prompt_msg])) if prompt not in {"s", "skip"}: clean_dir(d, args) def check_open_config(d: Path) -> dict: """Safely gets configs from a potential cryoDRGN directory.""" dir_files = {p.name for p in d.iterdir() if p.is_file()} config = None cfg = None for cfg_lbl, cfg_ext in product(["config", "configs"], [".yaml", ".yml"]): if "".join([cfg_lbl, cfg_ext]) in dir_files: config = "".join([cfg_lbl, cfg_ext]) break if config: corrupted = False try: with open(Path(d, config), "r") as f: cfg = yaml.safe_load(f) except NORMAL_EXCEPTIONS: cfg = None corrupted = True if not corrupted: cryodrgn_cmds = {"abinit_homo", "abinit_het", "train_nn", "train_vae"} if ( "cmd" not in cfg or "cryodrgn" not in cfg["cmd"][0] or cfg["cmd"][1] not in cryodrgn_cmds or "dataset_args" not in cfg ): cfg = dict() return cfg def main(args): if not args.outglobs: clean_dir(Path(os.getcwd()), args) else: for outglob in args.outglobs: scan_dirs = sorted(set(p for p in Path().glob(outglob) if p.is_dir())) if len(scan_dirs) == 1: clean_dir(Path(tuple(scan_dirs)[0]), args) else: maxlen = len(str(max(scan_dirs, key=lambda d: len(str(d))))) print(f"Found {len(scan_dirs)} directories matching {outglob}") if len(scan_dirs) > 10**args.force: if args.force: force_str = "f" * (int(log10(len(scan_dirs))) + 1) print( f"Reverting to interactivity — use -{force_str} to " f"disable interactivity in this case!" ) args.force = False while scan_dirs: cur_dir = scan_dirs.pop(0) cfg = check_open_config(cur_dir) _prompt_dir(cur_dir, cfg, maxlen, args) # don't scan subdirectories of already identified cryoDRGN folders if cfg: scan_dirs = [p for p in scan_dirs if cur_dir not in p.parents] if __name__ == "__main__": parser = argparse.ArgumentParser(description=__doc__) add_args(parser) main(parser.parse_args()) ================================================ FILE: cryodrgn/commands_utils/concat_pkls.py ================================================ """Concatenate arrays from multiple .pkl files""" import argparse import logging import numpy as np from cryodrgn.utils import load_pkl, save_pkl logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("input", nargs="+", help="Input .pkl files") parser.add_argument("-o", required=True, help="Output .pkl file") def main(args: argparse.Namespace) -> None: x = [load_pkl(f) for f in args.input] if any(isinstance(i, np.ndarray) for i in x) and not all( isinstance(i, np.ndarray) for i in x ): raise ValueError( "All input files must contain numpy arrays of the same shape or pose tuples" ) if isinstance(x[0], tuple): # pose tuples r = [xx[0] for xx in x] t = [xx[1] for xx in x] r2 = np.concatenate(r) t2 = np.concatenate(t) logger.info(r2.shape) logger.info(t2.shape) x2 = (r2, t2) else: for i in x: logger.info(i.shape) x2 = np.concatenate(x) logger.info(x2.shape) save_pkl(x2, args.o) ================================================ FILE: cryodrgn/commands_utils/filter_cs.py ================================================ """Create a CryoSparc .cs file from a particle stack, using poses and CTF if necessary. Example usage ------------- $ cryodrgn_utils filter_cs particles_exported.cs --ind good-particles.pkl \ -o filtered-particles.cs """ import argparse import os import numpy as np import logging from cryodrgn import utils logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("particles", help="Input particles (.cs)") parser.add_argument( "--ind", help="Optionally filter by array of selected indices (.pkl)", required=True, ) parser.add_argument( "-o", "--output", type=os.path.abspath, required=True, help="Output .star file" ) def main(args: argparse.Namespace) -> None: input_ext = os.path.splitext(args.particles)[-1] if input_ext != ".cs": raise ValueError(f"Input must be .cs, given {input_ext} file instead!") if not args.output.endswith(".cs"): raise ValueError(f"Output file {args.output} is not a .cs file!") ind = utils.load_pkl(args.ind) particles = np.load(args.particles) logger.info(f"{len(particles)} particles in {args.particles}") logger.info(f"Filtering to {len(ind)} particles") particles = particles[ind] assert isinstance(particles, np.ndarray) with open(args.output, "wb") as f: np.save(f, particles) ================================================ FILE: cryodrgn/commands_utils/filter_mrcs.py ================================================ """Filter a particle stack using given indices to produce a new stack file. Example usage ------------- cryodrgn_utils filter_mrcs particles.mrcs --ind good-particles.pkl -o new-particles.mrcs # Will save output to particles_indices004.mrcs cryodrgn_utils filter_mrcs particles.mrcs --ind indices004.pkl """ import os import argparse import logging from cryodrgn import utils from cryodrgn.source import ImageSource logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: """Specifies the command-line interface used by `cryodrgn_utils filter_mrcs`.""" parser.add_argument("input", help="Input particles (.mrcs, .txt, .star, .cs)") parser.add_argument("--ind", required=True, help="Selected indices array (.pkl)") parser.add_argument("--outfile", "-o", help="Output .mrcs file") def main(args: argparse.Namespace) -> None: """Running the command `cryodrgn_utils filter_mrcs` (see `add_args` above).""" ind = utils.load_pkl(args.ind) src = ImageSource.from_file(args.input, lazy=True, indices=ind) logger.info( f"Loaded {src.orig_n} particles which were " f"filtered down to {len(src)} particles." ) if args.outfile is None: outfile = ( f"{os.path.splitext(args.input)[0]}" f"_{os.path.basename(os.path.splitext(args.ind)[0])}.mrcs" ) else: outfile = str(args.outfile) src.write(outfile) ================================================ FILE: cryodrgn/commands_utils/filter_pkl.py ================================================ """Filter cryoDRGN data stored in a .pkl file, writing to a new .pkl file. Example usage ------------- $ cryodrgn_utils filter_pkl pose.pkl --ind my_indices.pkl -o filtered_pose.pkl # Use first data points instead of a set of filtering indices $ cryodrgn_utils filter_pkl ctf.pkl --first 10000 -o ctf_first-10k.pkl """ import argparse import os import logging import numpy as np from cryodrgn.utils import load_pkl, save_pkl logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: """Specifies the command-line interface used by `cryodrgn_utils filter_pkl`.""" parser.add_argument("input", help="Input data file (.pkl)") parser.add_argument("--ind", help="Array of selected indices (.pkl)") parser.add_argument( "--first", type=int, help="Alternatively, save the first N datapoints" ) parser.add_argument( "-o", "--output", required=True, type=os.path.abspath, help="Output data file (.pkl)", ) def main(args: argparse.Namespace) -> None: """Running the command `cryodrgn_utils filter_pkl` (see `add_args` above).""" if not (args.ind is None) ^ (args.first is None): raise ValueError( "Must provide exactly one of `--ind` (for filtering using a set of indices)" " or `--first` (for filtering out everything but the first datapoints)" ) indices = load_pkl(args.ind) if args.ind is not None else np.arange(args.first) input_data = load_pkl(args.input) # Pickled pose files (e.g. pose.pkl) can contain a tuple of rotations, translations if isinstance(input_data, tuple): logger.info("Detected pose.pkl") logger.info(f"Old shape: {[xx.shape for xx in input_data]}") input_data = tuple(x[indices] for x in input_data) logger.info(f"New shape: {[x.shape for x in input_data]}") # Handles all other pickled files cryoDRGN can encounter else: logger.info(f"Old shape: {input_data.shape}") input_data = input_data[indices] logger.info(f"New shape: {input_data.shape}") logger.info(f"Saving {args.output}") save_pkl(input_data, args.output) ================================================ FILE: cryodrgn/commands_utils/filter_star.py ================================================ """Filter a .star file using a saved set of particle indices. Example usage ------------- $ cryodrgn_utils filter_star particles.star --ind good-particles.pkl \ -o filtered-particles.star $ cryodrgn_utils filter_star tilts.star --et --ind good-particles.pkl \ -o filtered-tilts.star """ import argparse import os import logging from cryodrgn import utils from cryodrgn.dataset import TiltSeriesData from cryodrgn.starfile import parse_star, write_star logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser): parser.add_argument("input", help="Input .star file") parser.add_argument("--ind", required=True, help="Array of selected indices (.pkl)") parser.add_argument( "--et", action="store_true", help="Set if .star file includes tilts" ) parser.add_argument( "--micrograph-files", "-m", action="store_true", help="Split output by micrograph name into separate .star files", ) parser.add_argument( "-o", type=os.path.abspath, help="Output .star file (or directory if --micrograph-files)", ) def main(args: argparse.Namespace): stardf, data_optics = parse_star(args.input) ind = utils.load_pkl(args.ind) if args.et: particles_to_tilts, _ = TiltSeriesData.parse_particle_tilt(args.input) tilt_indices = TiltSeriesData.particles_to_tilts(particles_to_tilts, ind) filtered_df = stardf.loc[tilt_indices] else: filtered_df = stardf.loc[ind] # filter data optics table by what optics groups are left in the particle table if data_optics is not None and "_rlnOpticsGroup" in filtered_df.columns: new_grps = set(filtered_df["_rlnOpticsGroup"]) new_optics = data_optics.loc[data_optics._rlnOpticsGroup.isin(new_grps)] else: new_optics = None if args.micrograph_files: if "_rlnMicrographName" not in filtered_df.columns: raise ValueError( "Cannot write micrograph files for a .star file " "without a `_rlnMicrographName` field!" ) os.makedirs(args.o, exist_ok=True) for micrograph_name, group_df in filtered_df.groupby("_rlnMicrographName"): filename_without_extension = os.path.splitext(micrograph_name)[0] output_path = os.path.join(args.o, f"{filename_without_extension}.star") # filter data optics table by what optics groups are left # in this micrograph's particle table if data_optics is not None and "_rlnOpticsGroup" in filtered_df.columns: micro_grps = set(group_df["_rlnOpticsGroup"]) micro_optics = new_optics.loc[ new_optics._rlnOpticsGroup.isin(micro_grps) ] else: micro_optics = None write_star(output_path, data=group_df, data_optics=micro_optics) logger.info( f"Wrote .star file for {filename_without_extension} to {output_path}" ) else: write_star(args.o, data=filtered_df, data_optics=new_optics) ================================================ FILE: cryodrgn/commands_utils/flip_hand.py ================================================ """Flip handedness of an .mrc file Example usage ------------- # Writes to vol_000_flipped.mrc $ cryodrgn_utils flip_hand vol_000.mrc # You can also specify an output file manually $ cryodrgn_utils flip_hand vol_000.mrc -o vol-flipped.mrc """ import os import argparse import logging from cryodrgn.mrcfile import parse_mrc, write_mrc logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("input", help="Input volume (.mrc)") parser.add_argument( "--outmrc", "-o", type=os.path.abspath, help="Output volume (.mrc)" ) def main(args: argparse.Namespace) -> None: if not args.input.endswith(".mrc"): raise ValueError(f"Input volume {args.input} is not a .mrc file!") outmrc = args.outmrc or args.input.replace(".mrc", "_flipped.mrc") if os.path.dirname(outmrc): os.makedirs(os.path.dirname(outmrc), exist_ok=True) if not outmrc.endswith(".mrc"): raise ValueError(f"Output volume {outmrc} is not a .mrc file!") vol, header = parse_mrc(args.input) vol = vol[::-1] write_mrc(outmrc, vol, header=header) logger.info(f"Wrote {outmrc}") ================================================ FILE: cryodrgn/commands_utils/fsc.py ================================================ """Compute Fourier shell correlations between two volumes, applying an optional mask. When using `--ref-volume`, this reference volume will be used to create a loose and a tight mask using dilation and cosine edges; the latter mask will be corrected using phase randomization as implemented in cryoSPARC. Also using `--mask` will override the tight mask used in this situation. See also -------- `cryodrgn.commands_utils.plot_fsc` — for just plotting already-calculated FSCs `cryodrgn.commands_utils.gen_mask` — for generating custom dilation + cosine edge masks `cryodrgn.commands.backproject_voxel` — calculates FSCs between reconstructed half-maps Example usage ------------- $ cryodrgn_utils fsc volume1.mrc volume2.mrc # Save FSC values to file and produce an FSC plot $ cryodrgn_utils fsc vol1.mrc vol2.mrc -o fsc.txt -p # Also apply a mask before computing FSCs, and also produce a plot of FSC curves. $ cryodrgn_utils fsc vol1.mrc vol2.mrc --mask test-mask.mrc -o fsc.txt -p # Also apply phase randomization at Fourier shells for resolutions < 10 angstroms $ cryodrgn_utils fsc vol1.mrc vol2.mrc --mask test-mask.mrc -o fsc.txt -p fsc-plot.png --corrected 10 # Do cryoSPARC-style phase randomization with a tight mask; create an FSC plot with # curves for no mask, spherical mask, loose mask, tight mask, and corrected tight mask, # with loose and tight masks generated using the (first-given) full volume. $ cryodrgn_utils fsc vol1.mrc vol2.mrc --ref-volume=full.mrc -p fsc-plot.png # Do phase randomization as above using the given mask instead of the default tight # mask, which will also be used to calculate corrected FSCs. $ cryodrgn_utils fsc half_vol_a.mrc half_vol_b.mrc --ref-volume=backproject.mrc \ -p tighter-mask.png --mask=tighter-mask.mrc """ import os import argparse import logging import numpy as np import pandas as pd import torch from typing import Optional, Union from cryodrgn import fft from cryodrgn.source import MRCFileSource from cryodrgn.commands_utils.plot_fsc import create_fsc_plot from cryodrgn.masking import spherical_window_mask, cosine_dilation_mask logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: """The command-line arguments available for use with `cryodrgn_utils fsc`.""" parser.add_argument("volumes", nargs=2, help="the two .mrc volume files to compare") parser.add_argument( "--ref-volume", type=os.path.abspath, help="if given, create a cryoSPARC-style FSC plot instead using this .mrc " "volume as the reference to produce masks", ) parser.add_argument( "--mask", type=os.path.abspath, help="if given, apply the mask in this file before calculating half-map FSCs, " "or use it for the correction step if calculating phase-randomized FSCs", ) parser.add_argument( "--corrected", type=float, help="use cryoSPARC-style high resolution phase randomization beyond this " "resolution (in angstroms) to correct for possible effects of tight masking", ) parser.add_argument( "--plot", "-p", type=os.path.abspath, nargs="?", const=True, default=None, help="also plot the FSC curve; optionally supply a .png file name instead of " "generating one automatically", ) parser.add_argument( "--Apix", type=float, help="Ang/pixels to use when printing the resolutions at thresholds to " "override those found in the volumes, or replace them if missing in volumes", ) parser.add_argument( "--outtxt", "-o", type=os.path.abspath, help=( "if given, a file to save the FSC values, " "with each space-delimited row as ; " "otherwise print these to screen" ), ) def get_fftn_center_dists(box_size: int) -> np.array: """Get distances from the center (and hence the resolution) for FFT co-ordinates.""" x = np.arange(-box_size // 2, box_size // 2) x2, x1, x0 = np.meshgrid(x, x, x, indexing="ij") coords = np.stack((x0, x1, x2), -1) dists = (coords**2).sum(-1) ** 0.5 assert dists[box_size // 2, box_size // 2, box_size // 2] == 0.0 return dists def calculate_fsc( v1: Union[np.ndarray, torch.Tensor], v2: Union[np.ndarray, torch.Tensor] ) -> float: """Calculate the Fourier Shell Correlation between two complex vectors.""" var = (np.vdot(v1, v1) * np.vdot(v2, v2)) ** 0.5 if var: v1xv2 = np.vdot(v1, v2) fsc = np.nan if np.isnan(v1xv2) else float((v1xv2 / var).real) else: fsc = 1.0 return fsc def get_fsc_curve( vol1: torch.Tensor, vol2: torch.Tensor, initial_mask: Optional[torch.Tensor] = None, out_file: Optional[str] = None, ) -> pd.DataFrame: """Calculate the FSCs between two volumes across all available resolutions.""" # Apply the given mask before applying the Fourier transform maskvol1 = vol1 * initial_mask if initial_mask is not None else vol1.clone() maskvol2 = vol2 * initial_mask if initial_mask is not None else vol2.clone() box_size = vol1.shape[0] dists = get_fftn_center_dists(box_size) maskvol1 = fft.fftn_center(maskvol1) maskvol2 = fft.fftn_center(maskvol2) prev_mask = np.zeros((box_size, box_size, box_size), dtype=bool) fsc = [1.0] for i in range(1, box_size // 2): mask = dists < i shell = np.where(mask & np.logical_not(prev_mask)) fsc.append(calculate_fsc(maskvol1[shell], maskvol2[shell])) prev_mask = mask fsc_vals = pd.DataFrame( dict(pixres=np.arange(box_size // 2) / box_size, fsc=fsc), dtype=float ) if out_file is not None: logger.info(f"Saving FSC values to {out_file}") fsc_vals.to_csv(out_file, sep=" ", header=True, index=False) return fsc_vals def get_fsc_thresholds( fsc_vals: pd.DataFrame, apix: float, verbose: bool = True ) -> tuple[float, float]: """Retrieve the max resolutions at which an FSC curve is above 0.5 and 0.143.""" if ((fsc_vals.pixres > 0) & (fsc_vals.fsc >= 0.5)).any(): res_05 = fsc_vals.pixres[fsc_vals.fsc >= 0.5].max() if verbose: logger.info("res @ FSC=0.5: {:.4g} ang".format((1 / res_05) * apix)) else: res_05 = None if verbose: logger.warning("res @ FSC=0.5: N/A") if ((fsc_vals.pixres > 0) & (fsc_vals.fsc >= 0.143)).any(): res_143 = fsc_vals.pixres[fsc_vals.fsc >= 0.143].max() if verbose: logger.info("res @ FSC=0.143: {:.4g} ang".format((1 / res_143) * apix)) else: res_143 = None if verbose: logger.warning("res @ FSC=0.143: N/A") return res_05, res_143 def randomize_phase(cval: complex) -> complex: """Create a new complex value with the same amplitude but scrambled phase.""" amp = (cval.real**2.0 + cval.imag**2.0) ** 0.5 angrand = np.random.random() * 2 * np.pi return complex(amp * np.cos(angrand), amp * np.sin(angrand)) def correct_fsc( fsc_vals: pd.DataFrame, vol1: torch.Tensor, vol2: torch.Tensor, randomization_threshold: float, initial_mask: Optional[torch.Tensor] = None, ) -> pd.DataFrame: """Apply phase-randomization null correction to given FSC volumes past a resolution. This function implements cryoSPARC-style correction to an FSC curve to account for the boost in FSCs that can be attributed to a mask that is too sharp or too tightly fits the volumes and thus introduces an artificial source of correlation. """ box_size = vol1.shape[0] if fsc_vals.shape[0] != (box_size // 2): raise ValueError( f"Given FSC values must have (D // 2) + 1 = {(box_size // 2) + 1} entries, " f"instead have {fsc_vals.shape[0]}!" ) # Randomize phases in the raw half-maps beyond the given threshold dists = get_fftn_center_dists(box_size) fftvol1 = fft.fftn_center(vol1) fftvol2 = fft.fftn_center(vol2) phase_res = int(randomization_threshold * box_size) rand_shell = np.where(dists >= phase_res) fftvol1[rand_shell] = fftvol1[rand_shell].apply_(randomize_phase) fftvol2[rand_shell] = fftvol2[rand_shell].apply_(randomize_phase) fftvol1 = fft.ifftn_center(fftvol1) fftvol2 = fft.ifftn_center(fftvol2) # Apply the given masks then go back into Fourier space maskvol1 = fftvol1 * initial_mask if initial_mask is not None else fftvol1.clone() maskvol2 = fftvol2 * initial_mask if initial_mask is not None else fftvol2.clone() maskvol1 = fft.fftn_center(maskvol1) maskvol2 = fft.fftn_center(maskvol2) # re-calculate the FSCs past the resolution using the phase-randomized volumes prev_mask = np.zeros((box_size, box_size, box_size), dtype=bool) fsc = fsc_vals.fsc.tolist() for i in range(1, box_size // 2): mask = dists < i shell = np.where(mask & np.logical_not(prev_mask)) if i > phase_res: p = calculate_fsc(maskvol1[shell], maskvol2[shell]) # normalize the original FSC value using the phase-randomized value if p == 1.0: fsc[i] = 0.0 elif not np.isnan(p): fsc[i] = np.clip((fsc[i] - p) / (1 - p), 0, 1.0) prev_mask = mask return pd.DataFrame( dict(pixres=np.arange(box_size // 2) / box_size, fsc=fsc), dtype=float ) def calculate_cryosparc_fscs( full_vol: torch.Tensor, half_vol1: torch.Tensor, half_vol2: torch.Tensor, sphere_mask: Optional[Union[np.ndarray, torch.Tensor]] = None, loose_mask: tuple[int, int] = (25, 15), tight_mask: Union[tuple[int, int], np.ndarray] = (6, 6), apix: float = 1.0, out_file: Optional[str] = None, plot_file: Optional[str] = None, ) -> pd.DataFrame: """Calculating cryoSPARC-style FSC curves with phase randomization correction.""" if sphere_mask is None: sphere_mask = spherical_window_mask(D=full_vol.shape[0]) # Create the masks we will use masks = { "No Mask": None, "Spherical": sphere_mask, "Loose": cosine_dilation_mask( full_vol, dilation=loose_mask[0], edge_dist=loose_mask[1], apix=apix ), } if isinstance(tight_mask, tuple): masks["Tight"] = cosine_dilation_mask( full_vol, dilation=tight_mask[0], edge_dist=tight_mask[1], apix=apix ) elif isinstance(tight_mask, (np.ndarray, torch.Tensor)): masks["Tight"] = tight_mask else: raise TypeError( f"`tight_mask` must be an array or a tuple giving dilation and cosine edge " f"size in pixels, instead given {type(tight_mask).__name__}!" ) # get the FSC curves for each mask, and then get the resolution thresholds at which # the FSC curves pass 0.5 and 0.143 fsc_vals = { mask_lbl: get_fsc_curve(half_vol1, half_vol2, initial_mask=mask) for mask_lbl, mask in masks.items() } fsc_thresh = { mask_lbl: get_fsc_thresholds(fsc_df, apix, verbose=False)[1] for mask_lbl, fsc_df in fsc_vals.items() } # Use the cryoSPARC method to get a corrected FSC curve by subtracting null # background FSC values calculated using randomized phases if fsc_thresh["Tight"] is not None: if fsc_thresh["Tight"] == fsc_vals["Tight"].pixres.values[-1]: rand_thresh = 0.5 * fsc_thresh["No Mask"] else: rand_thresh = 0.75 * fsc_thresh["Tight"] fsc_vals["Corrected"] = correct_fsc( fsc_vals["Tight"], half_vol1, half_vol2, randomization_threshold=rand_thresh, initial_mask=masks["Tight"], ) fsc_thresh["Corrected"] = get_fsc_thresholds( fsc_vals["Corrected"], apix, verbose=False )[1] else: fsc_vals["Corrected"] = fsc_vals["Tight"] fsc_thresh["Corrected"] = fsc_thresh["Tight"] # Report corrected FSCs by printing FSC=0.5 and FSC=0.143 threshold values to screen get_fsc_thresholds(fsc_vals["Corrected"], apix) if plot_file is not None: fsc_angs = { mask_lbl: ((1 / fsc_val) * apix) if fsc_val is not None else None for mask_lbl, fsc_val in fsc_thresh.items() } fsc_plot_vals = { f"{mask_lbl} ({fsc_angs[mask_lbl]:.2f}Å)": fsc_df for mask_lbl, fsc_df in fsc_vals.items() if fsc_angs[mask_lbl] is not None } create_fsc_plot(fsc_vals=fsc_plot_vals, outfile=plot_file, apix=apix) pixres_index = {tuple(vals.pixres.values) for vals in fsc_vals.values()} assert len(pixres_index) == 1 pixres_index = tuple(pixres_index)[0] fsc_vals = pd.DataFrame( {k: vals.fsc.values for k, vals in fsc_vals.items()}, index=list(pixres_index) ) fsc_vals.index.name = "pixres" if out_file is not None: fsc_vals.reset_index(inplace=True, drop=False) logger.info(f"Saving FSC values to {out_file}") fsc_vals.columns = fsc_vals.columns.str.replace(" ", "") fsc_vals.round(6).to_csv(out_file, sep=" ", header=True, index=False) return fsc_vals def main(args: argparse.Namespace) -> None: """Calculate FSC curves based on command-line arguments (see `add_args()` above).""" volumes = [MRCFileSource(vol_file) for vol_file in args.volumes] mask = MRCFileSource(args.mask).images() if args.mask is not None else None if args.Apix: apix = args.Apix else: vol_apixs = {vol.apix for vol in volumes if vol.apix is not None} if len(vol_apixs) == 0: apix = 1.0 elif len(vol_apixs) == 1: apix = tuple(vol_apixs)[0] else: raise ValueError( f"These volumes have different A/px values: {vol_apixs}" f"\nUse `--Apix` to supply your own A/px value to override this!" ) if args.plot: if isinstance(args.plot, bool): if args.outtxt: plot_file = "".join([os.path.splitext(args.outtxt)[0], ".png"]) else: plot_file = "fsc-plot.png" else: plot_file = str(args.plot) else: plot_file = None logger.info( f"Calculating FSCs between `{args.volumes[0]}` and `{args.volumes[1]}`..." ) if args.ref_volume is None: fsc_vals = get_fsc_curve( volumes[0].images(), volumes[1].images(), mask, out_file=args.outtxt, ) _ = get_fsc_thresholds(fsc_vals, apix) if args.corrected is not None: if args.corrected >= 1: args.corrected = (args.corrected / apix) ** -1 fsc_vals = correct_fsc( fsc_vals, volumes[0].images(), volumes[1].images(), args.corrected, mask ) if args.plot: create_fsc_plot(fsc_vals=fsc_vals, outfile=plot_file, apix=apix) else: logger.info( f"Using `{args.ref_volume}` as the reference volume for creating masks..." ) if args.corrected is not None: raise ValueError( "Cannot provide your own phase randomization threshold as this will " "be computed for you when using a `--ref-volume`!" ) ref_volume = MRCFileSource(args.ref_volume) if mask is None: mask = (6, 6) fsc_vals = calculate_cryosparc_fscs( ref_volume.images(), volumes[0].images(), volumes[1].images(), tight_mask=mask, apix=apix, out_file=args.outtxt, plot_file=plot_file, ) # If we didn't save the FSC values to file, print them to screen instead if not args.outtxt: show_indx = "pixres" not in fsc_vals.columns if show_indx: fsc_vals.index = np.round(fsc_vals.index, 3) fsc_str = fsc_vals.round(4).to_csv(sep="\t", index=show_indx, header=True) logger.info(f"\n{fsc_str}") ================================================ FILE: cryodrgn/commands_utils/gen_mask.py ================================================ """Creating masking filters for 3D volumes using threshold dilation with a cosine edge. Example usage ------------- $ cryodrgn_utils gen_mask volume16.mrc mask16.mrc $ cryodrgn_utils gen_mask volume16.mrc mask16.mrc -p slices.png $ cryodrgn_utils gen_mask volume16.mrc mask16.mrc --dist 15 """ import os import argparse import logging import numpy as np import torch from cryodrgn.masking import cosine_dilation_mask from cryodrgn.mrcfile import write_mrc, parse_mrc from cryodrgn.commands.analyze_landscape import view_slices logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument( "input", type=os.path.abspath, help="Input .mrc file for volume to be masked" ) parser.add_argument( "output", type=os.path.abspath, help="Output .mrc file for generated mask" ) parser.add_argument( "--threshold", type=float, help="Density value to use as the initial threshold for masking " "(default: half of max density value)", ) parser.add_argument( "--dilate", type=int, default=25, help="Dilate initial mask by this amount (default: %(default)s angstroms)", ) parser.add_argument( "--dist", type=int, default=15, help="Width of cosine edge (default: %(default)s angstroms)", ) parser.add_argument( "--Apix", type=float, help="Use this A/px value instead of inferring from the input header", ) parser.add_argument( "--png-output", "-p", type=os.path.abspath, help="Output .png file for slice plots", ) def main(args: argparse.Namespace) -> None: vol, header = parse_mrc(args.input) vol = torch.Tensor(vol) apix = args.Apix or header.apix mask = cosine_dilation_mask( vol, threshold=args.threshold, dilation=args.dilate, edge_dist=args.dist, apix=apix, ) header.apix = apix write_mrc(args.output, mask.astype(np.float32), header=header) if args.png_output: view_slices(mask, out_png=args.png_output) ================================================ FILE: cryodrgn/commands_utils/invert_contrast.py ================================================ """Invert the contrast of an .mrc file Example usage ------------- # Writes to vol_000_inverted.mrc $ cryodrgn_utils invert_contrast vol_000.mrc # Manually specify an output file $ cryodrgn_utils invert_contrast vol_000.mrc -o outputs/vol-inv.mrc """ import os import argparse import logging from cryodrgn.mrcfile import parse_mrc, write_mrc logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("input", help="Input volume (.mrc)") parser.add_argument( "--outmrc", "-o", type=os.path.abspath, help="Output volume (.mrc)" ) def main(args: argparse.Namespace) -> None: if not args.input.endswith(".mrc"): raise ValueError(f"Input volume {args.input} is not a .mrc file!") outmrc = args.outmrc or args.input.replace(".mrc", "_inverted.mrc") if os.path.dirname(outmrc): os.makedirs(os.path.dirname(outmrc), exist_ok=True) if not outmrc.endswith(".mrc"): raise ValueError(f"Output volume {outmrc} is not a .mrc file!") vol, header = parse_mrc(args.input) write_mrc(outmrc, -vol, header=header) logger.info(f"Wrote {outmrc}") ================================================ FILE: cryodrgn/commands_utils/make_movies.py ================================================ """Make MP4 movies of .mrc volumes produced by cryodrgn analyze* commands. You must install ChimeraX under the alias `chimerax` before running this command, see: https://www.cgl.ucsf.edu/chimerax/download.html Example usage ------------- # Latent k-means and PCA movies $ 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" # Volume PCA movies $ 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" """ import argparse import os from datetime import datetime as dt import logging import subprocess from pathlib import Path logger = logging.getLogger(__name__) def generate_movie_prologue(width: int, height: int) -> list[str]: return [ "set bgColor white", "graphics silhouettes true", f"windowsize {width} {height}", ] def generate_movie_epilogue( cam_matrix, iso_threshold, num_vols, directory, name, all_cornfl, framerate ): epilogue = list() if all_cornfl: epilogue = ["vol all color cornfl"] epilogue += [f"view matrix camera {cam_matrix}"] if iso_threshold: epilogue += [f"vol all level {iso_threshold}"] epilogue += [ "surface dust all size 10", "lighting soft", "mov record", "mseries all pause 1 step 1", f"wait {num_vols}", f"mov encode {directory}/{name}.mp4 framerate {framerate}", "exit", ] return epilogue def add_args(parser: argparse.ArgumentParser) -> None: """The command-line arguments for use with `cryodrgn_utils make_movies`.""" parser.add_argument( "workdir", type=os.path.abspath, help="Directory with cryoDRGN results" ) parser.add_argument( "epoch", type=str, help="Epoch number N to analyze " "(1-based indexing, corresponding to z.N.pkl, weights.N.pkl)", ) parser.add_argument( "type", type=str, help="Analysis type to generate movies for ('latent' or 'volume')", ) parser.add_argument( "--camera", required=True, type=str, help="Camera matrix string for the movies", ) parser.add_argument( "--iso", type=str, help="Isosurface threshold for the movies (default: ChimeraX default level)", ) parser.add_argument( "--frame", type=int, help="Frame rate (fps) for the movies (default: 3)", ) parser.add_argument( "--name", type=str, help="Video name (default: 'movie')", ) parser.add_argument( "--width", type=int, help="Video width in pixels (default: 600)", ) parser.add_argument( "--height", type=int, help="Video height in pixels (default: 800)", ) parser.add_argument( "--analysis-dir", type=os.path.abspath, help="Latent space analysis directory (default: [workdir]/analyze.[epoch])", ) parser.add_argument( "--landscape-dir", type=os.path.abspath, help="Landscape analysis directory (default: [workdir]/landscape.[epoch])", ) def check_chimerax_installation() -> bool: """Checks if ChimeraX is installed.""" command = "chimerax" try: subprocess.run( [command, "--version"], check=True, stdout=subprocess.PIPE, stderr=subprocess.PIPE, ) logger.info(f"{command} is installed.") return True except FileNotFoundError: logger.info(f"{command} is not installed, aborting.") return False except subprocess.CalledProcessError: logger.info( f"{command} is installed, but there was an issue executing it. Aborting." ) return False def find_subdirs(directory: str, keyword: str) -> list[Path]: directory_path = Path(directory) subdirs = [ p for p in directory_path.iterdir() if p.is_dir() and p.name.startswith(keyword) ] values = [p.name.split(keyword)[-1] for p in subdirs] logger.info(f"{len(subdirs)} {keyword} directories were found: {', '.join(values)}") return subdirs def get_vols(directory: Path, postfix_regex: str = "") -> list[str]: """Postfix regex string enables us to find the state_m_mean.mrc volumes""" vol_files = sorted(directory.glob(f"*{postfix_regex}.mrc")) logger.info(f"{len(vol_files)} {postfix_regex} volumes were found in {directory}") return [f"open {vol_file}" for vol_file in vol_files] def record_movie( dir_list: list[Path], iso: str, cam_matrix: str, name: str, prologue: list[str], frame_rate: int, all_cornfl: bool = False, vol_postfix_regex: str = "", ): """Movie recording subroutine""" for directory in dir_list: vols = get_vols(directory, vol_postfix_regex) epilogue = generate_movie_epilogue( cam_matrix, iso, len(vols), directory, name, all_cornfl, frame_rate ) movie_commands = prologue + vols + epilogue movie_script = "\n".join(movie_commands) script_path = f"{directory}/temp.cxc" with open(script_path, "w") as file: file.write(movie_script) logger.info("Running chimerax subprocess for movie making.") subprocess.run( ["chimerax", "--offscreen", script_path], check=True, stdout=subprocess.PIPE, stderr=subprocess.PIPE, ) logger.info(f"Movie saved in {directory}/{name}.mp4") os.remove(script_path) def latent_movies( analysis_dir: str, iso: str, cam_matrix: str, name: str, width: int, height: int, frame_rate: int, ): """Record the movies for latent space analysis""" prologue = generate_movie_prologue(width, height) # 1) kmeans movies kmeans_dirs = find_subdirs(analysis_dir, "kmeans") record_movie(kmeans_dirs, iso, cam_matrix, name, prologue, frame_rate, False) # 2) pc movies pc_dirs = find_subdirs(analysis_dir, "pc") record_movie(pc_dirs, iso, cam_matrix, name, prologue, frame_rate, True) def landscape_movies( landscape_dir: str, iso: str, cam_matrix: str, name: str, width: int, height: int, frame_rate: int, ): """Record the movies for volume space landscape analysis""" prologue = generate_movie_prologue(width, height) # 1) clustering movies clustering_dirs = find_subdirs(f"{landscape_dir}", "clustering") record_movie( clustering_dirs, iso, cam_matrix, name, prologue, frame_rate, False, vol_postfix_regex="mean", ) # 2) pc movies vol_pc_dirs = find_subdirs(f"{landscape_dir}/vol_pcs", "pc") record_movie(vol_pc_dirs, iso, cam_matrix, name, prologue, frame_rate, True) def main(args: argparse.Namespace) -> None: t1 = dt.now() logger.info(args) # parsing args E = args.epoch workdir = args.workdir analysis_type = args.type cam_matrix = args.camera iso = args.iso width = 600 if args.width is None else args.width name = "movie" if args.name is None else args.name height = 800 if args.height is None else args.height frame_rate = 3 if args.frame is None else args.frame # checking chimerax if not check_chimerax_installation(): return if analysis_type != "latent" and analysis_type != "volume": logger.info("Analysis type unrecognized, aborting.") return analysis_dir = ( f"{workdir}/analyze.{E}" if args.analysis_dir is None else args.analysis_dir ) landscape_dir = ( f"{workdir}/landscape.{E}" if args.landscape_dir is None else args.landscape_dir ) if analysis_type == "latent": logger.info(f"Working in {analysis_dir}") latent_movies(analysis_dir, iso, cam_matrix, name, width, height, frame_rate) else: logger.info(f"Working in {landscape_dir}") landscape_movies( landscape_dir, iso, cam_matrix, name, width, height, frame_rate ) td = dt.now() - t1 logger.info(f"Finished in {td}") ================================================ FILE: cryodrgn/commands_utils/parse_relion.py ================================================ """Parse .star files generated by RELION v5 into 2D particle coordinates. Example usage ------------- cryodrgn_utils parse_relion -t tomograms.star -p particles.star --tilt-dim 5760 4092 """ import argparse import numpy as np import pandas as pd import starfile from scipy.spatial.transform import Rotation as R from ast import literal_eval def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument( "-t", "--tomograms", required=True, help="Path to tomograms.star file." ) parser.add_argument( "-p", "--particles", required=True, help="Path to main particles.star file." ) parser.add_argument( "--tilt-dim", nargs=2, type=int, required=True, help="Tilt image dimensions in pixels, e.g. --tilt-dim 5760 4092", ) parser.add_argument( "-o", "--output", default="particles_2d.star", help="Output name for expanded 2D star file (default: %(default)s)", ) class Tomogram: """One tilt-series' geometry & defocus data. Precomputes a 4x4 transform (rotation + translation) that maps tomogram coordinates to each 2D tilt image. """ def __init__( self, tilt_image_dims, pixel_size, defocus_u_array, defocus_v_array, defocus_angle_array, x_tilts, y_tilts, z_rots, x_shifts, y_shifts, hand, ): self.tilt_image_dims = tilt_image_dims self.pixel_size = pixel_size self.defocus_u_array = defocus_u_array self.defocus_v_array = defocus_v_array self.defocus_angle_array = defocus_angle_array self.x_tilts, self.y_tilts = x_tilts, y_tilts self.z_rots = z_rots self.x_shifts, self.y_shifts = x_shifts, y_shifts self.hand = hand self.n_tilts = len(self.x_tilts) self.projection_matrices = {} self._build_projection_matrices() def _translation_matrix(self, shift_3d): mat = np.eye(4) mat[:3, 3] = shift_3d return mat def _rotation_matrix(self, axis: list[float], angle_deg: float) -> np.ndarray: """Build a 4x4 rotation about 'axis' by 'angle_deg' degrees.""" rot = R.from_rotvec(np.deg2rad(angle_deg) * np.array(axis)) mat = np.eye(4) mat[:3, :3] = rot.as_matrix() return mat def _build_projection_matrices(self): specimen_center = np.array([0, 0, 0]) for i in range(self.n_tilts): s0 = self._translation_matrix(-specimen_center) r0 = self._rotation_matrix([1, 0, 0], self.x_tilts[i]) r1 = self._rotation_matrix([0, 1, 0], self.y_tilts[i]) r2 = self._rotation_matrix([0, 0, 1], self.z_rots[i]) shift_in_pix = np.array( [ self.x_shifts[i] / self.pixel_size, self.y_shifts[i] / self.pixel_size, 0.0, ] ) s1 = self._translation_matrix(shift_in_pix) tilt_img_center = np.array( [self.tilt_image_dims[0] / 2.0, self.tilt_image_dims[1] / 2.0, 0.0] ) s2 = self._translation_matrix(tilt_img_center) # M = s2 @ s1 @ r2 @ r1 @ r0 @ s0 Rzyx = ( R.from_matrix(r2[:3, :3]) * R.from_matrix(r1[:3, :3]) * R.from_matrix(r0[:3, :3]) ) R_inv = np.eye(4) R_inv[:3, :3] = Rzyx.inv().as_matrix() M = s2 @ s1 @ R_inv @ s0 # if self.hand == -1: # flip_z_4x4 = np.eye(4, dtype=np.float32) # flip_z_4x4[2, 2] = -1 # M = flip_z_4x4 @ M self.projection_matrices[i] = M def project_point(self, point_3d, i_tilt): """Project a 3D coordinate in tomogram voxels to 2D tilt coordinates. Args: point_3d: 3D coordinate in tomogram voxels i_tilt: index of 4x4 projection matrix to use to transform the 3D point """ pt_pix = point_3d / self.pixel_size pt_homog = np.append(pt_pix, 1.0) M = self.projection_matrices[i_tilt] return (M @ pt_homog)[:2] def calculate_local_defocus_uv(self, i_tilt, point_3d): Rx = R.from_euler("x", self.x_tilts[i_tilt], degrees=True) Ry = R.from_euler("y", self.y_tilts[i_tilt], degrees=True) Rz = R.from_euler("z", self.z_rots[i_tilt], degrees=True) Rzyx = (Rz * Ry * Rx).as_matrix() proj_mat = np.eye(4) proj_mat[:3, :3] = Rzyx proj_mat[0, 3] = self.x_shifts[i_tilt] proj_mat[1, 3] = self.y_shifts[i_tilt] coords_ang = point_3d proj_pos = proj_mat @ np.append(coords_ang, 1.0) proj_centre = proj_mat @ np.array([0.0, 0.0, 0.0, 1.0]) depth_offset = (proj_pos[2] - proj_centre[2]) * self.hand loc_u = self.defocus_u_array[i_tilt] + depth_offset loc_v = self.defocus_v_array[i_tilt] + depth_offset loc_angle = self.defocus_angle_array[i_tilt] return loc_u, loc_v, loc_angle def expand_particle_to_2drows( self, point_3d, original_image_name, tilt_series_df, group_name, base_orientation_zyz=None, ): coords_2d = [] defocusU_list = [] defocusV_list = [] defocusAngle_list = [] final_zyz_list = [] for i in range(self.n_tilts): coords_2d.append(self.project_point(point_3d, i)) lu, lv, la = self.calculate_local_defocus_uv(i, point_3d) defocusU_list.append(lu) defocusV_list.append(lv) defocusAngle_list.append(la) if base_orientation_zyz is not None: tilt_rot_3x3 = self.projection_matrices[i][:3, :3] R_final = R.from_matrix(base_orientation_zyz.as_matrix() @ tilt_rot_3x3) a, b, c = R_final.as_euler("ZYZ", degrees=True) final_zyz_list.append([a, b, c]) coords_2d = np.array(coords_2d) final_zyz_list = np.array(final_zyz_list) # CTF scale factor from tilt_series_df or estimate from tilt angles if "rlnCtfScalefactor" in tilt_series_df.columns: ctf_scale = tilt_series_df["rlnCtfScalefactor"].to_numpy() else: ctf_scale = np.cos(np.deg2rad(tilt_series_df["rlnTomoYTilt"].to_numpy())) # Make 2D dataframe n_tilts = self.n_tilts image_names_2d = [f"{i+1:06d}@{original_image_name}" for i in range(n_tilts)] df_2d = pd.DataFrame( { "rlnMagnification": 10000.0, # placeholder "rlnDefocusU": defocusU_list, "rlnDefocusV": defocusV_list, "rlnDefocusAngle": defocusAngle_list, "rlnImageName": image_names_2d, "rlnMicrographName": tilt_series_df["rlnMicrographName"].values, "rlnCoordinateX": coords_2d[:, 0], "rlnCoordinateY": coords_2d[:, 1], "rlnCtfBfactor": 0.0, # placeholder - possibly remove "rlnCtfScalefactor": ctf_scale, "rlnGroupName": group_name, "rlnTiltName": tilt_series_df["rlnMicrographName"].values, "rlnTomoYTilt": tilt_series_df["rlnTomoYTilt"].values, "rlnMicrographPreExposure": tilt_series_df[ "rlnMicrographPreExposure" ].values, } ) if base_orientation_zyz is not None and len(final_zyz_list) > 0: df_2d["rlnAngleRot"] = final_zyz_list[:, 0] df_2d["rlnAngleTilt"] = final_zyz_list[:, 1] df_2d["rlnAnglePsi"] = final_zyz_list[:, 2] else: df_2d["rlnAngleRot"] = 0.0 df_2d["rlnAngleTilt"] = 0.0 df_2d["rlnAnglePsi"] = 0.0 df_2d = df_2d.sort_values( "rlnMicrographPreExposure", ascending=True ).reset_index(drop=True) return df_2d def main(args: argparse.Namespace) -> None: """Running the command `cryodrgn_utils parse_relion` (see `add_args` above).""" # Load .star files tomo_star = starfile.read(args.tomograms, always_dict=True) particles_star = starfile.read(args.particles, always_dict=True) tomo_df = tomo_star["global"] particles_df = particles_star["particles"] optics_df = particles_star["optics"] tilt_series_cache = {} all_2d_rows = [] tilt_image_dims = args.tilt_dim voltage = optics_df["rlnVoltage"].values[0] angpix = optics_df["rlnImagePixelSize"].values[0] cs = optics_df["rlnSphericalAberration"].values[0] w = optics_df["rlnAmplitudeContrast"].values[0] ps = 0 for idx, row in particles_df.iterrows(): tomo_name = row["rlnTomoName"] tomo_row = tomo_df[tomo_df["rlnTomoName"] == tomo_name].iloc[0] tilt_series_starfile = tomo_row["rlnTomoTiltSeriesStarFile"] if tomo_name not in tilt_series_cache: print(f"Loading tilt-series star for {tomo_name}: {tilt_series_starfile}") ts_star_dict = starfile.read(tilt_series_starfile, always_dict=True) first_key = list(ts_star_dict.keys())[0] ts_df = ts_star_dict[first_key] tilt_series_cache[tomo_name] = ts_df else: ts_df = tilt_series_cache[tomo_name] frames_list = row["rlnTomoVisibleFrames"] visible_indices = [ i for i, val in enumerate(literal_eval(frames_list), start=1) if val == 1 ] sub_ts_df = ts_df.iloc[[i - 1 for i in visible_indices]].copy() handedness = tomo_row.get("rlnTomoHand", 1) set_hand = -1 if handedness == -1 else 1 x_tilts = sub_ts_df["rlnTomoXTilt"].to_numpy() y_tilts = sub_ts_df["rlnTomoYTilt"].to_numpy() z_rots = sub_ts_df["rlnTomoZRot"].to_numpy() x_shifts = sub_ts_df["rlnTomoXShiftAngst"].to_numpy() y_shifts = sub_ts_df["rlnTomoYShiftAngst"].to_numpy() defocusU_array = sub_ts_df["rlnDefocusU"].to_numpy() defocusV_array = sub_ts_df["rlnDefocusV"].to_numpy() defocusAngle_array = sub_ts_df["rlnDefocusAngle"].to_numpy() pixel_size_angstrom = tomo_row["rlnTomoTiltSeriesPixelSize"] tomogram = Tomogram( tilt_image_dims, pixel_size_angstrom, defocusU_array, defocusV_array, defocusAngle_array, x_tilts, y_tilts, z_rots, x_shifts, y_shifts, hand=set_hand, ) # Particle orientation rot_particle = row.get("rlnAngleRot", 0.0) tilt_particle = row.get("rlnAngleTilt", 0.0) psi_particle = row.get("rlnAnglePsi", 0.0) R_particle = R.from_euler( "ZYZ", [rot_particle, tilt_particle, psi_particle], degrees=True ) # Box orientation rot_subtomo = row.get("rlnTomoSubtomogramRot", 0.0) tilt_subtomo = row.get("rlnTomoSubtomogramTilt", 0.0) psi_subtomo = row.get("rlnTomoSubtomogramPsi", 0.0) R_subtomo = R.from_euler( "ZYZ", [rot_subtomo, tilt_subtomo, psi_subtomo], degrees=True ) # Combined orientation from local->tomogram R_base = R_particle * R_subtomo x_ang = row["rlnCenteredCoordinateXAngst"] y_ang = row["rlnCenteredCoordinateYAngst"] z_ang = row["rlnCenteredCoordinateZAngst"] ox = ( row["rlnOriginXAngst"] if "rlnOriginXAngst" in particles_df.columns else 0.0 ) oy = ( row["rlnOriginYAngst"] if "rlnOriginYAngst" in particles_df.columns else 0.0 ) oz = ( row["rlnOriginZAngst"] if "rlnOriginZAngst" in particles_df.columns else 0.0 ) point_3d_ang = np.array([x_ang - ox, y_ang - oy, z_ang - oz], dtype=float) point_3d_rotated = point_3d_ang # Expand into 2D rows df_2d = tomogram.expand_particle_to_2drows( point_3d=point_3d_rotated, original_image_name=row["rlnImageName"], tilt_series_df=sub_ts_df, group_name=row["rlnTomoParticleName"], base_orientation_zyz=R_base, ) # Add extra columns df_2d["rlnOriginalParticle"] = idx + 1 df_2d["rlnDetectorPixelSize"] = angpix df_2d["rlnVoltage"] = voltage df_2d["rlnSphericalAberration"] = cs df_2d["rlnAmplitudeContrast"] = w df_2d["rlnPhaseShift"] = ps df_2d["rlnOriginX"] = 0 df_2d["rlnOriginY"] = 0 if "rlnRandomSubset" in row: df_2d["rlnRandomSubset"] = row["rlnRandomSubset"] all_2d_rows.append(df_2d) final_2d_df = pd.concat(all_2d_rows, ignore_index=True) print(f"Total 2D rows in output: {len(final_2d_df)}") out_star_dict = {"": final_2d_df} starfile.write(out_star_dict, args.output, overwrite=True) print(f"Wrote {args.output}") ================================================ FILE: cryodrgn/commands_utils/phase_flip.py ================================================ """Phase flip images by CTF sign""" import argparse import os import logging import numpy as np import torch from cryodrgn import ctf, fft from cryodrgn.source import ImageSource, write_mrc from cryodrgn.utils import meshgrid_2d logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("mrcs", help="Input particles (.mrcs, .txt, .star, or .cs)") parser.add_argument("ctf_params", help="Input CTF parameters (.pkl)") parser.add_argument( "--datadir", help="Optionally overwrite path to starfile .mrcs if loading from a starfile", ) parser.add_argument("-o", type=os.path.abspath, help="Output .mrcs") return parser def main(args: argparse.Namespace) -> None: src = ImageSource.from_file(args.mrcs, lazy=True, datadir=args.datadir) D = src.D ctf_params = ctf.load_ctf_for_training(D, args.ctf_params) ctf_params = torch.Tensor(ctf_params) if len(src) != len(ctf_params): raise ValueError( f"Found {len(src)} images in {args.mrcs} but " f"{args.ctf_params} contains {len(ctf_params)} CTF parameter entries!" ) fx2, fy2 = meshgrid_2d(-0.5, 0.5, D, endpoint=False) freqs = torch.stack((fx2.ravel(), fy2.ravel()), dim=1) def compute_ctf(freqs, ctf_params): dfu = ctf_params[:, [0]] dfv = ctf_params[:, [1]] dfang = ctf_params[:, [2]] volt = ctf_params[:, [3]] cs = ctf_params[:, [4]] w = ctf_params[:, [5]] phase_shift = ctf_params[:, [6]] bfactor = None if ctf_params.shape[1] >= 8: bfactor = ctf_params[:, [7]] return ctf.compute_ctf( freqs, dfu, dfv, dfang, volt, cs, w, phase_shift, bfactor ) def transform_fn(img, indices): _freqs = freqs.expand(len(indices), -1, -1) _ctf_params = ctf_params[..., np.newaxis, np.newaxis] c = compute_ctf(_freqs / _ctf_params[indices, 0], ctf_params[indices, 1:]) c = c.reshape((-1, D, D)) ff = fft.fft2_center(img) ff *= torch.sign(c) img2 = fft.ifftn_center(ff) return img2.cpu().numpy().astype(np.float32) logger.info(f"Writing {args.o}") write_mrc(args.o, src.images(), transform_fn=transform_fn) ================================================ FILE: cryodrgn/commands_utils/plot_classes.py ================================================ """Create plots of cryoDRGN model results arranged by given particle class labels. Class labels are expected to be saved as a pickled .pkl file containing a single one-dimensional `np.array` object containing categorical data (e.g. string labels or integers) with length equal to the number of particles in the input dataset. You can also use a 1D array of indices in {0 ... nparticles - 1) in which case two classes will be plotted defined by particle membership in this subset index. For example, to create labels representing three classes chosen at random for a dataset of 10k particles: > cryodrgn.utils.save_pkl(np.random.choice(3, 10000), "random_labels.pkl") Colour palettes can be specified using known seaborn palette names: seaborn.pydata.org/tutorial/color_palettes.html Or alternatively a .pkl file storing a palette dictionary: > cryodrgn.utils.save_pkl( > {"Class_A": "blue", "Class_B": "red", "Class_C": "#000FFF"}, > "my_palette.pkl" > ) This command will create a new folder [traindir]/analyze.[epoch] in the given training directory for saving output plots, unless `cryodrgn analyze` has done so already. Example usages -------------- $ cryodrgn_utils plot_classes my_work_dir/003_train-vae 50 --labels new_classes.pkl # Use your own color palette saved to a file $ cryodrgn_utils plot_classes my_work_dir/003_train-vae 50 --labels new_classes.pkl \ --palette my_colours.pkl # Use a colour palette from the seaborn plotting package $ cryodrgn_utils plot_classes my_work_dir/003_train-vae 50 --labels new_classes.pkl \ --palette rocket # Save plots to .svg files instead of .pngs, which will preserve resolution with scaling $ cryodrgn_utils plot_classes 005_train-vae 39 --labels new_classes.pkl --svg """ import os import argparse from itertools import combinations as combns import numpy as np import pandas as pd import matplotlib.pyplot as plt import seaborn as sns import logging from cryodrgn import analysis, config, utils logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: """The command-line arguments added for use with `cryodrgn_utils plot_classes`.""" parser.add_argument( "traindir", type=os.path.abspath, help="Directory with cryoDRGN results" ) parser.add_argument( "epoch", type=int, help="Epoch number N to analyze (1-based indexing, " "corresponding to z.N.pkl, weights.N.pkl)", ) parser.add_argument( "--labels", required=True, type=os.path.abspath, help="Class labels for use in plotting (.pkl); a pickled numpy array ", ) parser.add_argument( "--plot-types", nargs="+", choices=["kde", "scatter"], default=["scatter"], help="Types of plots to generate (default: scatterplot)", ) parser.add_argument( "--palette", help="Path to class colours for use in plotting, " "or the name of a seaborn color palette", ) parser.add_argument( "-o", "--outdir", help="Output directory for output plots (default: [traindir]/analyze.[epoch])", ) parser.add_argument( "--skip-umap", action="store_true", help="Skip running computationally-intensive UMAP step if not already run", ) parser.add_argument( "--svg", action="store_true", help="Save figures as rasterized .svg image files as opposed to .png", ) def main(args: argparse.Namespace) -> None: """Plot reconstruction outputs by given class labels (see `add_args()` above).""" if args.epoch == -1: z_file = os.path.join(args.traindir, "z.pkl") else: z_file = os.path.join(args.traindir, f"z.{args.epoch}.pkl") if args.outdir is not None: outdir = str(args.outdir) elif args.epoch == -1: outdir = os.path.join(args.traindir, "analyze") else: outdir = os.path.join(args.traindir, f"analyze.{args.epoch}") if os.path.exists(os.path.join(args.traindir, "config.yaml")): cfg_file = os.path.join(args.traindir, "config.yaml") elif os.path.exists(os.path.join(args.traindir, "config.pkl")): cfg_file = os.path.join(args.traindir, "config.pkl") else: raise ValueError( f"Given directory `{args.traindir}` does not appear to be a cryoDRGN " "output folder as it does not contain a `config.yaml` or `config.pkl` file!" ) cfgs = config.load(cfg_file) if not os.path.exists(z_file): if cfgs["cmd"][1] not in {"train_vae", "abinit_het"}: logger.warning( f"Given cryoDRGN output folder `{args.traindir}` is associated with a " f"homogeneous reconstruction experiment (`cryodrgn {cfgs['cmd'][1]}`), " "for which no class-based plots are currently available!" ) exit(0) else: raise ValueError(f"Cannot find saved latent space embeddings `{z_file}`!") logger.info(f"Saving results to {outdir}") if not os.path.exists(outdir): os.mkdir(outdir) z_mat = utils.load_pkl(z_file) classes = utils.load_pkl(args.labels) if classes.ndim != 1: raise ValueError("Class labels must be a 1D array!") n_imgs = z_mat.shape[0] if n_imgs < classes.shape[0]: raise ValueError( f"Given class labels have more entries ({classes.shape[0]}) than there " f"were images in the reconstruction experiment ({n_imgs})!" ) elif n_imgs > classes.shape[0]: if not all( isinstance(i, (int, np.integer)) and 0 <= i < n_imgs for i in classes ): raise ValueError( f"Given class labels have fewer entries ({classes.shape[0]}) than " f"there were images in the reconstruction experiment " f"({n_imgs}), so they are being interpreted as indices " f"defining a subet of the images, but not all of its entries are " f"in the range [0, ..., {n_imgs - 1}]!" ) inds = set(classes) classes = np.array([int(i) in inds for i in range(n_imgs)]) nclasses = 2 else: nclasses = len(set(classes)) if args.palette: if os.path.exists(args.palette): palette = utils.load_pkl(args.palette) else: try: palette = sns.color_palette(args.palette, nclasses) except ValueError as e: raise ValueError( f"Palette {args.palette} is not available in seaborn\n\t({e})!" ) else: palette = sns.color_palette("Set1", nclasses) def save_figure(out_lbl: str) -> None: """Utility for saving the current figure according to the given format.""" plt.tight_layout() if args.svg: plt.savefig(os.path.join(outdir, f"{out_lbl}.svg"), format="svg") else: plt.savefig(os.path.join(outdir, f"{out_lbl}.png"), format="png") plt.close() z_dim = z_mat.shape[1] if z_dim > 2: logger.info("Performing principal component analysis...") pc, pca = analysis.run_pca(z_mat) umap_fl = os.path.join(outdir, "umap.pkl") if not args.skip_umap or os.path.exists(umap_fl): if not os.path.exists(umap_fl): logger.info("Running UMAP...") umap_emb = analysis.run_umap(z_mat) utils.save_pkl(umap_emb, umap_fl) else: logger.info(f"Loading existing UMAP embeddings from {umap_fl}...") umap_emb = utils.load_pkl(umap_fl) umap_df = pd.DataFrame(umap_emb, columns=["UMAP1", "UMAP2"]) umap_df["Class"] = classes logger.info("Plotting UMAP clustering densities...") if "kde" in args.plot_types: g = sns.jointplot( data=umap_df, x="UMAP1", y="UMAP2", kind="kde", hue="Class", palette=palette, height=10, ) g.ax_joint.set_xlabel("UMAP1", size=23, weight="semibold") g.ax_joint.set_ylabel("UMAP2", size=23, weight="semibold") save_figure("umap_kde_classes") if "scatter" in args.plot_types: ax = sns.scatterplot( data=umap_df, x="UMAP1", y="UMAP2", hue="Class", palette=palette, s=1, alpha=0.07, ) ax.legend(title="Class", markerscale=8) save_figure("umap_scatter_classes") logger.info("Plotting PCA clustering densities...") for pc1, pc2 in combns(range(3), 2): if "kde" in args.plot_types: g = sns.jointplot( x=pc[:, pc1], y=pc[:, pc2], kind="kde", hue=classes, palette=palette, height=10, ) g.ax_joint.set_xlabel( f"PC{pc1 + 1} ({pca.explained_variance_ratio_[pc1]:.2f})", size=23, weight="semibold", ) g.ax_joint.set_ylabel( f"PC{pc2 + 1} ({pca.explained_variance_ratio_[pc2]:.2f})", size=23, weight="semibold", ) save_figure(f"z_pca_kde_classes_pc.{pc1 + 1}xpc.{pc2 + 1}") if "scatter" in args.plot_types: ax = sns.scatterplot( data=umap_df, x="UMAP1", y="UMAP2", hue="Class", palette=palette, s=1, alpha=0.07, ) ax.legend(title="Class", markerscale=8) save_figure(f"z_pca_scatter_classes_pc.{pc1 + 1}xpc.{pc2 + 1}") ================================================ FILE: cryodrgn/commands_utils/plot_fsc.py ================================================ """Create a plot of one or more sets of computed Fourier shell correlations. Example usage ------------- # Plot two curves on the same plot and save it to `fsc-plot.png` $ cryodrgn_utils plot_fsc vol1-fsc.txt vol2-fsc.txt # Plot one curve and save it to `vol1-fsc.png` $ cryodrgn_utils plot_fsc vol1-fsc.txt -o vol1-fsc.png # Plot three curves at `fsc.png` and use an A/px value other than 1.0 $ cryodrgn_utils plot_fsc fsc-a.txt fsc-b.txt fsc-c.txt -o fsc.png --Apix 2.75 """ import os import argparse import logging from typing import Union, Optional import matplotlib.pyplot as plt import numpy as np import pandas as pd logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: """The command-line arguments available for use with `cryodrgn_utils plot_fsc`.""" parser.add_argument( "input", nargs="+", help="input cryoDRGN FSC text files, with either one column containing FSCs or " "two space-delimited columns containing pixres and FSCs", ) parser.add_argument( "-a", "--Apix", type=float, help="physical pixel size in angstroms for proper frequency x-axis labels", ) parser.add_argument( "-o", "--outfile", type=str, default="fsc-plot.png", help="output plot file name (.png)", ) def plot_fsc_vals(fsc_arr: pd.DataFrame, label: str, **plot_args) -> None: """Add this set of FSC curves to the current plot using the given aesthetics.""" plotting_args = dict(linewidth=3.1, alpha=0.81) plotting_args.update(**plot_args) # if one of the columns is the pixel resolution, use that as the x-axis... if "pixres" in fsc_arr.columns: for col in set(fsc_arr.columns) - {"pixres"}: plt.plot(fsc_arr.pixres, fsc_arr[col], label=label, **plotting_args) # ...otherwise just plot the values sequentially else: for col in set(fsc_arr.columns): plt.plot(fsc_arr[col], label=label, **plotting_args) def create_fsc_plot( fsc_vals: Union[np.ndarray, pd.DataFrame, dict[str, pd.DataFrame]], outfile: Optional[str] = None, apix: Optional[float] = None, title: Optional[str] = None, ) -> None: """Plot a given set of Fourier shell correlation values on a single canvas. Arguments --------- fsc_vals: An array or DataFrame of FSC values, in which case each column will be treated as an FSC curve, or a dictionary of FSC curves expressed as DataFrames with an optional `pixres` columns. outfile: Where to save the plot. If not given, plot will be displayed on screen. apix: Supply an A/px value for creating proper x-axis frequency labels. title: Optionally add this title to the plot. """ fig, ax = plt.subplots(figsize=(10, 5)) if isinstance(fsc_vals, dict): for plt_lbl, fsc_array in fsc_vals.items(): plot_fsc_vals(fsc_array, plt_lbl, linewidth=0.9 + 3.5 / len(fsc_vals)) elif isinstance(fsc_vals, (np.ndarray, pd.DataFrame)): plot_fsc_vals(fsc_vals, "") else: raise TypeError(f"Unrecognized type for `fsc_vals`: {type(fsc_vals).__name__}!") res_given = isinstance(fsc_vals, pd.DataFrame) and fsc_vals.shape[1] == 2 if isinstance(fsc_vals, dict): res_given |= all(fsc_arr.shape[1] == 2 for fsc_arr in fsc_vals.values()) if res_given: use_xticks = np.arange(0.1, 0.6, 0.1) xtick_lbls = [f"1/{val:.1f}Å" for val in ((1 / use_xticks) * apix)] plt.xticks(use_xticks, xtick_lbls) elif apix is not None: logger.warning( f"Supplied A/px={apix} but can't produce frequency x-axis labels if " f"input arrays don't have `pixres` columns!" ) # titles for axes plt.xlabel("Spatial frequency", size=14) plt.ylabel("Fourier shell correlation", size=14) plt.axhline(y=0.143, color="b", linewidth=1.4) plt.grid(True, linewidth=0.7, color="0.5", alpha=0.33) plt.xticks(size=10) plt.yticks(size=10) plt.ylim(0, 1.0) plt.xlim(0, 0.5) ax.set_aspect(0.3) # Set the aspect ratio on the plot specifically plt.tight_layout() plt.subplots_adjust(right=0.8) if title: plt.title(title) # Create the legend on the figure, not the plot if isinstance(fsc_vals, dict): plt.legend(loc="best", prop={"size": 12}) if outfile: if os.path.dirname(outfile): os.makedirs(os.path.dirname(outfile), exist_ok=True) plt.savefig(outfile, dpi=300, bbox_inches="tight") else: plt.show() def main(args): """Load and plot FSC curves from each user-given file (see `add_args()` above).""" fsc_arrays = dict() for file in args.input: fsc_arr = pd.read_csv(file, sep=" ") if fsc_arr.shape[1] > 2: fsc_arrays = fsc_arr if len(args.input) > 1: logger.info( f"Only using the first FSC file `{file}` which " f"already contains multiple FSC curves!" ) break else: fsc_arrays[os.path.splitext(file)[0]] = fsc_arr if isinstance(fsc_arrays, dict) and len(fsc_arrays) == 1: fsc_arrays = tuple(fsc_arrays.values())[0] create_fsc_plot(fsc_arrays, args.outfile, args.Apix) ================================================ FILE: cryodrgn/commands_utils/select_clusters.py ================================================ """Select particle or volume data based on (kmeans) cluster labels""" import argparse import os import logging from cryodrgn import analysis, utils logger = logging.getLogger(__name__) def add_args(parser): parser.add_argument("labels", help="Input labels.pkl") parser.add_argument("--sel", nargs="+", type=int, help="Ids of clusters to select") parser.add_argument( "-o", type=os.path.abspath, help="Output particle index selection (.pkl)" ) group = parser.add_argument_group( "Get original particle selection (if trained on a subset of the dataset with --ind)" ) group.add_argument("--parent-ind", type=os.path.abspath, help="Parent index .pkl") group.add_argument( "--N-orig", type=int, help="Number of particles in original dataset" ) return parser def main(args): labels = utils.load_pkl(args.labels) logger.info(f"{len(labels)} particles") logger.info(f"Selecting clusters {args.sel}") ind = analysis.get_ind_for_cluster(labels, args.sel) logger.info(f"Selected {len(ind)} particles") logger.info(ind) if args.parent_ind is not None: logger.info("Converting to original indices") parent_ind = utils.load_pkl(args.parent_ind) assert args.N_orig ind = analysis.convert_original_indices(ind, args.N_orig, parent_ind) logger.info(ind) utils.save_pkl(ind, args.o) logger.info(f"Saved {args.o}") if __name__ == "__main__": parser = argparse.ArgumentParser(description=__doc__) args = add_args(parser).parse_args() main(args) ================================================ FILE: cryodrgn/commands_utils/select_random.py ================================================ """Create an index corresponding to the selection of a random subset of particles. Example usage ------------- # Sample a thousand indices from [0 ... 189042] $ cryodrgn_utils select_random 189043 -o my-indices.pkl -n 100000 # Sample half of the indices from [0 ... 189042] $ cryodrgn_utils select_random 189043 -o my-indices.pkl --frac 0.5 """ import argparse import numpy as np from cryodrgn.utils import save_pkl def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("N", type=int, help="Total number of particles") parser.add_argument("-o", required=True, help="Output selection (.pkl)") parser.add_argument("-n", type=int, help="Number of particles to select") parser.add_argument("-s", help="Optionally save out inverted selection (.pkl)") parser.add_argument( "--frac", type=float, help="Optionally specify fraction of particles to select" ) parser.add_argument( "--seed", type=int, default=0, help="Random seed (default: %(default)s)" ) def main(args: argparse.Namespace) -> None: print(f"{args.N} total particles") np.random.seed(args.seed) ind = np.arange(args.N) assert bool(args.frac) != bool(args.n), "Must specify --frac or -n" n = int(args.N * args.frac) if args.frac else args.n train = np.random.choice(ind, n, replace=False) train = np.array(sorted(train)) test = set(ind) - set(train) test = np.array(sorted(test)) print(f"{len(train)} particles in selection: {train}") print(f"Saving {args.o}") save_pkl(train, args.o) if args.s is not None: print(f"{len(test)} particles in inverted selection: {test}") print(f"Saving {args.s}") save_pkl(test, args.s) ================================================ FILE: cryodrgn/commands_utils/translate_mrcs.py ================================================ """Translate a particle stack by applying 2D shifts. Example usage ------------- $ cryodrgn_utils translate_mrcs projections.mrcs trans.pkl -o projections.trans.mrcs """ import argparse import os import logging import matplotlib.pyplot as plt import numpy as np from cryodrgn import fft, utils from cryodrgn.source import ImageSource, write_mrc logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("mrcs", help="Input particles (.mrcs, .cs, .star, or .txt)") parser.add_argument("trans", help="Pose or translations pickle (.pkl)") parser.add_argument( "--tscale", type=float, default=1.0, help="Scale translations by this amount (default: %(default)s)", ) parser.add_argument( "--datadir", help="Optionally overwrite path to starfile .mrcs if loading from a starfile", ) parser.add_argument( "-o", type=os.path.abspath, required=True, help="Output particle stack (.mrcs)" ) parser.add_argument("--out-png") def plot_projections(out_png: str, imgs: np.ndarray) -> None: fig, axes = plt.subplots(nrows=3, ncols=3, figsize=(10, 10)) axes = axes.ravel() for i in range(min(len(imgs), 9)): axes[i].imshow(imgs[i]) plt.savefig(out_png) def main(args: argparse.Namespace) -> None: # load particles particles = ImageSource.from_file(args.mrcs, datadir=args.datadir) logger.info(particles.shape) trans = utils.load_pkl(args.trans) if type(trans) is tuple: trans = trans[1] trans *= args.tscale if np.any(trans > 1): raise ValueError( "Old pose format detected " "— translations must now be in units of fraction of box!" ) trans *= particles.D # convert to pixels assert len(trans) == particles.n new_dim = -particles.D / 2, particles.D / 2 xx, yy = np.meshgrid(np.arange(*new_dim), np.arange(*new_dim)) TCOORD = np.stack([xx, yy], axis=2) / particles.D # DxDx2 imgs = np.empty(particles.shape, dtype=np.float32) for ii in range(particles.n): if ii % 1000 == 0: logger.info(f"Processing image {ii}") ff = fft.fft2_center(particles[ii]) tfilt = np.dot(TCOORD, trans[ii]) * -2 * np.pi tfilt = np.cos(tfilt) + np.sin(tfilt) * 1j imgs[ii] = fft.ifftn_center(ff * tfilt) logger.info(f"Writing {args.o}") write_mrc(args.o, imgs) if args.out_png: plot_projections(args.out_png, imgs[:9]) ================================================ FILE: cryodrgn/commands_utils/view_cs_header.py ================================================ """View the first row of a cryosparc .cs file""" import argparse import numpy as np def add_args(parser): parser.add_argument("input", help="Input") return parser def main(args): x = np.load(args.input) print(f"{len(x)} particles") w = np.max([len(n) for n in x.dtype.names]) for a, b in zip(x.dtype.names, x[0]): print(f"{a:{w}}: {b}") if __name__ == "__main__": parser = argparse.ArgumentParser(description=__doc__) args = add_args(parser).parse_args() main(args) ================================================ FILE: cryodrgn/commands_utils/view_header.py ================================================ """View the header metadata of a .mrc or .mrcs file""" import argparse from pprint import pprint import logging from cryodrgn.source import MRCHeader logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("input", help="Particle stack (.mrcs) or density map (.mrc)") def main(args: argparse.Namespace) -> None: if not (args.input.endswith(".mrc") or args.input.endswith(".mrcs")): logger.warning(f"Warning: {args.input} does not appear to be a .mrc(s) file") header = MRCHeader.parse(args.input) pprint(header.fields) pprint(header.extended_header) ================================================ FILE: cryodrgn/commands_utils/view_mrcs.py ================================================ """View images in a particle stack""" import argparse import os import logging import matplotlib.pyplot as plt import os.path from cryodrgn import analysis, utils from cryodrgn.source import ImageSource logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument( "mrcs", help="Input particles or volume (.mrc, .mrcs, .star, .cs, or .txt)" ) parser.add_argument( "--datadir", help="Optionally provide path to input .mrcs if loading from a .star or .cs file", ) parser.add_argument("--invert", action="store_true") parser.add_argument( "--ind", type=os.path.abspath, metavar="PKL", help="Filter particle stack by these indices", ) parser.add_argument("-o", help="Optionally, specify image to save") def main(args: argparse.Namespace) -> None: ind = None if args.ind is not None: logger.info(f"Filtering image dataset with {args.ind}") ind = utils.load_pkl(args.ind).astype(int) src = ImageSource.from_file(args.mrcs, datadir=args.datadir, indices=ind) logger.info("{n} {L}x{L} images".format(n=len(src), L=src.images(0).shape[-1])) stack = [src.images(x).squeeze(dim=0) for x in range(25)] if args.invert: stack = [-1 * x for x in stack] analysis.plot_projections(stack) if args.o: plt.savefig(args.o) logger.info(f"Wrote {args.o}") else: plt.show() ================================================ FILE: cryodrgn/commands_utils/write_cs.py ================================================ """Create a CryoSparc .cs file from a particle stack, using poses and CTF if necessary. Example usage ------------- $ cryodrgn_utils write_cs particles.mrcs --poses pose.pkl --ctf ctf.pkl -o particles.cs $ cryodrgn_utils write_cs particles.star --datadir=/scratch/empiar_10345/Micrographs \ -o particles.cs """ import argparse import os import logging from cryodrgn.commands_utils.filter_cs import main as filter_cs_main logger = logging.getLogger(__name__) def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("particles", help="Input particles (.cs)") parser.add_argument("--datadir", help="Data/Project directory for cryoSPARC") parser.add_argument("--ctf", help="Input ctf.pkl") parser.add_argument("--poses", help="Optionally include pose.pkl") parser.add_argument( "--ind", help="Optionally filter by array of selected indices (.pkl)" ) parser.add_argument( "--full-path", action="store_true", help="Write the full path to particles (default: relative paths)", ) parser.add_argument( "-o", "--output", type=os.path.abspath, required=True, help="Output .star file" ) def main(args: argparse.Namespace) -> None: logger.warning( "`cryodrgn write_cs` is deprecated as of cryoDRGN v3.4.1 and will be removed " "in a future version; use `filter_cs` instead to filter .cs files!", ) filter_cs_main(args) ================================================ FILE: cryodrgn/commands_utils/write_star.py ================================================ """Create a Relion .star file from a given particle stack and CTF parameters. Example usage ------------- # If using a .mrcs or .txt stack, you must provide an additional CTF file $ cryodrgn_utils write_star particles.128.mrcs -o particles.128.star --ctf ctf.pkl # You can also add particle pose data, and filter final output by given particle index $ cryodrgn_utils write_star particles.128.mrcs -o particles.128.star --ctf ctf.pkl \ --poses pose.pkl --ind good-ind.pkl # Can be used to filter a particle stack that is already a .star file, no CTF needed $ cryodrgn_utils write_star particles.128.star -o particles.128_good.star \ --ind good-ind.pkl # If using a .txt stack, you can use `--full-path` to avoid needing to specify # any `--datadir` when using the new .star stack $ cryodrgn_utils write_star particles.256.txt -o particles.256.star --ctf ctf.pkl \ --full-path """ import argparse import os import numpy as np import pandas as pd import logging from cryodrgn import utils from cryodrgn.source import ImageSource, StarfileSource, MRCHeader from cryodrgn.starfile import write_star logger = logging.getLogger(__name__) CTF_HEADERS = [ "_rlnImageSize", "_rlnImagePixelSize", "_rlnDefocusU", "_rlnDefocusV", "_rlnDefocusAngle", "_rlnVoltage", "_rlnSphericalAberration", "_rlnAmplitudeContrast", "_rlnPhaseShift", ] POSE_HDRS = [ "_rlnAngleRot", "_rlnAngleTilt", "_rlnAnglePsi", "_rlnOriginX", "_rlnOriginY", ] def add_args(parser: argparse.ArgumentParser) -> None: parser.add_argument("particles", help="Input particles (.mrcs, .txt, .star)") parser.add_argument( "-o", "--outfile", type=os.path.abspath, required=True, help="Output .star file" ) parser.add_argument("--ctf", help="Input ctf.pkl") parser.add_argument("--poses", help="Optionally include pose.pkl") parser.add_argument( "--ind", help="Optionally filter by array of selected indices (.pkl)" ) parser.add_argument( "--datadir", type=str, help="Path prefix to particle stack if input contains relative paths " "or absolute paths that will be replaced", ) parser.add_argument( "--full-path", action="store_true", help="Update relative particle paths to absolute paths (default: leave as is)", ) parser.add_argument( "--relion30", action="store_true", help="Write output in RELION 3.0 format instead of the default 3.1 format.", ) def main(args: argparse.Namespace) -> None: input_ext = os.path.splitext(args.particles)[-1] if input_ext not in {".mrcs", ".txt", ".star"}: raise ValueError(f"Input `{args.particles}` not a .mrcs/.txt/.star file!") if not args.outfile.endswith(".star"): raise ValueError(f"Output `{args.outfile}` not .star file!") # Either accept an input star file, or an input .mrcs/.txt with CTF .pkl # and an optional pose .pkl file(s) ctf = poses = eulers = trans = None if input_ext == ".star": if args.poses is not None: raise ValueError( "--poses cannot be specified when input is a starfile " "(poses are obtained from starfile)" ) if args.ctf is not None: raise ValueError( "--ctf cannot be specified when input is a .star file " "(CTF information is obtained from .star file)" ) else: if not args.ctf: raise ValueError("--ctf must be specified when input is not a starfile!") particles = ImageSource.from_file(args.particles, lazy=True, datadir=args.datadir) logger.info(f"{len(particles)} particles in {args.particles}") if args.ctf: ctf = utils.load_pkl(args.ctf) if ctf.shape[1] != 9: raise ValueError( f"Incorrect CTF .pkl format " f"— expected 9 columns but found {ctf.shape[1]}!" ) if len(particles) != len(ctf): raise ValueError( f"{len(particles)} != {len(ctf)}, " f"Number of particles != number of CTF parameters" ) if args.poses: poses = utils.load_pkl(args.poses) if not isinstance(poses, tuple) or len(poses) != 2: raise ValueError( f"Unrecognized pose format found in given file `{args.poses}`!" ) if len(particles) != len(poses[0]): raise ValueError( f"{len(particles)} != {len(poses)}, " f"Number of particles != number of poses" ) # load the particle filter if given and apply it to the CTF and poses data if args.ind: ind = utils.load_pkl(args.ind) if np.array(ind).ndim != 1: raise ValueError( f"Unrecognized indices format found in given file `{args.ind}`!" ) logger.info(f"Filtering to {len(ind)} particles") if ctf is not None: ctf = ctf[ind] if poses is not None: poses = (poses[0][ind], poses[1][ind]) else: ind = np.arange(particles.n) # When the input is already a .star file, we just filter the data table directly if input_ext == ".star": assert isinstance(particles, StarfileSource) df = particles.df.loc[ind] optics = None if args.relion30 else particles.data_optics # When the input is not a .star file, we have to create the data table fields else: base_dir = os.path.dirname(os.path.abspath(args.particles)) if input_ext == ".txt": with open(args.particles, "r") as f: mrcs_files = f.read().splitlines() counts = [ MRCHeader.parse(os.path.join(base_dir, f)).fields["nz"] for f in mrcs_files ] ind_lbls = np.concatenate([np.arange(count) for count in counts])[ind] + 1 image_names = np.repeat(mrcs_files, counts)[ind] else: ind_lbls = [str(i + 1) for i in ind] image_names = particles.filenames[ind] if args.full_path: image_names = [ os.path.abspath( os.path.join(os.path.dirname(args.particles), image_name) ) for image_name in image_names ] names = [f"{lbl}@{name}" for lbl, name in zip(ind_lbls, image_names)] # convert poses if poses is not None: eulers = utils.R_to_relion_scipy(poses[0]) D = particles[0].shape[-1] trans = poses[1] * D # convert from fraction to pixels # Create a new dataframe with required star file headers data = {"_rlnImageName": names} ctf_cols = {2, 3, 4, 8} if ctf is not None: for ctf_col in ctf_cols: data[CTF_HEADERS[ctf_col]] = ctf[:, ctf_col] # Figure out what the optics groups are using voltage, spherical aberration, # and amplitude contrast to assign a unique group to each particle if not args.relion30: optics_cols = list(set(range(9)) - ctf_cols) optics_headers = [CTF_HEADERS[optics_col] for optics_col in optics_cols] optics_groups, optics_indx = np.unique( ctf[:, optics_cols], return_inverse=True, axis=0 ) data["_rlnOpticsGroup"] = optics_indx + 1 optics = pd.DataFrame(optics_groups, columns=optics_headers) optics["_rlnOpticsGroup"] = np.array( [str(i + 1) for i in range(optics.shape[0])], ) else: optics = None if eulers is not None and trans is not None: for i in range(3): data[POSE_HDRS[i]] = eulers[:, i] # type: ignore for i in range(2): data[POSE_HDRS[3 + i]] = trans[:, i] df = pd.DataFrame(data=data) write_star(args.outfile, data=df, data_optics=optics) ================================================ FILE: cryodrgn/config.py ================================================ """Tools for working with cryoDRGN configuration parameters saved to .yaml files.""" import os.path import sys from datetime import datetime from typing import Optional, Union from cryodrgn import utils def load(config: Union[str, dict]) -> dict: if isinstance(config, str): ext = os.path.splitext(config)[-1] if ext == ".pkl": raise RuntimeError( "Loading configuration from a .pkl file is deprecated. Please " "save/load configuration as a .yaml file instead." ) elif ext in (".yml", ".yaml"): return utils.load_yaml(config) else: raise RuntimeError(f"Unrecognized config extension {ext}") else: return config def save( config: dict, filename: Optional[str] = None, folder: Optional[str] = None ) -> str: filename = filename or "config.yaml" if folder is not None: filename = os.path.join(folder, filename) # Add extra useful information to incoming config dict if "version" not in config: from cryodrgn import __version__ as CRYODRGN_VERSION config["version"] = CRYODRGN_VERSION if "time" not in config: config["time"] = datetime.now() if "cmd" not in config: config["cmd"] = sys.argv utils.save_yaml(config, filename) return filename def update_config_v1(config: Union[str, dict]) -> dict: config = load(config) arg = "feat_sigma" if arg not in config["model_args"]: assert config["model_args"]["pe_type"] != "gaussian" config["model_args"][arg] = None # older version used relu config["model_args"].setdefault("activation", "relu") config["model_args"].setdefault("tilt_params", {}) return config ================================================ FILE: cryodrgn/ctf.py ================================================ from typing import Optional import numpy as np import torch import logging from cryodrgn import utils logger = logging.getLogger(__name__) # def compute_ctf( # freqs: torch.Tensor, # dfu: torch.Tensor, # dfv: torch.Tensor, # dfang: torch.Tensor, # volt: torch.Tensor, # cs: torch.Tensor, # w: torch.Tensor, # phase_shift: torch.Tensor = torch.Tensor([0]), # bfactor: Optional[torch.Tensor] = None, # ) -> torch.Tensor: # """ # Compute the 2D CTF # # Input: # freqs (np.ndarray) Nx2 or BxNx2 tensor of 2D spatial frequencies # dfu (float or Bx1 tensor): DefocusU (Angstrom) # dfv (float or Bx1 tensor): DefocusV (Angstrom) # dfang (float or Bx1 tensor): DefocusAngle (degrees) # volt (float or Bx1 tensor): accelerating voltage (kV) # cs (float or Bx1 tensor): spherical aberration (mm) # w (float or Bx1 tensor): amplitude contrast ratio # phase_shift (float or Bx1 tensor): degrees # bfactor (float or Bx1 tensor): envelope fcn B-factor (Angstrom^2) # """ # assert freqs.shape[-1] == 2 # # convert units # volt = volt * 1000 # cs = cs * 10**7 # dfang = dfang * np.pi / 180 # phase_shift = phase_shift * np.pi / 180 # # # lam = sqrt(h^2/(2*m*e*Vr)); Vr = V + (e/(2*m*c^2))*V^2 # lam = 12.2639 / (volt + 0.97845e-6 * volt**2) ** 0.5 # x = freqs[..., 0] # y = freqs[..., 1] # ang = torch.atan2(y, x) # s2 = x**2 + y**2 # df = 0.5 * (dfu + dfv + (dfu - dfv) * torch.cos(2 * (ang - dfang))) # gamma = ( # 2 * np.pi * (-0.5 * df * lam * s2 + 0.25 * cs * lam**3 * s2**2) # - phase_shift # ) # ctf = (1 - w**2) ** 0.5 * torch.sin(gamma) - w * torch.cos(gamma) # if bfactor is not None: # ctf *= torch.exp(-bfactor / 4 * s2) # return ctf def compute_ctf( freqs: torch.Tensor, dfu: torch.Tensor, dfv: torch.Tensor, dfang: torch.Tensor, volt: torch.Tensor, cs: torch.Tensor, w: torch.Tensor, phase_shift: Optional[torch.Tensor] = None, scalefactor: Optional[torch.Tensor] = None, bfactor: Optional[torch.Tensor] = None, ) -> torch.Tensor: """ Compute the 2D CTF Input: freqs: Nx2 array of 2D spatial frequencies dfu: DefocusU (Angstrom) dfv: DefocusV (Angstrom) dfang: DefocusAngle (degrees) volt: accelerating voltage (kV) cs: spherical aberration (mm) w: amplitude contrast ratio phase_shift: degrees scalefactor : scale factor bfactor: envelope fcn B-factor (Angstrom^2) """ # convert units volt = volt * 1000 cs = cs * 10**7 dfang = dfang * np.pi / 180 if phase_shift is None: phase_shift = torch.tensor(0) phase_shift = phase_shift * np.pi / 180 # lam = sqrt(h^2/(2*m*e*Vr)); Vr = V + (e/(2*m*c^2))*V^2 lam = 12.2639 / torch.sqrt(volt + 0.97845e-6 * volt**2) x = freqs[..., 0] y = freqs[..., 1] ang = torch.arctan2(y, x) s2 = x**2 + y**2 df = 0.5 * (dfu + dfv + (dfu - dfv) * torch.cos(2 * (ang - dfang))) gamma = ( 2 * torch.pi * (-0.5 * df * lam * s2 + 0.25 * cs * lam**3 * s2**2) - phase_shift ) ctf = torch.sqrt(1 - w**2) * torch.sin(gamma) - w * torch.cos(gamma) if scalefactor is not None: ctf *= scalefactor if bfactor is not None: ctf *= torch.exp(-bfactor / 4 * s2) return ctf def print_ctf_params(params: np.ndarray) -> None: assert len(params) == 9 logger.info("Image size (pix) : {}".format(int(params[0]))) logger.info("A/pix : {}".format(params[1])) logger.info("DefocusU (A) : {}".format(params[2])) logger.info("DefocusV (A) : {}".format(params[3])) logger.info("Dfang (deg) : {}".format(params[4])) logger.info("voltage (kV) : {}".format(params[5])) logger.info("cs (mm) : {}".format(params[6])) logger.info("w : {}".format(params[7])) logger.info("Phase shift (deg) : {}".format(params[8])) def plot_ctf(D: int, Apix: float, ctf_params: np.ndarray) -> None: import seaborn as sns assert len(ctf_params) == 7 ctf_params_torch = torch.Tensor(ctf_params) freqs = ( torch.stack( utils.meshgrid_2d(-0.5, 0.5, D, endpoint=False), -1, ) / Apix ) freqs = freqs.reshape(-1, 2) c = compute_ctf(freqs, *ctf_params_torch) sns.heatmap(c.cpu().numpy().reshape(D, D)) def load_ctf_for_training(D: int, ctf_params_pkl: str) -> np.ndarray: if D % 2 != 0: raise ValueError(f"{D=} must be even!") ctf_params = utils.load_pkl(ctf_params_pkl) if not isinstance(ctf_params, (np.ndarray, torch.Tensor)): raise TypeError( f"{ctf_params_pkl=} contains a <{type(ctf_params).__name__}> object, " f"expected an or instead!" ) if ctf_params.shape[1] != 9: raise ValueError( f"These CTF parameters have {ctf_params.shape[1]} columns, expected 9!" ) # Replace original image size with current dimensions Apix = ctf_params[0, 0] * ctf_params[0, 1] / D ctf_params[:, 0] = D ctf_params[:, 1] = Apix print_ctf_params(ctf_params[0]) # Slice out the first column (D) return ctf_params[:, 1:] ================================================ FILE: cryodrgn/dashboard/__init__.py ================================================ """Web dashboard for cryoDRGN interactive analyses.""" # Agg must be selected before any submodule imports matplotlib.pyplot. import matplotlib as _mpl _mpl.use("Agg") del _mpl ================================================ FILE: cryodrgn/dashboard/app.py ================================================ """Flask app for the cryoDRGN analysis dashboard. Responsibilities are split across small sibling modules: * :mod:`cryodrgn.dashboard.context` — workdir/epoch resolution + template context injectors + long-lived caches. * :mod:`cryodrgn.dashboard.trajectory` — pure-logic helpers for the trajectory creator (axis validation, anchor parsing, graph traversal, JSON payloads). * :mod:`cryodrgn.dashboard.preload` — thumbnail sampling / encoding for the explorer preview montage and hover pre-load cache. This file wires HTTP routes onto those helpers and keeps the request-handling layer thin. """ from __future__ import annotations import base64 import logging import os import pickle import time import uuid import numpy as np from flask import ( Flask, Response, current_app, g, jsonify, redirect, render_template, request, url_for, ) from cryodrgn.dashboard.context import ( PRELOAD_CACHE, abbrev_middle, active_workdir, api_set_epoch, api_set_workdir, bind_dashboard_exp, command_builder_template_kwargs, discover_cryodrgn_workdirs, inject_meta, inject_meta_command_builder_only, ) from cryodrgn.dashboard.data import DashboardExperiment, list_z_epochs from cryodrgn.dashboard.explorer_volumes import ( DEFAULT_CHIMERAX_PARALLEL, DEFAULT_GIF_FRAMES, explorer_volumes_eligible, generate_montage_volume_pngs, generate_trajectory_volume_pngs, save_cached_volumes_to_dir, volume_cell_gif_from_cache, ) from cryodrgn.dashboard.plots import ( normalize_continuous_palette, pair_grid_png, pair_grid_skeleton_placeholder_layout, scatter3d_z_json, scatter3d_z_preview_png, scatter_json, ) from cryodrgn.dashboard.preload import ( encode_particle_batch, format_preload_cache_time_hint, load_plot_df_rows_from_plot_inds_file, montage_bytes, particle_thumbnail_b64_from_row, sample_plot_df_rows_for_preload, ) from cryodrgn.dashboard.trajectory import ( compute_trajectory_latent_path, default_trajectory_endpoints_xy, direct_anchor_particle_indices_payload, has_pc_columns, has_umap_columns, load_kmeans_center_indices, parse_anchor_indices_txt, parse_trajectory_request_body, random_dataset_indices, trajectory_anchor_mode_params, trajectory_anchor_payload_from_indices, trajectory_axes_from_payload, trajectory_default_xy_cols, trajectory_plot_axis_columns, trajectory_shared_json_payload, validate_trajectory_plot_axes, ) logger = logging.getLogger(__name__) _THIS_DIR = os.path.dirname(os.path.abspath(__file__)) _TEMPLATE_DIR = os.path.join(_THIS_DIR, "templates") _STATIC_DIR = os.path.join(_THIS_DIR, "static") _TRAJECTORY_INELIGIBLE_MSG = ( "Trajectory creator needs a CUDA GPU, single-particle data, " "and weights for the current epoch." ) _EXPLORER_VOLUMES_INELIGIBLE_MSG = ( "Volume explorer needs a CUDA GPU, single-particle data, " "and weights for the current epoch." ) # --------------------------------------------------------------------------- # Small request / axis / covariate helpers used only by routes in this file # --------------------------------------------------------------------------- def _request_json_dict() -> dict: """Return request JSON payload as a mapping, defaulting to ``{}``.""" data = request.get_json(force=True, silent=True) return data if isinstance(data, dict) else {} def _filter_ui_scatter_max_points() -> int: """Cap for ``/api/scatter`` when ``filter_ui=1`` (env override available).""" try: v = int(os.environ.get("CRYODRGN_DASHBOARD_FILTER_MAX_POINTS", "500000")) except ValueError: v = 500_000 return max(50_000, min(v, 2_000_000)) def _default_xy_cols(cols: list[str]) -> tuple[str, str]: """Pick sensible default X/Y axes (UMAP if available, else first two).""" x = "UMAP1" if "UMAP1" in cols else cols[0] y = "UMAP2" if "UMAP2" in cols else cols[min(1, len(cols) - 1)] return x, y def _covariate_display_name(name: str) -> str: """Human-friendly covariate names in dashboard selectors.""" if name == "labels": return "k-means labels" return name def _parse_preselect_rows_param(raw: str | None) -> tuple[list[int] | None, str | None]: """Parse ``preselect_rows`` query (comma-separated ints). Returns ``(rows, err)``.""" s = (raw or "").strip() if not s: return None, None try: return [int(p) for p in s.split(",") if p.strip()][:5000], None except ValueError as exc: return None, f"invalid preselect_rows: {exc}" def _redirect(endpoint: str): return redirect(url_for(endpoint), code=302) def _trajectory_eligibility_error(e: DashboardExperiment): """JSON 400 when the trajectory creator is not available, else ``None``.""" if explorer_volumes_eligible(e): return None return jsonify(error=_TRAJECTORY_INELIGIBLE_MSG), 400 def _parse_pairplot_request( e: DashboardExperiment, payload: dict ) -> tuple[str, str, str, str]: color_col = payload.get("color_col") or payload.get("lower_color_col") if not color_col or not isinstance(color_col, str): raise ValueError("Choose a color covariate.") if color_col not in e.plot_df.columns: raise ValueError("Invalid color column.") if color_col in {f"z{i}" for i in range(int(e.z.shape[1]))}: raise ValueError("Latent z columns cannot be used as the color covariate.") raw_diag = payload.get("diagonal_emb") if raw_diag is None or (isinstance(raw_diag, str) and raw_diag.strip() == ""): diagonal_emb = "umap" if has_umap_columns(e) else "pc" else: diagonal_emb = str(raw_diag).lower() upper_style = (payload.get("upper_style") or "scatter").lower() if diagonal_emb not in ("pc", "umap"): raise ValueError("diagonal_emb must be pc or umap.") if upper_style not in ("scatter", "hex"): raise ValueError("upper_style must be scatter or hex.") if diagonal_emb == "umap" and not has_umap_columns(e): raise ValueError("UMAP is not available for this run.") if diagonal_emb == "pc" and not has_pc_columns(e): raise ValueError("PCA components are not available.") raw_palette = payload.get("palette") pair_palette = normalize_continuous_palette( str(raw_palette) if raw_palette is not None else None, ) return color_col, diagonal_emb, upper_style, pair_palette def _add_direct_anchor_pidx(payload: dict, p: dict, z_traj: np.ndarray) -> None: """Merge direct-anchor particle IDs into ``payload`` when applicable.""" if not (p.get("use_anchors") and p["mode"] == "direct"): return pidx = direct_anchor_particle_indices_payload( anchor_indices=p["anchor_indices"], interpolation_points=p["n_points"], n_total=int(np.asarray(z_traj).shape[0]), ) if pidx is not None: payload["traj_particle_indices"] = pidx # --------------------------------------------------------------------------- # Top-level pages # --------------------------------------------------------------------------- def index(): if not active_workdir(current_app): return render_template( "index.html", can_images=False, zdim=0, show_trajectory_creator=False, command_builder_only=True, ) e: DashboardExperiment = g.dashboard_exp return render_template( "index.html", can_images=e.can_preview_particles, zdim=int(e.z.shape[1]), show_trajectory_creator=explorer_volumes_eligible(e), command_builder_only=False, ) def command_builder_page(): e: DashboardExperiment | None = None if active_workdir(current_app): e = g.dashboard_exp return render_template( "command_builder.html", **command_builder_template_kwargs(e), ) def abinit_builder_redirect(): return _redirect("command_builder_page") def filter_page_redirect(): return _redirect("explorer") def api_save_selection(): e: DashboardExperiment = g.dashboard_exp data = _request_json_dict() rows_raw = data.get("rows") if not isinstance(rows_raw, list) or len(rows_raw) == 0: return jsonify(error="No particles selected."), 400 try: rows = sorted({int(r) for r in rows_raw}) except (TypeError, ValueError): return jsonify(error="Invalid row list."), 400 n_df = len(e.plot_df) if any(r < 0 or r >= n_df for r in rows): return jsonify(error="Row index out of range."), 400 selected_ds = np.asarray(e.all_indices[rows], dtype=int) force = bool(data.get("force")) save_inverse = bool(data.get("save_inverse")) basename = (data.get("basename") or "indices").strip() or "indices" basename = os.path.basename(basename) if force: out_base = os.path.join(e.workdir, "indices") else: sel_dir = (data.get("sel_dir") or "").strip() dir_abs = os.path.abspath(sel_dir) if sel_dir else os.path.abspath(e.workdir) if not os.path.isdir(dir_abs): return jsonify(error=f"Directory does not exist: {dir_abs}"), 400 out_base = os.path.join(dir_abs, basename) path_main = out_base + ".pkl" path_inv = out_base + "_inverse.pkl" parent = os.path.dirname(path_main) if parent: os.makedirs(parent, exist_ok=True) inverse_ds = np.setdiff1d(np.asarray(e.all_indices, dtype=int), selected_ds) try: with open(path_main, "wb") as fh: pickle.dump(selected_ds, fh) if save_inverse: with open(path_inv, "wb") as fh: pickle.dump(inverse_ds, fh) except OSError as err: logger.exception("save selection failed") return jsonify(error=str(err)), 500 payload = {"ok": True, "path": path_main, "n_selected": int(selected_ds.size)} if save_inverse: payload["inverse_path"] = path_inv return jsonify(payload) # --------------------------------------------------------------------------- # Explorer + scatter routes # --------------------------------------------------------------------------- def explorer(): e: DashboardExperiment = g.dashboard_exp if not e.can_preview_particles: return ( render_template( "no_images.html", reason=( "Tilt-series data does not include single-particle thumbnails " "in this view." ), ), 200, ) cols = e.numeric_columns dx, dy = _default_xy_cols(cols) initial_rows = load_plot_df_rows_from_plot_inds_file( e, current_app.config.get("FILTER_PLOT_INDS") ) pc = int(current_app.config["PRELOAD_CPUS"]) return render_template( "scatter_explorer.html", numeric_cols=cols, covariate_display_map={c: _covariate_display_name(c) for c in cols}, default_x=dx, default_y=dy, initial_rows=initial_rows, total_particles=int(len(e.all_indices)), workdir=e.workdir, preload_cache_time_hint=format_preload_cache_time_hint(pc), show_volume_explorer=explorer_volumes_eligible(e), ) def api_explorer_volume_media(): e: DashboardExperiment = g.dashboard_exp if not explorer_volumes_eligible(e): return jsonify(error=_EXPLORER_VOLUMES_INELIGIBLE_MSG), 400 data = _request_json_dict() rows_raw = data.get("rows") if not isinstance(rows_raw, list) or len(rows_raw) == 0: return jsonify(error="No montage rows supplied."), 400 try: rows = [int(r) for r in rows_raw] except (TypeError, ValueError): return jsonify(error="Invalid row indices."), 400 if len(rows) > 64: return jsonify(error="At most 64 montage cells are supported."), 400 mode = str(data.get("mode") or "static").strip().lower() try: if mode == "static": blobs, cache_token = generate_montage_volume_pngs(e, rows) b64s = [base64.standard_b64encode(b).decode("ascii") for b in blobs] return jsonify( ok=True, format="png", images=b64s, rows=rows, volume_cache_id=cache_token, ) if mode in ("animate", "gif"): cache_id = data.get("volume_cache_id") if not cache_id or not isinstance(cache_id, str): return ( jsonify( error="Animate requires volume_cache_id from Generate volumes.", ), 400, ) raw_ci = data.get("cell_index") if raw_ci is None: return jsonify(error="cell_index is required for animate."), 400 try: cell_index = int(raw_ci) except (TypeError, ValueError): return jsonify(error="cell_index must be an integer."), 400 gf = int(data.get("gif_frames", DEFAULT_GIF_FRAMES)) cc = int(data.get("chimerax_cpus", DEFAULT_CHIMERAX_PARALLEL)) gif_bytes = volume_cell_gif_from_cache( cache_id, cell_index, rows_expected=tuple(rows), gif_frames=gf, chimerax_cpus=cc, ) b64_one = base64.standard_b64encode(gif_bytes).decode("ascii") return jsonify( ok=True, format="gif", image=b64_one, cell_index=cell_index, rows=rows, ) return jsonify(error='mode must be "static" or "animate".'), 400 except EnvironmentError as err: return jsonify(error=str(err), need_chimerax=True), 503 except ValueError as err: return jsonify(error=str(err)), 400 except Exception as err: logger.exception("explorer volume media failed") return jsonify(error=str(err)), 500 def api_scatter(): e: DashboardExperiment = g.dashboard_exp xcol = request.args.get("x", e.numeric_columns[0]) ycol = request.args.get("y", e.numeric_columns[0]) ccol = request.args.get("color") or "none" filter_ui = request.args.get("filter_ui") == "1" full = request.args.get("full") == "1" if xcol not in e.plot_df.columns or ycol not in e.plot_df.columns: return jsonify(error="bad axis column"), 400 if ccol != "none" and ccol not in e.plot_df.columns: return jsonify(error="bad color column"), 400 if filter_ui: max_pts = _filter_ui_scatter_max_points() elif full: max_pts = None else: max_pts = 200_000 preselect_rows, pre_err = _parse_preselect_rows_param( request.args.get("preselect_rows"), ) if pre_err: return jsonify(error=pre_err), 400 marker_size = 4.0 raw_ms = request.args.get("marker_size") if raw_ms: try: marker_size = max(0.5, min(float(raw_ms), 20)) except ValueError: pass try: js = scatter_json( e, xcol, ycol, None if ccol == "none" else ccol, max_points=max_pts, preselect_plot_df_rows=preselect_rows, use_webgl=False, marker_size=marker_size, continuous_palette=request.args.get("palette"), ) except Exception as err: logger.exception("scatter plot failed") return jsonify(error=str(err)), 500 return Response(js, mimetype="application/json") def latent_3d_page(): e: DashboardExperiment = g.dashboard_exp zdim = int(e.z.shape[1]) if zdim < 3: return ( render_template("pair_grid_need_more_cols.html", kind="z3", n=zdim), 200, ) cols = e.numeric_columns return render_template( "latent_3d.html", z_cols=[f"z{i}" for i in range(zdim)], numeric_cols=cols, covariate_display_map={c: _covariate_display_name(c) for c in cols}, default_x="z0", default_y="z1", default_z="z2", ) def api_scatter3d_z(): e: DashboardExperiment = g.dashboard_exp xcol = request.args.get("x", "z0") ycol = request.args.get("y", "z1") zcol = request.args.get("z", "z2") ccol = request.args.get("color") or "none" if ccol != "none" and ccol not in e.plot_df.columns: return jsonify(error="bad color column"), 400 try: js = scatter3d_z_json( e, xcol, ycol, zcol, None if ccol == "none" else ccol, continuous_palette=request.args.get("palette"), ) except ValueError as err: return jsonify(error=str(err)), 400 except Exception as err: logger.exception("3-D Latent Space Visualizer failed") return jsonify(error=str(err)), 500 return Response(js, mimetype="application/json") def api_latent3d_preview_png(): """PNG snapshot of the 3D latent scatter (matplotlib).""" e: DashboardExperiment = g.dashboard_exp xcol = request.args.get("x", "z0") ycol = request.args.get("y", "z1") zcol = request.args.get("z", "z2") ccol = request.args.get("color") or "none" try: elev = float(request.args.get("elev", "22")) azim = float(request.args.get("azim", "-65")) except ValueError: return jsonify(error="elev/azim must be numeric"), 400 if ccol != "none" and ccol not in e.plot_df.columns: return jsonify(error="bad color column"), 400 try: png = scatter3d_z_preview_png( e, xcol, ycol, zcol, None if ccol == "none" else ccol, continuous_palette=request.args.get("palette"), elev=elev, azim=azim, ) except ValueError as err: return jsonify(error=str(err)), 400 except Exception as err: logger.exception("3-D latent preview PNG failed") return jsonify(error=str(err)), 500 return Response(png, mimetype="image/png") def api_preview_montage(): e: DashboardExperiment = g.dashboard_exp raw = request.args.get("rows", "") if not raw.strip(): return Response(montage_bytes(e, []), mimetype="image/png") parts = [p.strip() for p in raw.split(",") if p.strip()] try: idxs = [int(p) for p in parts] except ValueError: return jsonify(error="rows must be integers"), 400 return Response(montage_bytes(e, idxs), mimetype="image/png") def api_preload_images(): """Return a stratified subsample of particle images as base64 JPEGs. Selection: ~2/3 random, ~1/6 high mean distance to reference points, ~1/6 high nearest-neighbor distance. Use **POST** with a JSON body when ``selected_rows`` is large (lasso selections); query strings hit proxy / server URI length limits (414). """ e: DashboardExperiment = g.dashboard_exp if not e.can_preview_particles: return jsonify(rows=[], images=[], elapsed=0) cols = e.plot_df.columns restrict_list: list[int] | None = None if request.method == "POST": data = _request_json_dict() xcol = str(data.get("x") or "") ycol = str(data.get("y") or "") raw_list = data.get("selected_rows") if raw_list is None: restrict_list = None elif not isinstance(raw_list, list): return jsonify(error="selected_rows must be a JSON array of integers."), 400 else: try: restrict_list = [int(r) for r in raw_list] except (TypeError, ValueError): return ( jsonify(error="selected_rows must be a JSON array of integers."), 400, ) if not restrict_list: restrict_list = None else: xcol = request.args.get("x", "") ycol = request.args.get("y", "") raw_sel = (request.args.get("selected_rows") or "").strip() if raw_sel: try: restrict_list = [ int(x.strip()) for x in raw_sel.split(",") if x.strip() ] except ValueError: return ( jsonify(error="selected_rows must be comma-separated integers."), 400, ) if not restrict_list: restrict_list = None if xcol not in cols: xcol = str(cols[0]) if ycol not in cols: ycol = str(cols[min(1, len(cols) - 1)]) sel_key: tuple[int, ...] | None = ( tuple(sorted(set(restrict_list))) if restrict_list else None ) key = (e.epoch, e.kmeans_folder_id, xcol, ycol, sel_key) if key in PRELOAD_CACHE: rows, imgs, elapsed = PRELOAD_CACHE[key] return jsonify(rows=rows, images=imgs, elapsed=elapsed) t0 = time.monotonic() cpus = int(current_app.config.get("PRELOAD_CPUS") or 4) rows, global_indices = sample_plot_df_rows_for_preload( e, xcol, ycol, restrict_to_rows=restrict_list ) if not global_indices: return jsonify(rows=[], images=[], elapsed=0.0) if cpus > 1 and len(global_indices) > cpus: from concurrent.futures import ProcessPoolExecutor chunk_sz = -(-len(global_indices) // cpus) chunks = [ global_indices[i : i + chunk_sz] for i in range(0, len(global_indices), chunk_sz) ] with ProcessPoolExecutor(max_workers=len(chunks)) as pool: futures = [ pool.submit(encode_particle_batch, e.particles_path, e.datadir, ch, 96) for ch in chunks ] imgs: list[str] = [] for f in futures: imgs.extend(f.result()) else: imgs = encode_particle_batch(e.particles_path, e.datadir, global_indices, 96) elapsed = round(time.monotonic() - t0, 1) PRELOAD_CACHE[key] = (rows, imgs, elapsed) return jsonify(rows=rows, images=imgs, elapsed=elapsed) # --------------------------------------------------------------------------- # Pair-grid routes # --------------------------------------------------------------------------- def pairplot_page(): e: DashboardExperiment = g.dashboard_exp zdim = int(e.z.shape[1]) if zdim < 2: return ( render_template("pair_grid_need_more_cols.html", kind="zdim", n=zdim), 200, ) if not has_pc_columns(e): return ( render_template("pair_grid_need_more_cols.html", kind="pca", n=zdim), 200, ) z_names = {f"z{i}" for i in range(zdim)} color_choices = [c for c in e.numeric_columns if c not in z_names] if not color_choices: return ( render_template("pair_grid_need_more_cols.html", kind="numeric", n=0), 200, ) default_color = next( (c for c in ("labels", "znorm", "UMAP1", "PC1") if c in color_choices), color_choices[0], ) return render_template( "pair_grid.html", color_choices=color_choices, covariate_display_map={c: _covariate_display_name(c) for c in color_choices}, default_color=default_color, has_umap=has_umap_columns(e), zdim=zdim, skeleton_placeholder_cells=pair_grid_skeleton_placeholder_layout(zdim), pairplot_save_default_name="zdim_pairplot.png", pairplot_save_default_dir=os.path.join(e.workdir, f"analyze.{e.epoch}"), ) def api_pairplot(): e: DashboardExperiment = g.dashboard_exp try: color_col, diagonal_emb, upper_style, palette = _parse_pairplot_request( e, _request_json_dict() ) except ValueError as err: return jsonify(error=str(err)), 400 try: png, cells = pair_grid_png( e, lower_color_col=color_col, diagonal_emb=diagonal_emb, upper_style=upper_style, continuous_palette=palette, ) except ValueError as err: return jsonify(error=str(err)), 400 except Exception as err: logger.exception("pair grid failed") return jsonify(error=str(err)), 500 return jsonify( png_b64=base64.standard_b64encode(png).decode("ascii"), cells=cells, ) def api_save_pairplot_png(): e: DashboardExperiment = g.dashboard_exp payload = _request_json_dict() try: color_col, diagonal_emb, upper_style, palette = _parse_pairplot_request( e, payload ) except ValueError as err: return jsonify(error=str(err)), 400 raw_name = str(payload.get("filename") or "zdim_pairplot.png").strip() filename = os.path.basename(raw_name) or "zdim_pairplot.png" if not filename.lower().endswith(".png"): filename += ".png" out_dir = os.path.join(e.workdir, f"analyze.{e.epoch}") os.makedirs(out_dir, exist_ok=True) out_path = os.path.join(out_dir, filename) try: png, _ = pair_grid_png( e, lower_color_col=color_col, diagonal_emb=diagonal_emb, upper_style=upper_style, continuous_palette=palette, ) with open(out_path, "wb") as fh: fh.write(png) except ValueError as err: return jsonify(error=str(err)), 400 except Exception as err: logger.exception("save pairplot failed") return jsonify(error=str(err)), 500 return jsonify(ok=True, path=out_path, filename=filename) # --------------------------------------------------------------------------- # Trajectory routes # --------------------------------------------------------------------------- def api_default_trajectory_endpoints(): """Start/end in plot space along the long axis of the point cloud (see helper).""" e: DashboardExperiment = g.dashboard_exp err = _trajectory_eligibility_error(e) if err is not None: return err xcol = request.args.get("x", "") ycol = request.args.get("y", "") if xcol not in e.plot_df.columns or ycol not in e.plot_df.columns: return jsonify(error="bad axis column"), 400 try: validate_trajectory_plot_axes(e, xcol, ycol) start, end = default_trajectory_endpoints_xy(e, xcol, ycol) except ValueError as err: return jsonify(error=str(err)), 400 return jsonify(ok=True, start=start, end=end) def trajectory_creator_page(): e: DashboardExperiment = g.dashboard_exp if not explorer_volumes_eligible(e): return ( render_template( "no_images.html", reason=( "Trajectory creator needs a CUDA GPU and model weights for the " "current epoch." ), ), 200, ) zdim = int(e.z.shape[1]) traj_cols = trajectory_plot_axis_columns(e) color_cols = e.numeric_columns dx, dy = trajectory_default_xy_cols(traj_cols, zdim) cov_keys = list(dict.fromkeys(traj_cols + color_cols)) return render_template( "trajectory_creator.html", traj_axis_cols=traj_cols, numeric_cols=color_cols, covariate_display_map={c: _covariate_display_name(c) for c in cov_keys}, default_x=dx, default_y=dy, zdim=zdim, exp_workdir=e.workdir, ) def api_trajectory_save_zpath(): """Write z-path text to a server-side path (defaults to ``workdir/z-path.txt``).""" e: DashboardExperiment = g.dashboard_exp err = _trajectory_eligibility_error(e) if err is not None: return err data = _request_json_dict() txt = data.get("z_path_txt") if not isinstance(txt, str): return jsonify(error="z_path_txt must be a string"), 400 raw_out_path = data.get("out_path") if raw_out_path is None or str(raw_out_path).strip() == "": out_path = os.path.join(os.path.abspath(e.workdir), "z-path.txt") else: if not isinstance(raw_out_path, str): return jsonify(error="out_path must be a string path"), 400 req_path = raw_out_path.strip() if not req_path: return jsonify(error="out_path must not be empty"), 400 if not req_path.lower().endswith(".txt"): req_path = req_path + ".txt" if os.path.isabs(req_path): out_path = os.path.abspath(req_path) else: out_path = os.path.abspath(os.path.join(e.workdir, req_path)) out_dir = os.path.dirname(out_path) or os.path.abspath(e.workdir) try: os.makedirs(out_dir, exist_ok=True) with open(out_path, "w", encoding="utf-8") as f: f.write(txt) except OSError as err: return jsonify(error=str(err)), 500 return jsonify(ok=True, path=out_path) def api_trajectory_save_volumes(): """Save cached trajectory ``.mrc`` files into a chosen server-side folder.""" e: DashboardExperiment = g.dashboard_exp err = _trajectory_eligibility_error(e) if err is not None: return err data = _request_json_dict() token = str(data.get("volume_cache_id", "") or "").strip() out_dir = str(data.get("out_dir", "") or "").strip() if not token: return jsonify(error="Missing volume_cache_id. Generate volumes first."), 400 if not out_dir: return jsonify(error="Choose an output folder."), 400 try: saved = save_cached_volumes_to_dir( token, out_dir, filename_prefix="trajectory_volume" ) return jsonify( ok=True, out_dir=os.path.abspath(out_dir), files=saved, n_saved=len(saved) ) except ValueError as err: return jsonify(error=str(err)), 400 except OSError as err: return jsonify(error=str(err)), 500 def _trajectory_anchor_driven_json( e: DashboardExperiment, anchor_indices: list[int], data: dict ): """Shared tail for k-means/random/import anchor endpoints.""" xcol, ycol = trajectory_axes_from_payload(e, data) mode, n_points, max_neighbors, avg_neighbors = trajectory_anchor_mode_params(data) return jsonify( trajectory_anchor_payload_from_indices( e, anchor_indices, xcol, ycol, mode=mode, n_points=n_points, max_neighbors=max_neighbors, avg_neighbors=avg_neighbors, ) ) def api_trajectory_import_anchors(): """Import anchor indices from a server-side ``.txt`` path.""" e: DashboardExperiment = g.dashboard_exp err = _trajectory_eligibility_error(e) if err is not None: return err data = _request_json_dict() server_path = str(data.get("server_path", "") or "").strip() if not server_path: return jsonify(error="no file path provided"), 400 if not server_path.lower().endswith(".txt"): return jsonify(error="select a .txt file"), 400 abs_path = os.path.abspath(server_path) if not os.path.isfile(abs_path): return jsonify(error="file not found on server"), 400 try: from pathlib import Path as _Path anchor_indices = parse_anchor_indices_txt(_Path(abs_path).read_bytes()) return _trajectory_anchor_driven_json(e, anchor_indices, data) except ValueError as err: return jsonify(error=str(err)), 400 except Exception as err: logger.exception("trajectory anchor import failed") return jsonify(error=str(err)), 500 def api_list_server_files(): """List directories and ``.txt`` files for the server-side file browser.""" e: DashboardExperiment = g.dashboard_exp req_dir = request.args.get("dir", "").strip() root = os.path.abspath(e.workdir) if req_dir: browse = os.path.abspath(req_dir) else: analyze_dir = os.path.join(root, f"analyze.{e.epoch}") browse = analyze_dir if os.path.isdir(analyze_dir) else root if not os.path.isdir(browse): return jsonify(error="directory not found"), 400 entries: list[dict] = [] try: for name in sorted(os.listdir(browse)): full = os.path.join(browse, name) if os.path.isdir(full): entries.append({"name": name, "type": "dir"}) elif name.lower().endswith(".txt"): entries.append({"name": name, "type": "file"}) except PermissionError: return jsonify(error="permission denied"), 403 parent = os.path.dirname(browse) if browse != "/" else None return jsonify(ok=True, dir=browse, parent=parent, entries=entries) def api_trajectory_kmeans_centers(): """Load ``kmeansK/centers_ind.txt`` for the current ``analyze.N``.""" e: DashboardExperiment = g.dashboard_exp err = _trajectory_eligibility_error(e) if err is not None: return err try: return _trajectory_anchor_driven_json( e, load_kmeans_center_indices(e), _request_json_dict() ) except ValueError as err: return jsonify(error=str(err)), 400 except Exception as err: logger.exception("trajectory k-means centers failed") return jsonify(error=str(err)), 500 def api_trajectory_random_indices(): """Choose up to 10 random dataset indices (fewer if the stack is smaller).""" e: DashboardExperiment = g.dashboard_exp err = _trajectory_eligibility_error(e) if err is not None: return err try: return _trajectory_anchor_driven_json( e, random_dataset_indices(e, 10), _request_json_dict() ) except ValueError as err: return jsonify(error=str(err)), 400 except Exception as err: logger.exception("trajectory random indices failed") return jsonify(error=str(err)), 500 def api_trajectory_coords(): """Latent z along the trajectory line (no ChimeraX / volume decode).""" e: DashboardExperiment = g.dashboard_exp err = _trajectory_eligibility_error(e) if err is not None: return err try: p = parse_trajectory_request_body(e, _request_json_dict()) except ValueError as err: return jsonify(error=str(err)), 400 try: z_traj, traj_rows, traj_xy = compute_trajectory_latent_path(e, p) payload = trajectory_shared_json_payload( e, z_traj, traj_rows, traj_xy, mode=p["mode"], n_points=p["n_points"], xcol=p["xcol"], ycol=p["ycol"], ) _add_direct_anchor_pidx(payload, p, z_traj) return jsonify(payload) except ValueError as err: return jsonify(error=str(err)), 400 except Exception as err: logger.exception("trajectory coords failed") return jsonify(error=str(err)), 500 def api_trajectory_volumes(): e: DashboardExperiment = g.dashboard_exp err = _trajectory_eligibility_error(e) if err is not None: return err try: p = parse_trajectory_request_body(e, _request_json_dict()) except ValueError as err: return jsonify(error=str(err)), 400 try: z_traj, traj_rows, traj_xy = compute_trajectory_latent_path(e, p) blobs, cache_token = generate_trajectory_volume_pngs(e, z_traj) payload = trajectory_shared_json_payload( e, z_traj, traj_rows, traj_xy, mode=p["mode"], n_points=p["n_points"], xcol=p["xcol"], ycol=p["ycol"], ) _add_direct_anchor_pidx(payload, p, z_traj) payload["images"] = [ base64.standard_b64encode(b).decode("ascii") for b in blobs ] payload["volume_cache_id"] = cache_token if traj_rows is not None and p["mode"] in ("nearest", "graph"): payload["particle_thumbs"] = [ particle_thumbnail_b64_from_row(e, int(r)) for r in traj_rows ] return jsonify(payload) except EnvironmentError as err: return jsonify(error=str(err), need_chimerax=True), 503 except ValueError as err: return jsonify(error=str(err)), 400 except Exception as err: logger.exception("trajectory volume generation failed") return jsonify(error=str(err)), 500 # --------------------------------------------------------------------------- # App factory + route table # --------------------------------------------------------------------------- _ROUTES = ( ("/api/set_epoch", api_set_epoch, ("POST",)), ("/api/set_workdir", api_set_workdir, ("POST",)), ("/", index, ("GET",)), ("/command-builder", command_builder_page, ("GET",)), ("/abinit-builder", abinit_builder_redirect, ("GET",)), ("/filter", filter_page_redirect, ("GET",)), ("/api/save_selection", api_save_selection, ("POST",)), ("/explorer", explorer, ("GET",)), ("/api/explorer_volume_media", api_explorer_volume_media, ("POST",)), ("/api/scatter", api_scatter, ("GET",)), ("/latent-3d", latent_3d_page, ("GET",)), ("/api/scatter3d_z", api_scatter3d_z, ("GET",)), ("/api/latent3d_preview.png", api_latent3d_preview_png, ("GET",)), ("/api/preview_montage", api_preview_montage, ("GET",)), ("/api/preload_images", api_preload_images, ("GET", "POST")), ("/pairplot", pairplot_page, ("GET",)), ("/api/pairplot", api_pairplot, ("POST",)), ("/api/save_pairplot_png", api_save_pairplot_png, ("POST",)), ("/trajectory", trajectory_creator_page, ("GET",)), ("/api/trajectory_volumes", api_trajectory_volumes, ("POST",)), ("/api/trajectory_coords", api_trajectory_coords, ("POST",)), ("/api/trajectory_save_zpath", api_trajectory_save_zpath, ("POST",)), ("/api/trajectory_save_volumes", api_trajectory_save_volumes, ("POST",)), ("/api/trajectory_import_anchors", api_trajectory_import_anchors, ("POST",)), ("/api/list_server_files", api_list_server_files, ("GET",)), ("/api/trajectory_kmeans_centers", api_trajectory_kmeans_centers, ("POST",)), ("/api/trajectory_random_indices", api_trajectory_random_indices, ("POST",)), ("/api/default_trajectory_endpoints", api_default_trajectory_endpoints, ("GET",)), ) def create_app( workdir: str | None, epoch: int = -1, kmeans: int = -1, filter_plot_inds: str | None = None, cpus: int = 4, ) -> Flask: app = Flask( __name__, template_folder=_TEMPLATE_DIR, static_folder=_STATIC_DIR, static_url_path="/static", ) app.jinja_env.filters["abbrev_middle"] = abbrev_middle app.config["PRELOAD_CPUS"] = max(1, cpus) app.secret_key = os.environ.get( "CRYODRGN_DASHBOARD_SECRET", "cryodrgn-dashboard-dev-key" ) command_builder_only = workdir is None app.config["COMMAND_BUILDER_ONLY"] = command_builder_only app.config["DASHBOARD_DISCOVERY_CWD"] = os.getcwd() discovered = discover_cryodrgn_workdirs(os.getcwd()) if command_builder_only else [] app.config["DASHBOARD_DISCOVERED_WORKDIRS"] = discovered app.config["DASHBOARD_DISCOVERY_BOOT_ID"] = ( str(uuid.uuid4()) if command_builder_only and discovered else None ) app.before_request(bind_dashboard_exp) if command_builder_only: app.config["DASHBOARD_WORKDIR"] = None app.config["DASHBOARD_KMEANS"] = -1 app.config["DASHBOARD_EPOCHS"] = [0] app.config["DASHBOARD_START_EPOCH"] = 0 app.config["FILTER_PLOT_INDS"] = None app.context_processor(inject_meta_command_builder_only) else: workdir = os.path.abspath(workdir) epochs = list_z_epochs(workdir) if not epochs: raise ValueError( f"No analyzed epochs under {workdir!r} — need z.N.pkl and analyze.N/ " "(run `cryodrgn analyze` first)." ) start_epoch = epoch if epoch != -1 else max(epochs) if start_epoch not in epochs: start_epoch = max(epochs) app.config["DASHBOARD_WORKDIR"] = workdir app.config["DASHBOARD_KMEANS"] = kmeans app.config["DASHBOARD_EPOCHS"] = epochs app.config["DASHBOARD_START_EPOCH"] = start_epoch app.config["FILTER_PLOT_INDS"] = filter_plot_inds app.context_processor(inject_meta) for rule, view_func, methods in _ROUTES: app.add_url_rule(rule, view_func=view_func, methods=list(methods)) return app def run_server( workdir: str | None, epoch: int = -1, kmeans: int = -1, plot_inds: str | None = None, host: str = "127.0.0.1", port: int = 5050, debug: bool = False, cpus: int = 4, ) -> None: app = create_app( workdir=workdir, epoch=epoch, kmeans=kmeans, filter_plot_inds=plot_inds, cpus=cpus, ) app.run(host=host, port=port, debug=debug, threaded=True) ================================================ FILE: cryodrgn/dashboard/bench_plot_interfaces.py ================================================ #!/usr/bin/env python3 """Time initial plot payloads for each dashboard analysis view (same paths as the Flask app). Usage:: python -m cryodrgn.dashboard.bench_plot_interfaces /path/to/train_outdir Uses CRYODRGN_DASHBOARD_FILTER_MAX_POINTS like ``/api/scatter?filter_ui=1``. """ from __future__ import annotations import argparse import cProfile import io import os import pstats import sys import time def main() -> int: p = argparse.ArgumentParser(description=__doc__) p.add_argument("workdir", help="training output directory (with analyze.N/)") p.add_argument( "--profile-pairplot", action="store_true", help="print cProfile top functions for pair_grid_png only", ) args = p.parse_args() workdir = os.path.abspath(args.workdir) os.environ.setdefault("CRYODRGN_DASHBOARD_FILTER_MAX_POINTS", "500000") from cryodrgn.dashboard.data import list_z_epochs, load_experiment from cryodrgn.dashboard.plots import ( pair_grid_png, scatter3d_z_json, scatter_json, ) epochs = list_z_epochs(workdir) if not epochs: print("No epochs with analyze.N/ found.", file=sys.stderr) return 1 ep = max(epochs) def bench(name: str, fn) -> None: t0 = time.perf_counter() out = fn() dt = time.perf_counter() - t0 extra = "" if isinstance(out, str): extra = f" JSON {len(out) / 1e6:.2f} MB" elif isinstance(out, tuple) and out and isinstance(out[0], bytes): extra = f" PNG {len(out[0]) / 1e6:.2f} MB" print(f" {name:42s} {dt:7.3f}s{extra}") def run_round(label: str) -> None: print(f"\n=== {label} ===") t0 = time.perf_counter() exp = load_experiment(workdir, ep, kmeans=-1) print( f"load_experiment(epoch={ep}): " f"{time.perf_counter() - t0:.3f}s " f"(rows={len(exp.plot_df):,}, zdim={int(exp.z.shape[1])})" ) cols = exp.numeric_columns x = "UMAP1" if "UMAP1" in cols else cols[0] y = "UMAP2" if "UMAP2" in cols else cols[min(1, len(cols) - 1)] bench( "Scatter (explorer, 120k cap, canvas)", lambda: scatter_json(exp, x, y, None, 120_000, use_webgl=False), ) max_f = int( os.environ.get( "CRYODRGN_DASHBOARD_FILTER_MAX_POINTS", "500000", ) ) bench( f"Scatter (filter_ui=1, {max_f:,} cap, canvas)", lambda: scatter_json(exp, x, y, None, max_f, use_webgl=False), ) if int(exp.z.shape[1]) >= 3: bench( "3D latent (z0,z1,z2, 120k cap)", lambda: scatter3d_z_json( exp, "z0", "z1", "z2", None, 120_000, ), ) color = next( ( c for c in ("labels", "znorm", "UMAP1", "PC1") if c in exp.plot_df.columns ), cols[0], ) diag = ( "umap" if exp.umap is not None and "UMAP1" in exp.plot_df.columns else "pc" ) bench( "Pair grid PNG (default-ish color)", lambda: pair_grid_png( exp, lower_color_col=color, diagonal_emb=diag, upper_style="scatter", ), ) run_round("Cold (fresh load_experiment per round)") run_round("Warm (second round, new load_experiment — filesystem cache)") if args.profile_pairplot: exp = load_experiment(workdir, ep, kmeans=-1) color = next( ( c for c in ("labels", "znorm", "UMAP1", "PC1") if c in exp.plot_df.columns ), exp.numeric_columns[0], ) diag = ( "umap" if exp.umap is not None and "UMAP1" in exp.plot_df.columns else "pc" ) pr = cProfile.Profile() pr.enable() pair_grid_png( exp, lower_color_col=color, diagonal_emb=diag, upper_style="scatter", ) pr.disable() buf = io.StringIO() pstats.Stats(pr, stream=buf).sort_stats( pstats.SortKey.CUMULATIVE, ).print_stats(25) print("\n=== cProfile: pair_grid_png (top 25 cumulative) ===\n") print(buf.getvalue()) return 0 if __name__ == "__main__": raise SystemExit(main()) ================================================ FILE: cryodrgn/dashboard/command_builder_cli_help.py ================================================ """Extract argparse ``help=`` strings from command modules without importing them. ``abinit`` and training commands import ``torch`` at module level; parsing the ``.py`` files with :mod:`ast` keeps the dashboard importable in minimal envs. """ from __future__ import annotations import ast from pathlib import Path from typing import Any def _string_from_ast(node: ast.expr | None) -> str | None: if node is None: return None if isinstance(node, ast.Constant) and isinstance(node.value, str): return node.value if isinstance(node, ast.BinOp) and isinstance(node.op, ast.Add): left = _string_from_ast(node.left) right = _string_from_ast(node.right) if left is not None and right is not None: return left + right return None if isinstance(node, ast.JoinedStr): parts: list[str] = [] for v in node.values: if isinstance(v, ast.Constant) and isinstance(v.value, str): parts.append(v.value) else: return None return "".join(parts) return None def _flags_and_positional_from_add_argument( call: ast.Call, ) -> tuple[list[str], str | None]: """Return (option_strings, first_positional_name). Positional names (e.g. ``particles``) are stored in the map for required fields that are not introduced with ``-``. """ opts: list[str] = [] first_plain: str | None = None for arg in call.args: s = _string_from_ast(arg) if s is None: continue if s.startswith("-"): opts.append(s) elif first_plain is None: first_plain = s return opts, first_plain def _help_from_add_argument(call: ast.Call) -> str | None: for kw in call.keywords: if kw.arg == "help": return _string_from_ast(kw.value) return None def help_map_from_command_py(path: Path) -> dict[str, str]: """Map each option string (e.g. ``--load``, ``-n``) to its help text.""" text = path.read_text(encoding="utf-8") tree = ast.parse(text, filename=str(path)) m: dict[str, str] = {} for node in ast.walk(tree): if not isinstance(node, ast.Call): continue fn = node.func if not isinstance(fn, ast.Attribute) or fn.attr != "add_argument": continue opts, pos_name = _flags_and_positional_from_add_argument(node) h = _help_from_add_argument(node) if not h or (not opts and not pos_name): continue h_norm = " ".join(h.split()) for opt in opts: m.setdefault(opt, h_norm) if pos_name: m.setdefault(pos_name, h_norm) return m def attach_help_to_groups( help_map: dict[str, str], groups: list[dict[str, Any]], ) -> None: """Set ``help`` on each arg dict in *groups* when a CLI flag matches *help_map*.""" for g in groups: for a in g["args"]: w = a.get("w") if w == "no_amp": t = help_map.get("--no-amp") if t: a["help"] = t continue for c in a.get("cli") or []: t = help_map.get(c) if t: a["help"] = t break def load_cli_help_maps() -> dict[str, dict[str, str]]: cmd_dir = Path(__file__).resolve().parent.parent / "commands" out: dict[str, dict[str, str]] = {} for name in ("abinit", "train_vae", "train_nn", "train_dec"): p = cmd_dir / f"{name}.py" if p.is_file(): out[name] = help_map_from_command_py(p) return out ================================================ FILE: cryodrgn/dashboard/command_builder_data.py ================================================ """Structured optional-arg groups for the dashboard command builder. Mirrors ``add_argument_group`` titles and flags from: ``cryodrgn.commands.abinit``, ``train_vae``, ``train_nn``, ``train_dec``. ``--ctf`` and ``--datadir`` are rendered in the template (required row and top-row dataset column), not listed here. Other required fields are template-only. """ from __future__ import annotations from typing import Any from cryodrgn.dashboard.command_builder_cli_help import ( attach_help_to_groups, load_cli_help_maps, ) # Widget kinds: # text, number, select — value optional; omit from command if empty # flag_true — append cli[0] when checked # flag_false — append cli[0] when unchecked (default-on feature disabled) # no_amp — checked = omit (use AMP); unchecked = --no-amp # norm2 — two text fields id + "_a" and id + "_b" (values after the flag) Arg = dict[str, Any] Group = dict[str, Any] Schema = dict[str, list[Group]] def _g(title: str, args: list[Arg]) -> Group: return {"title": title, "args": args} ABINIT_GROUPS: list[Group] = [ _g( "Checkpoint & seed", [ {"id": "ab_load", "cli": ["--load"], "w": "text"}, {"id": "ab_load_poses", "cli": ["--load-poses"], "w": "text"}, {"id": "ab_seed", "cli": ["--seed"], "w": "number"}, {"id": "ab_verbose", "cli": ["-v"], "w": "flag_true"}, ], ), _g( "Dataset loading", [ {"id": "ab_ind", "cli": ["--ind"], "w": "text"}, {"id": "ab_relion31", "cli": ["--relion31"], "w": "flag_true"}, {"id": "ab_uninvert", "cli": ["--uninvert-data"], "w": "flag_true"}, {"id": "ab_lazy", "cli": ["--lazy"], "w": "flag_true"}, { "id": "ab_max_threads", "cli": ["--max-threads"], "w": "number", "placeholder": "16", }, ], ), _g( "Logging", [ { "id": "ab_log_interval", "cli": ["--log-interval"], "w": "number", "placeholder": "10000", }, { "id": "ab_checkpoint", "cli": ["--checkpoint"], "w": "number", "placeholder": "5", }, {"id": "ab_verbose_time", "cli": ["--verbose-time"], "w": "flag_true"}, ], ), _g( "Training parameters", [ { "id": "ab_n", "cli": ["-n", "--num-epochs"], "w": "number", "placeholder": "30", }, { "id": "ab_epochs_pose_search", "cli": ["--epochs-pose-search"], "w": "number", }, { "id": "ab_n_imgs_pose_search", "cli": ["--n-imgs-pose-search"], "w": "number", }, {"id": "ab_epochs_sgd", "cli": ["--epochs-sgd"], "w": "number"}, { "id": "ab_pose_only_phase", "cli": ["--pose-only-phase"], "w": "number", "placeholder": "0", }, {"id": "ab_shuffle", "cli": ["--no-shuffle"], "w": "flag_false"}, { "id": "ab_num_workers", "cli": ["--num-workers"], "w": "number", "placeholder": "2", }, { "id": "ab_shuffler_size", "cli": ["--shuffler-size"], "w": "number", "placeholder": "32768", }, {"id": "ab_multigpu", "cli": ["--multigpu"], "w": "flag_true"}, {"id": "ab_use_amp", "w": "no_amp"}, { "id": "ab_batch_size_hps", "cli": ["--batch-size-hps"], "w": "number", "placeholder": "16", }, { "id": "ab_batch_size_known_poses", "cli": ["--batch-size-known-poses"], "w": "number", "placeholder": "64", }, { "id": "ab_batch_size_sgd", "cli": ["--batch-size-sgd"], "w": "number", "placeholder": "128", }, ], ), _g( "Optimizers", [ {"id": "ab_lr", "cli": ["--lr"], "w": "text", "placeholder": "1e-4"}, { "id": "ab_lr_pose_table", "cli": ["--lr-pose-table"], "w": "text", "placeholder": "1e-3", }, { "id": "ab_lr_conf_table", "cli": ["--lr-conf-table"], "w": "text", "placeholder": "1e-2", }, { "id": "ab_lr_conf_encoder", "cli": ["--lr-conf-encoder"], "w": "text", "placeholder": "1e-4", }, {"id": "ab_wd", "cli": ["--wd"], "w": "text", "placeholder": "0"}, { "id": "ab_hypervolume_optimizer_type", "cli": ["--hypervolume-optimizer-type"], "w": "select", "choices": ["adam"], }, { "id": "ab_pose_table_optimizer_type", "cli": ["--pose-table-optimizer-type"], "w": "select", "choices": ["adam", "lbfgs"], }, { "id": "ab_conf_table_optimizer_type", "cli": ["--conf-table-optimizer-type"], "w": "select", "choices": ["adam", "lbfgs"], }, { "id": "ab_conf_encoder_optimizer_type", "cli": ["--conf-encoder-optimizer-type"], "w": "select", "choices": ["adam"], }, ], ), _g( "Masking", [ { "id": "ab_output_mask", "cli": ["--output-mask"], "w": "select", "choices": ["circ", "frequency_marching"], }, { "id": "ab_add_one_frequency_every", "cli": ["--add-one-frequency-every"], "w": "number", "placeholder": "100000", }, { "id": "ab_n_frequencies_per_epoch", "cli": ["--n-frequencies-per-epoch"], "w": "number", "placeholder": "10", }, {"id": "ab_max_freq", "cli": ["--max-freq"], "w": "number"}, { "id": "ab_window_radius_gt_real", "cli": ["--window-radius-gt-real"], "w": "text", "placeholder": "0.85", }, ], ), _g( "Losses", [ { "id": "ab_beta_conf", "cli": ["--beta-conf"], "w": "text", "placeholder": "0", }, { "id": "ab_trans_l1_regularizer", "cli": ["--trans-l1-regularizer"], "w": "text", "placeholder": "0", }, { "id": "ab_l2_smoothness_regularizer", "cli": ["--l2-smoothness-regularizer"], "w": "text", "placeholder": "0", }, ], ), _g( "Z / heterogeneity", [ { "id": "ab_variational_het", "cli": ["--variational-het"], "w": "flag_true", }, { "id": "ab_std_z_init", "cli": ["--std-z-init"], "w": "text", "placeholder": "0.1", }, { "id": "ab_use_conf_encoder", "cli": ["--use-conf-encoder"], "w": "flag_true", }, { "id": "ab_depth_cnn", "cli": ["--depth-cnn"], "w": "number", "placeholder": "5", }, { "id": "ab_channels_cnn", "cli": ["--channels-cnn"], "w": "number", "placeholder": "32", }, { "id": "ab_kernel_size_cnn", "cli": ["--kernel-size-cnn"], "w": "number", "placeholder": "3", }, { "id": "ab_resolution_encoder", "cli": ["--resolution-encoder"], "w": "number", }, ], ), _g( "Hypervolume", [ { "id": "ab_explicit_volume", "cli": ["--explicit-volume"], "w": "flag_true", }, {"id": "ab_layers", "cli": ["--layers"], "w": "number", "placeholder": "3"}, {"id": "ab_dim", "cli": ["--dim"], "w": "number", "placeholder": "256"}, { "id": "ab_pe_type", "cli": ["--pe-type"], "w": "select", "choices": ["gaussian"], }, { "id": "ab_pe_dim", "cli": ["--pe-dim"], "w": "number", "placeholder": "64", }, { "id": "ab_feat_sigma", "cli": ["--feat-sigma"], "w": "text", "placeholder": "0.5", }, { "id": "ab_hypervolume_domain", "cli": ["--hypervolume-domain"], "w": "select", "choices": ["hartley"], }, { "id": "ab_pe_type_conf", "cli": ["--pe-type-conf"], "w": "select", "choices": ["", "geom"], "labels": ["(default None)", "geom"], }, {"id": "ab_initial_conf", "cli": ["--initial-conf"], "w": "text"}, ], ), _g( "Pretrain", [ { "id": "ab_n_imgs_pretrain", "cli": ["--n-imgs-pretrain"], "w": "number", "placeholder": "10000", }, ], ), _g( "Pose search", [ { "id": "ab_l_start", "cli": ["--l-start"], "w": "number", "placeholder": "12", }, {"id": "ab_l_end", "cli": ["--l-end"], "w": "number", "placeholder": "32"}, {"id": "ab_niter", "cli": ["--niter"], "w": "number", "placeholder": "4"}, { "id": "ab_t_extent", "cli": ["--t-extent"], "w": "text", "placeholder": "20.0", }, { "id": "ab_t_ngrid", "cli": ["--t-ngrid"], "w": "number", "placeholder": "7", }, { "id": "ab_t_xshift", "cli": ["--t-xshift"], "w": "text", "placeholder": "0.0", }, { "id": "ab_t_yshift", "cli": ["--t-yshift"], "w": "text", "placeholder": "0.0", }, { "id": "ab_no_trans_search_at_pose_search", "cli": ["--no-trans-search-at-pose-search"], "w": "flag_true", }, { "id": "ab_nkeptposes", "cli": ["--nkeptposes"], "w": "number", "placeholder": "8", }, { "id": "ab_base_healpy", "cli": ["--base-healpy"], "w": "number", "placeholder": "2", }, {"id": "ab_no_trans", "cli": ["--no-trans"], "w": "flag_true"}, ], ), _g( "Normalization & analysis", [ {"id": "ab_norm", "cli": ["--norm"], "w": "norm2"}, {"id": "ab_no_analysis", "cli": ["--no-analysis"], "w": "flag_false"}, ], ), ] TRAIN_VAE_GROUPS: list[Group] = [ _g( "I/O & logging", [ {"id": "vae_load", "cli": ["--load"], "w": "text"}, {"id": "vae_no_analysis", "cli": ["--no-analysis"], "w": "flag_false"}, { "id": "vae_checkpoint", "cli": ["--checkpoint"], "w": "number", "placeholder": "1", }, { "id": "vae_log_interval", "cli": ["--log-interval"], "w": "number", "placeholder": "1000", }, {"id": "vae_verbose", "cli": ["-v"], "w": "flag_true"}, {"id": "vae_seed", "cli": ["--seed"], "w": "number"}, {"id": "vae_shuffle_seed", "cli": ["--shuffle-seed"], "w": "number"}, ], ), _g( "Dataset loading", [ {"id": "vae_ind", "cli": ["--ind"], "w": "text"}, {"id": "vae_uninvert", "cli": ["--uninvert-data"], "w": "flag_true"}, {"id": "vae_window", "cli": ["--no-window"], "w": "flag_false"}, { "id": "vae_window_r", "cli": ["--window-r"], "w": "text", "placeholder": "0.85", }, {"id": "vae_lazy", "cli": ["--lazy"], "w": "flag_true"}, { "id": "vae_shuffler_size", "cli": ["--shuffler-size"], "w": "number", "placeholder": "0", }, { "id": "vae_num_workers", "cli": ["--num-workers"], "w": "number", "placeholder": "0", }, { "id": "vae_max_threads", "cli": ["--max-threads"], "w": "number", "placeholder": "16", }, ], ), _g( "Tilt series parameters", [ { "id": "vae_ntilts", "cli": ["--ntilts"], "w": "number", "placeholder": "10", }, {"id": "vae_random_tilts", "cli": ["--random-tilts"], "w": "flag_true"}, { "id": "vae_t_emb_dim", "cli": ["--t-emb-dim"], "w": "number", "placeholder": "64", }, { "id": "vae_tlayers", "cli": ["--tlayers"], "w": "number", "placeholder": "3", }, {"id": "vae_tdim", "cli": ["--tdim"], "w": "number", "placeholder": "1024"}, {"id": "vae_dose_per_tilt", "cli": ["-d", "--dose-per-tilt"], "w": "text"}, { "id": "vae_angle_per_tilt", "cli": ["-a", "--angle-per-tilt"], "w": "text", "placeholder": "3", }, ], ), _g( "Training parameters", [ { "id": "vae_n", "cli": ["-n", "--num-epochs"], "w": "number", "placeholder": "20", }, { "id": "vae_b", "cli": ["-b", "--batch-size"], "w": "number", "placeholder": "16", }, {"id": "vae_wd", "cli": ["--wd"], "w": "text", "placeholder": "0"}, {"id": "vae_lr", "cli": ["--lr"], "w": "text", "placeholder": "1e-4"}, {"id": "vae_beta", "cli": ["--beta"], "w": "text"}, {"id": "vae_beta_control", "cli": ["--beta-control"], "w": "text"}, {"id": "vae_norm", "cli": ["--norm"], "w": "norm2"}, {"id": "vae_use_amp", "w": "no_amp"}, {"id": "vae_multigpu", "cli": ["--multigpu"], "w": "flag_true"}, ], ), _g( "Pose SGD", [ {"id": "vae_pose_sgd", "cli": ["--do-pose-sgd"], "w": "flag_true"}, { "id": "vae_pretrain", "cli": ["--pretrain"], "w": "number", "placeholder": "1", }, { "id": "vae_emb_type", "cli": ["--emb-type"], "w": "select", "choices": ["s2s2", "quat"], }, { "id": "vae_pose_lr", "cli": ["--pose-lr"], "w": "text", "placeholder": "3e-4", }, ], ), _g( "Encoder Network", [ { "id": "vae_enc_layers", "cli": ["--enc-layers"], "w": "number", "placeholder": "3", }, { "id": "vae_enc_dim", "cli": ["--enc-dim"], "w": "number", "placeholder": "1024", }, { "id": "vae_encode_mode", "cli": ["--encode-mode"], "w": "select", "choices": ["conv", "resid", "mlp", "tilt"], }, {"id": "vae_enc_mask", "cli": ["--enc-mask"], "w": "number"}, {"id": "vae_use_real", "cli": ["--use-real"], "w": "flag_true"}, ], ), _g( "Decoder Network", [ { "id": "vae_dec_layers", "cli": ["--dec-layers"], "w": "number", "placeholder": "3", }, { "id": "vae_dec_dim", "cli": ["--dec-dim"], "w": "number", "placeholder": "1024", }, { "id": "vae_pe_type", "cli": ["--pe-type"], "w": "select", "choices": [ "geom_ft", "geom_full", "geom_lowf", "geom_nohighf", "linear_lowf", "gaussian", "none", ], }, { "id": "vae_feat_sigma", "cli": ["--feat-sigma"], "w": "text", "placeholder": "0.5", }, {"id": "vae_pe_dim", "cli": ["--pe-dim"], "w": "number"}, { "id": "vae_domain", "cli": ["--domain"], "w": "select", "choices": ["hartley", "fourier"], }, { "id": "vae_activation", "cli": ["--activation"], "w": "select", "choices": ["relu", "leaky_relu"], }, ], ), ] TRAIN_NN_GROUPS: list[Group] = [ _g( "I/O & logging", [ {"id": "nn_load", "cli": ["--load"], "w": "text"}, { "id": "nn_checkpoint", "cli": ["--checkpoint"], "w": "number", "placeholder": "1", }, { "id": "nn_log_interval", "cli": ["--log-interval"], "w": "number", "placeholder": "1000", }, {"id": "nn_verbose", "cli": ["-v"], "w": "flag_true"}, {"id": "nn_seed", "cli": ["--seed"], "w": "number"}, {"id": "nn_shuffle_seed", "cli": ["--shuffle-seed"], "w": "number"}, ], ), _g( "Dataset loading", [ {"id": "nn_uninvert", "cli": ["--uninvert-data"], "w": "flag_true"}, {"id": "nn_window", "cli": ["--no-window"], "w": "flag_false"}, { "id": "nn_window_r", "cli": ["--window-r"], "w": "text", "placeholder": "0.85", }, {"id": "nn_ind", "cli": ["--ind"], "w": "text"}, {"id": "nn_lazy", "cli": ["--lazy"], "w": "flag_true"}, { "id": "nn_shuffler_size", "cli": ["--shuffler-size"], "w": "number", "placeholder": "0", }, ], ), _g( "Training parameters", [ { "id": "nn_n", "cli": ["-n", "--num-epochs"], "w": "number", "placeholder": "20", }, { "id": "nn_b", "cli": ["-b", "--batch-size"], "w": "number", "placeholder": "16", }, {"id": "nn_wd", "cli": ["--wd"], "w": "text", "placeholder": "0"}, {"id": "nn_lr", "cli": ["--lr"], "w": "text", "placeholder": "1e-4"}, {"id": "nn_norm", "cli": ["--norm"], "w": "norm2"}, {"id": "nn_use_amp", "w": "no_amp"}, {"id": "nn_multigpu", "cli": ["--multigpu"], "w": "flag_true"}, ], ), _g( "Pose SGD", [ {"id": "nn_pose_sgd", "cli": ["--do-pose-sgd"], "w": "flag_true"}, { "id": "nn_pretrain", "cli": ["--pretrain"], "w": "number", "placeholder": "5", }, { "id": "nn_emb_type", "cli": ["--emb-type"], "w": "select", "choices": ["s2s2", "quat"], }, { "id": "nn_pose_lr", "cli": ["--pose-lr"], "w": "text", "placeholder": "1e-4", }, ], ), _g( "Network Architecture", [ {"id": "nn_layers", "cli": ["--layers"], "w": "number", "placeholder": "3"}, {"id": "nn_dim", "cli": ["--dim"], "w": "number", "placeholder": "1024"}, { "id": "nn_l_extent", "cli": ["--l-extent"], "w": "text", "placeholder": "0.5", }, { "id": "nn_pe_type", "cli": ["--pe-type"], "w": "select", "choices": [ "geom_ft", "geom_full", "geom_lowf", "geom_nohighf", "linear_lowf", "gaussian", "none", ], }, {"id": "nn_pe_dim", "cli": ["--pe-dim"], "w": "number"}, { "id": "nn_domain", "cli": ["--domain"], "w": "select", "choices": ["hartley", "fourier"], }, { "id": "nn_activation", "cli": ["--activation"], "w": "select", "choices": ["relu", "leaky_relu"], }, { "id": "nn_feat_sigma", "cli": ["--feat-sigma"], "w": "text", "placeholder": "0.5", }, ], ), ] TRAIN_DEC_GROUPS: list[Group] = [ _g( "I/O & logging", [ {"id": "dec_load", "cli": ["--load"], "w": "text"}, {"id": "dec_no_analysis", "cli": ["--no-analysis"], "w": "flag_false"}, { "id": "dec_checkpoint", "cli": ["--checkpoint"], "w": "number", "placeholder": "1", }, { "id": "dec_log_interval", "cli": ["--log-interval"], "w": "number", "placeholder": "1000", }, {"id": "dec_verbose", "cli": ["-v"], "w": "flag_true"}, {"id": "dec_seed", "cli": ["--seed"], "w": "number"}, {"id": "dec_shuffle_seed", "cli": ["--shuffle-seed"], "w": "number"}, ], ), _g( "Latent Variables", [ {"id": "dec_load_z", "cli": ["--load-z"], "w": "text"}, {"id": "dec_z_lr", "cli": ["--z-lr"], "w": "text", "placeholder": "1e-4"}, { "id": "dec_pretrain_z", "cli": ["--pretrain-z"], "w": "number", "placeholder": "0", }, ], ), _g( "Dataset loading", [ {"id": "dec_uninvert", "cli": ["--uninvert-data"], "w": "flag_true"}, {"id": "dec_window", "cli": ["--no-window"], "w": "flag_false"}, { "id": "dec_window_r", "cli": ["--window-r"], "w": "text", "placeholder": "0.85", }, {"id": "dec_ind", "cli": ["--ind"], "w": "text"}, {"id": "dec_lazy", "cli": ["--lazy"], "w": "flag_true"}, { "id": "dec_shuffler_size", "cli": ["--shuffler-size"], "w": "number", "placeholder": "0", }, ], ), _g( "Training parameters", [ { "id": "dec_n", "cli": ["-n", "--num-epochs"], "w": "number", "placeholder": "20", }, { "id": "dec_b", "cli": ["-b", "--batch-size"], "w": "number", "placeholder": "8", }, {"id": "dec_wd", "cli": ["--wd"], "w": "text", "placeholder": "0"}, {"id": "dec_lr", "cli": ["--lr"], "w": "text", "placeholder": "1e-4"}, {"id": "dec_norm", "cli": ["--norm"], "w": "norm2"}, {"id": "dec_use_amp", "w": "no_amp"}, {"id": "dec_multigpu", "cli": ["--multigpu"], "w": "flag_true"}, ], ), _g( "Pose SGD", [ {"id": "dec_pose_sgd", "cli": ["--do-pose-sgd"], "w": "flag_true"}, { "id": "dec_pretrain_pose", "cli": ["--pretrain-pose"], "w": "number", "placeholder": "5", }, { "id": "dec_emb_type", "cli": ["--emb-type"], "w": "select", "choices": ["s2s2", "quat"], }, { "id": "dec_pose_lr", "cli": ["--pose-lr"], "w": "text", "placeholder": "1e-4", }, ], ), _g( "Network Architecture", [ { "id": "dec_layers", "cli": ["--layers"], "w": "number", "placeholder": "3", }, {"id": "dec_dim", "cli": ["--dim"], "w": "number", "placeholder": "1024"}, { "id": "dec_l_extent", "cli": ["--l-extent"], "w": "text", "placeholder": "0.5", }, { "id": "dec_pe_type", "cli": ["--pe-type"], "w": "select", "choices": [ "geom_ft", "geom_full", "geom_lowf", "geom_nohighf", "linear_lowf", "gaussian", "none", ], }, {"id": "dec_pe_dim", "cli": ["--pe-dim"], "w": "number"}, { "id": "dec_domain", "cli": ["--domain"], "w": "select", "choices": ["hartley", "fourier"], }, { "id": "dec_activation", "cli": ["--activation"], "w": "select", "choices": ["relu", "leaky_relu"], }, { "id": "dec_feat_sigma", "cli": ["--feat-sigma"], "w": "text", "placeholder": "0.5", }, ], ), ] COMMAND_BUILDER_SCHEMA: Schema = { "abinit": ABINIT_GROUPS, "train_vae": TRAIN_VAE_GROUPS, "train_nn": TRAIN_NN_GROUPS, "train_dec": TRAIN_DEC_GROUPS, } _cli_help = load_cli_help_maps() attach_help_to_groups(_cli_help.get("abinit", {}), ABINIT_GROUPS) attach_help_to_groups(_cli_help.get("train_vae", {}), TRAIN_VAE_GROUPS) attach_help_to_groups(_cli_help.get("train_nn", {}), TRAIN_NN_GROUPS) attach_help_to_groups(_cli_help.get("train_dec", {}), TRAIN_DEC_GROUPS) def _required_field_titles( hm: dict[str, str], pairs: dict[str, str | tuple[str, ...]], ) -> dict[str, str]: out: dict[str, str] = {} for elid, keys in pairs.items(): seq: tuple[str, ...] = (keys,) if isinstance(keys, str) else keys for k in seq: t = hm.get(k) if t: out[elid] = t break return out def _build_required_field_titles() -> dict[str, str]: r: dict[str, str] = {} r.update( _required_field_titles( _cli_help.get("abinit", {}), { "ab_particles": "particles", "ab_out": ("-o", "--outdir"), "ab_zdim": "--zdim", }, ), ) r.update( _required_field_titles( _cli_help.get("train_vae", {}), { "vae_particles": "particles", "vae_out": ("-o", "--outdir"), "vae_poses": "--poses", "vae_zdim": "--zdim", }, ), ) r.update( _required_field_titles( _cli_help.get("train_nn", {}), { "nn_particles": "particles", "nn_out": ("-o", "--outdir"), "nn_poses": "--poses", }, ), ) r.update( _required_field_titles( _cli_help.get("train_dec", {}), { "dec_particles": "particles", "dec_out": ("-o", "--outdir"), "dec_poses": "--poses", "dec_zdim": "--zdim", }, ), ) for prefix, cmd in ( ("ab", "abinit"), ("vae", "train_vae"), ("nn", "train_nn"), ("dec", "train_dec"), ): hm = _cli_help.get(cmd, {}) if "--ctf" in hm: r[f"{prefix}_ctf"] = hm["--ctf"] if "--datadir" in hm: r[f"{prefix}_datadir"] = hm["--datadir"] return r COMMAND_BUILDER_REQUIRED_FIELD_TITLES: dict[str, str] = _build_required_field_titles() ================================================ FILE: cryodrgn/dashboard/context.py ================================================ """Workdir / epoch resolution, caches, and Jinja template context injectors. This module owns the long-lived per-app state: which run and epoch the user is viewing, which workdirs the command-builder page should list, and the context dictionaries used by every rendered template. The HTTP views in :mod:`app` read everything through these helpers so cache invalidation stays centralised. """ from __future__ import annotations import os import shlex from pathlib import Path import yaml from flask import Flask, current_app, g, jsonify, redirect, request, session, url_for from cryodrgn.dashboard.command_builder_data import ( COMMAND_BUILDER_REQUIRED_FIELD_TITLES, COMMAND_BUILDER_SCHEMA, ) from cryodrgn.dashboard.data import DashboardExperiment, list_z_epochs, load_experiment # --------------------------------------------------------------------------- # Module-level caches (invalidated whenever the active workdir/epoch changes). # --------------------------------------------------------------------------- EXP_CACHE: dict[tuple[str, int, int], DashboardExperiment] = {} # (epoch, kmeans, xcol, ycol, selection_tuple_or_None) -> (rows, images_b64, elapsed_s). PRELOAD_CACHE: dict[ tuple[int, int, str, str, tuple[int, ...] | None], tuple[list[int], list[str], float], ] = {} _EPOCHS_BY_WORKDIR_CACHE: dict[str, list[int]] = {} def clear_experiment_caches() -> None: """Drop cached experiments / preloads / graph neighbors across the process.""" from cryodrgn.dashboard.trajectory import _TRAJ_GRAPH_NEIGHBOR_CACHE EXP_CACHE.clear() PRELOAD_CACHE.clear() _TRAJ_GRAPH_NEIGHBOR_CACHE.clear() # Endpoints that require a loaded experiment; every other endpoint is reachable # in command-builder-only mode too. EXP_REQUIRED_ENDPOINTS = frozenset( { "abinit_builder_redirect", "filter_page_redirect", "api_save_selection", "explorer", "api_explorer_volume_media", "api_scatter", "latent_3d_page", "api_scatter3d_z", "api_latent3d_preview_png", "api_preview_montage", "api_preload_images", "pairplot_page", "api_pairplot", "api_save_pairplot_png", "trajectory_creator_page", "api_trajectory_volumes", "api_trajectory_coords", "api_trajectory_save_volumes", "api_trajectory_save_zpath", "api_trajectory_import_anchors", "api_list_server_files", "api_trajectory_kmeans_centers", "api_trajectory_random_indices", "api_default_trajectory_endpoints", } ) # --------------------------------------------------------------------------- # Workdir discovery (command-builder-only mode) # --------------------------------------------------------------------------- def _config_has_cryodrgn_cmd(config: object) -> bool: if not isinstance(config, dict): return False cmd = config.get("cmd") if isinstance(cmd, str): return "cryodrgn" in cmd.lower() if isinstance(cmd, list): return any("cryodrgn" in str(part).lower() for part in cmd) return False def discover_cryodrgn_workdirs(cwd: str) -> list[str]: """Direct subfolders of ``cwd`` with ``config.yaml`` recording a cryodrgn command.""" out: list[str] = [] base = Path(cwd) if not base.is_dir(): return out for child in sorted(base.iterdir(), key=lambda p: p.name.lower()): if not child.is_dir(): continue cfg = child / "config.yaml" if not cfg.is_file(): continue try: with cfg.open("r", encoding="utf-8") as fh: parsed = yaml.safe_load(fh) except Exception: continue if _config_has_cryodrgn_cmd(parsed): out.append(str(child.resolve())) return out def _workdir_options(abs_paths: list[str], base_cwd: str) -> list[dict[str, str]]: out: list[dict[str, str]] = [] for wd in abs_paths: try: label = os.path.relpath(wd, base_cwd) except Exception: label = wd out.append({"value": wd, "label": label}) return out # --------------------------------------------------------------------------- # Active-workdir / epoch resolution # --------------------------------------------------------------------------- def _sync_discovery_session_boot() -> None: """Drop stale session workdir when restarting with CWD discovery. Only applies when the server was started without an outdir and at least one output folder was discovered — avoids auto-resuming a previous run from the cookie. """ boot = current_app.config.get("DASHBOARD_DISCOVERY_BOOT_ID") if not boot: return if session.get("dashboard_discovery_boot") == boot: return session.pop("dashboard_workdir", None) session.pop("dashboard_epoch", None) session["dashboard_discovery_boot"] = boot def active_workdir(app: Flask) -> str | None: default_wd = app.config.get("DASHBOARD_WORKDIR") candidates = set(app.config.get("DASHBOARD_DISCOVERED_WORKDIRS", [])) if default_wd: candidates.add(default_wd) selected = session.get("dashboard_workdir") if selected and selected in candidates: return str(selected) return default_wd def epochs_for_workdir(workdir: str) -> list[int]: cached = _EPOCHS_BY_WORKDIR_CACHE.get(workdir) if cached is not None: return cached epochs = list_z_epochs(workdir) _EPOCHS_BY_WORKDIR_CACHE[workdir] = epochs return epochs def resolve_epoch(app: Flask) -> int: wd = active_workdir(app) if not wd: return 0 epochs = epochs_for_workdir(wd) if not epochs: raise RuntimeError("No z.N.pkl epochs in workdir.") sess = session.get("dashboard_epoch") if sess is None: return max(epochs) try: ep = int(sess) except (TypeError, ValueError): return max(epochs) if ep not in epochs: return max(epochs) return ep def get_dashboard_exp(app: Flask) -> DashboardExperiment: wd = active_workdir(app) if not wd: raise RuntimeError("No output directory selected.") ep = resolve_epoch(app) km = int(app.config["DASHBOARD_KMEANS"]) key = (wd, ep, km) if key not in EXP_CACHE: EXP_CACHE[key] = load_experiment(wd, epoch=ep, kmeans=km) return EXP_CACHE[key] def bind_dashboard_exp() -> None: """``before_request`` hook: attach the loaded experiment to ``flask.g``.""" _sync_discovery_session_boot() wd = active_workdir(current_app) if not wd: if request.endpoint in EXP_REQUIRED_ENDPOINTS: return redirect(url_for("index"), code=302) return g.dashboard_exp = get_dashboard_exp(current_app) # --------------------------------------------------------------------------- # Workdir / epoch switching routes (wired under ``/api/set_*``) # --------------------------------------------------------------------------- def _request_json_dict() -> dict: data = request.get_json(force=True, silent=True) return data if isinstance(data, dict) else {} def api_set_epoch(): wd = active_workdir(current_app) if not wd: return jsonify(error="Select an output folder first."), 400 data = _request_json_dict() raw_epoch = data.get("epoch") if raw_epoch is None: return jsonify(error="Invalid epoch."), 400 try: ep = int(raw_epoch) except (TypeError, ValueError): return jsonify(error="Invalid epoch."), 400 if ep not in epochs_for_workdir(wd): return jsonify(error="Epoch not available for this output folder."), 400 session["dashboard_epoch"] = ep clear_experiment_caches() return jsonify(ok=True, epoch=ep) def api_set_workdir(): data = _request_json_dict() raw = data.get("workdir") candidates = set(current_app.config.get("DASHBOARD_DISCOVERED_WORKDIRS", [])) if raw is None or (isinstance(raw, str) and not raw.strip()): if not current_app.config.get("COMMAND_BUILDER_ONLY"): return jsonify(error="Cannot clear output folder in this mode."), 400 if not candidates: return jsonify(error="No output folders available."), 400 session.pop("dashboard_workdir", None) session.pop("dashboard_epoch", None) boot = current_app.config.get("DASHBOARD_DISCOVERY_BOOT_ID") if boot: session["dashboard_discovery_boot"] = boot clear_experiment_caches() return jsonify(ok=True, workdir=None) requested = str(raw).strip() if requested not in candidates: return jsonify(error="Invalid output folder."), 400 epochs = epochs_for_workdir(requested) if not epochs: return jsonify(error="No analyzed epochs found in selected output folder."), 400 session["dashboard_workdir"] = requested session["dashboard_epoch"] = max(epochs) boot = current_app.config.get("DASHBOARD_DISCOVERY_BOOT_ID") if boot: session["dashboard_discovery_boot"] = boot clear_experiment_caches() return jsonify(ok=True, workdir=requested, epoch=max(epochs)) # --------------------------------------------------------------------------- # Display helpers # --------------------------------------------------------------------------- def abbrev_middle(text: object, maxlen: int = 30) -> str: """Shorten a string with a middle Unicode ellipsis when longer than ``maxlen``.""" s = "" if text is None else str(text) if len(s) <= maxlen: return s if maxlen < 4: return s[:maxlen] ell = "\u2026" inner = maxlen - len(ell) left = inner // 2 return s[:left] + ell + s[-(inner - left) :] def _cmd_argv_for_nav_display(cmd_parts: list[str]) -> list[str]: """Drop the filesystem path to the cryodrgn entrypoint; show ``cryodrgn ``.""" if not cmd_parts: return [] parts = [str(x) for x in cmd_parts] if len(parts) >= 3 and parts[1] == "-m": mod = parts[2] if mod == "cryodrgn" or mod.startswith("cryodrgn."): return ["cryodrgn", *parts[3:]] base0 = os.path.basename(parts[0]) if base0 == "cryodrgn" or base0.lower().startswith("cryodrgn."): return ["cryodrgn", *parts[1:]] if len(parts) >= 2: base1 = os.path.basename(parts[1]) if base1 == "cryodrgn" or base1.lower().startswith("cryodrgn."): return ["cryodrgn", *parts[2:]] return parts def _abbrev_middle_token(text: str, maxlen: int = 120) -> str: s = "" if text is None else str(text) if len(s) <= maxlen: return s if maxlen < 4: return s[:maxlen] ell = "\u2026" inner = maxlen - len(ell) left = inner // 2 return s[:left] + ell + s[-(inner - left) :] def _argv_four_command_lines(argv: list[str]) -> list[str]: """Format argv as at most four lines for the nav ribbon. Line 1 is ``argv[0:2]`` (so it shows e.g. ``cryodrgn abinit``). Args longer than 120 characters are abbreviated with a middle-ellipsis. """ def _display_join(tokens: list[str]) -> str: return " ".join(_abbrev_middle_token(t) for t in tokens) if not argv: return [] if len(argv) == 1: return [_abbrev_middle_token(argv[0])] if len(argv) == 2: return [_display_join(argv)] head_tokens = argv[0:2] head = _display_join(head_tokens) rest = argv[2:] def _can_break_after(token: str) -> bool: """Allow a line break only after argument values or ``key=value`` pairs.""" if "=" in token: return True return not token.startswith("-") def chunk_weight(chunk: list[str]) -> int: # Use original token lengths (not abbreviated) for balancing. if not chunk: return 0 return sum(len(x) for x in chunk) + max(0, len(chunk) - 1) if len(rest) == 1: return [head, _abbrev_middle_token(rest[0])] if len(rest) == 2: if _can_break_after(rest[0]): return [ head, _abbrev_middle_token(rest[0]), _abbrev_middle_token(rest[1]), ] return [head, _display_join(rest)] # Brute-force two cut points for similar chunk "weight" (rest is small). n = len(rest) avg = chunk_weight(rest) / 3.0 best_score: float | None = None best_i = 1 best_j = n - 1 for i in range(1, n - 1): if not _can_break_after(rest[i - 1]): continue for j in range(i + 1, n): if not _can_break_after(rest[j - 1]): continue c1, c2, c3 = rest[:i], rest[i:j], rest[j:] if not c1 or not c2 or not c3: continue w1 = chunk_weight(c1) w2 = chunk_weight(c2) w3 = chunk_weight(c3) score = (w1 - avg) ** 2 + (w2 - avg) ** 2 + (w3 - avg) ** 2 if best_score is None or score < best_score: best_score = score best_i = i best_j = j if best_score is None: best_i, best_j = 1, n - 1 return [ head, _display_join(rest[:best_i]), _display_join(rest[best_i:best_j]), _display_join(rest[best_j:]), ] def command_builder_template_kwargs( exp: DashboardExperiment | None, ) -> dict[str, object]: """Template variables for ``command_builder.html`` from experiment config.""" if exp is None: return { "default_particles": "", "default_ctf": "", "default_zdim": 8, "default_outdir_abinit": "abinit_run", "default_outdir_train": "train_next", "default_poses": "", "command_builder_schema": COMMAND_BUILDER_SCHEMA, "command_builder_required_field_titles": COMMAND_BUILDER_REQUIRED_FIELD_TITLES, } cfg = exp.train_configs da = cfg.get("dataset_args", {}) or {} ma = cfg.get("model_args", {}) or {} raw_p = da.get("particles") or "" default_particles = raw_p if isinstance(raw_p, str) else str(raw_p) raw_c = da.get("ctf") default_ctf = raw_c if isinstance(raw_c, str) else (str(raw_c) if raw_c else "") try: default_zdim = int(ma.get("zdim", 8)) except (TypeError, ValueError): default_zdim = 8 raw_poses = da.get("poses") if isinstance(raw_poses, str) and raw_poses.strip(): default_poses = raw_poses.strip() else: default_poses = os.path.join(exp.workdir, f"pose.{exp.epoch}.pkl") return { "default_particles": default_particles, "default_ctf": default_ctf, "default_zdim": default_zdim, "default_outdir_abinit": os.path.join(exp.workdir, "abinit_run"), "default_outdir_train": os.path.join(exp.workdir, "train_next"), "default_poses": default_poses, "command_builder_schema": COMMAND_BUILDER_SCHEMA, "command_builder_required_field_titles": COMMAND_BUILDER_REQUIRED_FIELD_TITLES, } # --------------------------------------------------------------------------- # Jinja context processors # --------------------------------------------------------------------------- def inject_meta() -> dict: """Template context with a loaded experiment (default mode).""" e: DashboardExperiment = g.dashboard_exp discovered_workdirs = current_app.config.get("DASHBOARD_DISCOVERED_WORKDIRS", []) discovery_cwd = current_app.config.get("DASHBOARD_DISCOVERY_CWD", os.getcwd()) epochs = epochs_for_workdir(e.workdir) cfg = e.train_configs cmd_list = cfg.get("cmd", []) zdim = cfg.get("model_args", {}).get("zdim", "?") raw_parts = [str(x) for x in cmd_list] if isinstance(cmd_list, list) else [] cmd_parts = _cmd_argv_for_nav_display(raw_parts) if len(cmd_parts) > 1: model_type = cmd_parts[1] elif len(cmd_list) > 1: model_type = cmd_list[1] else: model_type = "unknown" cfg_train_command = shlex.join(cmd_parts) if cmd_parts else "" cfg_cmd_display_lines = ( _argv_four_command_lines(cmd_parts) if cmd_parts else [f"{model_type} z{zdim}"] ) return { "exp_workdir": e.workdir, "exp_epoch": e.epoch, "exp_kmeans": e.kmeans_folder_id, "filter_plot_inds_default": current_app.config["FILTER_PLOT_INDS"] or "", "dashboard_epochs": epochs if epochs else [e.epoch], "cfg_model_type": model_type, "cfg_zdim": zdim, "cfg_train_command": cfg_train_command, "cfg_cmd_display_lines": cfg_cmd_display_lines, "command_builder_only": False, "discovered_workdirs": discovered_workdirs, "discovered_workdir_options": _workdir_options( discovered_workdirs, discovery_cwd ), "selected_workdir": e.workdir, } def inject_meta_command_builder_only() -> dict: """Template context for the command-builder-only launch mode. Falls back to :func:`inject_meta` once a workdir has been selected. """ active_wd = active_workdir(current_app) if active_wd and hasattr(g, "dashboard_exp"): return inject_meta() discovered_workdirs = current_app.config.get("DASHBOARD_DISCOVERED_WORKDIRS", []) discovery_cwd = current_app.config.get("DASHBOARD_DISCOVERY_CWD", os.getcwd()) epochs = epochs_for_workdir(active_wd) if active_wd else [] exp_epoch = resolve_epoch(current_app) if active_wd and epochs else 0 return { "exp_workdir": "", "exp_epoch": exp_epoch, "exp_kmeans": -1, "filter_plot_inds_default": "", "dashboard_epochs": epochs or [0], "cfg_model_type": "cryodrgn", "cfg_zdim": "", "cfg_train_command": "", "cfg_cmd_display_lines": ["No experiment loaded"], "command_builder_only": not bool(active_wd), "discovered_workdirs": discovered_workdirs, "discovered_workdir_options": _workdir_options( discovered_workdirs, discovery_cwd ), "selected_workdir": active_wd or "", } ================================================ FILE: cryodrgn/dashboard/data.py ================================================ """Load heterogeneous-reconstruction outputs for dashboard UIs (mirrors `filter` command).""" from __future__ import annotations import os import re from dataclasses import dataclass, field from typing import Any import numpy as np import pandas as pd import yaml from scipy.spatial import transform from cryodrgn import analysis, utils from cryodrgn.dataset import ImageDataset, TiltSeriesData def list_z_epochs(workdir: str) -> list[int]: """Return sorted epochs with both ``z.{{epoch}}.pkl`` and ``analyze.{{epoch}}/`` under ``workdir``.""" if not os.path.isdir(workdir): return [] out: list[int] = [] for name in os.listdir(workdir): m = re.fullmatch(r"z\.([0-9]+)\.pkl", name) if not m: continue ep = int(m.group(1)) if os.path.isdir(os.path.join(workdir, f"analyze.{ep}")): out.append(ep) return sorted(out) @dataclass class DashboardExperiment: """Everything the dashboard needs for scatter / pair-grid / image preview.""" workdir: str epoch: int kmeans_folder_id: int plot_df: pd.DataFrame all_indices: np.ndarray train_configs: dict[str, Any] particles_path: str datadir: str enc_mode: str kmeans_labels: np.ndarray umap: np.ndarray | None pc: np.ndarray z: np.ndarray _image_dataset: ImageDataset | None = field( default=None, init=False, repr=False, compare=False ) @property def numeric_columns(self) -> list[str]: cols = [ c for c in self.plot_df.select_dtypes(include=[np.number]).columns if c != "index" ] return cols @property def can_preview_particles(self) -> bool: return self.enc_mode != "tilt" def load_experiment( workdir: str, epoch: int = -1, kmeans: int = -1, ) -> DashboardExperiment: train_configs_file = os.path.join(workdir, "config.yaml") if not os.path.isfile(train_configs_file): raise ValueError("Missing config.yaml file in given output folder!") has_z_pkl = any(re.fullmatch(r"z\.[0-9]+\.pkl", fl) for fl in os.listdir(workdir)) if not has_z_pkl: raise NotImplementedError( "Dashboard scatter views need heterogeneous outputs (z.N.pkl)." ) with open(train_configs_file) as f: train_configs = yaml.safe_load(f) if epoch == -1: analyzed = list_z_epochs(workdir) if not analyzed: raise ValueError( "No epochs with analysis outputs — run `cryodrgn analyze` for at least one epoch " f"(need {workdir}/analyze.N/ next to z.N.pkl)." ) epoch = max(analyzed) anlzdir = os.path.join(workdir, f"analyze.{epoch}") if not os.path.isdir(anlzdir): raise ValueError( f"No analysis available for epoch {epoch} — " f"first run `cryodrgn analyze {workdir} {epoch}`" ) z = utils.load_pkl(os.path.join(workdir, f"z.{epoch}.pkl")) ds_args = train_configs["dataset_args"] pose_pkl = ds_args.get("poses") or os.path.join( workdir, f"pose.{epoch}.pkl", ) rot, trans = utils.load_pkl(pose_pkl) ctf_path = ds_args["ctf"] ctf_params = utils.load_pkl(ctf_path) if ctf_path is not None else None enc_mode = train_configs["model_args"].get("encode_mode", "autodec") ind_raw = ds_args["ind"] if isinstance(ind_raw, int): indices = slice(ind_raw) elif ind_raw is not None: indices = utils.load_pkl(ind_raw) else: indices = None imgs_fl = ds_args["particles"] datadir = ds_args.get("datadir") or "" if ctf_params is not None and enc_mode != "tilt": all_indices = np.arange(ctf_params.shape[0]) elif enc_mode == "tilt": pt, _tp = TiltSeriesData.parse_particle_tilt(imgs_fl) all_indices = np.arange(len(pt)) else: all_indices = np.arange(len(ImageDataset(mrcfile=imgs_fl, lazy=True))) if indices is not None: ctf_params = ctf_params[indices, :] if ctf_params is not None else None all_indices = all_indices[indices] if "poses" in ds_args: rot = rot[indices, :, :] trans = trans[indices, :] pc, _ = analysis.run_pca(z) umap = utils.load_pkl(os.path.join(anlzdir, "umap.pkl")) if kmeans == -1: kmeans_dirs = [ d for d in os.listdir(anlzdir) if os.path.isdir(os.path.join(anlzdir, d)) and re.match(r"^kmeans[0-9]+$", d) ] if not kmeans_dirs: raise RuntimeError("No k-means outputs found under the analysis folder.") kmeans_dir = os.path.join(anlzdir, kmeans_dirs[0]) else: kmeans_dir = os.path.join(anlzdir, f"kmeans{kmeans}") if not os.path.isdir(kmeans_dir): raise ValueError(f"No k-means results for k={kmeans}.") km_match = re.search(r"kmeans(\d+)$", os.path.basename(kmeans_dir)) kmeans_folder_id = int(km_match.group(1)) if km_match else kmeans kmeans_lbls = utils.load_pkl(os.path.join(kmeans_dir, "labels.pkl")) znorm = np.sum(z**2, axis=1) ** 0.5 if rot.shape[0] == z.shape[0]: plot_df = analysis.load_dataframe( z=z, pc=pc, euler=transform.Rotation.from_matrix(rot).as_euler("zyz", degrees=True), trans=trans, labels=kmeans_lbls, umap=umap, znorm=znorm, ) if ctf_params is not None: plot_df["df1"] = ctf_params[:, 2] plot_df["df2"] = ctf_params[:, 3] plot_df["dfang"] = ctf_params[:, 4] plot_df["phase"] = ctf_params[:, 8] else: plot_df = analysis.load_dataframe( z=z, pc=pc, labels=kmeans_lbls, umap=umap, znorm=znorm ) return DashboardExperiment( workdir=workdir, epoch=epoch, kmeans_folder_id=kmeans_folder_id, plot_df=plot_df, all_indices=all_indices, train_configs=train_configs, particles_path=imgs_fl, datadir=datadir, enc_mode=enc_mode, kmeans_labels=np.asarray(kmeans_lbls), umap=umap, pc=pc, z=z, ) def particle_image_array(exp: DashboardExperiment, row_index: int) -> np.ndarray: """Return a single 2D real-space image for dataframe row ``row_index``.""" if not exp.can_preview_particles: raise RuntimeError("Particle previews are not supported for tilt-series data.") g = int(exp.all_indices[int(row_index)]) if exp._image_dataset is None: exp._image_dataset = ImageDataset( mrcfile=exp.particles_path, lazy=True, datadir=exp.datadir ) img = exp._image_dataset.src.images(g, as_numpy=True) if img.ndim == 3: img = img[0] return np.asarray(img, dtype=np.float32) ================================================ FILE: cryodrgn/dashboard/explorer_volumes.py ================================================ """On-demand decoder volumes + ChimeraX static PNGs and rotating GIFs for the particle explorer.""" from __future__ import annotations import glob import os import re import secrets import shlex import shutil import subprocess import tempfile import threading import time import numpy as np from cryodrgn.dashboard.data import DashboardExperiment DEFAULT_GIF_FRAMES = 40 DEFAULT_CHIMERAX_PARALLEL = 16 GIF_DURATION_S = 3.0 _VOL_MRC_CACHE: dict[str, dict] = {} _VOL_CACHE_LOCK = threading.Lock() _VOL_CACHE_MAX_ENTRIES = 32 _VOL_CACHE_TTL_S = 7200.0 def _vol_cache_evict_unlocked(token: str) -> None: meta = _VOL_MRC_CACHE.pop(token, None) if meta and meta.get("mrc_dir"): shutil.rmtree(meta["mrc_dir"], ignore_errors=True) def _vol_cache_prune_unlocked() -> None: now = time.monotonic() dead = [ tok for tok, meta in _VOL_MRC_CACHE.items() if now - meta["t0"] > _VOL_CACHE_TTL_S ] for tok in dead: _vol_cache_evict_unlocked(tok) while len(_VOL_MRC_CACHE) >= _VOL_CACHE_MAX_ENTRIES: oldest = min(_VOL_MRC_CACHE.items(), key=lambda kv: kv[1]["t0"])[0] _vol_cache_evict_unlocked(oldest) def _register_vol_mrc_cache( mrc_dir: str, vol_files: list[str], rows: tuple[int, ...] ) -> str: with _VOL_CACHE_LOCK: _vol_cache_prune_unlocked() token = secrets.token_urlsafe(24) _VOL_MRC_CACHE[token] = { "mrc_dir": mrc_dir, "vol_files": list(vol_files), "rows": rows, "t0": time.monotonic(), } return token def volume_cell_gif_from_cache( token: str, cell_index: int, *, rows_expected: tuple[int, ...], gif_frames: int = DEFAULT_GIF_FRAMES, chimerax_cpus: int = DEFAULT_CHIMERAX_PARALLEL, ) -> bytes: """One rotating GIF from a .mrc path kept after :func:`generate_montage_volume_pngs`.""" gif_frames = max(4, min(int(gif_frames), 120)) chimerax_cpus = max(1, min(int(chimerax_cpus), 32)) with _VOL_CACHE_LOCK: meta = _VOL_MRC_CACHE.get(token) if not meta: raise ValueError("Unknown or expired volume cache id.") if time.monotonic() - meta["t0"] > _VOL_CACHE_TTL_S: _vol_cache_evict_unlocked(token) raise ValueError("Volume cache expired. Generate volumes again.") if meta["rows"] != rows_expected: raise ValueError("Montage rows do not match cached volumes.") vfs = meta["vol_files"] if cell_index < 0 or cell_index >= len(vfs): raise ValueError("cell_index out of range for cached volumes.") mrc_path = vfs[cell_index] with tempfile.TemporaryDirectory(prefix="cryodrgn_explorer_gif_") as gif_dir: out_gif = os.path.join(gif_dir, "cell.gif") mrc_to_rotating_gif( mrc_path, out_gif, gif_frames=gif_frames, ncpus=chimerax_cpus, ) with open(out_gif, "rb") as fh: return fh.read() def save_cached_volumes_to_dir( token: str, out_dir: str, *, filename_prefix: str = "volume", ) -> list[str]: """Copy cached decoded ``.mrc`` files to a user-selected folder. Returns absolute output paths in save order. """ if not out_dir: raise ValueError("Choose an output folder.") out_dir = os.path.abspath(out_dir) with _VOL_CACHE_LOCK: meta = _VOL_MRC_CACHE.get(token) if not meta: raise ValueError("Unknown or expired volume cache id.") if time.monotonic() - meta["t0"] > _VOL_CACHE_TTL_S: _vol_cache_evict_unlocked(token) raise ValueError("Volume cache expired. Generate volumes again.") vol_files = list(meta["vol_files"]) if not vol_files: raise ValueError("No cached volumes available to save.") os.makedirs(out_dir, exist_ok=True) saved_paths: list[str] = [] for i, src in enumerate(vol_files, start=1): if not os.path.isfile(src): raise ValueError( "Cached volume files are no longer available. Regenerate first." ) dst = os.path.join(out_dir, f"{filename_prefix}_{i:03d}.mrc") shutil.copy2(src, dst) saved_paths.append(dst) return saved_paths def torch_cuda_available() -> bool: try: import torch return bool(torch.cuda.is_available()) except Exception: return False def chimerax_path() -> str: p = os.environ.get("CHIMERAX_PATH", "").strip() if not p: raise EnvironmentError( "CHIMERAX_PATH is not set. Set it to your ChimeraX executable " "(same as for cryodrgn-experiments pipelines) and restart the dashboard." ) return p def run_chimerax_cmds( cmds: list[str], *, catch_errors: bool = False ) -> tuple[str, str]: """Run ChimeraX offscreen with semicolon-separated commands (see pipelines/tile.py).""" cx = chimerax_path() joined = " ; ".join(cmds) proc = subprocess.run( f"{shlex.quote(cx)} --offscreen --cmd {shlex.quote(joined)}", shell=True, capture_output=True, text=True, ) out, err = proc.stdout or "", proc.stderr or "" if catch_errors and err.strip(): raise RuntimeError(f"ChimeraX stderr:\n{err}\nstdout:\n{out}") if proc.returncode != 0: raise RuntimeError(f"ChimeraX exited with {proc.returncode}.\n{err}\n{out}") return out, err def explorer_volumes_eligible(exp: DashboardExperiment) -> bool: """GPU present, SPA (not tilt), and weights file exists for this epoch.""" if not exp.can_preview_particles: return False if not torch_cuda_available(): return False w = os.path.join(exp.workdir, f"weights.{exp.epoch}.pkl") return os.path.isfile(w) def _config_yaml_path(workdir: str) -> str: y = os.path.join(workdir, "config.yaml") if os.path.isfile(y): return y p = os.path.join(workdir, "config.pkl") if os.path.isfile(p): return p raise FileNotFoundError(f"No config.yaml or config.pkl under {workdir}") def _is_drgnai_config(train_configs: dict) -> bool: return "data_norm_mean" in train_configs def _decode_z_values_classic( exp: DashboardExperiment, z_values: np.ndarray, out_dir: str, device: int = 0, ) -> None: """Decode arbitrary z-values to ``.mrc`` volumes using classic cryoDRGN.""" from cryodrgn import analysis os.makedirs(out_dir, exist_ok=True) zfile = os.path.join(out_dir, "z_values.txt") np.savetxt(zfile, z_values) weights = os.path.join(exp.workdir, f"weights.{exp.epoch}.pkl") cfg = _config_yaml_path(exp.workdir) analysis.gen_volumes( weights, cfg, zfile, out_dir, device=device, Apix=1.0, vol_start_index=1, ) def _drgnai_volume_generator(exp: DashboardExperiment): """Build a DRGN-AI ``VolumeGenerator`` from checkpoint + train config.""" import torch from cryodrgn import models_ai as models from cryodrgn.analysis_drgnai import VolumeGenerator from cryodrgn.lattice import Lattice ckpt_path = os.path.join(exp.workdir, f"weights.{exp.epoch}.pkl") try: checkpoint = torch.load(ckpt_path, map_location="cpu", weights_only=False) except TypeError: checkpoint = torch.load(ckpt_path, map_location="cpu") hypervolume_params = checkpoint["hypervolume_params"] hypervolume = models.HyperVolume(**hypervolume_params) hypervolume.load_state_dict(checkpoint["hypervolume_state_dict"]) hypervolume.eval() device = torch.device("cuda:0" if torch.cuda.is_available() else "cpu") hypervolume.to(device) lattice = Lattice( checkpoint["hypervolume_params"]["resolution"], extent=0.5, device=device, ) zdim = int(checkpoint["hypervolume_params"]["z_dim"]) radius_mask = checkpoint.get("output_mask_radius") tc = exp.train_configs data_norm = ( float(tc.get("data_norm_mean", 0.0)), float(tc.get("data_norm_std", 1.0)), ) vg = VolumeGenerator( hypervolume, lattice, zdim, invert=False, radius_mask=radius_mask, data_norm=data_norm, vol_start_index=1, apix=1.0, ) return vg def _decode_z_values_drgnai( exp: DashboardExperiment, z_values: np.ndarray, out_dir: str, ) -> None: """Decode arbitrary z-values to ``.mrc`` volumes using DRGN-AI.""" os.makedirs(out_dir, exist_ok=True) vg = _drgnai_volume_generator(exp) vg.gen_volumes(out_dir, z_values) def _sorted_vol_mrc_paths(mrc_dir: str, n_take: int) -> list[str]: vol_files = glob.glob(os.path.join(mrc_dir, "vol_*.mrc")) def _vol_index(p: str) -> int: m = re.search(r"vol_(\d+)", os.path.basename(p)) return int(m.group(1)) if m else 0 vol_files.sort(key=_vol_index) if len(vol_files) < n_take: raise RuntimeError( f"Expected {n_take} volumes, found {len(vol_files)} under {mrc_dir}." ) return vol_files[:n_take] def _mpl_retrim_png(out_png: str, dpi: int) -> None: """Re-save ``out_png`` with matplotlib (removes ChimeraX border and pads evenly).""" import matplotlib.pyplot as plt fig, ax = plt.subplots(figsize=(5, 5)) ax.imshow(plt.imread(out_png)) ax.set_xticks([]) ax.set_yticks([]) for s in ax.spines.values(): s.set_visible(False) fig.savefig(out_png, dpi=dpi, bbox_inches="tight", pad_inches=0) plt.close(fig) def _chimerax_render_cmds( mrc_path: str, out_png: str, dpi: int, *, vol_name: str, turn_y: float | None ) -> list[str]: """ChimeraX cmd list rendering a single view (optional Y-axis rotation).""" qvol = shlex.quote(mrc_path) qpng = shlex.quote(out_png) cmds = [ f"open {qvol} name {vol_name} ", "set bgColor white ", "volume center #1", "volume color cornflowerblue", ] if turn_y is not None: cmds.append(f"turn y {turn_y} ") cmds += [f"save {qpng} width {dpi * 5} height {dpi * 5} ", "exit"] return cmds def mrc_to_static_png(mrc_path: str, out_png: str, dpi: int = 100) -> None: """Single ChimeraX view (default camera after ``volume center``) — no rotation.""" cmds = _chimerax_render_cmds(mrc_path, out_png, dpi, vol_name="vol000", turn_y=None) run_chimerax_cmds(cmds, catch_errors=False) _mpl_retrim_png(out_png, dpi) def mrc_to_rotating_gif( mrc_path: str, out_gif: str, *, gif_frames: int = DEFAULT_GIF_FRAMES, ncpus: int = DEFAULT_CHIMERAX_PARALLEL, dpi: int = 100, ) -> None: """ChimeraX renders each rotation frame; assemble an animated GIF (cf. pipelines/tile.py).""" from PIL import Image gif_frames = max(4, int(gif_frames)) ncpus = max(1, int(ncpus)) frame_rots = np.linspace(0, 360, gif_frames, endpoint=False) tmpdir = tempfile.mkdtemp(prefix="cryodrgn_explorer_vol_") try: def one_frame(frame_rot: float) -> tuple[float, str]: png = os.path.join(tmpdir, f"f{frame_rot:.6f}.png") vol_name = f"vol000_frame{frame_rot:.4g}" cmds = _chimerax_render_cmds( mrc_path, png, dpi, vol_name=vol_name, turn_y=float(frame_rot) ) run_chimerax_cmds(cmds, catch_errors=False) _mpl_retrim_png(png, dpi) return frame_rot, png try: from joblib import Parallel, delayed pairs = Parallel(n_jobs=min(ncpus, gif_frames))( delayed(one_frame)(rot) for rot in frame_rots ) except ImportError: pairs = [one_frame(float(rot)) for rot in frame_rots] pairs.sort(key=lambda x: x[0]) paths = [p for _, p in pairs] images = [Image.open(p) for p in paths] frame_ms = max(20, int(GIF_DURATION_S * 1000 / gif_frames)) images[0].save( out_gif, save_all=True, append_images=images[1:], duration=frame_ms, loop=0, ) for im in images: im.close() finally: shutil.rmtree(tmpdir, ignore_errors=True) def _decode_z_values_to_vol_paths( exp: DashboardExperiment, z_values: np.ndarray, mrc_dir: str ) -> list[str]: if _is_drgnai_config(exp.train_configs): _decode_z_values_drgnai(exp, z_values, mrc_dir) else: _decode_z_values_classic(exp, z_values, mrc_dir, device=0) return _sorted_vol_mrc_paths(mrc_dir, len(z_values)) def generate_trajectory_volume_pngs( exp: DashboardExperiment, z_values: np.ndarray, ) -> tuple[list[bytes], str]: """Decode volumes along a z-space trajectory and render ChimeraX static PNGs. ``z_values`` is an ``(n_points, zdim)`` array of z-latent-space coordinates (e.g. from direct interpolation or nearest-neighbor lookup). Returns ``(png_bytes_list, cache_token)``. """ z_values = np.asarray(z_values, dtype=np.float64) if z_values.ndim != 2 or z_values.shape[1] != exp.z.shape[1]: raise ValueError( f"z_values must be (n, {exp.z.shape[1]}); got shape {z_values.shape}" ) mrc_dir = tempfile.mkdtemp(prefix="cryodrgn_trajectory_mrc_") try: vol_files = _decode_z_values_to_vol_paths(exp, z_values, mrc_dir) png_bytes_list: list[bytes] = [] with tempfile.TemporaryDirectory(prefix="cryodrgn_trajectory_png_") as png_dir: for i, vf in enumerate(vol_files): out_png = os.path.join(png_dir, f"cell_{i}.png") mrc_to_static_png(vf, out_png) with open(out_png, "rb") as fh: png_bytes_list.append(fh.read()) token = _register_vol_mrc_cache(mrc_dir, vol_files, ()) return png_bytes_list, token except Exception: shutil.rmtree(mrc_dir, ignore_errors=True) raise def generate_montage_volume_pngs( exp: DashboardExperiment, rows: list[int], ) -> tuple[list[bytes], str]: """Decode volumes for ``rows``, static ChimeraX PNG per cell, and cache .mrc paths. Returns ``(png_bytes_list, cache_token)``. The token is required for :func:`volume_cell_gif_from_cache` so animations reuse the same decoded volumes. """ rows = [int(r) for r in rows] n = len(exp.z) if not rows or any(r < 0 or r >= n for r in rows): raise ValueError("Invalid plot row indices for volume generation.") mrc_dir = tempfile.mkdtemp(prefix="cryodrgn_explorer_mrc_") try: zsel = exp.z[np.asarray(rows, dtype=int)] vol_files = _decode_z_values_to_vol_paths(exp, zsel, mrc_dir) png_bytes_list: list[bytes] = [] with tempfile.TemporaryDirectory(prefix="cryodrgn_explorer_png_") as png_dir: for i, vf in enumerate(vol_files): out_png = os.path.join(png_dir, f"cell_{i}.png") mrc_to_static_png(vf, out_png) with open(out_png, "rb") as fh: png_bytes_list.append(fh.read()) token = _register_vol_mrc_cache(mrc_dir, vol_files, tuple(rows)) return png_bytes_list, token except Exception: shutil.rmtree(mrc_dir, ignore_errors=True) raise ================================================ FILE: cryodrgn/dashboard/mpl_style.py ================================================ """Matplotlib rc settings aligned with https://ezlab.princeton.edu/ (Barlow / Roboto).""" from __future__ import annotations from contextlib import contextmanager import matplotlib.pyplot as plt # Same ordering as ezlab main.css (Barlow first, Roboto second); local fallbacks for Agg. EZLAB_SANS_SERIF = [ "Barlow", "Roboto", "DejaVu Sans", "Helvetica", "Arial", "sans-serif", ] @contextmanager def ezlab_matplotlib_rc(): with plt.rc_context( { "font.family": "sans-serif", "font.sans-serif": EZLAB_SANS_SERIF, } ): yield ================================================ FILE: cryodrgn/dashboard/plots.py ================================================ """Plotly figures for the dashboard; pair grid uses Matplotlib + Seaborn (PNG).""" from __future__ import annotations import io import re from collections.abc import Collection from typing import Any, cast import matplotlib.colors as mcolors import matplotlib.lines as mlines import matplotlib.pyplot as plt import numpy as np import pandas as pd import plotly.graph_objects as go import seaborn as sns from matplotlib.offsetbox import ( AnchoredOffsetbox, DrawingArea, HPacker, TextArea, ) from matplotlib.patches import Rectangle from seaborn.distributions import ( _freedman_diaconis_bins, # type: ignore[attr-defined] ) from seaborn.palettes import blend_palette from seaborn.utils import set_hls_values from cryodrgn import analysis from cryodrgn.dashboard.data import DashboardExperiment from cryodrgn.dashboard.mpl_style import ezlab_matplotlib_rc def _lower_color_series_is_discrete(s: pd.Series) -> bool: """Treat integer / categorical / few whole-valued floats as discrete coloring.""" s = s.dropna() if len(s) == 0: return False if pd.api.types.is_bool_dtype(s): return True if isinstance(s.dtype, pd.CategoricalDtype): return True if pd.api.types.is_integer_dtype(s) and not pd.api.types.is_float_dtype(s): return True if s.dtype == object: return True if pd.api.types.is_float_dtype(s): u = np.unique(s.to_numpy()) if len(u) > 40: return False if len(u) == 0: return False return bool( np.all(np.isfinite(u)) and np.allclose(u, np.round(u), rtol=0, atol=1e-8) ) return False # Pastel blue for upper-triangle scatter (matplotlib). _UPPER_SCATTER_BLUE = "#9ec5e8" # Matches ``base.html`` ``--cream`` (page background). _DASHBOARD_CREAM = "#faf8f4" # Default sequential scale for continuous covariates (Plotly name + Matplotlib cmap). DEFAULT_DASHBOARD_CONTINUOUS_PALETTE = "Viridis" _DASHBOARD_PALETTE_TO_MPL: dict[str, str] = { "Viridis": "viridis", "Plasma": "plasma", "Inferno": "inferno", "Magma": "magma", "Cividis": "cividis", "Turbo": "turbo", } def normalize_continuous_palette(raw: str | None) -> str: """Map a user/API string to a supported Plotly colorscale name.""" if not raw or not isinstance(raw, str): return DEFAULT_DASHBOARD_CONTINUOUS_PALETTE s = raw.strip() for pk in _DASHBOARD_PALETTE_TO_MPL: if pk.lower() == s.lower(): return pk return DEFAULT_DASHBOARD_CONTINUOUS_PALETTE def mpl_cmap_for_palette(plotly_palette: str) -> str: return _DASHBOARD_PALETTE_TO_MPL.get( plotly_palette, _DASHBOARD_PALETTE_TO_MPL[DEFAULT_DASHBOARD_CONTINUOUS_PALETTE], ) # Pair grid: gutter between cells (fraction of average subplot width/height). _PAIR_CELL_WSPACE = 0.06 _PAIR_CELL_HSPACE = 0.06 # Figure margins for the pair subplot block (before ``_refine_pair_grid_right_margin``). _PAIR_GRID_LEFT = 0.035 _PAIR_GRID_TOP = 0.98 _PAIR_GRID_BOTTOM = 0.06 _PAIR_GRID_RIGHT_INITIAL = 0.68 _PAIR_GRID_RIGHT_PLACEHOLDER = 0.712 _UMAP_RE = re.compile(r"(?i)^umap") _PLOTLY_FONT = dict( family="Barlow, Roboto, -apple-system, BlinkMacSystemFont, sans-serif", size=13, ) # --------------------------------------------------------------------------- # Shared helpers # --------------------------------------------------------------------------- def _subsample( df: pd.DataFrame, max_points: int | None, *, seed: int = 0, ) -> tuple[pd.DataFrame, np.ndarray]: """Random subsample of *df*; returns ``(sub_df, original_row_indices)``.""" n = len(df) if max_points is not None and n > max_points: pick = np.random.default_rng(seed).choice( n, size=max_points, replace=False, ) return ( df.iloc[pick].reset_index(drop=True), pick.astype(np.int64, copy=False), ) return df, np.arange(n, dtype=np.int64) def _axes_cell_bboxes(axes: np.ndarray) -> list[dict[str, float]]: """Per-cell axis bounding boxes in figure coordinates (row-major).""" zdim = int(axes.shape[0]) out: list[dict[str, float]] = [] for i in range(zdim): for j in range(zdim): bb = axes[i, j].get_position() out.append( { "x0": float(bb.x0), "y0": float(bb.y0), "x1": float(bb.x1), "y1": float(bb.y1), } ) return out def _plotly_to_json(fig: go.Figure) -> str: sj = fig.to_json() if sj is None: raise RuntimeError("Plotly failed to serialize figure.") return sj def _labels_colors_and_legend_items( values: pd.Series, ) -> tuple[list[str], list[dict[str, str]]]: """Point colors and legend items for k-means-style integer labels.""" codes_arr, uniques = pd.factorize(values, sort=True) codes = np.asarray(codes_arr, dtype=np.int64) pal = list(analysis._get_chimerax_colors(max(len(uniques), 1))) colors: list[str] = [] for code in codes: if int(code) < 0: colors.append("#aab4bf") else: colors.append(pal[int(code) % len(pal)]) items: list[dict[str, str]] = [] for idx, u in enumerate(uniques): if pd.isna(u): continue items.append( { "label": _lower_legend_entry_label("labels", u), "color": pal[idx % len(pal)], } ) if bool(values.isna().any()): items.append({"label": "(missing)", "color": "#aab4bf"}) return colors, items def _continuous_series_stats(values: pd.Series) -> tuple[np.ndarray, float, float]: """Return numeric array plus robust (min,max) bounds for continuous colouring.""" color_num = cast(pd.Series, pd.to_numeric(values, errors="coerce")) cvals = np.asarray(color_num, dtype=np.float64) cfinite = cvals[np.isfinite(cvals)] if cfinite.size == 0: cmin, cmax = 0.0, 1.0 elif np.isclose(cfinite.min(), cfinite.max()): cmin = float(cfinite.min()) - 0.5 cmax = float(cfinite.max()) + 0.5 else: cmin = float(np.min(cfinite)) cmax = float(np.max(cfinite)) return cvals, cmin, cmax # --------------------------------------------------------------------------- # Public API # --------------------------------------------------------------------------- def pair_grid_skeleton_placeholder_layout( zdim: int, ) -> list[dict[str, float]]: """Cell bboxes for the HTML skeleton before the first PNG loads.""" if zdim < 1: return [] with ezlab_matplotlib_rc(): fig, axes = plt.subplots( zdim, zdim, figsize=(4, 4), squeeze=False, ) fig.subplots_adjust( left=_PAIR_GRID_LEFT, right=_PAIR_GRID_RIGHT_PLACEHOLDER, top=_PAIR_GRID_TOP, bottom=_PAIR_GRID_BOTTOM, wspace=_PAIR_CELL_WSPACE, hspace=_PAIR_CELL_HSPACE, ) out = _axes_cell_bboxes(np.asarray(axes)) plt.close(fig) return out def _pair_jointplot_hex_cmap(color: str | None = None): """Same sequential colormap as ``sns.jointplot(..., kind=\"hex\")`` (default ``color``).""" if color is None: color = "C0" color_rgb = mcolors.to_rgb(color) ramp = [set_hls_values(color_rgb, l=val) for val in np.linspace(1, 0, 12)] return blend_palette(ramp, as_cmap=True) def _pair_jointplot_hex_gridsize(x: np.ndarray, y: np.ndarray) -> int: """Match ``sns.jointplot`` hex ``gridsize`` (Freedman–Diaconis, cap 50).""" xb = min(_freedman_diaconis_bins(x), 50) yb = min(_freedman_diaconis_bins(y), 50) return max(int(np.mean([xb, yb])), 1) def _refine_pair_grid_right_margin( fig: plt.Figure, *, grid_side_in: float, left_m: float, top_m: float, bottom_m: float, right_artist, max_gap_inches: float, ) -> None: """Set subplot ``right`` so gap to legend / color bar is at most ``max_gap_inches`` wide.""" h_frac = top_m - bottom_m fig_h = grid_side_in / h_frac for _ in range(2): fig.canvas.draw() renderer = fig.canvas.get_renderer() if hasattr(right_artist, "get_tightbbox"): bb = right_artist.get_tightbbox(renderer) else: bb = right_artist.get_window_extent(renderer) bb_fig = bb.transformed(fig.transFigure.inverted()) x0 = float(bb_fig.x0) fig_w_in = float(fig.get_figwidth()) max_gap_frac = max_gap_inches / fig_w_in eps = 2.0 / (fig.dpi * fig_w_in) right_m2 = x0 - max(max_gap_frac, eps) right_m2 = max(right_m2, left_m + 0.12) right_m2 = min(right_m2, x0 - eps) w_sub = right_m2 - left_m if w_sub <= 0.02: break fig_w_new = grid_side_in / w_sub fig.set_size_inches(fig_w_new, fig_h) fig.subplots_adjust( left=left_m, right=right_m2, top=top_m, bottom=bottom_m, wspace=_PAIR_CELL_WSPACE, hspace=_PAIR_CELL_HSPACE, ) def _pair_lower_triangle_pictogram_da(px: float = 28.0) -> DrawingArea: """4×4 lower-triangle mini-grid (matches dashboard ``picto_lower`` SVG).""" gap = 0.75 inner = max(px - 3 * gap, 1.0) cs = inner / 4.0 da = DrawingArea(px, px, clip=False) lo = "#e8ecf1" hi = "#3d5a80" # Rows bottom → top in figure space (matches SVG rows bottom → top). fills_from_bottom = ( (hi, hi, hi, lo), (hi, hi, lo, lo), (hi, lo, lo, lo), (lo, lo, lo, lo), ) for row in range(4): for col in range(4): x = col * (cs + gap) y = row * (cs + gap) da.add_artist( Rectangle( (x, y), cs, cs, facecolor=fills_from_bottom[row][col], edgecolor="#8899aa", linewidth=0.35, ) ) return da def _lower_legend_covariate_title( lower_color_col: str, exp: DashboardExperiment ) -> str: if lower_color_col == "labels": return f"kmeans{exp.kmeans_folder_id} labels" return lower_color_col def _lower_legend_entry_label(lower_color_col: str, u: Any) -> str: """1-based cluster indices for the ``labels`` (k-means) column.""" if pd.isna(u): return str(u) if lower_color_col == "labels": if isinstance(u, (bool, np.bool_)): return str(u) if isinstance(u, (int, np.integer)): return str(int(u) + 1) if isinstance(u, float) and np.isfinite(u) and u == int(u): return str(int(u) + 1) try: fu = float(u) if np.isfinite(fu) and fu == int(fu): return str(int(fu) + 1) except (TypeError, ValueError): pass return str(u) _EDGE_LABEL_COLOR = "#243b53" def _draw_pair_grid_edge_labels( fig: plt.Figure, axes: np.ndarray, *, zdim: int, left_m: float, top_m: float, bottom_m: float, right_axes: float, fontsize: float, edge_gap: float = 0.008, ) -> None: """Draw ``zdim N`` labels on all four edges of the pair grid.""" right_gap = edge_gap * 0.6 common = dict(fontsize=fontsize, color=_EDGE_LABEL_COLOR, fontweight="bold") # Top edge (skip col 0 to avoid the diagonal). for j in range(1, zdim): bb = axes[0, j].get_position() fig.text( bb.x0 + bb.width / 2.0, top_m + edge_gap, f"zdim {j + 1}", ha="center", va="bottom", **common, ) # Bottom edge (skip the last column to avoid the diagonal). for j in range(zdim - 1): bb = axes[zdim - 1, j].get_position() fig.text( bb.x0 + bb.width / 2.0, bottom_m - edge_gap, f"zdim {j + 1}", ha="center", va="top", **common, ) # Right edge (skip the last row to avoid the diagonal). for i in range(zdim - 1): bb = axes[i, zdim - 1].get_position() fig.text( right_axes + right_gap, bb.y0 + bb.height / 2.0, f"zdim {i + 1}", ha="left", va="center", rotation=270, **common, ) # Left edge (skip the first row to avoid the diagonal). for i in range(1, zdim): bb = axes[i, 0].get_position() fig.text( left_m - edge_gap, bb.y0 + bb.height / 2.0, f"zdim {i + 1}", ha="right", va="center", rotation=90, **common, ) def _draw_pair_grid_diagonal_legends( axes: np.ndarray, *, zdim: int, mpl_cmap: str, diagonal_color_ranges: list[tuple[float, float] | None], label_fontsize: float, ) -> None: """Inset colour-bar + label in the bottom-left of each diagonal panel.""" grad_left, grad_bottom = 0.115, 0.028 grad_width, grad_height = 0.24, 0.044 side_gap = grad_bottom * 0.5 bbox = { "boxstyle": "round,pad=0.16", "facecolor": (250 / 255, 248 / 255, 244 / 255, 0.9), "edgecolor": "none", } for k in range(zdim): ax = axes[k, k] ax.text( grad_left + grad_width / 2.0, 0.10, f"zdim {k + 1}", transform=ax.transAxes, fontsize=max(9.6, label_fontsize * 0.864), color=_EDGE_LABEL_COLOR, fontweight="bold", ha="center", va="bottom", clip_on=True, bbox=bbox, ) zrange = diagonal_color_ranges[k] if zrange is None: continue zmin, zmax = zrange grad_ax = ax.inset_axes( [grad_left, grad_bottom, grad_width, grad_height], transform=ax.transAxes, ) grad = np.linspace(0.0, 1.0, 128, dtype=np.float64).reshape(1, -1) grad_ax.imshow(grad, cmap=mpl_cmap, aspect="auto", origin="lower") grad_ax.set_xticks([]) grad_ax.set_yticks([]) for spine in grad_ax.spines.values(): spine.set_linewidth(0.6) spine.set_color("#6b7c8d") y_mid = grad_bottom + grad_height / 2.0 tick_kwargs = dict( transform=ax.transAxes, fontsize=max(8.4, label_fontsize * 0.672), color=_EDGE_LABEL_COLOR, va="center", clip_on=True, ) ax.text(grad_left - side_gap, y_mid, f"{zmin:.2g}", ha="right", **tick_kwargs) ax.text( grad_left + grad_width + side_gap, y_mid, f"{zmax:.2g}", ha="left", **tick_kwargs, ) def _attach_pair_lower_legend_caption( fig: plt.Figure, leg: Any, covariate_title: str, *, title_fontsize: float = 24.0, ) -> None: """Legend title row: lower-triangle pictogram + covariate name (no ▽ glyph).""" fig.canvas.draw() renderer = fig.canvas.get_renderer() bb_disp = leg.get_window_extent(renderer) bb_fig = bb_disp.transformed(fig.transFigure.inverted()) pict = _pair_lower_triangle_pictogram_da(26.0) text_area = TextArea( f" {covariate_title}", textprops=dict( fontsize=title_fontsize, fontweight="bold", color="#243b53", ), ) pack = HPacker(children=[pict, text_area], align="center", pad=0, sep=2) y_top = min(0.998, float(bb_fig.y1) + 0.014) ab = AnchoredOffsetbox( "lower left", child=pack, frameon=False, bbox_to_anchor=(float(bb_fig.x0), y_top), bbox_transform=fig.transFigure, borderpad=0, ) fig.add_artist(ab) def scatter_json( exp: DashboardExperiment, xcol: str, ycol: str, color_col: str | None, max_points: int | None = 120_000, *, preselect_plot_df_rows: Collection[int] | None = None, use_webgl: bool = True, marker_size: float = 4, continuous_palette: str | None = None, ) -> str: plotly_cs = normalize_continuous_palette(continuous_palette) sub, row_indices = _subsample(exp.plot_df, max_points, seed=0) if color_col and color_col != "none" and color_col in sub.columns: if color_col == "labels": colors, _legend_items = _labels_colors_and_legend_items(sub[color_col]) marker = dict( size=marker_size, opacity=0.35, color=colors, ) else: marker = dict( size=marker_size, opacity=0.35, color=sub[color_col], colorscale=plotly_cs, ) else: marker = dict(size=marker_size, opacity=0.35, color="#4a5568") idx_arr = sub["index"].to_numpy() row_arr = np.asarray(row_indices, dtype=np.int64) n_pts = len(sub) if color_col and color_col != "none" and color_col in sub.columns: disp = np.empty(n_pts, dtype=object) if color_col == "labels": cv = sub[color_col] for i in range(n_pts): disp[i] = _lower_legend_entry_label("labels", cv.iloc[i]) else: color_num = cast(pd.Series, pd.to_numeric(sub[color_col], errors="coerce")) for i in range(n_pts): v = color_num.iloc[i] if pd.isna(v): disp[i] = None else: fv = float(v) disp[i] = fv if np.isfinite(fv) else None customdata = np.column_stack([idx_arr, row_arr, disp]) else: customdata = np.column_stack([idx_arr, row_arr]) # Scattergl can leave Plotly.react() pending on some browsers/GPUs. trace_cls = go.Scattergl if use_webgl else go.Scatter sc = trace_cls( x=sub[xcol], y=sub[ycol], mode="markers", customdata=customdata, hovertemplate="row %{customdata[1]} · index %{customdata[0]}", marker=marker, ) xaxis_kw: dict[str, Any] = dict(title=xcol) yaxis_kw: dict[str, Any] = dict(title=ycol) if _UMAP_RE.match(xcol): xaxis_kw["showticklabels"] = False xaxis_kw["showgrid"] = False if _UMAP_RE.match(ycol): yaxis_kw["showticklabels"] = False yaxis_kw["showgrid"] = False layout_kw: dict[str, Any] = dict( template="plotly_white", paper_bgcolor=_DASHBOARD_CREAM, margin=dict(l=50, r=20, t=16, b=50), title=None, xaxis=xaxis_kw, yaxis=yaxis_kw, dragmode="lasso", uirevision="scatter", font=_PLOTLY_FONT, showlegend=False, ) layout_meta: dict[str, Any] = {} if preselect_plot_df_rows is not None: want = frozenset(int(x) for x in preselect_plot_df_rows) layout_meta["cdrgn_preselected"] = [ int(i) for i in range(len(row_indices)) if int(row_indices[i]) in want ] if color_col and color_col != "none" and color_col in sub.columns: layout_meta["cdrgn_color_mode"] = ( "discrete" if color_col == "labels" else "continuous" ) if layout_meta: layout_kw["meta"] = layout_meta fig = go.Figure(sc) fig.update_layout(**layout_kw) return _plotly_to_json(fig) def scatter3d_z_json( exp: DashboardExperiment, xcol: str, ycol: str, zcol: str, color_col: str | None, max_points: int = 120_000, *, continuous_palette: str | None = None, ) -> str: """Interactive 3D scatter of three latent ``z*`` columns.""" plotly_cs = normalize_continuous_palette(continuous_palette) df = exp.plot_df z_allowed = {f"z{i}" for i in range(int(exp.z.shape[1]))} for c in (xcol, ycol, zcol): if c not in z_allowed: raise ValueError(f"Axis {c!r} is not a latent dimension for this run.") if c not in df.columns: raise ValueError(f"Missing column {c!r} in analysis table.") if len({xcol, ycol, zcol}) < 3: raise ValueError("Choose three distinct latent axes.") sub, row_indices = _subsample(df, max_points, seed=1) legend_meta: dict[str, Any] | None = None if color_col and color_col != "none" and color_col in sub.columns: if color_col == "labels": colors, items = _labels_colors_and_legend_items(sub[color_col]) marker = dict( size=0.75, opacity=0.4, color=colors, ) legend_meta = { "type": "discrete", "title": "k-means labels", "items": items, } else: _cvals, cmin, cmax = _continuous_series_stats(sub[color_col]) marker = dict( size=0.75, opacity=0.4, color=sub[color_col], colorscale=plotly_cs, ) legend_meta = { "type": "continuous", "title": color_col, "min": cmin, "max": cmax, } else: marker = dict(size=0.75, opacity=0.4, color="#4a5568") customdata = np.column_stack( [sub["index"].to_numpy(), row_indices], ) sc = go.Scatter3d( x=sub[xcol], y=sub[ycol], z=sub[zcol], mode="markers", customdata=customdata, hovertemplate="row %{customdata[1]} · index %{customdata[0]}", marker=marker, ) transparent = "rgba(0,0,0,0)" fig = go.Figure(sc) fig.update_layout( template="plotly_white", autosize=True, paper_bgcolor=_DASHBOARD_CREAM, margin=dict(l=0, r=0, t=0, b=0), scene=dict( xaxis_title=xcol, yaxis_title=ycol, zaxis_title=zcol, aspectmode="data", bgcolor="rgba(250,248,244,0.95)", xaxis=dict(backgroundcolor=transparent), yaxis=dict(backgroundcolor=transparent), zaxis=dict(backgroundcolor=transparent), ), uirevision="scatter3d_z", font=_PLOTLY_FONT, meta={"cdrgn_color_legend": legend_meta}, ) return _plotly_to_json(fig) def scatter3d_z_preview_png( exp: DashboardExperiment, xcol: str, ycol: str, zcol: str, color_col: str | None, max_points: int = 120_000, *, continuous_palette: str | None = None, dpi: int = 100, elev: float = 22.0, azim: float = -65.0, ) -> bytes: """Matplotlib 3D scatter PNG using the same subsample/colouring rules as ``scatter3d_z_json``. Used for dashboard GIF capture where headless browsers often fail to composite WebGL. """ plotly_cs = normalize_continuous_palette(continuous_palette) mpl_cmap_name = mpl_cmap_for_palette(plotly_cs) df = exp.plot_df z_allowed = {f"z{i}" for i in range(int(exp.z.shape[1]))} for c in (xcol, ycol, zcol): if c not in z_allowed: raise ValueError(f"Axis {c!r} is not a latent dimension for this run.") if c not in df.columns: raise ValueError(f"Missing column {c!r} in analysis table.") if len({xcol, ycol, zcol}) < 3: raise ValueError("Choose three distinct latent axes.") sub, _row_indices = _subsample(df, max_points, seed=1) xs = sub[xcol].to_numpy(dtype=np.float64) ys = sub[ycol].to_numpy(dtype=np.float64) zs = sub[zcol].to_numpy(dtype=np.float64) with ezlab_matplotlib_rc(): fig = plt.figure(figsize=(5.2, 4.6), facecolor=_DASHBOARD_CREAM) ax = fig.add_subplot(111, projection="3d", facecolor=_DASHBOARD_CREAM) if color_col and color_col != "none" and color_col in sub.columns: if color_col == "labels": colors, _legend_items = _labels_colors_and_legend_items(sub[color_col]) ax.scatter( xs, ys, zs, c=colors, s=0.8, alpha=0.1, linewidths=0, depthshade=True, ) else: cvals, cmin, cmax = _continuous_series_stats(sub[color_col]) norm = mcolors.Normalize(vmin=cmin, vmax=cmax) cmap = plt.get_cmap(mpl_cmap_name) cplot = np.where(np.isfinite(cvals), cvals, 0.5 * (cmin + cmax)) m = ax.scatter( xs, ys, zs, c=cplot, s=0.8, cmap=cmap, norm=norm, alpha=0.1, linewidths=0, depthshade=True, ) fig.colorbar(m, ax=ax, shrink=0.5, pad=0.12, label=color_col) else: ax.scatter( xs, ys, zs, c="#4a5568", s=0.8, alpha=0.1, linewidths=0, depthshade=True, ) ax.set_xlabel(xcol, fontsize=10) ax.set_ylabel(ycol, fontsize=10) ax.set_zlabel(zcol, fontsize=10) ax.tick_params(axis="both", labelsize=7) ax.view_init(elev=float(elev), azim=float(azim)) fig.tight_layout(pad=0.6) buf = io.BytesIO() fig.savefig( buf, format="png", dpi=dpi, facecolor=_DASHBOARD_CREAM, bbox_inches="tight", ) plt.close(fig) return buf.getvalue() def pair_grid_png( exp: DashboardExperiment, lower_color_col: str, diagonal_emb: str, upper_style: str, dpi: int = 120, *, continuous_palette: str | None = None, ) -> tuple[bytes, list[dict[str, float]]]: """z_dim × z_dim Matplotlib grid (square cells); upper hex matches ``sns.jointplot(..., kind=\"hex\")``. Returns PNG bytes and per-cell axis bboxes in figure coordinates (for HTML overlay alignment). """ mpl_cmap = mpl_cmap_for_palette(normalize_continuous_palette(continuous_palette)) df = exp.plot_df zdim = int(exp.z.shape[1]) zcols = [f"z{i}" for i in range(zdim)] for c in zcols: if c not in df.columns: raise ValueError(f"Missing latent column {c} in analysis table.") if lower_color_col not in df.columns: raise ValueError(f"Unknown color column: {lower_color_col}") raw_color = df[lower_color_col] discrete = _lower_color_series_is_discrete(raw_color) pal: list[str] = [] uniques: np.ndarray | pd.Index = np.array([]) codes: np.ndarray | None = None point_colors: list[str] | None = None cvals_plot: np.ndarray | None = None cmin: float | None = None cmax: float | None = None if discrete: codes_arr, uniques = pd.factorize(raw_color, sort=True) codes = np.asarray(codes_arr, dtype=np.int64) if len(uniques) == 0: raise ValueError( f"Lower-triangle color column `{lower_color_col}` has no values." ) pal = list(analysis._get_chimerax_colors(max(len(uniques), 1))) point_colors = [ "#aab4bf" if int(c) < 0 else pal[int(c) % len(pal)] for c in codes ] else: if bool(pd.to_numeric(raw_color, errors="coerce").isna().all()): raise ValueError( f"Lower-triangle color column `{lower_color_col}` has no numeric values." ) cvals, cmin, cmax = _continuous_series_stats(raw_color) cvals_plot = np.where(np.isfinite(cvals), cvals, 0.5 * (cmin + cmax)) emb = (diagonal_emb or "pc").lower() if emb == "umap": if exp.umap is None or "UMAP1" not in df.columns or "UMAP2" not in df.columns: raise ValueError("UMAP embedding is not available for this run.") emb_x = df["UMAP1"].to_numpy(dtype=np.float64) emb_y = df["UMAP2"].to_numpy(dtype=np.float64) elif emb == "pc": if "PC1" not in df.columns or "PC2" not in df.columns: raise ValueError("PCA components PC1/PC2 are not available.") emb_x = df["PC1"].to_numpy(dtype=np.float64) emb_y = df["PC2"].to_numpy(dtype=np.float64) else: raise ValueError("diagonal_emb must be 'pc' or 'umap'.") upper = (upper_style or "scatter").lower() if upper not in ("scatter", "hex"): raise ValueError("upper_style must be 'scatter' or 'hex'.") n_pts = len(df) with ezlab_matplotlib_rc(): hex_cmap = _pair_jointplot_hex_cmap() inch_per = max(2.35, min(2.85, 11.0 / max(zdim, 1))) left_m = _PAIR_GRID_LEFT # Reserve extra headroom for enlarged top edge labels. top_m = min(_PAIR_GRID_TOP, 0.955) bottom_m = _PAIR_GRID_BOTTOM # Subplot grid right edge (legend / vertical color bar sit to the right). right_axes = _PAIR_GRID_RIGHT_INITIAL legend_handles: list[mlines.Line2D] | None = None if discrete: legend_handles = [] for idx, u in enumerate(uniques): if pd.isna(u): continue legend_handles.append( mlines.Line2D( [0], [0], marker="o", color="w", label=_lower_legend_entry_label(lower_color_col, u), markerfacecolor=pal[idx % len(pal)], markersize=16.5, linestyle="None", ) ) if bool(raw_color.isna().any()): legend_handles.append( mlines.Line2D( [0], [0], marker="o", color="w", label="(missing)", markerfacecolor="#aab4bf", markersize=16.5, linestyle="None", ) ) # Square axes region; reserve a strip on the right for legend or color bar. w_frac = right_axes - left_m h_frac = top_m - bottom_m grid_side_in = inch_per * zdim fig_w = grid_side_in / w_frac fig_h = grid_side_in / h_frac with sns.axes_style( "white", rc={ "axes.facecolor": _DASHBOARD_CREAM, "figure.facecolor": _DASHBOARD_CREAM, }, ): fig, axes = plt.subplots( zdim, zdim, figsize=(fig_w, fig_h), squeeze=False, constrained_layout=False, ) fig.patch.set_facecolor(_DASHBOARD_CREAM) lower_cbar_mappable = None diagonal_color_ranges: list[tuple[float, float] | None] = [None] * zdim for i in range(zdim): for j in range(zdim): ax = axes[i, j] xi = df[zcols[j]].to_numpy(dtype=np.float64) yi = df[zcols[i]].to_numpy(dtype=np.float64) if i == j: zi = df[zcols[i]].to_numpy(dtype=np.float64) zmask = np.isfinite(zi) if np.any(zmask): zmin = float(np.min(zi[zmask])) zmax = float(np.max(zi[zmask])) if zmax <= zmin: zmax = zmin + 1e-9 diagonal_color_ranges[i] = (zmin, zmax) ax.scatter( emb_x, emb_y, c=zi, cmap=mpl_cmap, s=2, alpha=0.55, linewidths=0, rasterized=True, ) elif i < j: if upper == "hex": mxy = np.isfinite(xi) & np.isfinite(yi) xh, yh = xi[mxy], yi[mxy] if xh.size == 0: pass else: try: gs = _pair_jointplot_hex_gridsize(xh, yh) ax.hexbin(xh, yh, gridsize=gs, cmap=hex_cmap) except ZeroDivisionError: ax.hexbin( xh, yh, gridsize=int( np.clip(22 + np.sqrt(max(n_pts, 1)), 30, 75) ), cmap=hex_cmap, mincnt=1, ) else: ax.scatter( xi, yi, c=_UPPER_SCATTER_BLUE, s=1.2, alpha=0.05, linewidths=0, rasterized=True, ) else: if discrete: assert point_colors is not None ax.scatter( xi, yi, c=point_colors, s=2.5, alpha=0.2, linewidths=0, rasterized=True, ) else: assert ( cvals_plot is not None and cmin is not None and cmax is not None ) sc = ax.scatter( xi, yi, c=cvals_plot, cmap=mpl_cmap, vmin=cmin, vmax=cmax, s=2.5, alpha=0.2, linewidths=0, rasterized=True, ) if lower_cbar_mappable is None: lower_cbar_mappable = sc ax.set_xticks([]) ax.set_yticks([]) # Equal data aspect without shrinking panels unevenly (``box`` gives ragged cell sizes). ax.set_aspect("equal", adjustable="datalim") ax.set_box_aspect(1) ax.set_facecolor(_DASHBOARD_CREAM) is_diag = i == j for spine in ax.spines.values(): spine.set_linewidth(2.1 if is_diag else 1.05) spine.set_color("#334e68" if is_diag else "#5a6b7a") fig.subplots_adjust( left=left_m, right=right_axes, top=top_m, bottom=bottom_m, wspace=_PAIR_CELL_WSPACE, hspace=_PAIR_CELL_HSPACE, ) max_side_gap_in = inch_per / 6.0 leg = None # Use realized axes extents for vertical alignment (matches the visible plotting region). top_bb = axes[0, 0].get_position() bot_bb = axes[zdim - 1, 0].get_position() _plot_center_y_fig = (bot_bb.y0 + top_bb.y1) / 2.0 # Center the main legend in the right-side free strip. _legend_x_fig = right_axes + (1.0 - right_axes) * 0.5 if discrete and legend_handles is not None: leg = fig.legend( handles=legend_handles, loc="center", bbox_to_anchor=(_legend_x_fig, _plot_center_y_fig), bbox_transform=fig.transFigure, ncol=2, frameon=True, fancybox=False, fontsize=22.5, borderaxespad=0.2, columnspacing=1.5, handletextpad=0.65, ) leg.get_frame().set_linewidth(0.8) leg.get_frame().set_edgecolor("#8899aa") leg.get_frame().set_facecolor(_DASHBOARD_CREAM) _refine_pair_grid_right_margin( fig, grid_side_in=grid_side_in, left_m=left_m, top_m=top_m, bottom_m=bottom_m, right_artist=leg, max_gap_inches=max_side_gap_in, ) _attach_pair_lower_legend_caption( fig, leg, _lower_legend_covariate_title(lower_color_col, exp), title_fontsize=24.0, ) if not discrete and lower_cbar_mappable is not None: flat_ax = list(axes.ravel()) cb = fig.colorbar( lower_cbar_mappable, ax=flat_ax, orientation="vertical", fraction=0.04, pad=0.03, aspect=22, shrink=1.0, anchor=(0.5, 0.5), ) cb.ax.tick_params(labelsize=22.5, length=4, pad=2) cb.ax.set_facecolor(_DASHBOARD_CREAM) cb.set_label( _lower_legend_covariate_title(lower_color_col, exp), fontsize=24, rotation=270, labelpad=28, ) _refine_pair_grid_right_margin( fig, grid_side_in=grid_side_in, left_m=left_m, top_m=top_m, bottom_m=bottom_m, right_artist=cb.ax, max_gap_inches=max_side_gap_in, ) label_fs = max(11.0, min(16.0, 4.9 * inch_per / 3.05)) _draw_pair_grid_edge_labels( fig, axes, zdim=zdim, left_m=left_m, top_m=top_m, bottom_m=bottom_m, right_axes=right_axes, fontsize=label_fs * 1.5, ) _draw_pair_grid_diagonal_legends( axes, zdim=zdim, mpl_cmap=mpl_cmap, diagonal_color_ranges=diagonal_color_ranges, label_fontsize=label_fs, ) cell_layout = _axes_cell_bboxes(np.asarray(axes)) buf = io.BytesIO() # Full figure bbox (no tight crop) so figure fractions match PNG pixels for the overlay. fig.savefig( buf, format="png", dpi=dpi, facecolor=_DASHBOARD_CREAM, edgecolor="none", pad_inches=0, ) plt.close(fig) buf.seek(0) return buf.getvalue(), cell_layout ================================================ FILE: cryodrgn/dashboard/preload.py ================================================ """Particle-thumbnail sampling, encoding, and montage helpers. These feed the explorer's preview montage, the hover pre-load cache, and the trajectory nearest-neighbor insets. Kept separate from :mod:`app` so each helper is a pure function over a :class:`DashboardExperiment`. """ from __future__ import annotations import base64 import io import logging import os from typing import Iterable import matplotlib.pyplot as plt import numpy as np from cryodrgn.dashboard.data import DashboardExperiment, particle_image_array from cryodrgn.dashboard.mpl_style import ezlab_matplotlib_rc logger = logging.getLogger(__name__) def encode_particle_batch( mrcfile: str, datadir: str | None, global_indices: Iterable[int], max_px: int, ) -> list[str]: """Load and encode particles as base64 JPEGs for a ``ProcessPoolExecutor`` worker. All imports are local so the function is self-contained after fork. """ import base64 as _b64 import io as _io import numpy as _np from PIL import Image as PILImage from cryodrgn.dataset import ImageDataset ds = ImageDataset(mrcfile=mrcfile, lazy=True, datadir=datadir) out: list[str] = [] for gidx in global_indices: raw = ds.src.images(gidx, as_numpy=True) if raw.ndim == 3: raw = raw[0] arr = _np.asarray(raw, dtype=_np.float32) lo, hi = _np.percentile(arr, (2, 98)) u8 = (_np.clip((arr - lo) / (hi - lo + 1e-9), 0, 1) * 255).astype(_np.uint8) pil = PILImage.fromarray(u8, mode="L") if max(pil.size) > max_px: pil = pil.resize((max_px, max_px), PILImage.LANCZOS) buf = _io.BytesIO() pil.save(buf, format="JPEG", quality=85) out.append(_b64.b64encode(buf.getvalue()).decode("ascii")) return out def montage_bytes(exp: DashboardExperiment, row_indices: list[int]) -> bytes: """Up-to-5x5 PNG montage of particles for ``row_indices`` (empty = hint image).""" rows = [int(r) for r in row_indices[:25]] with ezlab_matplotlib_rc(): if not rows: fig, ax = plt.subplots(figsize=(4, 4)) ax.text( 0.5, 0.5, "Hover points to preview particles", ha="center", va="center" ) ax.axis("off") buf = io.BytesIO() fig.savefig(buf, format="png", bbox_inches="tight") plt.close(fig) buf.seek(0) return buf.getvalue() imgs = [particle_image_array(exp, r) for r in rows] n = len(imgs) ncol = int(np.ceil(n**0.5)) nrow = int(np.ceil(n / ncol)) fig, axes = plt.subplots(nrow, ncol, figsize=(1.8 * ncol, 1.8 * nrow)) axes_flat = np.atleast_1d(axes).ravel() for ax in axes_flat[n:]: ax.axis("off") for i, img in enumerate(imgs): ax = axes_flat[i] lo, hi = np.percentile(img, (2, 98)) disp = np.clip((img - lo) / (hi - lo + 1e-9), 0, 1) ax.imshow(disp, cmap="gray") ax.set_title(f"idx {int(exp.plot_df.iloc[rows[i]]['index'])}", fontsize=8) ax.axis("off") plt.tight_layout() buf = io.BytesIO() fig.savefig(buf, format="png", bbox_inches="tight", dpi=120) plt.close(fig) buf.seek(0) return buf.getvalue() def particle_thumbnail_b64_from_row( exp: DashboardExperiment, row_index: int, max_side: int = 72 ) -> str | None: """Small greyscale JPEG (base64) for trajectory NN inset previews.""" if not exp.can_preview_particles: return None try: from PIL import Image img = particle_image_array(exp, int(row_index)) lo, hi = np.percentile(img, (2, 98)) u8 = (np.clip((img - lo) / (hi - lo + 1e-9), 0, 1) * 255).astype(np.uint8) pil = Image.fromarray(u8, mode="L") w, h = pil.size s = max(w, h) if s > max_side: scale = max_side / float(s) pil = pil.resize( (max(1, int(w * scale)), max(1, int(h * scale))), Image.LANCZOS, ) buf = io.BytesIO() pil.save(buf, format="JPEG", quality=88) return base64.standard_b64encode(buf.getvalue()).decode("ascii") except Exception: logger.debug("particle thumbnail encode failed", exc_info=True) return None def _stratified_xy_row_indices( coords: np.ndarray, rng: np.random.Generator, total_k: int, ) -> set[int]: """Mix: random + far-from-reference-centroids + large NN distance (``total_k`` picks).""" from scipy.spatial import cKDTree from scipy.spatial.distance import cdist as _cdist m = int(coords.shape[0]) if m == 0: return set() total_k = min(m, total_k) k_random = total_k * 2 // 3 k_mean = total_k // 6 random_rows = set(rng.choice(m, size=min(k_random, m), replace=False).tolist()) n_ref = min(m, 500) ref_coords = coords[rng.choice(m, size=n_ref, replace=False)] avg_dists = np.zeros(m) batch = 20_000 for start in range(0, m, batch): avg_dists[start : start + batch] = _cdist( coords[start : start + batch], ref_coords, ).mean(axis=1) mean_rows: set[int] = set() for idx in np.argsort(-avg_dists): if len(mean_rows) >= k_mean: break r = int(idx) if r not in random_rows: mean_rows.add(r) tree = cKDTree(coords) nn_dists = tree.query(coords, k=2)[0][:, 1] k_nn = max(0, total_k - k_random - len(mean_rows)) excluded = random_rows | mean_rows nn_rows: set[int] = set() for idx in np.argsort(-nn_dists): if len(nn_rows) >= k_nn: break r = int(idx) if r not in excluded: nn_rows.add(r) return random_rows | mean_rows | nn_rows def sample_plot_df_rows_for_preload( exp: DashboardExperiment, xcol: str, ycol: str, *, restrict_to_rows: list[int] | None = None, ) -> tuple[list[int], list[int]]: """Pick up to 5k plot_df rows for thumbnail preload (random + spread-out in XY). If ``restrict_to_rows`` is set, only those plot_df indices are eligible. Returns ``(plot_df_rows, dataset_indices)`` sorted by dataset index. """ n = len(exp.plot_df) coords_full = exp.plot_df[[xcol, ycol]].values.astype(np.float64) rng = np.random.default_rng(42) if restrict_to_rows is not None: sub_idx = sorted({int(r) for r in restrict_to_rows if 0 <= int(r) < n}) if not sub_idx: return [], [] coords = coords_full[np.array(sub_idx, dtype=int)] inv_map = sub_idx else: coords = coords_full inv_map = list(range(n)) local_sel = _stratified_xy_row_indices(coords, rng, min(len(coords), 5000)) plot_rows_set = {inv_map[i] for i in local_sel} pairs = sorted( ((r, int(exp.all_indices[r])) for r in plot_rows_set), key=lambda p: p[1], ) return [p[0] for p in pairs], [p[1] for p in pairs] def _preload_cache_time_estimate_bounds(cpus: int) -> tuple[int, int]: """Rough wall-clock range (seconds) for caching up to 5k 96px JPEG thumbs. Scales inversely with ``cpus`` (preload worker count), anchored at ~20–30s with 4 cores (empirical). I/O and fixed overhead keep a modest floor at high core counts. """ cpus = max(1, int(cpus)) low = max(8, int(round(20 * 4 / cpus))) high = max(max(18, low + 6), int(round(30 * 4 / cpus))) return low, high def format_preload_cache_time_hint(cpus: int) -> str: lo, hi = _preload_cache_time_estimate_bounds(cpus) cpus = max(1, int(cpus)) span = f"~{lo}s" if lo == hi else f"~{lo}\u2013{hi}s" cword = "core" if cpus == 1 else "cores" return f"{span} for {cpus} {cword}" def load_plot_df_rows_from_plot_inds_file( exp: DashboardExperiment, plot_inds_path: str | None ) -> list[int]: """Map ``--plot-inds`` pickle dataset indices to ``plot_df`` rows. Returns ``[]`` when the path is empty, missing, or errors on load. """ from cryodrgn import utils from cryodrgn.dashboard.trajectory import plot_df_rows_for_dataset_indices path = (plot_inds_path or "").strip() if not path or not os.path.isfile(path): return [] try: pre = utils.load_pkl(path) return plot_df_rows_for_dataset_indices(exp, np.asarray(pre)) except Exception as err: logger.warning("Could not load plot-inds from %s: %s", path, err) return [] ================================================ FILE: cryodrgn/dashboard/templates/base.html ================================================ {% block title %}cryoDRGN dashboard{% endblock %} {# Match E.Z. Lab (https://ezlab.princeton.edu/) — Barlow + Roboto in main.css #} {% block head %}{% endblock %}
{% block content %}{% endblock %}
================================================ FILE: cryodrgn/dashboard/templates/command_builder.html ================================================ {% extends "base.html" %} {% block title %}Command builder · cryoDRGN{% endblock %} {% block nav_page_title %}Command builder{% endblock %} {% block head %} {% endblock %} {% block content %} {% macro title_attr(text) -%} {%- if text %} title="{{ text|e }}"{% endif -%} {%- endmacro %} {% macro schema_arg_title(a) -%} {%- if a.help -%}{{ a.help }}{%- endif -%} {%- endmacro %} {% macro ctf_row_title(field_id) -%} {%- set h = command_builder_required_field_titles.get(field_id) -%} {%- if h and default_ctf %} title="{{ (h ~ ' · ' ~ default_ctf)|trim|e }}" {%- elif h %} title="{{ h|e }}" {%- elif default_ctf %} title="{{ default_ctf|e }}" {%- endif -%} {%- endmacro %} {% macro render_cmd_arg(a) %} {% set st = schema_arg_title(a)|trim %} {% if a.w == 'flag_true' %} {% elif a.w == 'flag_false' %} {% elif a.w == 'no_amp' %} {% elif a.w == 'norm2' %} {% elif a.w == 'select' %} {% set default_choice = a.default if a.default is defined else (a.choices[0] if a.choices else '') %} {{ a.cli[0] }}
{% for c in a.choices %} {% set rid = a.id ~ '_' ~ loop.index0 %} {% endfor %}
{% elif a.w == 'number' %} {% else %} {% endif %} {% endmacro %} {% macro render_dataset_fieldset(cmd_key, datadir_id) %} {% set ds = (command_builder_schema[cmd_key] | selectattr('title', 'equalto', 'Dataset loading') | list | first) %}
Dataset loading {% if ds and ds.args %}
{% for a in ds.args if a.w in ['flag_true', 'flag_false'] %} {{ render_cmd_arg(a) }} {% endfor %}
{% for a in ds.args if a.w not in ['flag_true', 'flag_false'] %} {{ render_cmd_arg(a) }} {% endfor %} {% endif %}
{% endmacro %}

Pick a primary reconstruction command. The line below lists required arguments plus options you actually set (empty fields and CLI defaults are omitted).

Required
{{ render_dataset_fieldset('abinit', 'ab_datadir') }}
{% for group in command_builder_schema['abinit'] %} {% if group.title != 'Dataset loading' %}
{{ group.title }} {% for a in group.args %} {{ render_cmd_arg(a) }} {% endfor %}
{% endif %} {% endfor %}
Required
{{ render_dataset_fieldset('train_vae', 'vae_datadir') }}
{% for group in command_builder_schema['train_vae'] %} {% if group.title != 'Dataset loading' %}
{{ group.title }} {% for a in group.args %} {{ render_cmd_arg(a) }} {% endfor %}
{% endif %} {% endfor %}
Required
{{ render_dataset_fieldset('train_nn', 'nn_datadir') }}
{% for group in command_builder_schema['train_nn'] %} {% if group.title != 'Dataset loading' %}
{{ group.title }} {% for a in group.args %} {{ render_cmd_arg(a) }} {% endfor %}
{% endif %} {% endfor %}
Required
{{ render_dataset_fieldset('train_dec', 'dec_datadir') }}
{% for group in command_builder_schema['train_dec'] %} {% if group.title != 'Dataset loading' %}
{{ group.title }} {% for a in group.args %} {{ render_cmd_arg(a) }} {% endfor %}
{% endif %} {% endfor %}
Command
cryodrgn abinit …

This page does not run training — copy the line into your shell or job script.

{% endblock %} ================================================ FILE: cryodrgn/dashboard/templates/index.html ================================================ {% extends "base.html" %} {% block title %}cryoDRGN dashboard{% endblock %} {% block head %} {% endblock %} {% block content %}
{% set explorer_active = can_images and not command_builder_only %} {% set pair_active = not command_builder_only %} {% set latent3d_active = (zdim >= 3) and (not command_builder_only) %} {% set trajectory_active = show_trajectory_creator and not command_builder_only %} {% set any_inactive = (not explorer_active) or (not pair_active) or (not latent3d_active) or (not trajectory_active) %} {# Active interfaces first #} {% if explorer_active %}

Particle explorer

Plot dataset particles by model outputs such as z-latent-space dimensions or analysis covariates such as UMAP embeddings.

Use lasso selection to write --ind .pkl files, and optionally view dataset images or volume reconstructions for each particle.

{% endif %} {% if pair_active %}

Pair-plot generator

Grid of scatters across latent dimensions and embeddings (PCA / UMAP on the diagonal when available).

{% endif %} {% if latent3d_active %}

3D visualizer

Interactive 3D scatter of three latent axes, with optional color from analysis columns when you have at least three z dimensions.

{% endif %}

Command builder

Compose a cryodrgn command you can copy and paste for tools such as abinit and train_vae — required args plus only the options you fill in.

{% if trajectory_active %}

Trajectory creator

Draw a line through the latent scatter to generate volumes along a trajectory — direct interpolation or nearest-neighbor mode — with ChimeraX previews.

{% endif %} {# Inactive interfaces start on next row #} {% if any_inactive %} {% endif %} {% if not explorer_active %}
Inactive

Particle explorer

Plot dataset particles by model outputs such as z-latent-space dimensions or analysis covariates such as UMAP embeddings.

Use lasso selection to write --ind .pkl files. {% if command_builder_only %}

Activate this interface by running cryodrgn dashboard <outdir>.

{% else %}

Activate this interface by loading an output directory with single-particle image previews.

{% endif %}
{% endif %} {% if not pair_active %}
Inactive

Pair-plot generator

Grid of scatters across latent dimensions and embeddings (PCA / UMAP on the diagonal when available).

Activate this interface by running cryodrgn dashboard <outdir>.

{% endif %} {% if not latent3d_active %}
Inactive

3D visualizer

Interactive 3D scatter of three latent axes, with optional color from analysis columns when you have at least three z dimensions.

{% if command_builder_only %}

Activate this interface by running cryodrgn dashboard <outdir>.

{% else %}

Activate this interface by loading a run with at least three latent dimensions (current: {{ zdim }}).

{% endif %}
{% endif %} {% if not trajectory_active %}
Inactive

Trajectory creator

Draw a line through the latent scatter to generate volumes along a trajectory — direct interpolation or nearest-neighbor mode — with ChimeraX previews.

{% if command_builder_only %}

Activate this interface by running cryodrgn dashboard <outdir>.

{% else %}

Activate this interface by using a CUDA-enabled machine and loading a run with model weights for the selected epoch.

{% endif %}
{% endif %}
{% endblock %} ================================================ FILE: cryodrgn/dashboard/templates/latent_3d.html ================================================ {% extends "base.html" %} {% block title %}3-D Latent Space Visualizer · cryoDRGN{% endblock %} {% block nav_page_title %}3D visualizer{% endblock %} {% block head %} {% endblock %} {% block content %}

Each point is a particle in the space of three latent coordinates you choose. Optional color encodes another quantity from the analysis table.

Latent axes

Pick three different coordinates (z0, z1, …). The plot uses WebGL — “Rendering…” appears in the plot area while data loads.

Color scale

Optional point color from the analysis table (same idea as the 2D scatter view).

Rendering…
Palette (continuous color)
{% endblock %} ================================================ FILE: cryodrgn/dashboard/templates/no_images.html ================================================ {% extends "base.html" %} {% block title %}Thumbnails unavailable · cryoDRGN{% endblock %} {% block nav_page_title %}No particle thumbnails{% endblock %} {% block content %}

{{ reason }}

{% endblock %} ================================================ FILE: cryodrgn/dashboard/templates/pair_grid.html ================================================ {% extends "base.html" %} {# 4×4 mini-grids: row i = top→bottom, col j = left→right; matches zᵢ (row) vs zⱼ (col) #} {% macro picto_lower() %} {% endmacro %} {% macro picto_diagonal() %} {% endmacro %} {% macro picto_upper() %} {% endmacro %} {% block title %}Latent pairs · cryoDRGN{% endblock %} {% block head %} {% endblock %} {% block nav_page_title %}Pair-plot generator{% endblock %} {% block content %}

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.

{{ picto_lower() }}Covariate coloring
(below diagonal)
{% for c in color_choices %} {% endfor %}
{{ picto_diagonal() }}Embedding method
(on the diagonal)
{{ picto_upper() }}Plotting method
(above diagonal)

Latent pair grid
Rendering…
Palette (continuous color)
{% endblock %} ================================================ FILE: cryodrgn/dashboard/templates/pair_grid_need_more_cols.html ================================================ {% extends "base.html" %} {% block title %} {% if kind == "z3" %}3-D Latent Space Visualizer · cryoDRGN{% else %}Pair grid · cryoDRGN{% endif %} {% endblock %} {% block nav_page_title %} {% if kind == "z3" %}3-D Latent Space Visualizer{% else %}Pairwise plot generator{% endif %} {% endblock %} {% block content %}
{% if kind == "zdim" %}

The pairwise grid needs at least two latent coordinates. This reconstruction has {{ n }}.

{% elif kind == "z3" %}

The 3-D Latent Space Visualizer needs at least three latent coordinates. This reconstruction has {{ n }}.

{% elif kind == "pca" %}

The diagonal embedding needs PCA components in the analysis table for this epoch.

{% else %}

There is no numeric column available to color the lower panels.

{% endif %}
{% endblock %} ================================================ FILE: cryodrgn/dashboard/templates/scatter_explorer.html ================================================ {% extends "base.html" %} {% block title %}Particle explorer · cryoDRGN{% endblock %} {% block nav_page_title %}Particle explorer{% endblock %} {% block head %} {% endblock %} {% block content %}

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.

Choose axes
Choose color scale
Create particle indices

Active after you lasso or box-select on the plot.

Selected: 0/0 particles

Rendering…
Palette (continuous color)
{% endblock %} ================================================ FILE: cryodrgn/dashboard/templates/trajectory_creator.html ================================================ {% extends "base.html" %} {% block title %}Trajectory creator · cryoDRGN{% endblock %} {% block nav_page_title %}Trajectory creator{% endblock %} {% block head %} {% endblock %} {% block content %}
Choose axes
Choose color scale
Trajectory settings
Points

Drag the orange and navy handles on the plot to edit the trajectory.

Rendering…
Palette (continuous color)
{% endblock %} ================================================ FILE: cryodrgn/dashboard/trajectory.py ================================================ """Pure-logic helpers for the trajectory-creator view. Nothing in this module imports Flask — the functions take a :class:`DashboardExperiment` and plain Python dicts so they can be reused from tests, notebooks, and API routes alike. The routes in :mod:`app` translate ``ValueError`` into HTTP 400 responses. """ from __future__ import annotations import io import os import re from heapq import heappop, heappush import numpy as np from cryodrgn.dashboard.data import DashboardExperiment # (workdir, epoch, max_neighbors, avg_neighbors) -> (neighbor_ids, neighbor_dists) _TRAJ_GRAPH_NEIGHBOR_CACHE: dict[ tuple[str, int, int, int], tuple[np.ndarray, np.ndarray] ] = {} # --------------------------------------------------------------------------- # Axis selection / validation # --------------------------------------------------------------------------- def has_umap_columns(exp: DashboardExperiment) -> bool: return ( exp.umap is not None and "UMAP1" in exp.plot_df.columns and "UMAP2" in exp.plot_df.columns ) def has_pc_columns(exp: DashboardExperiment) -> bool: return "PC1" in exp.plot_df.columns and "PC2" in exp.plot_df.columns def trajectory_default_xy_cols(cols: list[str], zdim: int) -> tuple[str, str]: """Pick default X/Y from the trajectory-allowed axis list only.""" if zdim > 2 and "PC1" in cols and "PC2" in cols: return "PC1", "PC2" if "UMAP1" in cols and "UMAP2" in cols: return "UMAP1", "UMAP2" if len(cols) >= 2: return cols[0], cols[1] if len(cols) == 1: return cols[0], cols[0] return cols[0] if cols else "z0", cols[1] if len(cols) > 1 else "z1" def trajectory_plot_axis_columns(e: DashboardExperiment) -> list[str]: """Axes allowed: z0..z_{D-1}, PC1..PC_D when D>2, UMAP* when UMAP exists.""" zdim = int(e.z.shape[1]) seen: set[str] = set() ordered: list[str] = [] def add(name: str) -> None: if name in e.plot_df.columns and name not in seen: seen.add(name) ordered.append(name) for i in range(zdim): add(f"z{i}") if zdim > 2: for i in range(1, zdim + 1): add(f"PC{i}") if has_umap_columns(e): umap_cols = [ str(c) for c in e.plot_df.columns if re.fullmatch(r"UMAP[0-9]+", str(c)) ] umap_cols.sort(key=lambda c: int(c.replace("UMAP", ""))) for c in umap_cols: add(c) return ordered def _trajectory_xy_ok_for_direct(xcol: str, ycol: str) -> bool: """Direct mode linearly interpolates z — only valid in z or PC plot space.""" def ok_one(c: str) -> bool: return bool(re.fullmatch(r"z[0-9]+", c) or re.fullmatch(r"PC[0-9]+", c)) return ok_one(xcol) and ok_one(ycol) def validate_trajectory_plot_axes(e: DashboardExperiment, xcol: str, ycol: str) -> None: allowed = frozenset(trajectory_plot_axis_columns(e)) if xcol not in allowed or ycol not in allowed: raise ValueError( "That axis combination is not available in trajectory creator." ) def trajectory_axes_from_payload(e: DashboardExperiment, data: dict) -> tuple[str, str]: xcol = str(data.get("x", "") or "") ycol = str(data.get("y", "") or "") if xcol not in e.plot_df.columns or ycol not in e.plot_df.columns: raise ValueError("bad axis column") validate_trajectory_plot_axes(e, xcol, ycol) return xcol, ycol # --------------------------------------------------------------------------- # Integer parsing (clamped) — shared across routes # --------------------------------------------------------------------------- def parse_int_from_dict(data: dict, key: str, *, default: int, lo: int, hi: int) -> int: """Coerce ``data[key]`` to an int; clamp to ``[lo, hi]``; fall back to ``default``.""" try: v = int(data.get(key, default)) except (TypeError, ValueError): return default return max(lo, min(v, hi)) def parse_traj_points_value(data: dict, default: int = 4) -> int: """Anchor-count for graph / nearest trajectories (``[2, 20]``).""" return parse_int_from_dict(data, "n_points", default=default, lo=2, hi=20) def parse_traj_interpolation_value( data: dict, key: str = "n_points", default: int = 4 ) -> int: """Interpolation-count for direct trajectories (``[0, 20]``).""" return parse_int_from_dict(data, key, default=default, lo=0, hi=20) def parse_traj_neighbor_value(data: dict, key: str, default: int) -> int: """Neighbor-count for graph trajectories (``[2, 200]``).""" return parse_int_from_dict(data, key, default=default, lo=2, hi=200) def trajectory_anchor_mode_params(data: dict) -> tuple[str, int, int, int]: mode = str(data.get("mode", "direct") or "direct") if mode.strip().lower() == "direct": n_points = parse_traj_interpolation_value(data, key="n_points", default=0) else: n_points = parse_traj_points_value(data, default=4) max_neighbors = parse_traj_neighbor_value(data, "max_neighbors", default=n_points) avg_neighbors = parse_traj_neighbor_value(data, "avg_neighbors", default=n_points) return mode, n_points, max_neighbors, avg_neighbors # --------------------------------------------------------------------------- # Small formatting / parsing helpers # --------------------------------------------------------------------------- def z_traj_to_savetxt_str(z_traj: np.ndarray) -> str: """Same text layout as ``cryodrgn graph_traversal -o`` / ``np.savetxt``.""" buf = io.StringIO() np.savetxt(buf, z_traj) return buf.getvalue() def _round_direct_mode_traj_xy(traj_xy: np.ndarray) -> np.ndarray: """Snap axis coordinates to 2 or 3 decimal places per axis (depending on scale).""" out = np.asarray(traj_xy, dtype=np.float64).copy() for j in range(out.shape[1]): col = out[:, j] finite = col[np.isfinite(col)] if finite.size == 0: continue decimals = 2 if float(np.nanmax(np.abs(finite))) >= 100.0 else 3 out[:, j] = np.round(col, decimals) return out def parse_anchor_indices_txt(raw: bytes) -> list[int]: """Parse whitespace-delimited integer indices from a UTF-8 text blob.""" try: txt = raw.decode("utf-8") except UnicodeDecodeError as err: raise ValueError( "Anchor file must be UTF-8 text with space-delimited indices." ) from err toks = [t for t in re.split(r"[\s,;]+", txt.strip()) if t] if len(toks) < 2: raise ValueError("Need at least two anchor indices") out: list[int] = [] for t in toks: if not re.fullmatch(r"-?\d+", t): raise ValueError(f"Invalid anchor index token: {t!r}") out.append(int(t)) return out def _plot_row_particle_index(exp: DashboardExperiment, row_index: int) -> int: ri = int(row_index) if "index" in exp.plot_df.columns: return int(exp.plot_df.iloc[ri]["index"]) return ri # --------------------------------------------------------------------------- # Trajectory computation # --------------------------------------------------------------------------- def _compute_trajectory_from_anchor_indices( e: DashboardExperiment, anchor_indices: list[int], xcol: str, ycol: str, ) -> tuple[np.ndarray, list[int], np.ndarray]: """One latent point per anchor (rows in ``z.N.pkl``), in order.""" n = int(e.z.shape[0]) rows: list[int] = [] for a in anchor_indices: ai = int(a) if ai < 0 or ai >= n: raise ValueError( f"Anchor index {ai} out of range for z embeddings [0, {n})." ) rows.append(ai) zs = np.asarray(rows, dtype=int) z_traj = e.z[zs] coords = e.plot_df[[xcol, ycol]].values.astype(np.float64) traj_xy = coords[zs] return z_traj, rows, traj_xy def _compute_direct_anchor_trajectory( e: DashboardExperiment, anchor_indices: list[int], xcol: str, ycol: str, interpolation_points: int, ) -> tuple[np.ndarray, list[int] | None, np.ndarray]: """Match ``cryodrgn direct_traversal`` for anchor interpolation in z-space.""" z_anchor, rows, anchor_xy = _compute_trajectory_from_anchor_indices( e, anchor_indices, xcol, ycol ) if len(rows) < 2: raise ValueError("Need at least two anchor indices") if interpolation_points < 0: raise ValueError("Interpolation points must be >= 0") n_points = int(interpolation_points) + 2 z_parts: list[np.ndarray] = [] xy_parts: list[np.ndarray] = [] for i in range(len(rows) - 1): z_start = z_anchor[i] z_end = z_anchor[i + 1] xy_start = anchor_xy[i] xy_end = anchor_xy[i + 1] t = np.linspace(0.0, 1.0, n_points, dtype=np.float64) z_parts.append((np.outer(1.0 - t, z_start) + np.outer(t, z_end))[:-1]) xy_parts.append((np.outer(1.0 - t, xy_start) + np.outer(t, xy_end))[:-1]) z_parts.append(z_anchor[-1:].copy()) xy_parts.append(anchor_xy[-1:].copy()) return np.concatenate(z_parts, axis=0), None, np.concatenate(xy_parts, axis=0) def _graph_neighbor_arrays( e: DashboardExperiment, *, max_neighbors: int, avg_neighbors: int, ) -> tuple[np.ndarray, np.ndarray]: """Nearest-neighbor arrays for graph traversal (cached by workdir+epoch).""" k = max(2, int(max_neighbors)) avg = max(1, int(avg_neighbors)) key = (e.workdir, int(e.epoch), k, avg) cached = _TRAJ_GRAPH_NEIGHBOR_CACHE.get(key) if cached is not None: return cached from scipy import spatial z = np.asarray(e.z, dtype=np.float64) n = int(z.shape[0]) if n < 2: raise ValueError("Need at least two latent points for graph traversal.") k_eff = min(k + 1, n) tree = spatial.KDTree(z) q_dist, q_neighbors = tree.query(z, k=k_eff) neighbors = np.atleast_2d(np.asarray(q_neighbors, dtype=np.int64)) ndist = np.atleast_2d(np.asarray(q_dist, dtype=np.float64)) # Drop self-neighbor (distance 0); keep up to ``k`` true neighbors. neighbors = np.asarray(neighbors[:, 1:], dtype=np.int64) ndist = np.asarray(ndist[:, 1:], dtype=np.float64) if neighbors.shape[1] == 0: raise ValueError("Could not build nearest-neighbor graph from latent points.") # Match graph_traversal's average-neighbor thresholding behaviour. total_neighbors = max(1, min(int(n * avg), int(ndist.size))) flat = np.sort(ndist.reshape(-1)) max_dist = float(flat[total_neighbors - 1]) keep = ndist <= max_dist neighbors = np.where(keep, neighbors, -1) ndist = np.where(keep, ndist, np.inf) _TRAJ_GRAPH_NEIGHBOR_CACHE[key] = (neighbors, ndist) return neighbors, ndist def _dijkstra_path_from_neighbors( neighbors: np.ndarray, dists: np.ndarray, src: int, dest: int ) -> list[int] | None: """Shortest path in a sparse directed neighbor graph (``-1``/``inf`` = no edge).""" if src == dest: return [int(src)] n = int(neighbors.shape[0]) inf = float("inf") dist = np.full(n, inf, dtype=np.float64) pred = np.full(n, -1, dtype=np.int64) visited = np.zeros(n, dtype=bool) dist[src] = 0.0 q: list[tuple[float, int]] = [(0.0, int(src))] while q: cur_d, v = heappop(q) if visited[v]: continue visited[v] = True if v == dest: break n_ids = neighbors[v] n_ds = dists[v] for j in range(n_ids.shape[0]): u = int(n_ids[j]) w = float(n_ds[j]) if u < 0 or not np.isfinite(w): continue nd = cur_d + w if nd < dist[u]: dist[u] = nd pred[u] = v heappush(q, (nd, u)) if not np.isfinite(dist[dest]): return None path = [int(dest)] cur = int(dest) while cur != int(src): cur = int(pred[cur]) if cur < 0: return None path.append(cur) path.reverse() return path def _compute_graph_anchor_trajectory( e: DashboardExperiment, anchor_indices: list[int], xcol: str, ycol: str, max_neighbors: int, avg_neighbors: int, ) -> tuple[np.ndarray, list[int], np.ndarray]: """Match ``cryodrgn graph_traversal`` for anchor-to-anchor shortest paths.""" _z_anchor, rows, _anchor_xy = _compute_trajectory_from_anchor_indices( e, anchor_indices, xcol, ycol ) neighbors, ndist = _graph_neighbor_arrays( e, max_neighbors=max_neighbors, avg_neighbors=avg_neighbors ) full_path: list[int] = [] for i in range(len(rows) - 1): src = int(rows[i]) dest = int(rows[i + 1]) path = _dijkstra_path_from_neighbors(neighbors, ndist, src, dest) if not path: raise ValueError( f"Could not find graph path between anchors {src} and {dest}." ) if full_path and full_path[-1] == path[0]: full_path.extend(path[1:]) else: full_path.extend(path) if not full_path: raise ValueError("Could not construct graph traversal path from given anchors.") pidx = np.asarray(full_path, dtype=int) z_traj = e.z[pidx] coords = e.plot_df[[xcol, ycol]].values.astype(np.float64) traj_xy = coords[pidx] return z_traj, full_path, traj_xy def parse_trajectory_request_body(e: DashboardExperiment, data: dict) -> dict: """Validate a trajectory POST JSON body (shared by coords-only and volume decode).""" raw_anchors = data.get("anchor_indices") if isinstance(raw_anchors, list) and len(raw_anchors) >= 2: try: anchor_indices = [int(x) for x in raw_anchors] except (TypeError, ValueError) as err: raise ValueError("anchor_indices must be a list of integers") from err xcol, ycol = trajectory_axes_from_payload(e, data) mode = str(data.get("mode", "direct")).strip().lower() if mode not in ("direct", "graph"): raise ValueError('anchor mode must be "direct" or "graph".') if mode == "direct": n_points = parse_traj_interpolation_value(data, key="n_points", default=0) else: n_points = parse_traj_points_value(data, default=4) max_neighbors = parse_traj_neighbor_value( data, "max_neighbors", default=max(2, n_points) ) avg_neighbors = parse_traj_neighbor_value( data, "avg_neighbors", default=max(2, n_points) ) return { "use_anchors": True, "anchor_indices": anchor_indices, "xcol": xcol, "ycol": ycol, "mode": mode, "n_points": n_points, "max_neighbors": max_neighbors, "avg_neighbors": avg_neighbors, } mode = str(data.get("mode", "direct")).strip().lower() if mode not in ("direct", "nearest"): raise ValueError('mode must be "direct" or "nearest".') raw_traj_xy = data.get("traj_xy") traj_xy_custom = sx0 = sy0 = ex0 = ey0 = None if isinstance(raw_traj_xy, list) and len(raw_traj_xy) >= 2: pts: list[list[float]] = [] for i, p in enumerate(raw_traj_xy[:200]): if not isinstance(p, list) or len(p) != 2: raise ValueError(f"traj_xy[{i}] must be [x, y].") try: pts.append([float(p[0]), float(p[1])]) except (TypeError, ValueError) as err: raise ValueError(f"traj_xy[{i}] has non-numeric coordinates.") from err traj_xy_custom = pts sx0, sy0 = pts[0] ex0, ey0 = pts[-1] else: start_xy = data.get("start") end_xy = data.get("end") if ( not isinstance(start_xy, list) or len(start_xy) != 2 or not isinstance(end_xy, list) or len(end_xy) != 2 ): raise ValueError("start and end must be [x, y] coordinate pairs.") try: sx0, sy0 = float(start_xy[0]), float(start_xy[1]) ex0, ey0 = float(end_xy[0]), float(end_xy[1]) except (TypeError, ValueError) as err: raise ValueError("start/end coordinates must be numeric.") from err xcol, ycol = trajectory_axes_from_payload(e, data) if mode == "direct" and not _trajectory_xy_ok_for_direct(xcol, ycol): raise ValueError( "Direct traversal is only available for principal-component or z latent axes." ) n_points = parse_traj_points_value(data, default=4) return { "use_anchors": False, "mode": mode, "sx0": sx0, "sy0": sy0, "ex0": ex0, "ey0": ey0, "xcol": xcol, "ycol": ycol, "n_points": n_points, "traj_xy_custom": traj_xy_custom, } def compute_trajectory_latent_path( e: DashboardExperiment, p: dict ) -> tuple[np.ndarray, list[int] | None, np.ndarray]: """Return ``(z_traj, traj_rows_or_None, traj_xy)`` for the parsed body ``p``.""" if p.get("use_anchors"): if p["mode"] == "direct": return _compute_direct_anchor_trajectory( e, p["anchor_indices"], p["xcol"], p["ycol"], int(p["n_points"]), ) return _compute_graph_anchor_trajectory( e, p["anchor_indices"], p["xcol"], p["ycol"], max_neighbors=int(p.get("max_neighbors", p["n_points"])), avg_neighbors=int(p.get("avg_neighbors", p["n_points"])), ) mode = p["mode"] sx0, sy0 = p["sx0"], p["sy0"] ex0, ey0 = p["ex0"], p["ey0"] xcol, ycol = p["xcol"], p["ycol"] n_points = p["n_points"] coords = e.plot_df[[xcol, ycol]].values.astype(np.float64) custom_xy = p.get("traj_xy_custom") if custom_xy is not None: pts = np.asarray(custom_xy, dtype=np.float64) traj_rows = [int(np.argmin(np.sum((coords - pt) ** 2, axis=1))) for pt in pts] z_traj = e.z[np.asarray(traj_rows, dtype=int)] if mode == "nearest": return z_traj, traj_rows, coords[np.asarray(traj_rows, dtype=int)] return z_traj, None, _round_direct_mode_traj_xy(pts) if mode == "direct": start_pt = np.array([sx0, sy0]) end_pt = np.array([ex0, ey0]) start_row = int(np.argmin(np.sum((coords - start_pt) ** 2, axis=1))) end_row = int(np.argmin(np.sum((coords - end_pt) ** 2, axis=1))) t = np.linspace(0.0, 1.0, n_points, dtype=np.float64) z_traj = np.outer(1.0 - t, e.z[start_row]) + np.outer(t, e.z[end_row]) traj_xy = _round_direct_mode_traj_xy( np.outer(1.0 - t, start_pt) + np.outer(t, end_pt) ) return z_traj, None, traj_xy t = np.linspace(0.0, 1.0, n_points, dtype=np.float64) line_xy = np.outer(1.0 - t, np.array([sx0, sy0])) + np.outer( t, np.array([ex0, ey0]) ) traj_rows = [int(np.argmin(np.sum((coords - pt) ** 2, axis=1))) for pt in line_xy] z_traj = e.z[np.array(traj_rows)] return z_traj, traj_rows, coords[np.array(traj_rows)] # --------------------------------------------------------------------------- # JSON payload assembly # --------------------------------------------------------------------------- def trajectory_shared_json_payload( e: DashboardExperiment, z_traj: np.ndarray, traj_rows: list[int] | None, traj_xy: np.ndarray, *, mode: str, n_points: int, xcol: str, ycol: str, ) -> dict: payload: dict = { "ok": True, "n_points": n_points, "mode": mode, "traj_rows": traj_rows, "traj_xy": traj_xy.tolist(), "z_traj": z_traj.tolist(), "z_path_txt": z_traj_to_savetxt_str(z_traj), "xcol": xcol, "ycol": ycol, } if traj_rows is not None and mode in ("nearest", "graph"): payload["traj_particle_indices"] = [ _plot_row_particle_index(e, r) for r in traj_rows ] return payload def direct_anchor_particle_indices_payload( *, anchor_indices: list[int], interpolation_points: int, n_total: int ) -> list[int | None] | None: """Row-aligned particle IDs for direct-anchor trajectories. Anchor rows carry particle indices; interpolated rows are ``None``. """ if len(anchor_indices) < 2 or n_total <= 0: return None if interpolation_points <= 0: if len(anchor_indices) != n_total: return None return [int(a) for a in anchor_indices] per_seg = int(interpolation_points) + 1 expected = (len(anchor_indices) - 1) * per_seg + 1 if expected != n_total: return None out: list[int | None] = [None] * n_total out[0] = int(anchor_indices[0]) for seg_i in range(1, len(anchor_indices)): row_i = seg_i * per_seg if 0 <= row_i < n_total: out[row_i] = int(anchor_indices[seg_i]) return out def trajectory_anchor_payload_from_indices( e: DashboardExperiment, anchor_indices: list[int], xcol: str, ycol: str, *, mode: str = "direct", n_points: int = 4, max_neighbors: int | None = None, avg_neighbors: int | None = None, ) -> dict: """Build coords/volume JSON for a list of dataset indices (``z.N.pkl`` rows).""" mode = str(mode).strip().lower() if mode not in ("direct", "graph"): mode = "direct" if mode == "direct": n_points = max(0, min(int(n_points), 20)) else: n_points = max(2, min(int(n_points), 20)) max_neighbors = ( n_points if max_neighbors is None else max(2, min(int(max_neighbors), 200)) ) avg_neighbors = ( n_points if avg_neighbors is None else max(2, min(int(avg_neighbors), 200)) ) p = { "use_anchors": True, "anchor_indices": anchor_indices, "xcol": xcol, "ycol": ycol, "mode": mode, "n_points": n_points, "max_neighbors": max_neighbors, "avg_neighbors": avg_neighbors, } z_traj, traj_rows, traj_xy = compute_trajectory_latent_path(e, p) payload = trajectory_shared_json_payload( e, z_traj, traj_rows, traj_xy, mode=mode, n_points=n_points, xcol=xcol, ycol=ycol, ) if "traj_particle_indices" not in payload and mode == "direct": pidx = direct_anchor_particle_indices_payload( anchor_indices=anchor_indices, interpolation_points=n_points, n_total=int(np.asarray(z_traj).shape[0]), ) if pidx is not None: payload["traj_particle_indices"] = pidx payload["anchor_indices"] = anchor_indices return payload # --------------------------------------------------------------------------- # Dataset-index lookups (k-means centers, random, filter-inds) # --------------------------------------------------------------------------- def kmeans_centers_ind_path(e: DashboardExperiment) -> str: return os.path.join( e.workdir, f"analyze.{e.epoch}", f"kmeans{e.kmeans_folder_id}", "centers_ind.txt", ) def load_kmeans_center_indices(e: DashboardExperiment) -> list[int]: path = kmeans_centers_ind_path(e) if not os.path.isfile(path): raise ValueError( f"No k-means centers_ind.txt at {path}. " "Run cryodrgn analyze with k-means first." ) raw = np.loadtxt(path) arr = np.atleast_1d(raw).astype(int).ravel() if arr.size < 2: raise ValueError("Need at least two k-means center indices") return arr.tolist() def random_dataset_indices(e: DashboardExperiment, k: int = 10) -> list[int]: """Up to ``k`` distinct random row indices into ``z``.""" n = int(e.z.shape[0]) if n < 2: raise ValueError("Dataset has fewer than 2 particles") rng = np.random.default_rng() return rng.choice(n, size=min(int(k), n), replace=False).astype(int).tolist() def plot_df_rows_for_dataset_indices( exp: DashboardExperiment, dataset_indices: np.ndarray ) -> list[int]: """Map saved dataset indices to ``plot_df`` row positions (``[]`` if empty).""" want_arr = np.asarray(dataset_indices).ravel().astype(int, copy=False) if want_arr.size == 0: return [] mask = np.isin(np.asarray(exp.all_indices), want_arr, assume_unique=False) return np.nonzero(mask)[0].astype(int).tolist() def default_trajectory_endpoints_xy( e: DashboardExperiment, xcol: str, ycol: str ) -> tuple[list[float], list[float]]: """Start/end in plot space along the long axis of the 2-D point cloud. The segment passes through the centroid and spans from the minimum to the maximum projection of points onto the first principal direction (SVD of the centred coordinates, with an axis-aligned fallback). """ sub = e.plot_df[[xcol, ycol]].dropna() if len(sub) < 2: raise ValueError("not enough finite points for default trajectory") xy = sub.values.astype(np.float64) mu = xy.mean(axis=0) xc = xy - mu span = xc.max(axis=0) - xc.min(axis=0) if not np.any(np.isfinite(span)) or float(np.nanmax(span)) < 1e-15: return mu.tolist(), (mu + np.array([1e-6, 0.0])).tolist() v = ( np.array([1.0, 0.0]) if float(span[0]) >= float(span[1]) else np.array([0.0, 1.0]) ) try: _u, _s, vt = np.linalg.svd(xc, full_matrices=False) if vt.shape[0] >= 1: cand = vt[0].astype(np.float64) nrm = float(np.linalg.norm(cand)) if nrm > 1e-15: v = cand / nrm except np.linalg.LinAlgError: pass t = xc @ v t_min = float(np.min(t)) t_max = float(np.max(t)) if np.isclose(t_min, t_max): bump = max(float(np.nanmax(span)), 1.0) * 0.05 return ( (mu + (t_min - bump) * v).tolist(), (mu + (t_max + bump) * v).tolist(), ) return (mu + t_min * v).tolist(), (mu + t_max * v).tolist() ================================================ FILE: cryodrgn/dataset.py ================================================ """Classes for using particle image datasets in PyTorch learning methods. This module contains classes that implement various preprocessing and data access methods acting on the image data stored in a cryodrgn.source.ImageSource class. These methods are used by learning methods such as those used in volume reconstruction algorithms; the classes are thus implemented as children of torch.utils.data.Dataset to allow them to inherit behaviour such as batch training. For example, during initialization, ImageDataset initializes an ImageSource class and then also estimates normalization parameters, a non-trivial computational step. When image data is retrieved during model training using __getitem__, the data is whitened using these parameters. """ import numpy as np from collections import Counter, OrderedDict import logging import torch from typing import Optional, Tuple, Union from cryodrgn import fft from cryodrgn.source import ImageSource, StarfileSource, parse_star from cryodrgn.masking import spherical_window_mask from torch.utils.data import DataLoader from torch.utils.data.sampler import BatchSampler, RandomSampler, SequentialSampler logger = logging.getLogger(__name__) class ImageDataset(torch.utils.data.Dataset): def __init__( self, mrcfile, lazy=True, norm=None, keepreal=False, invert_data=False, ind=None, window=True, datadir=None, window_r=0.85, max_threads=16, device: Union[str, torch.device] = "cpu", ): self.keepreal = keepreal datadir = datadir or "" self.ind = ind self.src = ImageSource.from_file( mrcfile, lazy=lazy, datadir=datadir, indices=ind, max_threads=max_threads, ) ny = self.src.D assert ny % 2 == 0, "Image size must be even." self.N = self.src.n self.D = ny + 1 # after symmetrization self.invert_data = invert_data if window: self.window = spherical_window_mask(D=ny, in_rad=window_r, out_rad=0.99).to( device ) else: self.window = None norm = norm or self.estimate_normalization() norm_real = self.estimate_normalization_real() self.norm_real = [float(x) for x in norm_real] self.norm = [float(x) for x in norm] self.device = device self.lazy = lazy if np.issubdtype(self.src.dtype, np.integer): self.window = self.window.int() def estimate_normalization(self, n=1000): n = min(n, self.N) if n is not None else self.N indices = range(0, self.N, self.N // n) # FIXME: what if the data is not IID?? imgs = torch.stack([fft.ht2_center(img) for img in self.src.images(indices)]) if self.invert_data: imgs *= -1 imgs = fft.symmetrize_ht(imgs) norm = (0, torch.std(imgs)) logger.info("Normalizing HT by {} +/- {}".format(*norm)) return norm def estimate_normalization_real(self, n=1000): n = min(n, self.N) if n is not None else self.N indices = range(0, self.N, self.N // n) # FIXME: what if the data is not IID?? imgs = self.src.images(indices) norm = (torch.mean(imgs), torch.std(imgs)) logger.info("Normalized real space images by {} +/- {}".format(*norm)) return norm def _process(self, data): if data.ndim == 2: data = data[np.newaxis, ...] if self.window is not None: data *= self.window if self.invert_data: data *= -1 f_data = fft.ht2_center(data) f_data = fft.symmetrize_ht(f_data) f_data = (f_data - self.norm[0]) / self.norm[1] if self.keepreal: r_data = (data - self.norm_real[0]) / self.norm_real[1] else: r_data = None return r_data, f_data def __len__(self): return self.N def __getitem__(self, index): if isinstance(index, list): index = torch.Tensor(index).to(torch.long) r_particles, f_particles = self._process(self.src.images(index).to(self.device)) # this is why it is tricky for index to be allowed to be a list! if r_particles is not None and len(r_particles.shape) == 2: r_particles = r_particles[np.newaxis, ...] if f_particles is not None and len(f_particles.shape) == 2: f_particles = f_particles[np.newaxis, ...] if isinstance(index, (int, np.integer)): logger.debug(f"ImageDataset returning images at index ({index})") else: logger.debug( f"ImageDataset returning images for {len(index)} indices:" f" ({index[0]}..{index[-1]})" ) return { "y_real": r_particles, "y": f_particles, "r_tilt": None, "tilt": None, "index": index, } def get_slice( self, start: int, stop: int ) -> Tuple[np.ndarray, Optional[np.ndarray]]: return ( self.src.images(slice(start, stop), require_contiguous=True).numpy(), None, ) class TiltSeriesData(ImageDataset): """ Class representing tilt series """ def __init__( self, tiltstar, ntilts=None, random_tilts=False, ind=None, voltage=None, expected_res=None, dose_per_tilt=None, angle_per_tilt=None, **kwargs, ): # Note: ind is the indices of the *tilts*, not the particles super().__init__(tiltstar, ind=ind, **kwargs) # Parse unique particles from _rlnGroupName star_df, _ = parse_star(tiltstar) assert isinstance(self.src, StarfileSource) # star_df = self.src.df if ind is not None: star_df = star_df.loc[ind] if "_rlnGroupName" in star_df.columns: group_name = list(star_df["_rlnGroupName"]) elif "_rlnGroupNumber" in star_df.columns: group_name = list(star_df["_rlnGroupNumber"]) else: raise ValueError( "No tilt-series group name or number column found in star file!" ) particles = OrderedDict() for ii, gn in enumerate(group_name): if gn not in particles: particles[gn] = [] particles[gn].append(ii) self.particles = [np.asarray(pp, dtype=int) for pp in particles.values()] self.Np = len(particles) self.ctfscalefactor = np.asarray( star_df["_rlnCtfScalefactor"], dtype=np.float32 ) self.tilt_numbers = np.zeros(self.N) for ind in self.particles: sort_idxs = self.ctfscalefactor[ind].argsort() ranks = np.empty_like(sort_idxs) ranks[sort_idxs[::-1]] = np.arange(len(ind)) self.tilt_numbers[ind] = ranks self.tilt_numbers = torch.tensor(self.tilt_numbers).to(self.device) logger.info(f"Loaded {self.N} tilts for {self.Np} particles") counts = Counter(group_name) unique_counts = set(counts.values()) logger.info(f"{unique_counts} tilts per particle") self.counts = counts self.ntilts = ntilts or min(unique_counts) assert self.ntilts <= min(unique_counts) self.random_tilts = random_tilts self.voltage = voltage self.dose_per_tilt = dose_per_tilt # Assumes dose-symmetric tilt scheme # As implemented in Hagen, Wan, Briggs J. Struct. Biol. 2017 self.tilt_angles = None if angle_per_tilt is not None: self.tilt_angles = angle_per_tilt * torch.ceil(self.tilt_numbers / 2) self.tilt_angles = self.tilt_angles.to(self.device) def __len__(self): return self.Np def __getitem__(self, index) -> dict[str, torch.Tensor]: if isinstance(index, list): index = torch.Tensor(index).to(torch.long) tilt_indices = [] for ii in index: if self.random_tilts: tilt_index = np.random.choice( self.particles[ii], self.ntilts, replace=False ) else: # take the first ntilts tilt_index = self.particles[ii][0 : self.ntilts] tilt_indices.append(tilt_index) tilt_indices = np.concatenate(tilt_indices) r_images, f_images = self._process( self.src.images(tilt_indices).to(self.device) ) return { "y": f_images, "y_real": r_images, "tilt_index": tilt_indices, "index": index, } @classmethod def parse_particle_tilt( cls, tiltstar: str ) -> tuple[list[np.ndarray], dict[np.int64, int]]: star_df, _ = parse_star(tiltstar) if "_rlnGroupName" in star_df.columns: group_name = list(star_df["_rlnGroupName"]) elif "_rlnGroupNumber" in star_df.columns: group_name = list(star_df["_rlnGroupNumber"]) else: raise ValueError( "No tilt-series group name or number column found in star file!" ) particles = OrderedDict() for ii, gn in enumerate(group_name): if gn not in particles: particles[gn] = [] particles[gn].append(ii) particles = [np.asarray(pp, dtype=int) for pp in particles.values()] particles_to_tilts = particles tilts_to_particles = {} for i, j in enumerate(particles): for jj in j: tilts_to_particles[jj] = i return particles_to_tilts, tilts_to_particles @classmethod def particles_to_tilts( cls, particles_to_tilts: list[np.ndarray], particles: np.ndarray ) -> np.ndarray: tilts = [particles_to_tilts[int(i)] for i in particles] tilts = np.concatenate(tilts) return tilts @classmethod def tilts_to_particles(cls, tilts_to_particles, tilts): particles = [tilts_to_particles[i] for i in tilts] particles = np.array(sorted(set(particles))) return particles def get_tilt(self, index): return super().__getitem__(index) def get_tilt_particle(self, index) -> int: """Get the particle index for a given tilt index.""" for p_i, p_tilts in enumerate(self.particles): if index in p_tilts: return p_i return None def get_slice(self, start: int, stop: int) -> Tuple[np.ndarray, np.ndarray]: # we have to fetch all the tilts to stay contiguous, and then subset tilt_indices = [self.particles[index] for index in range(start, stop)] cat_tilt_indices = np.concatenate(tilt_indices) images = self.src.images(cat_tilt_indices, require_contiguous=True) tilt_masks = [] for tilt_idx in tilt_indices: tilt_mask = np.zeros(len(tilt_idx), dtype=np.bool) if self.random_tilts: tilt_mask_idx = np.random.choice( len(tilt_idx), self.ntilts, replace=False ) tilt_mask[tilt_mask_idx] = True else: i = (len(tilt_idx) - self.ntilts) // 2 tilt_mask[i : i + self.ntilts] = True tilt_masks.append(tilt_mask) tilt_masks = np.concatenate(tilt_masks) selected_images = images[tilt_masks] selected_tilt_indices = cat_tilt_indices[tilt_masks] return selected_images.numpy(), selected_tilt_indices def critical_exposure(self, freq): assert ( self.voltage is not None ), "Critical exposure calculation requires voltage" assert ( self.voltage == 300 or self.voltage == 200 ), "Critical exposure calculation requires 200kV or 300kV imaging" # From Grant and Grigorieff, 2015 scale_factor = 1 if self.voltage == 200: scale_factor = 0.75 critical_exp = torch.pow(freq, -1.665) critical_exp = torch.mul(critical_exp, scale_factor * 0.245) return torch.add(critical_exp, 2.81) def get_dose_filters(self, tilt_index, lattice, Apix): D = lattice.D N = len(tilt_index) freqs = lattice.freqs2d / Apix # D/A x = freqs[..., 0] y = freqs[..., 1] s2 = x**2 + y**2 s = torch.sqrt(s2) cumulative_dose = self.tilt_numbers[tilt_index] * self.dose_per_tilt cd_tile = torch.repeat_interleave(cumulative_dose, D * D).view(N, -1) ce = self.critical_exposure(s).to(self.device) ce_tile = ce.repeat(N, 1) oe_tile = ce_tile * 2.51284 # Optimal exposure oe_mask = (cd_tile < oe_tile).long() freq_correction = torch.exp(-0.5 * cd_tile / ce_tile) freq_correction = torch.mul(freq_correction, oe_mask) angle_correction = torch.cos(self.tilt_angles[tilt_index] * np.pi / 180) ac_tile = torch.repeat_interleave(angle_correction, D * D).view(N, -1) return torch.mul(freq_correction, ac_tile).float() def optimal_exposure(self, freq): return 2.51284 * self.critical_exposure(freq) class DataShuffler: def __init__( self, dataset: ImageDataset, batch_size, buffer_size, dtype=np.float32 ): if not all(dataset.src.indices == np.arange(dataset.N)): raise NotImplementedError( "--ind is not supported for the data shuffler. " "The purpose of the shuffler is to load chunks contiguously during " "lazy loading on huge datasets, which doesn't work with --ind subsets. " "We recommend instead using --ind during preprocessing (e.g. with " "`cryodrgn downsample`) if you aim to use the shuffler or simply " "pass --lazy for on-the-fly data loading (potentially slower)." ) self.dataset = dataset self.batch_size = batch_size self.buffer_size = buffer_size self.dtype = dtype assert self.buffer_size % self.batch_size == 0, ( self.buffer_size, self.batch_size, ) # FIXME self.batch_capacity = self.buffer_size // self.batch_size assert self.buffer_size <= len(self.dataset), ( self.buffer_size, len(self.dataset), ) self.ntilts = getattr(dataset, "ntilts", 1) # FIXME def __iter__(self): return _DataShufflerIterator(self) class _DataShufflerIterator: def __init__(self, shuffler: DataShuffler): self.dataset = shuffler.dataset self.buffer_size = shuffler.buffer_size self.batch_size = shuffler.batch_size self.batch_capacity = shuffler.batch_capacity self.dtype = shuffler.dtype self.ntilts = shuffler.ntilts self.buffer = np.empty( (self.buffer_size, self.ntilts, self.dataset.D - 1, self.dataset.D - 1), dtype=self.dtype, ) self.index_buffer = np.full((self.buffer_size,), -1, dtype=np.int64) self.tilt_index_buffer = np.full( (self.buffer_size, self.ntilts), -1, dtype=np.int64 ) self.num_batches = ( len(self.dataset) // self.batch_size ) # FIXME off-by-one? Nah, lets leave the last batch behind self.chunk_order = torch.randperm(self.num_batches) self.count = 0 self.flush_remaining = -1 # at the end of the epoch, got to flush the buffer # pre-fill logger.info("Pre-filling data shuffler buffer...") for i in range(self.batch_capacity): chunk, maybe_tilt_indices, chunk_indices = self._get_next_chunk() self.buffer[i * self.batch_size : (i + 1) * self.batch_size] = chunk self.index_buffer[ i * self.batch_size : (i + 1) * self.batch_size ] = chunk_indices if maybe_tilt_indices is not None: self.tilt_index_buffer[ i * self.batch_size : (i + 1) * self.batch_size ] = maybe_tilt_indices logger.info( f"Filled buffer with {self.buffer_size} images ({self.batch_capacity} contiguous chunks)." ) def _get_next_chunk(self) -> Tuple[np.ndarray, Optional[np.ndarray], np.ndarray]: chunk_idx = int(self.chunk_order[self.count]) self.count += 1 particles, maybe_tilt_indices = self.dataset.get_slice( chunk_idx * self.batch_size, (chunk_idx + 1) * self.batch_size ) particle_indices = np.arange( chunk_idx * self.batch_size, (chunk_idx + 1) * self.batch_size ) particles = particles.reshape( self.batch_size, self.ntilts, *particles.shape[1:] ) if maybe_tilt_indices is not None: maybe_tilt_indices = maybe_tilt_indices.reshape( self.batch_size, self.ntilts ) return particles, maybe_tilt_indices, particle_indices def __iter__(self): return self def __next__(self) -> Tuple[torch.Tensor, torch.Tensor, torch.Tensor]: """Returns a batch of images, and the indices of those images in the dataset. The buffer starts filled with `batch_capacity` random contiguous chunks. Each time a batch is requested, `batch_size` random images are selected from the buffer, and refilled with the next random contiguous chunk from disk. Once all the chunks have been fetched from disk, the buffer is randomly permuted and then flushed sequentially. """ if self.count == self.num_batches and self.flush_remaining == -1: logger.info( "Finished fetching chunks. Flushing buffer for remaining batches..." ) # since we're going to flush the buffer sequentially, we need to shuffle it first perm = np.random.permutation(self.buffer_size) self.buffer = self.buffer[perm] self.index_buffer = self.index_buffer[perm] self.flush_remaining = self.buffer_size if self.flush_remaining != -1: # we're in flush mode, just return chunks out of the buffer assert self.flush_remaining % self.batch_size == 0 if self.flush_remaining == 0: raise StopIteration() particles = self.buffer[ self.flush_remaining - self.batch_size : self.flush_remaining ] particle_indices = self.index_buffer[ self.flush_remaining - self.batch_size : self.flush_remaining ] tilt_indices = self.tilt_index_buffer[ self.flush_remaining - self.batch_size : self.flush_remaining ] self.flush_remaining -= self.batch_size else: indices = np.random.choice( self.buffer_size, size=self.batch_size, replace=False ) particles = self.buffer[indices] particle_indices = self.index_buffer[indices] tilt_indices = self.tilt_index_buffer[indices] chunk, maybe_tilt_indices, chunk_indices = self._get_next_chunk() self.buffer[indices] = chunk self.index_buffer[indices] = chunk_indices if maybe_tilt_indices is not None: self.tilt_index_buffer[indices] = maybe_tilt_indices particles = torch.from_numpy(particles) particle_indices = torch.from_numpy(particle_indices) tilt_indices = torch.from_numpy(tilt_indices) # merge the batch and tilt dimension particles = particles.view(-1, *particles.shape[2:]) tilt_indices = tilt_indices.view(-1, *tilt_indices.shape[2:]) r_particles, f_particles = self.dataset._process( particles.to(self.dataset.device) ) # print('ZZZ', particles.shape, tilt_indices.shape, particle_indices.shape) return { "y": f_particles, "y_real": r_particles, "tilt_index": tilt_indices, "index": particle_indices, } def make_dataloader( data: ImageDataset, *, batch_size: int, num_workers: int = 0, shuffler_size: int = 0, shuffle: bool = True, seed: Optional[int] = None, ): if shuffler_size > 0 and shuffle: assert data.lazy, "Only enable a data shuffler for lazy loading" return DataShuffler(data, batch_size=batch_size, buffer_size=shuffler_size) else: # see https://github.com/zhonge/cryodrgn/pull/221#discussion_r1120711123 # for discussion of why we use BatchSampler, etc. if shuffle: generator = None if seed is None else torch.Generator().manual_seed(seed) sampler = RandomSampler(data, generator=generator) else: sampler = SequentialSampler(data) return DataLoader( data, num_workers=num_workers, sampler=BatchSampler(sampler, batch_size=batch_size, drop_last=False), batch_size=None, multiprocessing_context="spawn" if num_workers > 0 else None, ) ================================================ FILE: cryodrgn/fft.py ================================================ """Utility functions used in Fast Fourier transform calculations on image tensors.""" import logging import numpy as np import torch from torch.fft import fftshift, ifftshift, fft2, fftn, ifftn from typing import Optional logger = logging.getLogger(__name__) def normalize( img: torch.Tensor, mean: float = 0, std: Optional[float] = None, std_n: Optional[int] = None, ) -> torch.Tensor: """Normalize an image tensors to z-scores using the first `std_n` samples. Note that since taking the standard deviation is a memory-consuming process, we here use the first `std_n` samples for its calculation. """ if std is None: std = torch.std(img[:std_n, ...]) logger.info(f"Normalized by {mean} +/- {std}") return (img - mean) / std def fft2_center(img: torch.Tensor) -> torch.Tensor: """2-dimensional discrete Fourier transform reordered with origin at center.""" if img.dtype == torch.float16: img = img.type(torch.float32) return fftshift(fft2(fftshift(img, dim=(-1, -2))), dim=(-1, -2)) def fftn_center(img: torch.Tensor) -> torch.Tensor: """N-dimensional discrete Fourier transform reordered with origin at center.""" return fftshift(fftn(fftshift(img))) def ifftn_center(img: torch.Tensor) -> torch.Tensor: """N-dimensional inverse discrete Fourier transform with origin at center.""" return ifftshift(ifftn(ifftshift(img))) def ht2_center(img: torch.Tensor) -> torch.Tensor: """2-dimensional discrete Hartley transform reordered with origin at center.""" img = fft2_center(img) return img.real - img.imag def htn_center(img: torch.Tensor) -> torch.Tensor: """N-dimensional discrete Hartley transform reordered with origin at center.""" img = fftn_center(img) return img.real - img.imag def iht2_center(img: torch.Tensor) -> torch.Tensor: """2-dimensional inverse discrete Hartley transform with origin at center.""" img = fft2_center(img) img /= img.shape[-1] * img.shape[-2] return img.real - img.imag def ihtn_center(img: torch.Tensor) -> torch.Tensor: """N-dimensional inverse discrete Hartley transform with origin at center.""" img = fftn_center(img) img /= torch.prod(torch.tensor(img.shape, device=img.device)) return img.real - img.imag def symmetrize_ht(ht: torch.Tensor) -> torch.Tensor: if ht.ndim == 2: ht = ht[np.newaxis, ...] assert ht.ndim == 3 n = ht.shape[0] D = ht.shape[-1] sym_ht = torch.empty((n, D + 1, D + 1), dtype=ht.dtype, device=ht.device) sym_ht[:, 0:-1, 0:-1] = ht assert D % 2 == 0 sym_ht[:, -1, :] = sym_ht[:, 0, :] # last row is the first row sym_ht[:, :, -1] = sym_ht[:, :, 0] # last col is the first col sym_ht[:, -1, -1] = sym_ht[:, 0, 0] # last corner is first 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Example usage ------------- > from cryodrgn.lattice import Lattice > lattice = Lattice(D, extent=D // 2, device=device) # get a circular mask circumscribed within this co-ordinate box > mask = lattice.get_circular_mask(D // 2) """ import numpy as np import torch import torch.nn.functional as F from torch import Tensor import logging logger = logging.getLogger(__name__) class Lattice: def __init__( self, D: int, extent: float = 0.5, ignore_DC: bool = True, device=None ): assert D % 2 == 1, "Lattice size must be odd" x0, x1 = np.meshgrid( np.linspace(-extent, extent, D, endpoint=True), np.linspace(-extent, extent, D, endpoint=True), ) coords = np.stack([x0.ravel(), x1.ravel(), np.zeros(D**2)], 1).astype( np.float32 ) self.coords = torch.tensor(coords, device=device) self.extent = extent self.D = D self.D2 = int(D / 2) # todo: center should now just be 0,0; check Lattice.rotate... # c = 2/(D-1)*(D/2) -1 # self.center = torch.tensor([c,c]) # pixel coordinate for img[D/2,D/2] self.center = torch.tensor([0.0, 0.0], device=device) self.square_masks = {} self.circle_masks = {} self.freqs2d = self.coords[:, 0:2] / extent / 2 self.ignore_DC = ignore_DC self.device = device def get_downsample_coords(self, d: int) -> Tensor: assert d % 2 == 1 extent = self.extent * (d - 1) / (self.D - 1) x0, x1 = np.meshgrid( np.linspace(-extent, extent, d, endpoint=True), np.linspace(-extent, extent, d, endpoint=True), ) coords = np.stack([x0.ravel(), x1.ravel(), np.zeros(d**2)], 1).astype( np.float32 ) return torch.tensor(coords, device=self.device) def get_square_lattice(self, L: int) -> Tensor: b, e = self.D2 - L, self.D2 + L + 1 center_lattice = ( self.coords.view(self.D, self.D, 3)[b:e, b:e, :].contiguous().view(-1, 3) ) return center_lattice def get_square_mask(self, side_length: int) -> Tensor: """Return a binary mask for these coords corresponding to a centered square.""" if side_length in self.square_masks: mask = self.square_masks[side_length] else: if 2 * side_length + 1 > self.D: raise ValueError( f"Mask with {side_length=} too large for lattice with size {self.D}" ) logger.info( f"Using square lattice of size " f"{2 * side_length + 1}x{2 * side_length + 1}" ) b, e = self.D2 - side_length, self.D2 + side_length c1 = self.coords.view(self.D, self.D, 3)[b, b] c2 = self.coords.view(self.D, self.D, 3)[e, e] m1 = self.coords[:, 0] >= c1[0] m2 = self.coords[:, 0] <= c2[0] m3 = self.coords[:, 1] >= c1[1] m4 = self.coords[:, 1] <= c2[1] mask = m1 * m2 * m3 * m4 if self.ignore_DC: raise NotImplementedError self.square_masks[side_length] = mask return mask def get_circular_mask(self, radius: float, verbose: bool = False) -> Tensor: """Return a binary mask for these coords corresponding to a centered circle.""" if radius in self.circle_masks: mask = self.circle_masks[radius] else: if 2 * radius + 1 > self.D: raise ValueError( f"Mask with {radius=} too large for lattice with size {self.D}" ) if verbose: logger.info(f"Using circular lattice with {radius=}") normed_radius = radius / (self.D // 2) * self.extent distances = self.coords.pow(2).sum(-1) mask = distances <= normed_radius**2 if self.ignore_DC: assert self.coords[self.D**2 // 2].sum() == 0.0 mask[self.D**2 // 2] = 0 self.circle_masks[radius] = mask return mask def rotate(self, images: Tensor, theta: Tensor) -> Tensor: """ images: BxYxX theta: Q, in radians """ images = images.expand(len(theta), *images.shape) # QxBxYxX cos = torch.cos(theta) sin = torch.sin(theta) rot = torch.stack([cos, sin, -sin, cos], 1).view(-1, 2, 2) grid = self.coords[:, 0:2] / self.extent @ rot # grid between -1 and 1 grid = grid.view(len(rot), self.D, self.D, 2) # QxYxXx2 offset = self.center - grid[:, self.D2, self.D2] # Qx2 grid += offset[:, None, None, :] rotated = F.grid_sample(images, grid, align_corners=False) # QxBxYxX return rotated.transpose(0, 1) # BxQxYxX def translate_ft(self, img, t, mask=None): """ Translate an image by phase shifting its Fourier transform Inputs: img: FT of image (B x img_dims x 2) t: shift in pixels (B x T x 2) mask: Mask for lattice coords (img_dims x 1) Returns: Shifted images (B x T x img_dims x 2) img_dims can either be 2D or 1D (unraveled image) """ # F'(k) = exp(-2*pi*k*x0)*F(k) coords = self.freqs2d if mask is None else self.freqs2d[mask] img = img.unsqueeze(1) # Bx1xNx2 t = t.unsqueeze(-1) # BxTx2x1 to be able to do bmm tfilt = coords @ t * -2 * np.pi # BxTxNx1 tfilt = tfilt.squeeze(-1) # BxTxN c = torch.cos(tfilt) # BxTxN s = torch.sin(tfilt) # BxTxN return torch.stack( [img[..., 0] * c - img[..., 1] * s, img[..., 0] * s + img[..., 1] * c], -1 ) def translate_ht(self, img, t, mask=None): """ Translate an image by phase shifting its Hartley transform Inputs: img: HT of image (B x img_dims) t: shift in pixels (B x T x 2) mask: Mask for lattice coords (img_dims x 1) Returns: Shifted images (B x T x img_dims) img must be 1D unraveled image, symmetric around DC component """ # H'(k) = cos(2*pi*k*t0)H(k) + sin(2*pi*k*t0)H(-k) coords = self.freqs2d if mask is None else self.freqs2d[mask.to(self.device)] img = img.unsqueeze(1) # Bx1xN t = t.unsqueeze(-1) # BxTx2x1 to be able to do bmm tfilt = coords.to(t.device) @ t * 2 * np.pi # BxTxNx1 tfilt = tfilt.squeeze(-1) # BxTxN c = torch.cos(tfilt) # BxTxN s = torch.sin(tfilt) # BxTxN return c * img + s * img[:, :, torch.arange(len(coords) - 1, -1, -1)] class EvenLattice(Lattice): """For a DxD lattice where D is even, we set D/2,D/2 pixel to the center""" def __init__( self, D: int, extent: float = 0.5, ignore_DC: bool = False, device=None, ): # centered and scaled xy plane, values between -1 and 1 # endpoint=False since FT is not symmetric around origin assert D % 2 == 0, "Lattice size must be even" if ignore_DC: raise NotImplementedError x0, x1 = np.meshgrid( np.linspace(-1, 1, D, endpoint=False), np.linspace(-1, 1, D, endpoint=False) ) coords = np.stack([x0.ravel(), x1.ravel(), np.zeros(D**2)], 1).astype( np.float32 ) self.coords = torch.tensor(coords, device=device) self.extent = extent self.D = D self.D2 = int(D / 2) c = 2 / (D - 1) * (D / 2) - 1 self.center = torch.tensor( [c, c], device=device ) # pixel coordinate for img[D/2,D/2] self.square_masks = {} self.circle_masks = {} self.ignore_DC = ignore_DC self.device = device def get_downsampled_coords(self, d): raise NotImplementedError ================================================ FILE: cryodrgn/lie_tools.py ================================================ """ Tools for dealing with SO(3) group and algebra Adapted from https://github.com/pimdh/lie-vae All functions are pytorch-ified """ import numpy as np import torch from torch.distributions import Normal def map_to_lie_algebra(v): """Map a point in R^N to the tangent space at the identity, i.e. to the Lie Algebra Arg: v = vector in R^N, (..., 3) in our case Return: R = v converted to Lie Algebra element, (3,3) in our case""" # make sure this is a sample from R^3 assert v.size()[-1] == 3 R_x = v.new_tensor([[0.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0]]) R_y = v.new_tensor([[0.0, 0.0, 1.0], [0.0, 0.0, 0.0], [-1.0, 0.0, 0.0]]) R_z = v.new_tensor([[0.0, -1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 0.0]]) R = ( R_x * v[..., 0, None, None] + R_y * v[..., 1, None, None] + R_z * v[..., 2, None, None] ) return R def map_to_lie_vector(X): """Map Lie algebra in ordinary (3, 3) matrix rep to vector. In literature known as 'vee' map. inverse of map_to_lie_algebra """ return torch.stack((-X[..., 1, 2], X[..., 0, 2], -X[..., 0, 1]), -1) def expmap(v): theta = v.norm(p=2, dim=-1, keepdim=True) # normalize K K = map_to_lie_algebra(v / theta) I = torch.eye(3, device=v.device, dtype=v.dtype) # noqa: E741 R = ( I + torch.sin(theta)[..., None] * K + (1.0 - torch.cos(theta))[..., None] * (K @ K) ) return R def logmap(R): anti_sym = 0.5 * (R - R.transpose(-1, -2)) theta = torch.acos(0.5 * (torch.trace(R) - 1)) return theta / torch.sin(theta) * anti_sym def s2s1rodrigues(s2_el, s1_el): K = map_to_lie_algebra(s2_el) cos_theta = s1_el[..., 0] sin_theta = s1_el[..., 1] I = torch.eye(3, device=s2_el.device, dtype=s2_el.dtype) # noqa: E741 R = ( I + sin_theta[..., None, None] * K + (1.0 - cos_theta)[..., None, None] * (K @ K) ) return R def s2s2_to_SO3(v1, v2=None): """Normalize 2 3-vectors. Project second to orthogonal component. Take cross product for third. Stack to form SO matrix.""" if v2 is None: assert v1.shape[-1] == 6 v2 = v1[..., 3:] v1 = v1[..., 0:3] u1 = v1 e1 = u1 / u1.norm(p=2, dim=-1, keepdim=True).clamp(min=1e-5) u2 = v2 - (e1 * v2).sum(-1, keepdim=True) * e1 e2 = u2 / u2.norm(p=2, dim=-1, keepdim=True).clamp(min=1e-5) e3 = torch.cross(e1, e2) return torch.stack([e1, e2, e3], 1) def SO3_to_s2s2(r): """Map batch of SO(3) matrices to s2s2 representation as first two basis vectors, concatenated as Bx6""" return r.view(*r.shape[:-2], 9)[..., :6].contiguous() def SO3_to_quaternions(r): """Map batch of SO(3) matrices to quaternions.""" batch_dims = r.shape[:-2] assert list(r.shape[-2:]) == [3, 3], "Input must be 3x3 matrices" r = r.view(-1, 3, 3) n = r.shape[0] diags = [r[:, 0, 0], r[:, 1, 1], r[:, 2, 2]] denom_pre = torch.stack( [ 1 + diags[0] - diags[1] - diags[2], 1 - diags[0] + diags[1] - diags[2], 1 - diags[0] - diags[1] + diags[2], 1 + diags[0] + diags[1] + diags[2], ], 1, ) denom = 0.5 * torch.sqrt(1e-6 + torch.abs(denom_pre)) case0 = torch.stack( [ denom[:, 0], (r[:, 0, 1] + r[:, 1, 0]) / (4 * denom[:, 0]), (r[:, 0, 2] + r[:, 2, 0]) / (4 * denom[:, 0]), (r[:, 1, 2] - r[:, 2, 1]) / (4 * denom[:, 0]), ], 1, ) case1 = torch.stack( [ (r[:, 0, 1] + r[:, 1, 0]) / (4 * denom[:, 1]), denom[:, 1], (r[:, 1, 2] + r[:, 2, 1]) / (4 * denom[:, 1]), (r[:, 2, 0] - r[:, 0, 2]) / (4 * denom[:, 1]), ], 1, ) case2 = torch.stack( [ (r[:, 0, 2] + r[:, 2, 0]) / (4 * denom[:, 2]), (r[:, 1, 2] + r[:, 2, 1]) / (4 * denom[:, 2]), denom[:, 2], (r[:, 0, 1] - r[:, 1, 0]) / (4 * denom[:, 2]), ], 1, ) case3 = torch.stack( [ (r[:, 1, 2] - r[:, 2, 1]) / (4 * denom[:, 3]), (r[:, 2, 0] - r[:, 0, 2]) / (4 * denom[:, 3]), (r[:, 0, 1] - r[:, 1, 0]) / (4 * denom[:, 3]), denom[:, 3], ], 1, ) cases = torch.stack([case0, case1, case2, case3], 1) quaternions = cases[ torch.arange(n, dtype=torch.long), torch.argmax(denom.detach(), 1) ] return quaternions.view(*batch_dims, 4) def rotmat_to_s2s2(rotmat): """ rotmat: [..., 3, 3] output: [..., 6] """ return torch.cat([rotmat[..., 0, :], rotmat[..., 1, :]], -1) def s2s2_to_rotmat(s2s2): """ Normalize 2 3-vectors. Project second to orthogonal component. Take cross product for third. Stack to form SO matrix. s2s2: [..., 6] output: [..., 3, 3] """ v2 = s2s2[..., 3:] v1 = s2s2[..., 0:3] u1 = v1 e1 = u1 / u1.norm(p=2, dim=-1, keepdim=True).clamp(min=1e-5) u2 = v2 - (e1 * v2).sum(-1, keepdim=True) * e1 e2 = u2 / u2.norm(p=2, dim=-1, keepdim=True).clamp(min=1e-5) e3 = torch.linalg.cross(e1, e2) return torch.cat([e1[..., None, :], e2[..., None, :], e3[..., None, :]], -2) def quaternions_to_SO3(q): """Normalizes q and maps to group matrix.""" q = q / q.norm(p=2, dim=-1, keepdim=True) r, i, j, k = q[..., 0], q[..., 1], q[..., 2], q[..., 3] return torch.stack( [ r * r - i * i - j * j + k * k, 2 * (r * i + j * k), 2 * (r * j - i * k), 2 * (r * i - j * k), -r * r + i * i - j * j + k * k, 2 * (i * j + r * k), 2 * (r * j + i * k), 2 * (i * j - r * k), -r * r - i * i + j * j + k * k, ], -1, ).view(*q.shape[:-1], 3, 3) def random_quaternions(n, dtype=torch.float32, device=None): u1, u2, u3 = torch.rand(3, n, dtype=dtype, device=device) return torch.stack( ( torch.sqrt(1 - u1) * torch.sin(2 * np.pi * u2), torch.sqrt(1 - u1) * torch.cos(2 * np.pi * u2), torch.sqrt(u1) * torch.sin(2 * np.pi * u3), torch.sqrt(u1) * torch.cos(2 * np.pi * u3), ), 1, ) def random_rotmat(n, dtype=torch.float32, device=None): return quaternions_to_SO3(random_quaternions(n, dtype, device)) def logsumexp(inputs, dim=None, keepdim=False): """Numerically stable logsumexp. https://github.com/pytorch/pytorch/issues/2591 Args: inputs: A Variable with any shape. dim: An integer. keepdim: A boolean. Returns: Equivalent of log(sum(exp(inputs), dim=dim, keepdim=keepdim)). """ # For a 1-D array x (any array along a single dimension), # log sum exp(x) = s + log sum exp(x - s) # with s = max(x) being a common choice. if dim is None: inputs = inputs.view(-1) dim = 0 s, _ = torch.max(inputs, dim=dim, keepdim=True) outputs = s + (inputs - s).exp().sum(dim=dim, keepdim=True).log() if not keepdim: outputs = outputs.squeeze(dim) return outputs def so3_entropy_old(w_eps, std, k=10): """ w_eps(Tensor of dim 3): sample from so3 covar(Tensor of dim 3x3): covariance of distribution on so3 k: 2k+1 samples for truncated summation """ # entropy of gaussian distribution on so3 # see appendix C of https://arxiv.org/pdf/1807.04689.pdf theta = w_eps.norm(p=2) u = w_eps / theta # 3 angles = ( 2 * np.pi * torch.arange(-k, k + 1, dtype=w_eps.dtype, device=w_eps.device) ) # 2k+1 theta_hat = theta + angles # 2k+1 x = u[None, :] * theta_hat[:, None] # 2k+1 , 3 log_p = Normal(torch.zeros(3, device=w_eps.device), std).log_prob(x) # 2k+1,3 clamp = 1e-3 log_vol = torch.log( (theta_hat**2).clamp(min=clamp) / (2 - 2 * torch.cos(theta)).clamp(min=clamp) ) # 2k+1 log_p = log_p.sum(-1) + log_vol entropy = -logsumexp(log_p) return entropy def so3_entropy(w_eps, std, k=10): """ w_eps(Tensor of dim Bx3): sample from so3 std(Tensor of dim Bx3): std of distribution on so3 k: Use 2k+1 samples for truncated summation """ # entropy of gaussian distribution on so3 # see appendix C of https://arxiv.org/pdf/1807.04689.pdf theta = w_eps.norm(p=2, dim=-1, keepdim=True) # [B, 1] u = w_eps / theta # [B, 3] angles = ( 2 * np.pi * torch.arange(-k, k + 1, dtype=w_eps.dtype, device=w_eps.device) ) # 2k+1 theta_hat = theta[:, None, :] + angles[:, None] # [B, 2k+1, 1] x = u[:, None, :] * theta_hat # [B, 2k+1 , 3] log_p = Normal(torch.zeros(3, device=w_eps.device), std).log_prob( x.permute([1, 0, 2]) ) # [2k+1, B, 3] log_p = log_p.permute([1, 0, 2]) # [B, 2k+1, 3] clamp = 1e-3 log_vol = torch.log( (theta_hat**2).clamp(min=clamp) / (2 - 2 * torch.cos(theta_hat)).clamp(min=clamp) ) # [B, 2k+1, 1] log_p = log_p.sum(-1) + log_vol.sum(-1) # [B, 2k+1] entropy = -logsumexp(log_p, -1) return entropy ================================================ FILE: cryodrgn/losses.py ================================================ """Equivariance loss for Encoder""" from __future__ import annotations import numpy as np import torch import torch.nn as nn import torch.nn.functional as F class EquivarianceLoss(nn.Module): """Equivariance loss for SO(2) subgroup.""" def __init__(self, model, D): super().__init__() self.model = model self.D = D def forward(self, img, encoding): """Rotate img by a random amount and compute difference in latent encoding""" n = img.shape[0] theta = torch.rand(n) * 2 * np.pi img = torch.unsqueeze(img, 1) img_rot = self.rotate(img, theta) img_rot = torch.squeeze(img_rot) img_rot_enc = self.model.encode(img_rot)[0] diffs = (encoding - img_rot_enc).pow(2).view(n, -1).sum(-1) return diffs.mean() def rotate(self, img, theta): cos = torch.cos(theta) sin = torch.sin(theta) rotT = torch.stack([cos, sin, -sin, cos], 1).view(-1, 2, 2) grid = self.model.lattice.coords[:, 0:2] @ rotT grid = grid.view(-1, self.D, self.D, 2) return F.grid_sample(img, grid, align_corners=False) # Loss utilities for DRGN-AI training (suffix style) # def l2_frequency_bias( y: torch.Tensor, freqs2d: torch.Tensor, mask: torch.Tensor, resolution: int, alpha: int = 1, ) -> torch.Tensor: loss = torch.mean( torch.sum( (resolution * freqs2d[mask].norm(p=2, dim=-1)) ** alpha * y**2, dim=-1 ) ) return loss def kl_divergence_conf(latent_variables_dict: dict[str, torch.Tensor]) -> torch.Tensor: z_mu = latent_variables_dict["z"] z_logvar = latent_variables_dict["z_logvar"] return torch.mean( torch.sum((1.0 + z_logvar - z_mu.pow(2) - z_logvar.exp()) / 2.0, dim=1), dim=0 ) def l1_regularizer(x: torch.Tensor) -> torch.Tensor: return torch.mean(torch.sum(torch.abs(x), dim=-1)) ================================================ FILE: cryodrgn/make_healpy.py ================================================ import json import healpy import numpy as np x = {} for r in range(7): Nside = 2 ** (r + 1) Npix = 12 * Nside * Nside theta, phi = healpy.pix2ang(Nside, np.arange(Npix), nest=True, lonlat=False) x[Nside] = [theta.tolist(), phi.tolist()] with open("healpy_grid.json", "w") as hf: json.dump(x, hf) ================================================ FILE: cryodrgn/masking.py ================================================ """Filters applied to lattice coordinates as part of training.""" import numpy as np import torch from scipy.ndimage import distance_transform_edt, binary_dilation import logging from typing import Optional, Union from cryodrgn.lattice import Lattice logger = logging.getLogger(__name__) def spherical_window_mask( vol: Optional[Union[np.ndarray, torch.Tensor]] = None, *, D: Optional[int] = None, in_rad: float = 1.0, out_rad: float = 1.0, ) -> torch.Tensor: """Create a radial mask centered within a square image with a soft or hard edge. Given a volume or a volume's dimension, this function creates a masking array with values of 1.0 for points within `in_rad` of the image's center, values of 0.0 for points beyond `out_rad` of the center, and linearly-interpolated values between 0.0 and 1.0 for points located between the two given radii. The default radii values create a mask circumscribed against the borders of the image with a hard edge. Arguments --------- vol: A volume array to create a mask for. D: Side length of the (square) image the mask is for. in_rad Inner radius (fractional float between 0 and 1) inside which all values are 1.0 out_rad Outer radius (fractional float between 0 and 1) beyond which all values are 0.0 Returns ------- mask A 2D torch.Tensor of shape (D,D) with mask values between 0 (masked) and 1 (unmasked) inclusive. """ if (vol is None) == (D is None): raise ValueError("Either `vol` or `D` must be specified!") if vol is not None: D = vol.shape[0] assert D % 2 == 0 assert in_rad <= out_rad x0, x1 = torch.meshgrid( torch.linspace(-1, 1, D + 1, dtype=torch.float32)[:-1], torch.linspace(-1, 1, D + 1, dtype=torch.float32)[:-1], indexing="ij", ) dists = (x0**2 + x1**2) ** 0.5 # Create a mask with a hard edge which goes directly from 1.0 to 0.0 if in_rad == out_rad: mask = (dists <= out_rad).float() # Create a mask with a soft edge between `in_rad` and `out_rad` else: mask = torch.minimum( torch.tensor(1.0), torch.maximum(torch.tensor(0.0), 1 - (dists - in_rad) / (out_rad - in_rad)), ) return mask def cosine_dilation_mask( vol: Union[np.ndarray, torch.Tensor], threshold: Optional[float] = None, dilation: int = 25, edge_dist: int = 15, apix: float = 1.0, verbose: bool = True, ) -> np.ndarray: """Create a radial mask centered within a square image with a cosine dilated edge. Given a volume, this function creates a masking array using a threshold density value where values are 1.0 for voxels within the threshold boundary plus an edge distance, 0.0 for voxels outside the threshold boundary plus an edge distance and an additional dilation distance, and values between 0.0 and 1.0 according to a binary cosine dilation between the edge distance and the dilation distance from the threshold boundary. Arguments --------- vol: A volume array to create a mask for. threshold: The density value to use as the initial threshold for masking. dilation: The amount to dilate the initial mask by in Angstroms. edge_dist: The width of the cosine edge in Angstroms. apix: The pixel size of the volume. verbose: Whether to log information about the mask creation. Returns ------- mask: A 3D numpy array of shape (D,D,D) with mask values between 0 (masked) and 1 (unmasked) inclusive. """ threshold = threshold or np.percentile(vol, 99.99) / 2 if verbose: logger.info(f"Mask A/px={apix:.5g}; Threshold={threshold:.5g}") x = np.array(vol >= threshold).astype(bool) dilate_val = int(dilation // apix) if dilate_val: if verbose: logger.info(f"Dilating initial vol>={threshold:3g} mask by {dilate_val} px") x = binary_dilation(x, iterations=dilate_val).astype(float) else: if verbose: logger.info("no mask dilation applied") dist_val = edge_dist / apix if verbose: logger.info(f"Width of cosine edge: {dist_val:.2f} px") if dist_val: y = distance_transform_edt(~x.astype(bool)) y[y > dist_val] = dist_val z = np.cos(np.pi * y / dist_val / 2) else: z = x.astype(float) return z.round(6) class CircularMask: """A circular lattice coordinate filter that is not updated over training.""" def __init__(self, lattice: Lattice, radius: int) -> None: self.lattice = lattice self.binary_mask = self.lattice.get_circular_mask(radius) self.current_radius = radius def update_radius(self, radius: int) -> None: self.binary_mask = self.lattice.get_circular_mask(radius) self.current_radius = radius def update_batch(self, total_images_count: int) -> None: pass def update_epoch(self, n_frequencies: int) -> None: pass def get_lf_submask(self) -> torch.Tensor: return self.lattice.get_circular_mask(self.current_radius // 2)[ self.binary_mask ] def get_hf_submask(self) -> torch.Tensor: return ~self.get_lf_submask() class FrequencyMarchingMask(CircularMask): """Circular lattice coordinate filters that are broadened as training proceeds.""" def __init__( self, lattice: Lattice, radius_max: int, radius: int = 3, add_one_every: int = 100000, ) -> None: super().__init__(lattice, radius) self.radius_max = radius_max self.radius_init = radius self.add_one_every = add_one_every def update_batch(self, total_images_count) -> None: new_radius = int(self.radius_init + total_images_count / self.add_one_every) if self.current_radius < new_radius <= self.radius_max: self.update_radius(new_radius) logger.info( f"Frequency marching mask updated, new radius = {self.current_radius}" ) def update_epoch(self, n_frequencies: int) -> None: self.update_radius(min(self.current_radius + n_frequencies, self.radius_max)) def reset(self) -> None: self.update_radius(self.radius_init) class FrequencyMarchingExpMask(FrequencyMarchingMask): def __init__( self, lattice: Lattice, radius_max: int, radius: int = 3, add_one_every: int = 100000, exp_factor=0.05, ) -> None: super().__init__(lattice, radius, radius_max, add_one_every) self.exp_factor = exp_factor def update_batch(self, total_images_count: int) -> None: new_radius = int( self.radius_init + np.exp((total_images_count / self.add_one_every) * self.exp_factor) - (1.0 / self.exp_factor) ) if self.current_radius < new_radius <= self.radius_max: self.update_radius(new_radius) logger.info( f"Exp. Frequency marching mask updated, " f"new radius = {self.current_radius}" ) ================================================ FILE: cryodrgn/metrics.py ================================================ """ Metrics """ import numpy as np import logging import torch from cryodrgn import lie_tools logger = logging.getLogger(__name__) def get_ref_matrix(r1, r2, i, flip=False): if flip: return np.matmul(r2[i].T, _flip(r1[i])) else: return np.matmul(r2[i].T, r1[i]) def _flip(rot): x = np.diag([1, 1, -1]).astype(rot.dtype) return np.matmul(x, rot) def align_rot(r1, r2, i, flip=False): if flip: return np.matmul(_flip(r2), get_ref_matrix(r1, r2, i, flip=True)) else: return np.matmul(r2, get_ref_matrix(r1, r2, i, flip=False)) def rigid_transform_3d(a, b): """ a: [batch_size, 3] (numpy) b: [batch_size, 3] (numpy) output: [3, 3] (numpy) """ a = np.transpose(a) b = np.transpose(b) H = a @ np.transpose(b) # find rotation u, s, vt = np.linalg.svd(H) r = vt.T @ u.T return r def align_view_dir(rot_gt_tensor, rot_pred_tensor): """ rot_gt_tensor: [n_rots, 3, 3] rot_pred_tensor: [n_rots, 3, 3] output: [n_rots, 3, 3], [n_rots, 3, 3], [n_rots, 3, 3] """ rot_pred = rot_pred_tensor.clone().numpy() rot_gt = rot_gt_tensor.clone().numpy() alignment = torch.tensor( rigid_transform_3d( lie_tools.rotmat_to_r3(rot_pred), lie_tools.rotmat_to_r3(rot_gt) ) ).float() rotmat_pred_aligned = alignment @ rot_pred_tensor rotmat_gt_aligned = alignment.permute(0, 1) @ rot_gt_tensor.float() euler_gt = lie_tools.rotmat_to_euler(rot_gt) euler_pred_aligned = lie_tools.rotmat_to_euler(rotmat_pred_aligned.clone().numpy()) euler_pred_aligned[..., 0] = euler_gt[..., 0] rotmat_pred_aligned = torch.tensor( lie_tools.euler_to_rotmat(euler_pred_aligned) ).float() rotmat_pred = alignment.permute(0, 1) @ rotmat_pred_aligned return rotmat_pred, rotmat_pred_aligned, rotmat_gt_aligned def align_rot_best(rot_gt_tensor, rot_pred_tensor, n_tries=100): """ rot_gt_tensor: [n_rots, 3, 3] rot_pred_tensor: [n_rots, 3, 3] n_tries: int output: [n_rots, 3, 3] (numpy), [n_rots, 3, 3] (numpy), float """ n_tries = min(n_tries, rot_gt_tensor.shape[0]) rot_gt = rot_gt_tensor.clone().numpy() rot_pred = rot_pred_tensor.clone().numpy() median = [] for i in range(n_tries): rot_pred_aligned = align_rot(rot_gt, rot_pred, i, flip=False) dists = frob_norm(rot_gt, rot_pred_aligned) median.append(np.median(dists)) median_flip = [] for i in range(n_tries): rot_pred_aligned = align_rot(rot_gt, rot_pred, i, flip=True) dists = frob_norm(rot_gt, rot_pred_aligned) median_flip.append(np.median(dists)) if np.min(median) < np.min(median_flip): logger.info("Correct Handedness") i_best = np.argmin(median) alignment_matrix = get_ref_matrix(rot_gt, rot_pred, i_best, flip=False) rot_pred_aligned = np.matmul(rot_pred, alignment_matrix) rot_gt_aligned = np.matmul(rot_gt, alignment_matrix.T) median_frob = np.min(median) else: logger.info("Flipped Handedness") i_best = np.argmin(median_flip) alignment_matrix = get_ref_matrix(rot_gt, rot_pred, i_best, flip=True) rot_pred_aligned = np.matmul(_flip(rot_pred), alignment_matrix) rot_gt_aligned = _flip(np.matmul(rot_gt, alignment_matrix.T)) median_frob = np.min(median_flip) return rot_pred_aligned, rot_gt_aligned, median_frob def frob_norm(r1, r2): """ r1: [n_rots, 3, 3] r2: [n_rots, 3, 3] output: float """ return np.sum((r1 - r2) ** 2, axis=(1, 2)) def get_angular_error(rot_gt, rot_pred): """ rot_gt: [n_rots, 3, 3] rot_pred: [n_rots, 3, 3] output: [n_rots] (numpy), float, float """ unitvec_gt = torch.tensor([0, 0, 1], dtype=torch.float32).reshape(3, 1) out_of_planes_gt = torch.sum(rot_gt * unitvec_gt, dim=-2) out_of_planes_gt = out_of_planes_gt.numpy() out_of_planes_gt /= np.linalg.norm(out_of_planes_gt, axis=-1, keepdims=True) out_of_planes_pred = torch.sum(rot_pred * unitvec_gt, dim=-2) out_of_planes_pred = out_of_planes_pred.numpy() out_of_planes_pred /= np.linalg.norm(out_of_planes_pred, axis=-1, keepdims=True) angles = ( np.arccos(np.clip(np.sum(out_of_planes_gt * out_of_planes_pred, -1), -1.0, 1.0)) * 180.0 / np.pi ) return angles, np.mean(angles), np.median(angles) def get_trans_metrics(trans_gt, trans_pred, rotmat, correct_global_trans=False): if correct_global_trans: b = torch.cat([(trans_pred - trans_gt)[:, 0], (trans_pred - trans_gt)[:, 1]], 0) matrix_a = torch.cat([rotmat[:, 0, :], rotmat[:, 1, :]], 0) u = torch.tensor(np.linalg.lstsq(matrix_a, b, rcond=-1)[0]).float() matrix_n = torch.tensor([[1, 0, 0], [0, 1, 0]]).reshape(1, 2, 3).float() batch_size = rotmat.shape[0] trans_pred_corr = trans_pred - torch.bmm( matrix_n.repeat(batch_size, 1, 1), (u @ rotmat.permute(0, 2, 1)).reshape(-1, 3, 1), ).reshape(-1, 2) else: trans_pred_corr = trans_pred dist = np.sum((trans_gt.numpy() - trans_pred_corr.numpy()) ** 2, axis=1) trans_metrics = { "rmse": np.sqrt(np.mean(dist)), "rmedse": np.sqrt(np.median(dist)), "mae": np.mean(np.sqrt(dist)), "medae": np.median(np.sqrt(dist)), } return trans_pred_corr, trans_gt, trans_metrics, dist ================================================ FILE: cryodrgn/models.py ================================================ """Pytorch models""" from typing import Optional, Tuple, Type, Sequence, Any import numpy as np import torch from torch import Tensor import torch.nn as nn import torch.nn.functional as F from torch.nn.parameter import Parameter from torch.nn.parallel import DataParallel from cryodrgn import fft, lie_tools, utils import cryodrgn.config from cryodrgn.lattice import Lattice Norm = Sequence[Any] # mean, std def unparallelize(model: nn.Module) -> nn.Module: if isinstance(model, DataParallelDecoder): return model.dp.module if isinstance(model, DataParallel): return model.module return model class HetOnlyVAE(nn.Module): # No pose inference def __init__( self, lattice: Lattice, qlayers: int, qdim: int, players: int, pdim: int, in_dim: int, zdim: int = 1, encode_mode: str = "resid", enc_mask=None, enc_type="linear_lowf", enc_dim=None, domain="fourier", activation=nn.ReLU, feat_sigma: Optional[float] = None, tilt_params={}, ): super(HetOnlyVAE, self).__init__() self.lattice = lattice self.zdim = zdim self.in_dim = in_dim self.enc_mask = enc_mask if encode_mode == "conv": self.encoder = ConvEncoder(qdim, zdim * 2) elif encode_mode == "resid": self.encoder = ResidLinearMLP( in_dim, qlayers, qdim, zdim * 2, activation, # nlayers # hidden_dim # out_dim ) elif encode_mode == "mlp": self.encoder = MLP( in_dim, qlayers, qdim, zdim * 2, activation # hidden_dim # out_dim ) # in_dim -> hidden_dim elif encode_mode == "tilt": self.encoder = TiltEncoder( in_dim, qlayers, qdim, tilt_params["t_emb_dim"], # embedding dim tilt_params["ntilts"], # number of encoded tilts tilt_params["tlayers"], tilt_params["tdim"], zdim * 2, # outdim activation, ) else: raise RuntimeError("Encoder mode {} not recognized".format(encode_mode)) self.encode_mode = encode_mode self.decoder = get_decoder( 3 + zdim, lattice.D, players, pdim, domain, enc_type, enc_dim, activation, feat_sigma, ) @classmethod def load(cls, config, weights=None, device=None): """Instantiate a model from a config.yaml Inputs: config (str, dict): Path to config.yaml or loaded config.yaml weights (str): Path to weights.pkl device: torch.device object Returns: HetOnlyVAE instance, Lattice instance """ cfg = cryodrgn.config.load(config) c = cfg["lattice_args"] lat = Lattice(c["D"], extent=c["extent"], device=device) c = cfg["model_args"] if c["enc_mask"] > 0: enc_mask = lat.get_circular_mask(c["enc_mask"]) in_dim = int(enc_mask.sum()) else: assert c["enc_mask"] == -1 enc_mask = None in_dim = lat.D**2 activation = {"relu": nn.ReLU, "leaky_relu": nn.LeakyReLU}[c["activation"]] model = HetOnlyVAE( lat, c["qlayers"], c["qdim"], c["players"], c["pdim"], in_dim, c["zdim"], encode_mode=c["encode_mode"], enc_mask=enc_mask, enc_type=c["pe_type"], enc_dim=c["pe_dim"], domain=c["domain"], activation=activation, feat_sigma=c["feat_sigma"], tilt_params=c.get("tilt_params", {}), ) if weights is not None: ckpt = torch.load(weights, map_location=device, weights_only=False) model.load_state_dict(ckpt["model_state_dict"]) if device is not None: model.to(device) return model, lat def reparameterize(self, mu, logvar): if not self.training: return mu std = torch.exp(0.5 * logvar) eps = torch.randn_like(std) return eps * std + mu def encode(self, *img) -> Tuple[Tensor, Tensor]: img = (x.view(x.shape[0], -1) for x in img) if self.enc_mask is not None: img = (x[:, self.enc_mask] for x in img) z = self.encoder(*img) return z[:, : self.zdim], z[:, self.zdim :] def cat_z(self, coords, z) -> Tensor: """ coords: Bx...x3 z: Bxzdim """ assert coords.size(0) == z.size(0), (coords.shape, z.shape) z = z.view(z.size(0), *([1] * (coords.ndimension() - 2)), self.zdim) z = torch.cat((coords, z.expand(*coords.shape[:-1], self.zdim)), dim=-1) return z def decode(self, coords, z=None) -> torch.Tensor: """ coords: BxNx3 image coordinates z: Bxzdim latent coordinate """ decoder = self.decoder assert isinstance(decoder, nn.Module) retval = decoder(self.cat_z(coords, z) if z is not None else coords) return retval # Need forward func for DataParallel -- TODO: refactor def forward(self, *args, **kwargs): return self.decode(*args, **kwargs) class Decoder(nn.Module): def eval_volume( self, coords: Tensor, D: int, extent: float, norm: Norm, zval: Optional[np.ndarray] = None, ) -> Tensor: """ Evaluate the model on a DxDxD volume Inputs: coords: lattice coords on the x-y plane (D^2 x 3) D: size of lattice extent: extent of lattice [-extent, extent] norm: data normalization zval: value of latent (zdim x 1) """ raise NotImplementedError def get_voxel_decoder(self) -> Optional["Decoder"]: return None class DataParallelDecoder(Decoder): def __init__(self, decoder: Decoder): super(DataParallelDecoder, self).__init__() self.dp = torch.nn.parallel.DataParallel(decoder) def eval_volume(self, *args, **kwargs): module = self.dp.module assert isinstance(module, Decoder) return module.eval_volume(*args, **kwargs) def forward(self, *args, **kwargs): return self.dp.module.forward(*args, **kwargs) def state_dict(self, *args, **kwargs): return self.dp.module.state_dict(*args, **kwargs) def load_decoder(config, weights=None, device=None) -> Tuple[Decoder, Lattice]: """ Instantiate a decoder model from a config.yaml Inputs: config (str, dict): Path to config.yaml or loaded config.yaml weights (str): Path to weights.pkl device: torch.device object Returns a decoder model """ cfg = cryodrgn.config.load(config) c = cfg["model_args"] D = cfg["lattice_args"]["D"] activation = {"relu": nn.ReLU, "leaky_relu": nn.LeakyReLU}[c["activation"]] model = get_decoder( 3 + c["zdim"], D, c["layers"], c["dim"], c["domain"], c["pe_type"], c["pe_dim"], activation, c["feat_sigma"], ) lattice = Lattice( cfg["lattice_args"]["D"], extent=cfg["lattice_args"]["extent"], device=device ) if weights is not None: ckpt = torch.load(weights, weights_only=False) model.load_state_dict(ckpt["model_state_dict"]) if device is not None: model.to(device) return model, lattice class PositionalDecoder(Decoder): def __init__( self, in_dim, D, nlayers, hidden_dim, activation, enc_type="linear_lowf", enc_dim=None, feat_sigma: Optional[float] = None, ): super(PositionalDecoder, self).__init__() assert in_dim >= 3 self.zdim = in_dim - 3 self.D = D self.D2 = D // 2 self.DD = 2 * (D // 2) self.enc_dim = self.D2 if enc_dim is None else enc_dim self.enc_type = enc_type self.in_dim = 3 * (self.enc_dim) * 2 + self.zdim self.decoder = ResidLinearMLP(self.in_dim, nlayers, hidden_dim, 1, activation) if enc_type == "gaussian": # We construct 3 * self.enc_dim random vector frequences, to match the original positional encoding: # In the positional encoding we produce self.enc_dim features for each of the x,y,z dimensions, # whereas in gaussian encoding we produce self.enc_dim features each with random x,y,z components # # Each of the random feats is the sine/cosine of the dot product of the coordinates with a frequency # vector sampled from a gaussian with std of feat_sigma rand_freqs = ( torch.randn((3 * self.enc_dim, 3), dtype=torch.float) * feat_sigma ) # make rand_feats a parameter so it is saved in the checkpoint, but do not perform SGD on it self.rand_freqs = Parameter(rand_freqs, requires_grad=False) else: self.rand_feats = None def positional_encoding_geom(self, coords): """Expand coordinates in the Fourier basis with geometrically spaced wavelengths from 2/D to 2pi""" if self.enc_type == "gaussian": return self.random_fourier_encoding(coords) freqs = torch.arange(self.enc_dim, dtype=torch.float, device=coords.device) if self.enc_type == "geom_ft": freqs = ( self.DD * np.pi * (2.0 / self.DD) ** (freqs / (self.enc_dim - 1)) ) # option 1: 2/D to 1 elif self.enc_type == "geom_full": freqs = ( self.DD * np.pi * (1.0 / self.DD / np.pi) ** (freqs / (self.enc_dim - 1)) ) # option 2: 2/D to 2pi elif self.enc_type == "geom_lowf": freqs = self.D2 * (1.0 / self.D2) ** ( freqs / (self.enc_dim - 1) ) # option 3: 2/D*2pi to 2pi elif self.enc_type == "geom_nohighf": freqs = self.D2 * (2.0 * np.pi / self.D2) ** ( freqs / (self.enc_dim - 1) ) # option 4: 2/D*2pi to 1 elif self.enc_type == "linear_lowf": return self.positional_encoding_linear(coords) else: raise RuntimeError("Encoding type {} not recognized".format(self.enc_type)) freqs = freqs.view(*[1] * len(coords.shape), -1) # 1 x 1 x D2 coords = coords.unsqueeze(-1) # B x 3 x 1 k = coords[..., 0:3, :] * freqs # B x 3 x D2 s = torch.sin(k) # B x 3 x D2 c = torch.cos(k) # B x 3 x D2 x = torch.cat([s, c], -1) # B x 3 x D x = x.view(*coords.shape[:-2], self.in_dim - self.zdim) # B x in_dim-zdim if self.zdim > 0: x = torch.cat([x, coords[..., 3:, :].squeeze(-1)], -1) assert x.shape[-1] == self.in_dim return x def random_fourier_encoding(self, coords): assert self.rand_freqs is not None # k = coords . rand_freqs # expand rand_freqs with singleton dimension along the batch dimensions # e.g. dim (1, ..., 1, n_rand_feats, 3) freqs = self.rand_freqs.view(*[1] * (len(coords.shape) - 1), -1, 3) * self.D2 kxkykz = coords[..., None, 0:3] * freqs # compute the x,y,z components of k k = kxkykz.sum(-1) # compute k s = torch.sin(k) c = torch.cos(k) x = torch.cat([s, c], -1) x = x.view(*coords.shape[:-1], self.in_dim - self.zdim) if self.zdim > 0: x = torch.cat([x, coords[..., 3:]], -1) assert x.shape[-1] == self.in_dim return x def positional_encoding_linear(self, coords): """Expand coordinates in the Fourier basis, i.e. cos(k*n/N), sin(k*n/N), n=0,...,N//2""" freqs = torch.arange(1, self.D2 + 1, dtype=torch.float, device=coords.device) freqs = freqs.view(*[1] * len(coords.shape), -1) # 1 x 1 x D2 coords = coords.unsqueeze(-1) # B x 3 x 1 k = coords[..., 0:3, :] * freqs # B x 3 x D2 s = torch.sin(k) # B x 3 x D2 c = torch.cos(k) # B x 3 x D2 x = torch.cat([s, c], -1) # B x 3 x D x = x.view(*coords.shape[:-2], self.in_dim - self.zdim) # B x in_dim-zdim if self.zdim > 0: x = torch.cat([x, coords[..., 3:, :].squeeze(-1)], -1) assert x.shape[-1] == self.in_dim return x def forward(self, coords: Tensor) -> Tensor: """Input should be coordinates from [-.5,.5]""" assert (coords[..., 0:3].abs() - 0.5 < 1e-4).all() return self.decoder(self.positional_encoding_geom(coords)) def eval_volume( self, coords: Tensor, D: int, extent: float, norm: Norm, zval: Optional[np.ndarray] = None, ) -> Tensor: """ Evaluate the model on a DxDxD volume Inputs: coords: lattice coords on the x-y plane (D^2 x 3) D: size of lattice extent: extent of lattice [-extent, extent] norm: data normalization zval: value of latent (zdim x 1) """ # Note: extent should be 0.5 by default, except when a downsampled # volume is generated assert extent <= 0.5 zdim = 0 z = torch.tensor([]) if zval is not None: zdim = len(zval) z = torch.tensor(zval, dtype=torch.float32, device=coords.device) vol_f = torch.zeros((D, D, D), dtype=torch.float32) assert not self.training # evaluate the volume by zslice to avoid memory overflows for i, dz in enumerate( np.linspace(-extent, extent, D, endpoint=True, dtype=np.float32) ): x = coords + torch.tensor([0, 0, dz], device=coords.device) if zval is not None: x = torch.cat((x, z.expand(x.shape[0], zdim)), dim=-1) with torch.no_grad(): y = self.forward(x) y = y.view(D, D) vol_f[i] = y vol_f = vol_f * norm[1] + norm[0] vol = fft.ihtn_center(vol_f[0:-1, 0:-1, 0:-1]) return vol class FTPositionalDecoder(Decoder): def __init__( self, in_dim: int, D: int, nlayers: int, hidden_dim: int, activation: Type, enc_type: str = "linear_lowf", enc_dim: Optional[int] = None, feat_sigma: Optional[float] = None, ): super(FTPositionalDecoder, self).__init__() assert in_dim >= 3 self.zdim = in_dim - 3 self.D = D self.D2 = D // 2 self.DD = 2 * (D // 2) self.enc_type = enc_type self.enc_dim = self.D2 if enc_dim is None else enc_dim self.in_dim = 3 * (self.enc_dim) * 2 + self.zdim self.decoder = ResidLinearMLP(self.in_dim, nlayers, hidden_dim, 2, activation) if enc_type == "gaussian": # We construct 3 * self.enc_dim random vector frequences, to match the original positional encoding: # In the positional encoding we produce self.enc_dim features for each of the x,y,z dimensions, # whereas in gaussian encoding we produce self.enc_dim features each with random x,y,z components # # Each of the random feats is the sine/cosine of the dot product of the coordinates with a frequency # vector sampled from a gaussian with std of feat_sigma rand_freqs = ( torch.randn((3 * self.enc_dim, 3), dtype=torch.float) * feat_sigma ) # make rand_feats a parameter so it is saved in the checkpoint, but do not perform SGD on it self.rand_freqs = Parameter(rand_freqs, requires_grad=False) else: self.rand_feats = None def positional_encoding_geom(self, coords: Tensor) -> Tensor: """Expand coordinates in the Fourier basis with geometrically spaced wavelengths from 2/D to 2pi""" if self.enc_type == "gaussian": return self.random_fourier_encoding(coords) freqs = torch.arange(self.enc_dim, dtype=torch.float, device=coords.device) if self.enc_type == "geom_ft": freqs = ( self.DD * np.pi * (2.0 / self.DD) ** (freqs / (self.enc_dim - 1)) ) # option 1: 2/D to 1 elif self.enc_type == "geom_full": freqs = ( self.DD * np.pi * (1.0 / self.DD / np.pi) ** (freqs / (self.enc_dim - 1)) ) # option 2: 2/D to 2pi elif self.enc_type == "geom_lowf": freqs = self.D2 * (1.0 / self.D2) ** ( freqs / (self.enc_dim - 1) ) # option 3: 2/D*2pi to 2pi elif self.enc_type == "geom_nohighf": freqs = self.D2 * (2.0 * np.pi / self.D2) ** ( freqs / (self.enc_dim - 1) ) # option 4: 2/D*2pi to 1 elif self.enc_type == "linear_lowf": return self.positional_encoding_linear(coords) else: raise RuntimeError("Encoding type {} not recognized".format(self.enc_type)) freqs = freqs.view(*[1] * len(coords.shape), -1) # 1 x 1 x D2 coords = coords.unsqueeze(-1) # B x 3 x 1 k = coords[..., 0:3, :] * freqs # B x 3 x D2 s = torch.sin(k) # B x 3 x D2 c = torch.cos(k) # B x 3 x D2 x = torch.cat([s, c], -1) # B x 3 x D x = x.view(*coords.shape[:-2], self.in_dim - self.zdim) # B x in_dim-zdim if self.zdim > 0: x = torch.cat([x, coords[..., 3:, :].squeeze(-1)], -1) assert x.shape[-1] == self.in_dim return x def random_fourier_encoding(self, coords): assert self.rand_freqs is not None # k = coords . rand_freqs # expand rand_freqs with singleton dimension along the batch dimensions # e.g. dim (1, ..., 1, n_rand_feats, 3) freqs = self.rand_freqs.view(*[1] * (len(coords.shape) - 1), -1, 3) * self.D2 kxkykz = coords[..., None, 0:3] * freqs # compute the x,y,z components of k k = kxkykz.sum(-1) # compute k s = torch.sin(k) c = torch.cos(k) x = torch.cat([s, c], -1) x = x.view(*coords.shape[:-1], self.in_dim - self.zdim) if self.zdim > 0: x = torch.cat([x, coords[..., 3:]], -1) assert x.shape[-1] == self.in_dim return x def positional_encoding_linear(self, coords: Tensor) -> Tensor: """Expand coordinates in the Fourier basis, i.e. cos(k*n/N), sin(k*n/N), n=0,...,N//2""" freqs = torch.arange(1, self.D2 + 1, dtype=torch.float, device=coords.device) freqs = freqs.view(*[1] * len(coords.shape), -1) # 1 x 1 x D2 coords = coords.unsqueeze(-1) # B x 3 x 1 k = coords[..., 0:3, :] * freqs # B x 3 x D2 s = torch.sin(k) # B x 3 x D2 c = torch.cos(k) # B x 3 x D2 x = torch.cat([s, c], -1) # B x 3 x D x = x.view(*coords.shape[:-2], self.in_dim - self.zdim) # B x in_dim-zdim if self.zdim > 0: x = torch.cat([x, coords[..., 3:, :].squeeze(-1)], -1) assert x.shape[-1] == self.in_dim return x def forward(self, lattice: Tensor) -> Tensor: """ Call forward on central slices only i.e. the middle pixel should be (0,0,0) lattice: B x N x 3+zdim """ # if ignore_DC = False, then the size of the lattice will be odd (since it # includes the origin), so we need to evaluate one additional pixel c = lattice.shape[-2] // 2 # top half cc = c + 1 if lattice.shape[-2] % 2 == 1 else c # include the origin assert abs(lattice[..., 0:3].mean()) < 1e-4, "{} != 0.0".format( lattice[..., 0:3].mean() ) image = torch.empty(lattice.shape[:-1], device=lattice.device) top_half = self.decode(lattice[..., 0:cc, :]) image[..., 0:cc] = top_half[..., 0] - top_half[..., 1] # the bottom half of the image is the complex conjugate of the top half image[..., cc:] = (top_half[..., 0] + top_half[..., 1])[ ..., np.arange(c - 1, -1, -1) ] return image def decode(self, lattice: Tensor): """Return FT transform""" assert (lattice[..., 0:3].abs() - 0.5 < 1e-4).all() # convention: only evalute the -z points w = lattice[..., 2] > 0.0 new_lattice = lattice.clone() # negate lattice coordinates where z > 0 new_lattice[..., 0:3][w] *= -1 result = self.decoder(self.positional_encoding_geom(new_lattice)) # replace with complex conjugate to get correct values for original lattice positions result[..., 1][w] *= -1 return result def eval_volume( self, coords: Tensor, D: int, extent: float, norm: Norm, zval: Optional[np.ndarray] = None, ) -> Tensor: """ Evaluate the model on a DxDxD volume Inputs: coords: lattice coords on the x-y plane (D^2 x 3) D: size of lattice extent: extent of lattice [-extent, extent] norm: data normalization zval: value of latent (zdim x 1) """ assert extent <= 0.5 zdim = 0 z = torch.tensor([]) if zval is not None: zdim = len(zval) z = torch.tensor(zval, dtype=torch.float32, device=coords.device) vol_f = torch.zeros((D, D, D), dtype=torch.float32, device=coords.device) assert not self.training # evaluate the volume by zslice to avoid memory overflows for i, dz in enumerate( np.linspace(-extent, extent, D, endpoint=True, dtype=np.float32) ): x = coords + torch.tensor([0, 0, dz], device=coords.device) keep = x.pow(2).sum(dim=1) <= extent**2 x = x[keep] if zval is not None: x = torch.cat((x, z.expand(x.shape[0], zdim)), dim=-1) with torch.no_grad(): if dz == 0.0: y = self.forward(x) else: y = self.decode(x) y = y[..., 0] - y[..., 1] slice_ = torch.zeros(D**2, device=coords.device) slice_[keep] = y slice_ = slice_.view(D, D) vol_f[i] = slice_ vol_f = vol_f * norm[1] + norm[0] vol = fft.ihtn_center( vol_f[:-1, :-1, :-1] ) # remove last +k freq for inverse FFT return vol class FTSliceDecoder(Decoder): """ Evaluate a central slice out of a 3D FT of a model, returns representation in Hartley reciprocal space Exploits the symmetry of the FT where F*(x,y) = F(-x,-y) and only evaluates half of the lattice. The decoder is f(x,y,z) => real, imag """ def __init__(self, in_dim: int, D: int, nlayers: int, hidden_dim: int, activation): """D: image width or height""" super(FTSliceDecoder, self).__init__() self.decoder = ResidLinearMLP(in_dim, nlayers, hidden_dim, 2, activation) D2 = int(D / 2) # various pixel indices to keep track of for forward_even self.center = D2 * D + D2 self.extra = np.arange( (D2 + 1) * D, D**2, D ) # bottom-left column without conjugate pair # evalute the top half of the image up through the center pixel # and extra bottom-left column (todo: just evaluate a D-1 x D-1 image so # we don't have to worry about this) self.all_eval = np.concatenate((np.arange(self.center + 1), self.extra)) # pixel indices for the top half of the image up to (but not incl) # the center pixel and excluding the top row and left-most column i, j = np.meshgrid(np.arange(1, D), np.arange(1, D2 + 1)) self.top = (j * D + i).ravel()[:-D2] # pixel indices for bottom half of the image after the center pixel # excluding left-most column and given in reverse order i, j = np.meshgrid(np.arange(1, D), np.arange(D2, D)) self.bottom_rev = (j * D + i).ravel()[D2:][::-1].copy() self.D = D self.D2 = D2 def forward(self, lattice): """ Call forward on central slices only i.e. the middle pixel should be (0,0,0) lattice: B x N x 3+zdim """ assert lattice.shape[-2] % 2 == 1 c = lattice.shape[-2] // 2 # center pixel assert lattice[..., c, 0:3].sum() == 0.0, "{} != 0.0".format( lattice[..., c, 0:3].sum() ) assert abs(lattice[..., 0:3].mean()) < 1e-4, "{} != 0.0".format( lattice[..., 0:3].mean() ) image = torch.empty(lattice.shape[:-1], device=lattice.device) top_half = self.decode(lattice[..., 0 : c + 1, :]) image[..., 0 : c + 1] = top_half[..., 0] - top_half[..., 1] # the bottom half of the image is the complex conjugate of the top half image[..., c + 1 :] = (top_half[..., 0] + top_half[..., 1])[ ..., np.arange(c - 1, -1, -1) ] return image def forward_even(self, lattice): """Extra bookkeeping with extra row/column for an even sized DFT""" image = torch.empty(lattice.shape[:-1], device=lattice.device) top_half = self.decode(lattice[..., self.all_eval, :]) image[..., self.all_eval] = top_half[..., 0] - top_half[..., 1] # the bottom half of the image is the complex conjugate of the top half image[..., self.bottom_rev] = ( top_half[..., self.top, 0] + top_half[..., self.top, 1] ) return image def decode(self, lattice): """Return FT transform""" # convention: only evalute the -z points w = lattice[..., 2] > 0.0 new_lattice = lattice.clone() # negate lattice coordinates where z > 0 new_lattice[..., 0:3][w] *= -1 result = self.decoder(new_lattice) # replace with complex conjugate to get correct values for original lattice positions result[..., 1][w] *= -1 return result def eval_volume( self, coords: Tensor, D: int, extent: float, norm: Norm, zval: Optional[np.ndarray] = None, ) -> Tensor: """ Evaluate the model on a DxDxD volume Inputs: coords: lattice coords on the x-y plane (D^2 x 3) D: size of lattice extent: extent of lattice [-extent, extent] norm: data normalization zval: value of latent (zdim x 1) """ if zval is not None: zdim = len(zval) z = torch.zeros(D**2, zdim, dtype=torch.float32) z += torch.tensor(zval, dtype=torch.float32, device=coords.device) else: z = None vol_f = torch.zeros((D, D, D), dtype=torch.float32) assert not self.training # evaluate the volume by zslice to avoid memory overflows for i, dz in enumerate( np.linspace(-extent, extent, D, endpoint=True, dtype=np.float32) ): x = coords + torch.tensor([0, 0, dz], device=coords.device) if zval is not None: assert z is not None x = torch.cat((x, z), dim=-1) with torch.no_grad(): y = self.decode(x) y = y[..., 0] - y[..., 1] y = y.view(D, D).cpu() vol_f[i] = y vol_f = vol_f * norm[1] + norm[0] vol_f = utils.zero_sphere(vol_f) vol = fft.ihtn_center( vol_f[:-1, :-1, :-1] ) # remove last +k freq for inverse FFT return vol def get_decoder( in_dim: int, D: int, layers: int, dim: int, domain: str, enc_type: str, enc_dim: Optional[int] = None, activation: Type = nn.ReLU, feat_sigma: Optional[float] = None, ) -> Decoder: if enc_type == "none": if domain == "hartley": model = ResidLinearMLP(in_dim, layers, dim, 1, activation) else: model = FTSliceDecoder(in_dim, D, layers, dim, activation) else: model_t = PositionalDecoder if domain == "hartley" else FTPositionalDecoder model = model_t( in_dim, D, layers, dim, activation, enc_type=enc_type, enc_dim=enc_dim, feat_sigma=feat_sigma, ) return model class VAE(nn.Module): def __init__( self, lattice, qlayers: int, qdim: int, players: int, pdim: int, encode_mode: str = "mlp", no_trans: bool = False, enc_mask: Optional[Tensor] = None, ): super(VAE, self).__init__() self.lattice = lattice self.D = lattice.D if enc_mask is not None: self.in_dim = ( lattice.D * lattice.D if enc_mask is None else int(enc_mask.sum()) ) self.enc_mask = enc_mask assert qlayers > 2 if encode_mode == "conv": self.encoder = ConvEncoder(qdim, qdim) elif encode_mode == "resid": self.encoder = ResidLinearMLP( self.in_dim, qlayers - 2, # -2 bc we add 2 more layers in the homeomorphic encoer qdim, # hidden_dim qdim, # out_dim nn.ReLU, ) # in_dim -> hidden_dim elif encode_mode == "mlp": self.encoder = MLP( self.in_dim, qlayers - 2, qdim, qdim, nn.ReLU # hidden_dim # out_dim ) # in_dim -> hidden_dim else: raise RuntimeError("Encoder mode {} not recognized".format(encode_mode)) # predict rotation and translation in two completely separate NNs # self.so3_encoder = SO3reparameterize(qdim) # hidden_dim -> SO(3) latent variable # self.trans_encoder = ResidLinearMLP(nx*ny, 5, qdim, 4, nn.ReLU) # or predict rotation/translations from intermediate encoding self.so3_encoder = SO3reparameterize( qdim, 1, qdim ) # hidden_dim -> SO(3) latent variable self.trans_encoder = ResidLinearMLP(qdim, 1, qdim, 4, nn.ReLU) self.decoder = FTSliceDecoder(3, self.D, players, pdim, nn.ReLU) self.no_trans = no_trans def reparameterize(self, mu: Tensor, logvar: Tensor) -> Tensor: if not self.training: return mu std = torch.exp(0.5 * logvar) eps = torch.randn_like(std) return eps * std + mu def encode(self, img) -> Tuple[Tensor, Tensor, Optional[Tensor], Optional[Tensor]]: """img: BxDxD""" img = img.view(img.size(0), -1) if self.enc_mask is not None: img = img[:, self.enc_mask] enc = nn.ReLU()(self.encoder(img)) z_mu, z_std = self.so3_encoder(enc) if self.no_trans: tmu, tlogvar = (None, None) else: z = self.trans_encoder(enc) tmu, tlogvar = z[:, :2], z[:, 2:] return z_mu, z_std, tmu, tlogvar def eval_volume(self, norm) -> Tensor: return self.decoder.eval_volume( self.lattice.coords, self.D, self.lattice.extent, norm ) def decode(self, rot): # transform lattice by rot.T x = self.lattice.coords @ rot # R.T*x y_hat = self.decoder(x) y_hat = y_hat.view(-1, self.D, self.D) return y_hat def forward(self, img: Tensor): z_mu, z_std, tmu, tlogvar = self.encode(img) rot, w_eps = self.so3_encoder.sampleSO3(z_mu, z_std) # transform lattice by rot and predict image y_hat = self.decode(rot) if not self.no_trans: # translate image by t assert tmu is not None and tlogvar is not None B = img.size(0) t = self.reparameterize(tmu, tlogvar) t = t.unsqueeze(1) # B x 1 x 2 img = self.lattice.translate_ht(img.view(B, -1), t) img = img.view(B, self.D, self.D) return y_hat, img, z_mu, z_std, w_eps, tmu, tlogvar class TiltVAE(nn.Module): def __init__( self, lattice, tilt, qlayers, qdim, players, pdim, no_trans=False, enc_mask=None ): super(TiltVAE, self).__init__() self.lattice = lattice self.D = lattice.D self.in_dim = lattice.D * lattice.D if enc_mask is None else enc_mask.sum() self.enc_mask = enc_mask assert qlayers > 3 self.encoder = ResidLinearMLP(self.in_dim, qlayers - 3, qdim, qdim, nn.ReLU) self.so3_encoder = SO3reparameterize( 2 * qdim, 3, qdim ) # hidden_dim -> SO(3) latent variable self.trans_encoder = ResidLinearMLP(2 * qdim, 2, qdim, 4, nn.ReLU) self.decoder = FTSliceDecoder(3, self.D, players, pdim, nn.ReLU) assert tilt.shape == (3, 3), "Rotation matrix input required" self.tilt = torch.tensor(tilt) self.no_trans = no_trans def reparameterize(self, mu, logvar): if not self.training: return mu std = torch.exp(0.5 * logvar) eps = torch.randn_like(std) return eps * std + mu def eval_volume(self, norm) -> Tensor: return self.decoder.eval_volume( self.lattice.coords, self.D, self.lattice.extent, norm ) def encode(self, img, img_tilt): img = img.view(img.size(0), -1) img_tilt = img_tilt.view(img_tilt.size(0), -1) if self.enc_mask is not None: img = img[:, self.enc_mask] img_tilt = img_tilt[:, self.enc_mask] enc1 = self.encoder(img) enc2 = self.encoder(img_tilt) enc = torch.cat((enc1, enc2), -1) # then nn.ReLU? z_mu, z_std = self.so3_encoder(enc) rot, w_eps = self.so3_encoder.sampleSO3(z_mu, z_std) if self.no_trans: tmu, tlogvar, t = (None, None, None) else: z = self.trans_encoder(enc) tmu, tlogvar = z[:, :2], z[:, 2:] t = self.reparameterize(tmu, tlogvar) return z_mu, z_std, w_eps, rot, tmu, tlogvar, t def forward(self, img, img_tilt): B = img.size(0) z_mu, z_std, w_eps, rot, tmu, tlogvar, t = self.encode(img, img_tilt) if not self.no_trans: assert t is not None t = t.unsqueeze(1) # B x 1 x 2 img = self.lattice.translate_ht(img.view(B, -1), -t) img_tilt = self.lattice.translate_ht(img_tilt.view(B, -1), -t) img = img.view(B, self.D, self.D) img_tilt = img_tilt.view(B, self.D, self.D) # rotate lattice by rot.T x = self.lattice.coords @ rot # R.T*x y_hat = self.decoder(x) y_hat = y_hat.view(-1, self.D, self.D) # tilt series pair x = self.lattice.coords @ self.tilt @ rot y_hat2 = self.decoder(x) y_hat2 = y_hat2.view(-1, self.D, self.D) return y_hat, y_hat2, img, img_tilt, z_mu, z_std, w_eps, tmu, tlogvar # fixme: this is half-deprecated (not used in TiltVAE, but still used in tilt BNB) class TiltEncoder(nn.Module): def __init__( self, in_dim, nlayers, hidden_dim, out_dim, ntilts, nlayers2, hidden_dim2, out_dim2, activation, ): super(TiltEncoder, self).__init__() self.encoder1 = ResidLinearMLP(in_dim, nlayers, hidden_dim, out_dim, activation) self.encoder2 = ResidLinearMLP( out_dim * ntilts, nlayers2, hidden_dim2, out_dim2, activation ) self.in_dim = in_dim self.in_dim2 = out_dim * ntilts def forward(self, x): x = self.encoder1(x) z = self.encoder2(x.view(-1, self.in_dim2)) return z class ResidLinearMLP(Decoder): def __init__( self, in_dim: int, nlayers: int, hidden_dim: int, out_dim: int, activation: Type, ): super(ResidLinearMLP, self).__init__() layers = [ ( ResidLinear(in_dim, hidden_dim) if in_dim == hidden_dim else MyLinear(in_dim, hidden_dim) ), activation(), ] for n in range(nlayers): layers.append(ResidLinear(hidden_dim, hidden_dim)) layers.append(activation()) layers.append( ResidLinear(hidden_dim, out_dim) if out_dim == hidden_dim else MyLinear(hidden_dim, out_dim) ) self.main = nn.Sequential(*layers) def forward(self, x): flat = x.view(-1, x.shape[-1]) ret_flat = self.main(flat) ret = ret_flat.view(*x.shape[:-1], ret_flat.shape[-1]) return ret def eval_volume( self, coords: Tensor, D: int, extent: float, norm: Norm, zval=None ) -> Tensor: """ Evaluate the model on a DxDxD volume Inputs: coords: lattice coords on the x-y plane (D^2 x 3) D: size of lattice extent: extent of lattice [-extent, extent] norm: data normalization zval: value of latent (zdim x 1) """ # Note: extent should be 0.5 by default, except when a downsampled # volume is generated if zval is not None: zdim = len(zval) z = torch.zeros(D**2, zdim, dtype=torch.float32, device=coords.device) z += torch.tensor(zval, dtype=torch.float32, device=coords.device) vol_f = torch.zeros((D, D, D), dtype=torch.float32) assert not self.training # evaluate the volume by zslice to avoid memory overflows for i, dz in enumerate( np.linspace(-extent, extent, D, endpoint=True, dtype=np.float32) ): x = coords + torch.tensor([0, 0, dz], device=coords.device) if zval is not None: x = torch.cat((x, zval), dim=-1) with torch.no_grad(): y = self.forward(x) y = y.view(D, D).cpu() vol_f[i] = y vol_f = vol_f * norm[1] + norm[0] vol = fft.ihtn_center( vol_f[0:-1, 0:-1, 0:-1] ) # remove last +k freq for inverse FFT return vol def half_linear(input, weight, bias): # print('half', input.shape, weight.shape) return F.linear(input, weight.half(), bias.half()) def single_linear(input, weight, bias): # print('single', input.shape, weight.shape) # assert input.shape[0] < 10000 return F.linear(input, weight, bias) class MyLinear(nn.Linear): def forward(self, input): if input.dtype == torch.half: return half_linear( input, self.weight, self.bias ) # F.linear(input, self.weight.half(), self.bias.half()) else: return single_linear( input, self.weight, self.bias ) # F.linear(input, self.weight, self.bias) class ResidLinear(nn.Module): def __init__(self, nin, nout): super(ResidLinear, self).__init__() self.linear = MyLinear(nin, nout) # self.linear = nn.utils.weight_norm(MyLinear(nin, nout)) def forward(self, x): z = self.linear(x) + x return z class MLP(nn.Module): def __init__( self, in_dim: int, nlayers: int, hidden_dim: int, out_dim: int, activation: Type, ): super(MLP, self).__init__() layers = [MyLinear(in_dim, hidden_dim), activation()] for n in range(nlayers): layers.append(MyLinear(hidden_dim, hidden_dim)) layers.append(activation()) layers.append(MyLinear(hidden_dim, out_dim)) self.main = nn.Sequential(*layers) def forward(self, x): return self.main(x) # Adapted from soumith DCGAN class ConvEncoder(nn.Module): def __init__(self, hidden_dim, out_dim): super(ConvEncoder, self).__init__() ndf = hidden_dim self.main = nn.Sequential( # input is 1 x 64 x 64 nn.Conv2d(1, ndf, 4, 2, 1, bias=False), nn.LeakyReLU(0.2, inplace=True), # state size. (ndf) x 32 x 32 nn.Conv2d(ndf, ndf * 2, 4, 2, 1, bias=False), # nn.BatchNorm2d(ndf * 2), nn.LeakyReLU(0.2, inplace=True), # state size. (ndf*2) x 16 x 16 nn.Conv2d(ndf * 2, ndf * 4, 4, 2, 1, bias=False), # nn.BatchNorm2d(ndf * 4), nn.LeakyReLU(0.2, inplace=True), # state size. (ndf*4) x 8 x 8 nn.Conv2d(ndf * 4, ndf * 8, 4, 2, 1, bias=False), # nn.BatchNorm2d(ndf * 8), nn.LeakyReLU(0.2, inplace=True), # state size. (ndf*8) x 4 x 4 nn.Conv2d(ndf * 8, out_dim, 4, 1, 0, bias=False), # state size. out_dims x 1 x 1 ) def forward(self, x): x = x.view(-1, 1, 64, 64) x = self.main(x) return x.view(x.size(0), -1) # flatten class SO3reparameterize(nn.Module): """Reparameterize R^N encoder output to SO(3) latent variable""" def __init__(self, input_dims, nlayers: int, hidden_dim: int): super().__init__() if nlayers is not None: self.main = ResidLinearMLP(input_dims, nlayers, hidden_dim, 9, nn.ReLU) else: self.main = MyLinear(input_dims, 9) # start with big outputs # self.s2s2map.weight.data.uniform_(-5,5) # self.s2s2map.bias.data.uniform_(-5,5) def sampleSO3( self, z_mu: torch.Tensor, z_std: torch.Tensor ) -> Tuple[torch.Tensor, torch.Tensor]: """ Reparameterize SO(3) latent variable # z represents mean on S2xS2 and variance on so3, which enocdes a Gaussian distribution on SO3 # See section 2.5 of http://ethaneade.com/lie.pdf """ # resampling trick if not self.training: return z_mu, z_std eps = torch.randn_like(z_std) w_eps = eps * z_std rot_eps = lie_tools.expmap(w_eps) # z_mu = lie_tools.quaternions_to_SO3(z_mu) rot_sampled = z_mu @ rot_eps return rot_sampled, w_eps def forward(self, x) -> Tuple[torch.Tensor, torch.Tensor]: z = self.main(x) z1 = z[:, :3].double() z2 = z[:, 3:6].double() z_mu = lie_tools.s2s2_to_SO3(z1, z2).float() logvar = z[:, 6:] z_std = torch.exp(0.5 * logvar) # or could do softplus return z_mu, z_std ================================================ FILE: cryodrgn/models_ai.py ================================================ """ Models """ import numpy as np import torch import torch.nn as nn import torch.nn.functional as F import time from cryodrgn import fft from cryodrgn import lie_tools from cryodrgn.masking import CircularMask import cryodrgn.pose_search_ai as pose_search class MyDataParallel(nn.DataParallel): def __getattr__(self, name): try: return super().__getattr__(name) except AttributeError: return getattr(self.module, name) class DrgnAI(nn.Module): def __init__( self, lattice, output_mask, n_particles_dataset, n_tilts_dataset, cnn_params, conf_regressor_params, hyper_volume_params, resolution_encoder=64, no_trans=False, use_gt_poses=False, use_gt_trans=False, will_use_point_estimates=False, ps_params=None, verbose_time=False, pretrain_with_gt_poses=False, n_tilts_pose_search=1, ): """ lattice: Lattice output_mask: Mask n_particles_dataset: int n_tilts_dataset: int cnn_params: dict conf: bool depth_cnn: int channels_cnn: int kernel_size_cnn: int conf_regressor_params: dict z_dim: int std_z_init: float variational: bool hyper_volume_params: dict n_layers: int hidden_dim: it pe_type: str pe_dim: int feat_sigma: float domain: str extent: float pe_type_conf: str or None resolution_encoder: int no_trans: bool use_gt_poses: bool use_gt_trans: bool will_use_point_estimates: bool ps_params: dict 'l_min': int 'l_max': int 't_extent': float 't_n_grid': int 'niter': int 'nkeptposes': int 'base_healpy': int 't_xshift': float 't_yshift': float verbose_time: bool pretrain_with_gt_poses: bool n_tilts_pose_search: int """ super(DrgnAI, self).__init__() self.lattice = lattice self.D = lattice.D self.output_mask = output_mask self.verbose_time = verbose_time self.n_tilts_pose_search = n_tilts_pose_search # will be moved to the local gpu of each replica self.coords = nn.Parameter( self.lattice.coords, requires_grad=False ) # [D * D, 3] self.freqs2d = nn.Parameter(self.lattice.freqs2d, requires_grad=False) if ps_params is not None: self.base_shifts = nn.Parameter( pose_search.get_base_shifts(ps_params), requires_grad=False ) self.base_rot = nn.Parameter( pose_search.get_base_rot(ps_params), requires_grad=False ) self.so3_base_quat = nn.Parameter( pose_search.get_so3_base_quat(ps_params), requires_grad=False ) self.base_inplane = nn.Parameter( pose_search.get_base_inplane(ps_params), requires_grad=False ) self.no_trans = no_trans self.z_dim = conf_regressor_params["z_dim"] self.variational_conf = conf_regressor_params["variational"] self.std_z_init = conf_regressor_params["std_z_init"] self.pose_only = False self.use_point_estimates = False self.pretrain = False self.is_in_pose_search_step = False self.use_point_estimates_conf = False # pose if not use_gt_poses and will_use_point_estimates: self.pose_table = PoseTable( n_tilts_dataset, self.no_trans, self.D, use_gt_trans ) # conformation if self.z_dim > 0: if cnn_params["conf"]: self.conf_cnn = SharedCNN( resolution_encoder if resolution_encoder is not None else self.D - 1, cnn_params["depth_cnn"], cnn_params["channels_cnn"], cnn_params["kernel_size_cnn"], 1, ) final_channels = self.conf_cnn.final_channels final_size = self.conf_cnn.final_size self.conf_regressor = ConfRegressor( final_channels, final_size, conf_regressor_params["z_dim"], conf_regressor_params["std_z_init"], conf_regressor_params["variational"], ) else: self.conf_table = ConfTable( n_particles_dataset, self.z_dim, conf_regressor_params["variational"], conf_regressor_params["std_z_init"], ) self.use_gt_poses = use_gt_poses self.use_gt_trans = use_gt_trans self.pretrain_with_gt_poses = pretrain_with_gt_poses # pose search parameters self.ps_params = ps_params self.trans_search_factor = None if ps_params is not None and ps_params["no_trans_search_at_pose_search"]: self.trans_search_factor = 0.0 # hyper-volume if not hyper_volume_params["explicit_volume"]: self.hypervolume = HyperVolume( self.D, self.z_dim, hyper_volume_params["n_layers"], hyper_volume_params["hidden_dim"], hyper_volume_params["pe_type"], hyper_volume_params["pe_dim"], hyper_volume_params["feat_sigma"], hyper_volume_params["domain"], pe_type_conf=hyper_volume_params["pe_type_conf"], ) else: self.hypervolume = VolumeExplicit( self.D, hyper_volume_params["domain"], hyper_volume_params["extent"] ) def update_trans_search_factor(self, ratio): if self.trans_search_factor is not None: self.trans_search_factor = ratio def forward(self, in_dict): """ Merges encoding and decoding steps for data parallelization. in_dict: dict (not in pose supervision step) index: [batch_size] y: [batch_size(, n_tilts), D, D] y_real: [batch_size(, n_tilts), D - 1, D - 1] R: [batch_size(, n_tilts), 3, 3] t: [batch_size(, n_tilts), 2] tilt_index: [batch_size(, n_tilts)] ctf: [batch_size(, n_tilts), D, D] or (in pose supervision step) y_real: [batch_size, D - 1, D - 1] ind: [batch_size] R: [batch_size, 3, 3] t: [batch_size, 2] out_dict: y_pred: [batch_size, n_pts] y_gt_processed: [batch_size, n_pts] R: [batch_size, 3, 3] t: [batch_size, 2] z: [batch_size, z_dim] z_logvar: [batch_size, z_dim] time_encoder: [1] time_decoder: [1] """ device = self.coords.device if self.verbose_time: torch.cuda.synchronize(device) start_time_encoder = time.time() latent_variables_dict = self.encode(in_dict, ctf=in_dict["ctf"]) in_dict["tilt_index"] = in_dict["tilt_index"].reshape(-1) if self.verbose_time: torch.cuda.synchronize(device) start_time_decoder = time.time() y_pred, y_gt_processed, times, latent_variables_dict = self.decode( latent_variables_dict, in_dict["ctf"], in_dict["y"] ) if self.verbose_time: torch.cuda.synchronize() end_time = time.time() out_dict = {"y_pred": y_pred, "y_gt_processed": y_gt_processed} if self.verbose_time: out_dict["time_encoder"] = ( torch.tensor([start_time_decoder - start_time_encoder]) .float() .to(device) ) out_dict["time_decoder"] = ( torch.tensor([end_time - start_time_decoder]).float().to(device) ) out_dict["time_decoder_coords"] = ( torch.tensor([times["coords"]]).float().to(device) ) out_dict["time_decoder_query"] = ( torch.tensor([times["query"]]).float().to(device) ) for key in latent_variables_dict.keys(): out_dict[key] = latent_variables_dict[key] return out_dict @staticmethod def process_y_real(in_dict): y_real = in_dict["y_real"] return y_real[..., None, :, :] def encode(self, in_dict, ctf=None): """ in_dict: dict index: [batch_size] y: [batch_size(, n_tilts), D, D] y_real: [batch_size(, n_tilts), D - 1, D - 1] R: [batch_size(, n_tilts), 3, 3] t: [batch_size(, n_tilts), 2] tilt_index: [batch_size( * n_tilts)] ctf: [batch_size(, n_tilts), D, D] output: dict R: [batch_size(, n_tilts), 3, 3] t: [batch_size(, n_tilts), 2] z: [batch_size, z_dim] z_logvar: [batch_size, z_dim] """ latent_variables_dict = {} z = None device = self.coords.device batch_size = in_dict["y"].shape[0] # conformation if self.z_dim > 0: # pretrain and pose only if self.pose_only: z = self.std_z_init * torch.randn( (batch_size, self.z_dim), dtype=torch.float32, device=device ) conf_dict = {"z": z} if self.variational_conf: logvar = torch.ones( (batch_size, self.z_dim), dtype=torch.float32, device=device ) conf_dict["z_logvar"] = logvar # amortized inference elif not self.use_point_estimates_conf: y_real = self.process_y_real(in_dict) particles_real = y_real.mean(1) if y_real.ndim == 5 else y_real conf_features = self.conf_cnn(particles_real) conf_dict = self.conf_regressor(conf_features) # latent optimization else: conf_dict = self.conf_table(in_dict) z = conf_dict["z"] for key in conf_dict: latent_variables_dict[key] = conf_dict[key] # use gt poses if self.use_gt_poses or (self.pretrain and self.pretrain_with_gt_poses): rots = in_dict["R"] pose_dict = {"R": rots} if not self.no_trans: trans = in_dict["t"] pose_dict["t"] = trans # random poses elif self.pretrain: in_dim = in_dict["y"].shape[:-2] device = in_dict["y_real"].device pose_dict = {"R": lie_tools.random_rotmat(np.prod(in_dim), device=device)} pose_dict["R"] = pose_dict["R"].reshape(*in_dim, 3, 3) if not self.no_trans: pose_dict["t"] = torch.zeros((*in_dim, 2)).float().to(device) # use pose search elif self.is_in_pose_search_step: self.hypervolume.eval() rot, trans = pose_search.opt_theta_trans( self, in_dict["y"], self.lattice, self.ps_params, z=z, ctf_i=ctf, gt_trans=in_dict["t"] if not self.no_trans and self.use_gt_trans else None, trans_search_factor=self.trans_search_factor, ) pose_dict = {"R": rot, "index": in_dict["index"]} if not self.no_trans: pose_dict["t"] = trans self.hypervolume.train() # use point estimates else: assert self.use_point_estimates pose_dict = self.pose_table(in_dict) for key in pose_dict: latent_variables_dict[key] = pose_dict[key] return latent_variables_dict def decode(self, latent_variables_dict, ctf_local, y_gt): """ latent_variables_dict: dict R: [batch_size(, n_tilts), 3, 3] t: [batch_size(, n_tilts), 2] z: [batch_size, z_dim] z_logvar: [batch_size, z_dim] ctf_local: [batch_size(, n_tilts), D, D] y_gt: [batch_size(, n_tilts), D, D] output: [batch_size(, n_tilts), n_pts], [batch_size, n_pts], dict ('coords': float, 'query': float) """ rots = latent_variables_dict["R"] in_shape = latent_variables_dict["R"].shape[:-2] z = None # sample conformations if self.z_dim > 0: if self.variational_conf: z = sample_conf( latent_variables_dict["z"], latent_variables_dict["z_logvar"] ) else: z = latent_variables_dict["z"] # generate slices device = self.coords.device if self.verbose_time: torch.cuda.synchronize(device) start_time_coords = time.time() x = ( self.coords[self.output_mask.binary_mask] @ rots ) # batch_size(, n_tilts), n_pts, 3 if self.verbose_time: torch.cuda.synchronize(device) start_time_query = time.time() y_pred = self.hypervolume(x, z) # batch_size(, n_tilts), n_pts if self.verbose_time: torch.cuda.synchronize(device) end_time_query = time.time() times = { "coords": start_time_query - start_time_coords, "query": end_time_query - start_time_query, } # apply ctf y_pred = self.apply_ctf(y_pred, ctf_local) # batch_size(, n_tilts), n_pts # apply translations (to gt) if not self.no_trans: trans = latent_variables_dict["t"][..., None, :].reshape(-1, 1, 2) y_gt_processed = self.lattice.translate_ht( y_gt.reshape(-1, self.lattice.D**2), trans ).reshape(*in_shape, -1) y_gt_processed = y_gt_processed[..., self.output_mask.binary_mask] else: y_gt_processed = y_gt.reshape(*in_shape, -1) y_gt_processed = y_gt_processed[..., self.output_mask.binary_mask] return y_pred, y_gt_processed, times, latent_variables_dict def eval_on_slice(self, x, z=None): """ x: [batch_size, (nq, ) n_pts, 3] z: [batch_size, z_dim] output: [..., n_pts] """ if x.dim() == 4: batch_size, nq, n_pts, _3 = x.shape x = x.reshape(batch_size, nq * n_pts, 3) y_pred = self.hypervolume(x, z) y_pred = y_pred.reshape(batch_size, nq, n_pts) else: y_pred = self.hypervolume(x, z) return y_pred def apply_ctf(self, y_pred, ctf_local): """ y_pred: [batch_size(, n_tilts), n_pts] ctf_local: [batch_size(, n_tilts), D, D] output: [batch_size(, n_tilts), n_pts] """ ctf_local = ctf_local.reshape(*ctf_local.shape[:-2], -1)[ ..., self.output_mask.binary_mask ] y_pred = ctf_local * y_pred return y_pred def eval_volume(self, norm, zval=None): """ norm: (mean, std) zval: [z_dim] """ return eval_volume_method( self.hypervolume, self.lattice, self.z_dim, norm, zval=zval, radius=self.output_mask.current_radius, ) @classmethod def load(cls, config, weights=None, device=None): """ Instantiate a model from a config.pkl Inputs: config (str, dict): Path to config.pkl or loaded config.pkl weights (str): Path to weights.pkl device: torch.device object Returns: DrgnAI instance, Lattice instance """ pass def sample_conf(z_mu, z_logvar): """ z_mu: [batch_size, z_dim] z_logvar: [batch_size, z_dim] output: [batch_size, z_dim] """ # std = nn.Softplus(beta=2)(.5 * z_logvar) # std = nn.Softplus(beta=1)(z_logvar) std = torch.exp(0.5 * z_logvar) eps = torch.randn_like(std) z = eps * std + z_mu return z def eval_volume_method(hypervolume, lattice, z_dim, norm, zval=None, radius=None): """ hypervolume: HyperVolume lattice: Lattice z_dim: int norm: (mean, std) zval: [z_dim] radius: int """ coords = lattice.coords extent = lattice.extent resolution = lattice.D radius_normalized = extent * 2 * radius / resolution z = None if zval is not None: z = torch.tensor(zval, dtype=torch.float32, device=coords.device).reshape( 1, z_dim ) volume = np.zeros((resolution, resolution, resolution), dtype=np.float32) assert not hypervolume.training with torch.no_grad(): for i, dz in enumerate( np.linspace(-extent, extent, resolution, endpoint=True, dtype=np.float32) ): x = coords + torch.tensor([0, 0, dz], device=coords.device) x = x.reshape(1, -1, 3) y = hypervolume(x, z) slice_radius = int( np.sqrt(max(radius_normalized**2 - dz**2, 0.0)) * resolution ) slice_mask = CircularMask(lattice, slice_radius).binary_mask y[0, ~slice_mask] = 0.0 y = y.view(resolution, resolution).detach().cpu().numpy() volume[i] = y volume = volume * norm[1] + norm[0] volume_real = fft.ihtn_center( torch.tensor(volume[0:-1, 0:-1, 0:-1]) ) # remove last +k freq for inverse FFT return volume_real class SharedCNN(nn.Module): def __init__( self, resolution, depth, channels, kernel_size, in_channels, nl=nn.ReLU, coord_conv=False, dropout=False, radial_average=False, ): """ resolution: int depth: int channels: int kernel_size: int in_channels: int coord_conv: bool dropout: bool radial_average: bool """ super(SharedCNN, self).__init__() cnn = [] if radial_average: cnn.append(RadialAverager()) final_size = resolution // 2 else: final_size = resolution if coord_conv: cnn.append(AddCoords(final_size)) in_channels = in_channels + 3 else: in_channels = in_channels out_channels = channels for i in range(depth): ks = min(kernel_size, final_size) if dropout and i > 0: cnn.append(nn.Dropout2d()) cnn.append( nn.Conv2d( in_channels, out_channels, ks, padding="same", padding_mode="reflect", ) ) in_channels = out_channels cnn.append(nl()) if 2 * in_channels <= 2048: out_channels = 2 * in_channels else: out_channels = in_channels if dropout: cnn.append(nn.Dropout2d()) cnn.append( nn.Conv2d( in_channels, out_channels, ks, padding="same", padding_mode="reflect", ) ) in_channels = out_channels cnn.append(nn.GroupNorm(channels, in_channels)) if i < depth - 1: cnn.append(nl()) else: cnn.append(nn.Tanh()) if final_size // 2 > 0: cnn.append(nn.AvgPool2d(2)) final_size = final_size // 2 self.cnn = nn.Sequential(*cnn) self.final_size = final_size self.final_channels = in_channels def forward(self, y_real): """ y_real: [..., d, D - 1, D - 1] output: [..., final_channels, final_size, final_size] """ in_dims = y_real.shape[:-3] d = y_real.shape[-3] res = y_real.shape[-2] return self.cnn(y_real.reshape(np.prod(in_dims), d, res, res)).reshape( *in_dims, self.final_channels, self.final_size, self.final_size ) # class VisualTransformer(nn.Module): # def __init__(self, resolution, in_channels, out_channels=16): # """ # resolution: int # in_channels: int # out_channels: int # """ # super(VisualTransformer, self).__init__() # self.vit = SimpleViT( # image_size=resolution, # patch_size=resolution // 4, # num_classes=out_channels, # dim=1024, # depth=6, # heads=16, # mlp_dim=2048, # channels=in_channels # ) # self.final_channels = out_channels # self.final_size = 1 # # def forward(self, y_real): # """ # y_real: [batch_size, d, D - 1, D - 1] # # output: [batch_size, out_channels, 1, 1] # """ # return self.vit(y_real)[..., None, None] class RadialAverager(nn.Module): def __init__(self): super(RadialAverager, self).__init__() @staticmethod def forward(y_real): """ y_real: [batch_size, d, D - 1, D - 1] output: [batch_size, d, (D - 1) // 2, (D - 1) // 2] """ res = y_real.shape[-1] y_real_avg = torch.mean( torch.cat( [ y_real[..., None], torch.flip(y_real, [-1, -2])[..., None], torch.flip(torch.transpose(y_real, -2, -1), [-2])[..., None], torch.flip(torch.transpose(y_real, -2, -1), [-1])[..., None], ], -1, ), -1, ) return y_real_avg[..., : res // 2, : res // 2] class AddCoords(nn.Module): def __init__(self, resolution, radius_channel=True): """ resolution: int radius_channel: bool """ super(AddCoords, self).__init__() self.radius_channel = radius_channel xx_ones = torch.ones([1, resolution], dtype=torch.int32) xx_ones = xx_ones.unsqueeze(-1) xx_range = torch.arange(resolution, dtype=torch.int32).unsqueeze(0) xx_range = xx_range.unsqueeze(1) xx_channel = torch.matmul(xx_ones, xx_range) xx_channel = xx_channel.unsqueeze(-1) yy_ones = torch.ones([1, resolution], dtype=torch.int32) yy_ones = yy_ones.unsqueeze(1) yy_range = torch.arange(resolution, dtype=torch.int32).unsqueeze(0) yy_range = yy_range.unsqueeze(-1) yy_channel = torch.matmul(yy_range, yy_ones) yy_channel = yy_channel.unsqueeze(-1) xx_channel = xx_channel.permute(0, 3, 1, 2) yy_channel = yy_channel.permute(0, 3, 1, 2) xx_channel = xx_channel.float() / (resolution - 1) yy_channel = yy_channel.float() / (resolution - 1) xx_channel = xx_channel - 0.5 yy_channel = yy_channel - 0.5 self.xx_channel = nn.Parameter(xx_channel, requires_grad=False) self.yy_channel = nn.Parameter(yy_channel, requires_grad=False) self.radius_calc = None if radius_channel: self.radius_calc = nn.Parameter( torch.sqrt(torch.pow(xx_channel, 2) + torch.pow(yy_channel, 2)), requires_grad=False, ) def forward(self, x): """ x: [batch_size, d, D - 1, D - 1] output: [batch_size, d + 2/3, D - 1, D - 1] """ batch_size = x.shape[0] xx_channel = self.xx_channel.repeat(batch_size, 1, 1, 1) yy_channel = self.yy_channel.repeat(batch_size, 1, 1, 1) out = torch.cat([x, xx_channel, yy_channel], dim=1) if self.radius_channel: out = torch.cat([out, self.radius_calc.repeat(batch_size, 1, 1, 1)], dim=1) return out class ConfTable(nn.Module): def __init__(self, n_imgs, z_dim, variational, std_z_init): """ n_imgs: int z_dim: int variational: bool """ super(ConfTable, self).__init__() self.variational = variational self.conf_init = torch.tensor( std_z_init * np.random.randn(n_imgs, z_dim) ).float() self.table_conf = nn.Parameter(self.conf_init, requires_grad=True) if variational: logvar_init = torch.tensor(np.ones((n_imgs, z_dim))).float() self.table_logvar = nn.Parameter(logvar_init, requires_grad=True) def initialize(self, conf): """ conf: [n_imgs, z_dim] (numpy) """ state_dict = self.state_dict() state_dict["table_conf"] = torch.tensor(conf).float() self.load_state_dict(state_dict) def forward(self, in_dict): """ in_dict: dict index: [batch_size] y: [batch_size(, n_tilts), D, D] y_real: [batch_size(, n_tilts), D - 1, D - 1] R: [batch_size(, n_tilts), 3, 3] t: [batch_size(, n_tilts), 2] tilt_index: [batch_size( * n_tilts)] output: dict z: [batch_size, z_dim] z_logvar: [batch_size, z_dim] if variational and not pose_only """ conf = self.table_conf[in_dict["index"]] conf_dict = {"z": conf} if self.variational: logvar = self.table_logvar[in_dict["index"]] conf_dict["z_logvar"] = logvar return conf_dict def reset(self): state_dict = self.state_dict() state_dict["table_conf"] = self.conf_init / 10.0 self.load_state_dict(state_dict) class PoseTable(nn.Module): def __init__(self, n_imgs, no_trans, resolution, use_gt_trans): """ n_imgs: int no_trans: bool resolution: int use_gt_trans: bool """ super(PoseTable, self).__init__() s2s2_init = torch.tensor( np.array([1.0, 0.0, 0.0, 0.0, 1.0, 0.0]) .reshape(1, 6) .repeat(n_imgs, axis=0) ).float() self.table_s2s2 = nn.Parameter(s2s2_init, requires_grad=True) self.no_trans = no_trans self.resolution = resolution self.use_gt_trans = use_gt_trans if not self.no_trans and not self.use_gt_trans: trans_init = torch.tensor(np.zeros((n_imgs, 2))).float() self.table_trans = nn.Parameter(trans_init, requires_grad=True) def initialize(self, rots, trans): """ rots: [n_imgs, 3, 3] (numpy) trans: [n_imgs, 2] (numpy) """ state_dict = self.state_dict() # rots must contain "corrected" rotations state_dict["table_s2s2"] = lie_tools.rotmat_to_s2s2(torch.tensor(rots).float()) if "table_trans" in state_dict: # trans must be order 1 state_dict["table_trans"] = torch.tensor(trans).float() self.load_state_dict(state_dict) def forward(self, in_dict): """ in_dict: dict index: [batch_size] y: [batch_size(, n_tilts), D, D] y_real: [batch_size(, n_tilts), D - 1, D - 1] R: [batch_size(, n_tilts), 3, 3] t: [batch_size(, n_tilts), 2] tilt_index: [batch_size( * n_tilts)] output: dict R: [batch_size(, n_tilts), 3, 3] t: [batch_size(, n_tilts), 2] """ rots_s2s2 = self.table_s2s2[in_dict["tilt_index"]] rots_matrix = lie_tools.s2s2_to_rotmat(rots_s2s2) pose_dict = {"R": rots_matrix} if not self.no_trans: if not self.use_gt_trans: pose_dict["t"] = self.table_trans[in_dict["tilt_index"]] else: pose_dict["t"] = in_dict["t"] if in_dict["y"].ndim == 4: pose_dict["R"] = pose_dict["R"].reshape(*in_dict["y"].shape[:-2], 3, 3) if not self.no_trans: pose_dict["t"] = pose_dict["t"].reshape(*in_dict["y"].shape[:-2], 2) return pose_dict class ConfRegressor(nn.Module): def __init__(self, channels, kernel_size, z_dim, std_z_init, variational): """ channels: int kernel_size: int z_dim: int std_z_init: float variational: bool """ super(ConfRegressor, self).__init__() self.z_dim = z_dim self.variational = variational self.std_z_init = std_z_init if variational: out_features = 2 * z_dim else: out_features = z_dim self.out_features = out_features self.regressor = nn.Conv2d(channels, out_features, kernel_size, padding="valid") def forward(self, shared_features): """ shared_features: [..., channels, kernel_size, kernel_size] output: dict z: [..., z_dim] z_logvar: [..., z_dim] if variational and not pose_only """ in_dim = shared_features.shape[:-3] c = shared_features.shape[-3] ks = shared_features.shape[-2] z_full = self.regressor(shared_features.reshape(-1, c, ks, ks)).reshape( np.prod(in_dim), self.out_features ) if self.variational: conf_dict = { "z": z_full[:, : self.z_dim], "z_logvar": nn.Tanh()(z_full[:, self.z_dim :] / 10.0) * 10.0, } else: conf_dict = {"z": z_full} return conf_dict class HyperVolume(nn.Module): def __init__( self, resolution, z_dim, n_layers, hidden_dim, pe_type, pe_dim, feat_sigma, domain, pe_type_conf=None, ): """ resolution: int z_dim: int n_layers: int hidden_dim: int pe_type: str pe_dim: int feat_sigma: float domain: str """ super(HyperVolume, self).__init__() self.pe_type = pe_type self.pe_dim = pe_dim if pe_type == "gaussian": rand_freqs = torch.randn((3 * pe_dim, 3), dtype=torch.float) * feat_sigma self.rand_freqs = nn.Parameter(rand_freqs, requires_grad=False) x_pe_dim = 3 * 2 * pe_dim else: raise NotImplementedError self.pe_type_conf = pe_type_conf if pe_type_conf is None: z_pe_dim = z_dim elif pe_type_conf == "geom": min_freq = -4 n_freqs = 4 geom_freqs_conf = ( 2.0 ** torch.arange(min_freq, min_freq + n_freqs, dtype=torch.float) * np.pi ) self.geom_freqs_conf = nn.Parameter(geom_freqs_conf, requires_grad=False) z_pe_dim = z_dim * 2 * n_freqs else: raise NotImplementedError self.D = resolution self.z_dim = z_dim self.n_layers = n_layers self.hidden_dim = hidden_dim self.feat_sigma = feat_sigma self.domain = domain in_features = x_pe_dim + z_pe_dim if domain == "hartley": self.mlp = ResidualLinearMLP(in_features, n_layers, hidden_dim, 1) else: raise NotImplementedError def forward(self, x, z): """ x: [batch_size(, n_tilts), n_pts, 3] z: [batch_size, z_dim] or None output: [batch_size(, n_tilts), n_pts] """ batch_size_in = x.shape[0] n_pts = x.shape[-2] subtomogram_averaging = x.dim() == 4 if self.pe_type == "gaussian": x = self.random_fourier_encoding(x) if z is not None: if self.pe_type_conf == "geom": z = self.geom_fourier_encoding_conf(z) if subtomogram_averaging: n_tilts = x.shape[1] z_expand = z[:, None, None].expand(-1, n_tilts, n_pts, -1) else: z_expand = z[:, None].expand(-1, n_pts, -1) x = torch.cat([x, z_expand], -1) if subtomogram_averaging: n_tilts = x.shape[1] out_shape = (batch_size_in, n_tilts, n_pts) else: out_shape = (batch_size_in, n_pts) y_pred = self.mlp(x) return y_pred.reshape(*out_shape) def random_fourier_encoding(self, x): """ x: [batch_size(, n_tilts), n_pts, 3] output: [batch_size(, n_tilts), n_pts, 3 * 2 * pe_dim] """ freqs = self.rand_freqs.reshape(1, 1, -1, 3) * (self.D // 2) kx_ky_kz = x[..., None, :] * freqs k = kx_ky_kz.sum(-1) s = torch.sin(k) c = torch.cos(k) x_encoded = torch.cat([s, c], -1) return x_encoded def geom_fourier_encoding_conf(self, z): """ z: [batch_size, z_dim] output: [batch_size, z_dim * 2 * pe_dim] """ in_dims = z.shape[:-1] s = torch.sin(z[..., None] * self.geom_freqs_conf) # [..., z_dim, pe_dim] c = torch.cos(z[..., None] * self.geom_freqs_conf) # [..., z_dim, pe_dim] z_encoded = torch.cat([s, c], -1).reshape(*in_dims, -1) return z_encoded def get_building_params(self): building_params = { "resolution": self.D, "z_dim": self.z_dim, "n_layers": self.n_layers, "hidden_dim": self.hidden_dim, "pe_type": self.pe_type, "pe_dim": self.pe_dim, "feat_sigma": self.feat_sigma, "domain": self.domain, "pe_type_conf": self.pe_type_conf, } return building_params class VolumeExplicit(nn.Module): def __init__(self, resolution, domain, extent): """ resolution: int domain: str extent: float """ super(VolumeExplicit, self).__init__() assert domain == "hartley" self.D = resolution self.domain = domain self.extent = extent self.volume = nn.Parameter( 1e-5 * torch.tensor(np.random.randn(resolution, resolution, resolution)).float(), requires_grad=True, ) def forward(self, x, z): """ x: [batch_size, n_pts, 3] in [-extent, extent] z: None output: [batch_size, n_pts] """ assert ( z is None ), "Explicit volume(s) do not support heterogeneous reconstruction." batch_size_in = x.shape[0] out = torch.nn.functional.grid_sample( 1e2 * self.volume[None, None].repeat(batch_size_in, 1, 1, 1, 1), x[:, None, None, :, :] / (2.0 * self.extent) * 2, mode="bilinear", padding_mode="zeros", align_corners=False, ) return out.reshape(batch_size_in, -1) def get_building_params(self): building_params = { "resolution": self.D, "domain": self.domain, "extent": self.extent, } return building_params class GaussianPyramid(nn.Module): def __init__(self, n_layers): """ n_layers: int """ super(GaussianPyramid, self).__init__() kernel_size = 2 * n_layers - 1 # kernels: [n_layers, 1, kernel_size, kernel_size] kernels = torch.zeros((n_layers, 1, kernel_size, kernel_size)).float() for k in range(n_layers): coords = torch.arange(-(kernel_size // 2), kernel_size // 2 + 1).float() xx, yy = torch.meshgrid(coords, coords) r = xx**2 + yy**2 kernels[k, 0, r < (k + 1) ** 2] = 1.0 kernels[k, 0] /= torch.sum(kernels[k, 0]) self.gaussian_pyramid = torch.nn.Conv2d( 1, n_layers, kernel_size=kernel_size, padding="same", padding_mode="reflect", bias=False, ) self.gaussian_pyramid.weight = torch.nn.Parameter(kernels) self.gaussian_pyramid.weight.requires_grad = False def forward(self, x): """ x: [batch_size, 1, D, D] output: [batch_size, n_layers, D, D] """ return self.gaussian_pyramid(x) class ResidualLinearMLP(nn.Module): def __init__(self, in_dim, n_layers, hidden_dim, out_dim, nl=nn.ReLU): super(ResidualLinearMLP, self).__init__() layers = [ ResidualLinear(in_dim, hidden_dim) if in_dim == hidden_dim else nn.Linear(in_dim, hidden_dim), nl(), ] for n in range(n_layers): layers.append(ResidualLinear(hidden_dim, hidden_dim)) layers.append(nl()) layers.append( ResidualLinear(hidden_dim, out_dim) if out_dim == hidden_dim else MyLinear(hidden_dim, out_dim) ) self.main = nn.Sequential(*layers) def forward(self, x): """ x: [..., in_dim] output: [..., out_dim] """ flat = x.view(-1, x.shape[-1]) ret_flat = self.main(flat) ret = ret_flat.view(*x.shape[:-1], ret_flat.shape[-1]) return ret class ResidualLinear(nn.Module): def __init__(self, n_in, n_out): super(ResidualLinear, self).__init__() self.linear = nn.Linear(n_in, n_out) def forward(self, x): z = self.linear(x) + x return z class MyLinear(nn.Linear): def forward(self, x): if x.dtype == torch.half: return half_linear(x, self.weight, self.bias) else: return single_linear(x, self.weight, self.bias) def half_linear(x, weight, bias): return F.linear(x, weight.half(), bias.half()) def single_linear(x, weight, bias): return F.linear(x, weight, bias) ================================================ FILE: cryodrgn/mrcfile.py ================================================ """Utilities for reading and writing .mrc/.mrcs files. Example usage ------------- > from cryodrgn.mrcfile import parse_mrc, write_mrc > img_array, header = parse_mrc("particles.mrcs") > img_array = img_array[::5, :, :] # take every fifth image > write_mrc("new-particles.mrcs", img_array, header) """ import sys import struct from collections import OrderedDict from typing import Tuple, Union, Optional, Callable from typing_extensions import Self import numpy as np import torch import logging logger = logging.getLogger(__name__) class MRCHeader: """A class for representing the headers of .mrc files which store metadata. See ref: MRC2014: Extensions to the MRC format header for electron cryo-microscopy and tomography and: https://www.ccpem.ac.uk/mrc_format/mrc2014.php """ ENDIANNESS = "=" FIELDS = [ "nx", "ny", "nz", # int "mode", # int "nxstart", "nystart", "nzstart", # int "mx", "my", "mz", # int "xlen", "ylen", "zlen", # float "alpha", "beta", "gamma", # float "mapc", "mapr", "maps", # int "amin", "amax", "amean", # float "ispg", "next", "creatid", # int, int, short, [pad 10] "nversion", # int, [pad 20] "nint", "nreal", # short, [pad 20] "imodStamp", "imodFlags", # int "idtype", "lens", "nd1", "nd2", "vd1", "vd2", # short "tilt_ox", "tilt_oy", "tilt_oz", # float "tilt_cx", "tilt_cy", "tilt_cz", # float "xorg", "yorg", "zorg", # float "cmap", "stamp", "rms", # char[4], float "nlabl", "labels", ] # int, char[10][80] FSTR = "3ii3i3i3f3f3i3f2ih10xi16x2h20x2i6h6f3f4s4sfi800s" # Mappings for number formats used by .mrc files to number formats used by numpy # Note that (u)int32 is treated equivalent to float32 here DTYPE_FOR_MODE = { 0: np.uint8, 1: np.int16, 2: np.float32, 3: "2h", # complex number from 2 shorts 4: np.complex64, 6: np.uint16, 12: np.float16, 16: "3B", 17: np.int8, } # RBG values MODE_FOR_DTYPE = {vv: kk for kk, vv in DTYPE_FOR_MODE.items()} MACHST_OFFSET = 213 MACHST_FOR_ENDIANNESS = {"<": b"\x44\x44\x00\x00", ">": b"\x11\x11\x00\x00"} ENDIANNESS_FOR_MACHST = {v: k for k, v in MACHST_FOR_ENDIANNESS.items()} def __init__(self, header_values, extended_header=b""): self.fields = OrderedDict(zip(self.FIELDS, header_values)) self.extended_header = extended_header self.D = self.fields["nx"] self.N = self.fields["nz"] if self.fields["mode"] not in self.DTYPE_FOR_MODE: raise ValueError( f"This file contains a Data Type mode label `{self.fields['mode']}` " f"not found in the dictionary of recognized mode to dtype mappings:\n" f"{self.DTYPE_FOR_MODE}" ) self.dtype = self.DTYPE_FOR_MODE[self.fields["mode"]] def __str__(self): return f"Header: {self.fields}\nExtended header: {self.extended_header}" @classmethod def parse(cls, fname: str) -> Self: """Create a `MRCHeader` object by reading in the header from a .mrc(s) file.""" with open(fname, "rb") as f: f.seek(cls.MACHST_OFFSET) cls.ENDIANNESS = cls.ENDIANNESS_FOR_MACHST.get(f.read(2), "=") f.seek(0) # prepend endianness specifier to python struct specification STRUCT = struct.Struct(cls.ENDIANNESS + cls.FSTR) header = cls(STRUCT.unpack(f.read(1024))) extbytes = header.fields["next"] extended_header = f.read(extbytes) header.extended_header = extended_header return header @classmethod def make_default_header( cls, nz: Optional[int] = None, ny: Optional[int] = None, nx: Optional[int] = None, data: Optional[Union[np.ndarray, torch.Tensor]] = None, dtype: Optional[Union[str, np.dtype]] = None, is_vol: bool = True, Apix: float = 1.0, xorg: float = 0.0, yorg: float = 0.0, zorg: float = 0.0, ) -> Self: if dtype is not None: data_dtype = np.dtype(dtype) else: data_dtype = np.dtype("float32") # default to np.float 32 mode if data is not None: nz, ny, nx = data.shape if dtype is None: if isinstance(data, torch.Tensor): try: data_dtype = np.dtype(str(data.dtype).split(".")[1]) except TypeError: data_dtype = np.dtype("float32") else: data_dtype = data.dtype if data_dtype in cls.MODE_FOR_DTYPE: use_mode = cls.MODE_FOR_DTYPE[data_dtype] elif data_dtype.type in cls.MODE_FOR_DTYPE: use_mode = cls.MODE_FOR_DTYPE[data_dtype.type] else: use_mode = 2 assert nz is not None assert ny is not None assert nx is not None ispg = 1 if is_vol else 0 if is_vol: if data is None: raise ValueError("If is_vol=True, data array must be specified") dmin, dmax, dmean, rms = data.min(), data.max(), data.mean(), data.std() else: # use undefined values for image stacks dmin, dmax, dmean, rms = -1, -2, -3, -1 vals = [ nx, ny, nz, use_mode, # mode = 2 for 32-bit float 0, 0, 0, # nxstart, nystart, nzstart nx, ny, nz, # mx, my, mz Apix * nx, Apix * ny, Apix * nz, # cella 90.0, 90.0, 90.0, # cellb 1, 2, 3, # mapc, mapr, maps dmin, dmax, dmean, ispg, 0, # exthd_size 0, # creatid 20140, # nversion 0, 0, # nint, nreal 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, xorg, yorg, zorg, b"MAP ", cls.MACHST_FOR_ENDIANNESS["<" if sys.byteorder == "little" else ">"], rms, # rms 0, # nlabl b"\x00" * 800, # labels ] return cls(vals) def write(self, fh): STRUCT = struct.Struct(self.FSTR) buf = STRUCT.pack(*list(self.fields.values())) fh.write(buf) fh.write(self.extended_header) @property def apix(self) -> float: return round(self.fields["xlen"] / self.fields["nx"], 6) @apix.setter def apix(self, value: float) -> None: self.fields["xlen"] = self.fields["nx"] * value self.fields["ylen"] = self.fields["ny"] * value self.fields["zlen"] = self.fields["nz"] * value @property def origin(self) -> tuple[float, float, float]: return self.fields["xorg"], self.fields["yorg"], self.fields["zorg"] @origin.setter def origin(self, value: tuple[float, float, float]) -> None: self.fields["xorg"] = value[0] self.fields["yorg"] = value[1] self.fields["zorg"] = value[2] def parse_mrc(fname: str) -> Tuple[np.ndarray, MRCHeader]: """Read in the array of data values and the header data stored in a .mrc(s) file.""" header = MRCHeader.parse(fname) # get the number of bytes in extended header extbytes = header.fields["next"] start = 1024 + extbytes # start of image data dtype = header.dtype nz, ny, nx = header.fields["nz"], header.fields["ny"], header.fields["nx"] with open(fname, "rb") as fh: fh.read(start) # skip the header + extended header array = np.fromfile(fh, dtype=dtype).reshape((nz, ny, nx)) return array, header def get_mrc_header( array: Union[np.ndarray, torch.Tensor], is_vol: Optional[bool] = None, **header_args ) -> MRCHeader: """Create the default header corresponding to this image data array.""" if is_vol is None: # If necessary, guess whether data is vol or image stack is_vol = len(set(array.shape)) == 1 header = MRCHeader.make_default_header( nz=None, ny=None, nx=None, data=array, is_vol=is_vol, **header_args, ) return header def fix_mrc_header(header: MRCHeader) -> MRCHeader: """Fix older versions of MRCHeader with incorrect `cmap` and `stamp` fields.""" header.fields["cmap"] = b"MAP " if header.ENDIANNESS == "=": endianness = {"little": "<", "big": ">"}[sys.byteorder] else: endianness = header.ENDIANNESS header.fields["stamp"] = header.MACHST_FOR_ENDIANNESS[endianness] return header def write_mrc( filename: str, array: Union[np.ndarray, torch.Tensor], header: Optional[MRCHeader] = None, is_vol: Optional[bool] = None, transform_fn: Optional[Callable] = None, **header_args, ) -> None: """Save an image stack or volume to disk as an .mrc(s) file. Arguments --------- filename Where the .mrc(s) will be saved. array The image stack or volume to save to file. header Optionally supply an MRCHeader instead of using the default one. is_vol Don't infer whether this is a volume from the array itself. transform_fn Apply this function to the array values before saving. header_args Additional keyword arguments passed to `MRCHeader` if not using your own header. """ if header is None: header = get_mrc_header(array, is_vol, **header_args) else: if header_args: logger.warning( f"Passed header arguments {header_args} to `write_mrc` but these will " "not be used as header was also given!" ) header = fix_mrc_header(header=header) if transform_fn is None: transform_fn = lambda chunk, indices: chunk # noqa: E731 new_dtype = np.dtype(header.dtype).newbyteorder(header.ENDIANNESS) # type: ignore with open(filename, "wb") as f: header.write(f) indices = np.arange(array.shape[0]) array = transform_fn(array, indices) if isinstance(array, torch.Tensor): array = np.array(array.cpu()).astype(new_dtype) assert isinstance(array, np.ndarray) f.write(array.tobytes()) ================================================ FILE: cryodrgn/pose.py ================================================ """Keeping track of poses used under different embeddings in reconstruction models.""" import pickle from typing import Optional, Tuple, Union, List import logging import numpy as np import torch import torch.nn as nn from torch import Tensor from cryodrgn import lie_tools, utils logger = logging.getLogger(__name__) class PoseTracker(nn.Module): def __init__( self, rots_np: np.ndarray, trans_np: Optional[np.ndarray] = None, D: Optional[int] = None, emb_type: Optional[str] = None, device: Optional[torch.device] = None, ): super().__init__() rots = torch.tensor(rots_np.astype(np.float32), device=device) trans = ( torch.tensor(trans_np.astype(np.float32), device=device) if trans_np is not None else None ) self.rots = rots self.trans = trans self.use_trans = trans_np is not None self.D = D self.emb_type = emb_type if emb_type is None: pass else: if trans is not None: trans_emb = nn.Embedding(trans.shape[0], 2, sparse=True) trans_emb.weight.data.copy_(trans) self.trans_emb = trans_emb.to(device) else: self.trans_emb = None if emb_type == "s2s2": rots_emb = nn.Embedding(rots.shape[0], 6, sparse=True) rots_emb.weight.data.copy_(lie_tools.SO3_to_s2s2(rots)) elif emb_type == "quat": rots_emb = nn.Embedding(rots.shape[0], 4, sparse=True) rots_emb.weight.data.copy_(lie_tools.SO3_to_quaternions(rots)) else: raise RuntimeError("Embedding type {} not recognized".format(emb_type)) self.rots_emb = rots_emb.to(device) @classmethod def load( cls, infile: Union[str, List[str]], Nimg: int, D: int, emb_type: Optional[str] = None, ind: Optional[np.ndarray] = None, device: Optional[torch.device] = None, ): """ Return an instance of PoseTracker Inputs: infile (str or list): One or two files, with format options of: single file with pose pickle two files with rot and trans pickle single file with rot pickle Nimg: Number of particles D: Box size (pixels) emb_type: SO(3) embedding type if refining poses ind: Index array if poses are being filtered """ # load pickle if type(infile) is str: infile = [infile] assert len(infile) in (1, 2) if len(infile) == 2: # rotation pickle, translation pickle poses = (utils.load_pkl(infile[0]), utils.load_pkl(infile[1])) else: # rotation pickle or poses pickle poses = utils.load_pkl(infile[0]) if not isinstance(poses, tuple): poses = (poses,) # rotations rots = poses[0] if ind is not None: if len(rots) > Nimg: # HACK rots = rots[ind] if rots.shape[0] != Nimg: raise ValueError( f"Input # of pose rotations {rots.shape[0]} " f"does not match number of given particle images {Nimg} " f"— double-check input files!" ) if rots.shape[1:] != (3, 3): raise ValueError( f"Wrong format for input rotations; " f"expected an array of dimensions `{Nimg=}`x3x3 but found {rots.shape}!" ) # translations if they exist if len(poses) == 2: trans = poses[1] if ind is not None: if len(trans) > Nimg: # HACK trans = trans[ind] if trans.shape[0] != Nimg: raise ValueError( f"Input # of pose translations {trans.shape[0]} " f"does not match number of given particle images {Nimg} " f"— double-check input files!" ) if trans.shape[1] != 2: raise ValueError( f"Wrong format for input translations; " f"expected an array of dimensions `{Nimg=}`x2 " f"but found {trans.shape}!" ) if not np.all(trans <= 1): raise ValueError( "Old pose format detected; " "translations must be in units of fraction of box!" ) trans *= D # convert from fraction to pixels else: logger.warning("WARNING: No translations provided") trans = None return cls(rots, trans, D, emb_type, device=device) def save(self, out_pkl: str) -> None: if self.emb_type == "quat": r = lie_tools.quaternions_to_SO3(self.rots_emb.weight.data).cpu().numpy() elif self.emb_type == "s2s2": r = lie_tools.s2s2_to_SO3(self.rots_emb.weight.data).cpu().numpy() else: r = self.rots.cpu().numpy() if self.use_trans: if self.emb_type is None: assert self.trans is not None t = self.trans.cpu().numpy() else: assert self.trans_emb is not None t = self.trans_emb.weight.data.cpu().numpy() t /= self.D # convert from pixels to extent poses = (r, t) else: poses = (r,) pickle.dump(poses, open(out_pkl, "wb")) def get_pose(self, ind: Union[int, Tensor]) -> Tuple[Tensor, Optional[Tensor]]: if self.emb_type is None: rot = self.rots[ind] tran = self.trans[ind] if self.trans is not None else None else: if self.emb_type == "s2s2": rot = lie_tools.s2s2_to_SO3(self.rots_emb(ind)) elif self.emb_type == "quat": rot = lie_tools.quaternions_to_SO3(self.rots_emb(ind)) else: raise RuntimeError # should not reach here tran = self.trans_emb(ind) if self.trans_emb is not None else None return rot, tran ================================================ FILE: cryodrgn/pose_search.py ================================================ import logging import numpy as np import torch import torch.nn.functional as F from typing import Optional, Union, Tuple from cryodrgn import lie_tools, shift_grid, so3_grid from cryodrgn.models import unparallelize, HetOnlyVAE from cryodrgn.lattice import Lattice import torch.nn as nn logger = logging.getLogger(__name__) def rot_2d(angle: float, outD: int, device: torch.device) -> torch.Tensor: rot = torch.zeros((outD, outD), device=device) rot[0, 0] = np.cos(angle) rot[0, 1] = -np.sin(angle) rot[1, 0] = np.sin(angle) rot[1, 1] = np.cos(angle) return rot def to_tensor(x: Union[np.ndarray, torch.Tensor, None]): if isinstance(x, np.ndarray): x = torch.from_numpy(x) return x def interpolate(img: torch.Tensor, coords: torch.Tensor) -> torch.Tensor: # print(f"Interpolating {img.shape} {coords.shape}") assert len(coords.shape) == 2 assert coords.shape[-1] == 2 grid = coords * 2 # careful here! grid_sample expects [-1,1] instead of [-0.5,0.5] grid = grid[None, None, ...].expand(img.shape[0], -1, -1, -1) res = ( F.grid_sample( img.unsqueeze(1), grid, align_corners=False, ) .squeeze(2) .squeeze(1) ) return res FAST_INPLANE = True class PoseSearch: """Pose search""" def __init__( self, model: nn.Module, lattice: Lattice, Lmin: int, Lmax: int, tilt=None, base_healpy: int = 1, t_extent: int = 5, t_ngrid: int = 7, niter: int = 5, nkeptposes: int = 24, loss_fn: str = "msf", t_xshift: int = 0, t_yshift: int = 0, device: Optional[torch.device] = None, ): self.model = model self.lattice = lattice self.base_healpy = base_healpy self.so3_base_quat = so3_grid.grid_SO3(base_healpy) self.base_quat = ( so3_grid.s2_grid_SO3(base_healpy) if FAST_INPLANE else self.so3_base_quat ) self.so3_base_rot = lie_tools.quaternions_to_SO3( to_tensor(self.so3_base_quat) ).to(device) self.base_rot = lie_tools.quaternions_to_SO3(to_tensor(self.base_quat)).to( device ) self.nbase = len(self.base_quat) self.base_inplane = so3_grid.grid_s1(base_healpy) self.base_shifts = torch.tensor( shift_grid.base_shift_grid( base_healpy - 1, t_extent, t_ngrid, xshift=t_xshift, yshift=t_yshift ), device=device, ).float() self.t_extent = t_extent self.t_ngrid = t_ngrid self.Lmin = Lmin self.Lmax = Lmax self.niter = niter self.tilt = tilt self.nkeptposes = nkeptposes self.loss_fn = loss_fn self._so3_neighbor_cache = {} # for memoization self._shift_neighbor_cache = {} # for memoization self.device = device def eval_grid( self, *, images: torch.Tensor, rot: torch.Tensor, z: Optional[torch.Tensor], NQ: int, L: int, images_tilt: Optional[torch.Tensor] = None, angles_inplane: Optional[np.ndarray] = None, ctf_i: Optional[torch.Tensor] = None, ) -> torch.Tensor: """ images: B x T x Npix rot: (NxQ) x 3 x 3 rotation matrics (N=1 for base grid, N=B for incremental grid) NQ: number of slices evaluated for each image L: radius of fourier components to evaluate """ B = images.size(0) mask = self.lattice.get_circular_mask(L) coords = self.lattice.coords[mask] # .to(rot.device) YX = coords.size(-2) device = next(self.model.parameters()).device if ctf_i is not None: ctf_i = ctf_i.view(B, 1, 1, -1)[..., mask] # Bx1x1xYX def compute_err(images, rot): # logger.info(f"Evaluating model on {x.shape} = {x.nelement() // 3} points") adj_angles_inplane = None if angles_inplane is not None: # apply a random in-plane rotation from the set # to avoid artifacts due to grid alignment rand_a = angles_inplane[np.random.randint(len(angles_inplane))] rand_inplane_rot = rot_2d(rand_a, 3, rot.device) rot = rand_inplane_rot @ rot adj_angles_inplane = angles_inplane - rand_a x = coords @ rot if z is not None: _model = unparallelize(self.model) assert isinstance(_model, HetOnlyVAE) x = _model.cat_z(x, z) # Evaluate model on chunks of the input to avoid heavy memory load x = x.to(device) with torch.no_grad(): y_hat = [ self.model(x_chunk).view(x_chunk.shape[0], 1, -1, YX) for x_chunk in x.chunk(self.nkeptposes) ] # 1x1xNQxYX for base grid, Bx1x8xYX for incremental grid y_hat = torch.cat(y_hat, dim=0).view(-1, 1, NQ, YX).float() if ctf_i is not None: y_hat = y_hat * ctf_i if adj_angles_inplane is not None: y_hat = self.rotate_images(y_hat, adj_angles_inplane, L) images = images.unsqueeze(2) # BxTx1xYX if self.loss_fn == "mse": err = (images - y_hat).pow(2).sum(-1) # BxTxQ elif self.loss_fn == "msf": B, T, _, Npix = images.shape Npix = images.shape[-1] dots = ( images.view(B, -1, Npix) @ y_hat.view(y_hat.shape[0], -1, Npix).transpose(-1, -2) ).view(B, T, -1) norm = (y_hat * y_hat).sum(-1) / 2 err = -dots + norm # BxTxQ # err1 = -(images * y_hat).sum(-1) + (y_hat * y_hat).sum(-1) / 2 # BxTxQ # delta = (err1 - err).abs().max() / (err1 + err).mean() < 1e-2 elif self.loss_fn == "cor": err = -(images * y_hat).sum(-1) / y_hat.std(-1) else: raise NotImplementedError(f"Unknown loss_fn: {self.loss_fn}") return err err = compute_err(images, rot) if images_tilt is not None: err_tilt = compute_err(images_tilt, self.tilt @ rot) err += err_tilt return err # BxTxQ def mask_images(self, images, L): """ images: B x NY x NX x 2 Returns: B x Npix at resolution L """ B = images.size(0) mask = self.lattice.get_circular_mask(L) return images.view(B, -1)[:, mask] def translate_images( self, images: torch.Tensor, shifts: torch.Tensor, L: int ) -> torch.Tensor: """ images: B x NY x NX shifts: B x T x 2 or B Returns: B x T x Npix at resolution L """ B = images.size(0) mask = self.lattice.get_circular_mask(L) res = self.lattice.translate_ht(images.view(B, -1)[:, mask], shifts, mask) return res def rotate_images( self, images: torch.Tensor, angles: np.ndarray, L: int ) -> torch.Tensor: B, d1, NQ, YX = images.shape BNQ = B * NQ squeezed_images = images.view(BNQ, YX) D = self.lattice.D res = torch.zeros((B * NQ, len(angles), YX), device=images.device) # B x NQ x YX mask = self.lattice.get_circular_mask(L) rot_matrices = torch.stack([rot_2d(a, 2, images.device) for a in angles], dim=0) lattice_coords = self.lattice.coords[mask][:, :2] rot_coords = lattice_coords @ rot_matrices full_images = torch.zeros((BNQ, D, D), device=images.device) full_images.view(BNQ, D * D)[:, mask] = squeezed_images for angle_idx, interp_coords in enumerate(rot_coords): interpolated = interpolate(full_images, interp_coords) assert squeezed_images.shape == interpolated.shape # IMPORTANT TRICK HERE! interpolated *= squeezed_images.std(-1, keepdim=True) / interpolated.std( -1, keepdim=True ) # FIXME res[:, angle_idx] = interpolated return res.view(B, 1, NQ * len(angles), YX) def get_neighbor_so3(self, quat: np.ndarray, s2i: int, s1i: int, res: int): """Memoization of so3_grid.get_neighbor.""" key = (int(s2i), int(s1i), int(res)) if key not in self._so3_neighbor_cache: self._so3_neighbor_cache[key] = so3_grid.get_neighbor(quat, s2i, s1i, res) # FIXME: will this cache get too big? maybe don't do it when res is too return self._so3_neighbor_cache[key] def get_neighbor_shift(self, x, y, res): """Memoization of shift_grid.get_neighbor.""" key = (int(x), int(y), int(res)) if key not in self._shift_neighbor_cache: self._shift_neighbor_cache[key] = shift_grid.get_neighbor( x, y, res - 1, self.t_extent, self.t_ngrid ) # FIXME: will this cache get too big? maybe don't do it when res is too return self._shift_neighbor_cache[key] def subdivide( self, quat: np.ndarray, q_ind: np.ndarray, cur_res: int ) -> Tuple[np.ndarray, np.ndarray, torch.Tensor]: """ Subdivides poses for next resolution level Inputs: quat (N x 4 tensor): quaternions q_ind (N x 2 np.array): index of current S2xS1 grid cur_res (int): Current resolution level Returns: quat (N x 8 x 4) np.array q_ind (N x 8 x 2) np.array rot (N*8 x 3 x 3) tensor """ N = quat.shape[0] assert len(quat.shape) == 2 and quat.shape == (N, 4), quat.shape assert len(q_ind.shape) == 2 and q_ind.shape == (N, 2), q_ind.shape # get neighboring SO3 elements at next resolution level -- todo: make this an array operation neighbors = [ self.get_neighbor_so3(quat[i], q_ind[i][0], q_ind[i][1], cur_res) for i in range(len(quat)) ] quat = np.array([x[0] for x in neighbors]) # Bx8x4 q_ind = np.array([x[1] for x in neighbors]) # Bx8x2 rot = lie_tools.quaternions_to_SO3(torch.from_numpy(quat).view(-1, 4)).to( self.device ) assert len(quat.shape) == 3 and quat.shape == (N, 8, 4), quat.shape assert len(q_ind.shape) == 3 and q_ind.shape == (N, 8, 2), q_ind.shape assert len(rot.shape) == 3 and rot.shape == (N * 8, 3, 3), rot.shape return quat, q_ind, rot def keep_matrix(self, loss: torch.Tensor, B: int, max_poses: int) -> torch.Tensor: """ Inputs: loss (B, T, Q): tensor of losses for each translation and rotation. Returns: keep (3, B * max_poses): bool tensor of rotations to keep, along with the best translation for each """ shape = loss.shape assert len(shape) == 3 best_loss, best_trans_idx = loss.min(1) flat_loss = best_loss.view(B, -1) flat_idx = flat_loss.topk(max_poses, dim=-1, largest=False, sorted=True)[1] # add the batch index in, to make it completely flat flat_idx += ( torch.arange(B, device=loss.device).unsqueeze(1) * flat_loss.shape[1] ) flat_idx = flat_idx.view(-1) keep_idx = torch.empty( len(shape), B * max_poses, dtype=torch.long, device=loss.device ) keep_idx[0] = flat_idx // shape[2] keep_idx[2] = flat_idx % shape[2] keep_idx[1] = best_trans_idx[keep_idx[0], keep_idx[2]] return keep_idx def getL(self, iter_: int) -> int: L = self.Lmin + int(iter_ / self.niter * (self.Lmax - self.Lmin)) return min(L, self.lattice.D // 2) # return min(self.Lmin * 2 ** iter_, self.Lmax) def opt_theta_trans( self, images: torch.Tensor, z: Optional[torch.Tensor] = None, images_tilt: Optional[torch.Tensor] = None, init_poses: Optional[torch.Tensor] = None, ctf_i=None, ) -> Tuple[torch.Tensor, torch.Tensor, torch.Tensor]: images = to_tensor(images) # type: ignore images_tilt = to_tensor(images_tilt) init_poses = to_tensor(init_poses) z = to_tensor(z) device = images.device do_tilt = images_tilt is not None B = images.size(0) assert not self.model.training loss = rot = None if init_poses is None: # Expand the base grid B times if each image has a different z if z is not None: base_rot = self.base_rot.expand( B, *self.base_rot.shape ) # B x 576 x 3 x 3 else: base_rot = self.base_rot # 576 x 3 x 3 base_rot = base_rot.to(device) # Compute the loss for all poses L = self.getL(0) loss = self.eval_grid( images=self.translate_images(images, self.base_shifts, L), rot=base_rot, z=z, NQ=self.nbase, L=L, images_tilt=self.translate_images(images_tilt, self.base_shifts, L) if do_tilt else None, angles_inplane=self.base_inplane if FAST_INPLANE else None, ctf_i=ctf_i, ) keepB, keepT, keepQ = self.keep_matrix( loss, B, self.nkeptposes ).cpu() # B x -1 else: # careful, overwrite the old batch index which is now invalid keepB = ( torch.arange(B, device=init_poses.device) .unsqueeze(1) .repeat(1, self.nkeptposes) .view(-1) ) keepT, keepQ = init_poses.reshape(-1, 2).t() new_init_poses = ( torch.cat((keepT, keepQ), dim=-1) .view(2, B, self.nkeptposes) .permute(1, 2, 0) ) quat = self.so3_base_quat[keepQ] q_ind = so3_grid.get_base_ind(keepQ, self.base_healpy) # Np x 2 trans = self.base_shifts[keepT] shifts = self.base_shifts.clone() for iter_ in range(1, self.niter + 1): keepB8 = ( keepB.unsqueeze(1).repeat(1, 8).view(-1) ) # repeat each element 8 times zb = z[keepB8] if z is not None else None L = self.getL(iter_) quat, q_ind, rot = self.subdivide(quat, q_ind, iter_ + self.base_healpy - 1) shifts /= 2 trans = trans.unsqueeze(1) + shifts.unsqueeze(0) # FIXME: scale rot = rot.to(device) loss = self.eval_grid( images=self.translate_images( images[keepB], trans, L ), # (B*24, 4, Npoints) rot=rot, z=zb, NQ=8, L=L, images_tilt=self.translate_images(images_tilt[keepB], trans, L) if do_tilt else None, # (B*24, 4, Npoints) ctf_i=ctf_i[keepB] if ctf_i is not None else ctf_i, ) # sum(NP), 8 # nkeptposes = 1 # nkeptposes = max(1, math.ceil(self.nkeptposes / 2 ** (iter_-1))) nkeptposes = self.nkeptposes if iter_ < self.niter else 1 keepBN, keepT, keepQ = self.keep_matrix( loss, B, nkeptposes ).cpu() # B x (self.Nkeptposes*32) keepB = keepBN * B // loss.shape[0] # FIXME: expain assert ( len(keepB) == B * nkeptposes ), f"{len(keepB)} != {B} x {nkeptposes} at iter {iter_}" quat = quat[keepBN, keepQ] q_ind = q_ind[keepBN, keepQ] trans = trans[keepBN, keepT] assert loss is not None bestBN, bestT, bestQ = self.keep_matrix(loss, B, 1).cpu() assert len(bestBN) == B if self.niter == 0: best_rot = self.so3_base_rot[bestQ].to(device) best_trans = self.base_shifts[bestT].to(device) else: assert rot is not None best_rot = rot.view(-1, 8, 3, 3)[bestBN, bestQ] best_trans = trans.to(device) return best_rot, best_trans, new_init_poses ================================================ FILE: cryodrgn/pose_search_ai.py ================================================ import torch import torch.nn.functional as F import numpy as np from itertools import repeat from cryodrgn import shift_grid from cryodrgn import lie_tools from cryodrgn import so3_grid MAX_POSES = 2048 def get_base_shifts(ps_params): return torch.tensor( shift_grid.base_shift_grid( ps_params["base_healpy"] - 1, ps_params["t_extent"], ps_params["t_n_grid"], xshift=ps_params["t_xshift"], yshift=ps_params["t_yshift"], ) ).float() def get_base_rot(ps_params): base_quat = so3_grid.s2_grid_SO3(ps_params["base_healpy"]) return lie_tools.quaternions_to_SO3(to_tensor(base_quat)) def get_so3_base_quat(ps_params): return to_tensor(so3_grid.grid_SO3(ps_params["base_healpy"])) def get_base_inplane(ps_params): return to_tensor(so3_grid.grid_s1(ps_params["base_healpy"])) def to_tensor(x): if isinstance(x, np.ndarray): x = torch.from_numpy(x) return x def get_l(step, res, ps_params): if ps_params["niter"] > 0: l_current = ps_params["l_min"] + int( step / ps_params["niter"] * (ps_params["l_max"] - ps_params["l_min"]) ) else: l_current = ps_params["l_max"] return min(l_current, res // 2) def translate_images(images, shifts, l_current, lattice, freqs2d): """ images: [batch_size, D, D] shifts: [batch_size, T, 2] or [..., T, 2] output: [batch_size, T, n_pts] at resolution l_current """ batch_size = images.shape[0] mask = lattice.get_circular_mask(radius=l_current).to(images.device) images = images.reshape(batch_size, -1)[:, mask] return lattice.translate_ht(images, shifts, mask=mask) def rot_2d(angle, out_d, device): rot = torch.zeros((out_d, out_d), device=device) rot[0, 0] = torch.cos(angle) rot[0, 1] = -torch.sin(angle) rot[1, 0] = torch.sin(angle) rot[1, 1] = torch.cos(angle) return rot def rot_2d_tensor(angles, out_d, device): rot = torch.zeros((*angles.shape, out_d, out_d), device=device) rot[..., 0, 0] = torch.cos(angles) rot[..., 0, 1] = -torch.sin(angles) rot[..., 1, 0] = torch.sin(angles) rot[..., 1, 1] = torch.cos(angles) return rot def interpolate(img, coords): # print(f"Interpolating {img.shape} {coords.shape}") assert len(coords.shape) == 2 assert coords.shape[-1] == 2 grid = coords * 2 # careful here! grid_sample expects [-1,1] instead of [-0.5,0.5] grid = grid[None, None, ...].expand(img.shape[0], -1, -1, -1) output = ( F.grid_sample(img.unsqueeze(1), grid, align_corners=False).squeeze(2).squeeze(1) ) return output def rotate_images(images, angles, l_current, masked_coords, lattice): batch_size, d1, nq, yx = images.shape bnq = batch_size * nq device = images.device squeezed_images = images.reshape(bnq, yx) res = lattice.D output = torch.zeros((bnq, len(angles), yx), device=device) mask = lattice.get_circular_mask(radius=l_current).to(device) rot_matrices = torch.stack([rot_2d(a, 2, images.device) for a in angles], dim=0) lattice_coords = masked_coords[:, :2] rot_coords = lattice_coords @ rot_matrices full_images = torch.zeros((bnq, res, res), device=device) full_images.reshape(bnq, res * res)[:, mask] = squeezed_images for angle_idx, interp_coords in enumerate(rot_coords): interpolated = interpolate(full_images, interp_coords) assert squeezed_images.shape == interpolated.shape # IMPORTANT TRICK HERE! interpolated *= squeezed_images.std(-1, keepdim=True) / interpolated.std( -1, keepdim=True ) # FIXME # TODO: ask about this output[:, angle_idx] = interpolated return output.reshape(batch_size, 1, nq * len(angles), yx) def compute_err( model, images, rot, lattice, masked_coords, angles_inplane, z=None, nq=None, yx=None, l_current=None, ctf_i=None, tilting_func=None, apply_tilting_scheme=False, in_plane_in_image_space=True, n_tilts=1, ) -> torch.Tensor: device = images.device adj_angles_inplane = None n_in_planes = 1 if angles_inplane is not None: # for base grid only if in_plane_in_image_space and not apply_tilting_scheme: # apply a random in-plane rotation from the set # to avoid artifacts due to grid alignment rand_a = angles_inplane[np.random.randint(len(angles_inplane))] rand_inplane_rot = rot_2d(rand_a, 3, device) rot = rand_inplane_rot @ rot adj_angles_inplane = angles_inplane - rand_a else: rot = torch.matmul( rot_2d_tensor(angles_inplane, 3, device), rot[..., None, :, :] ) rot = rot.reshape(-1, 3, 3) # [nq * ip, 3, 3] n_in_planes = len(angles_inplane) if apply_tilting_scheme: rot = tilting_func(rot) rot = rot[:, :n_tilts, ...] rot = rot.reshape(-1, 3, 3) # [nq * ip * n_tilts, 3, 3] batch_size = torch.div(ctf_i.shape[0], n_tilts, rounding_mode="trunc") x = masked_coords @ rot.to(device) with torch.no_grad(): if apply_tilting_scheme: # x: [b * nq * ip * n_tilts, npts, 3] # z: [b, z_dim], [b * nq, z_dim] y_hat = [] if n_in_planes > 1: # first step x = x.reshape(-1, nq, n_in_planes * n_tilts, *x.shape[-2:]) for chunk_idx in range(n_in_planes * n_tilts): y = model.eval_on_slice(x[:, :, chunk_idx], z=z) y = y.float() # [b, nq, npts] if z is None: y = y.expand(batch_size, -1, -1) y_hat.append(y[..., None, :]) else: # local refinement steps x = x.reshape(-1, n_tilts, *x.shape[-2:]) for chunk_idx in range(n_tilts): y = model.eval_on_slice(x[:, chunk_idx], z=z) y = y.float() # [b * nq, npts] y_hat.append(y[..., None, :]) y_hat = torch.cat( y_hat, -2 ) # [b, nq, ip * n_tilts, npts], [b * nq, n_tilts, npts] else: # x: [b, nq, npts, 3], [b * nq, npts, 3] # z: [b, z_dim], [b * nq, z_dim] if x.shape[0] > 16: z_chunked = z.chunk(16) if z is not None else repeat(None) y_hat = torch.cat( [ model.eval_on_slice(x_chunk, z=z_chunk) for x_chunk, z_chunk in zip(x.chunk(16), z_chunked) ], dim=0, ).float() # [b, nq, npts], [b * nq, npts] else: y_hat = model.eval_on_slice( x, z=z ).float() # [b, nq, npts], [b * nq, npts] y_hat = y_hat.reshape( -1, 1, nq * n_in_planes, n_tilts, yx ) # [1/b, 1, nq * ip, n_tilts, yx] for base grid, [b, 1, 8, n_tilts, yx] for incremental grid y_hat = torch.permute(y_hat, (0, 3, 1, 2, 4)).reshape( -1, 1, nq * n_in_planes, yx ) # [b * n_tilts, 1, nq * ip, yx], [b * n_tilts, 1, 8 * ip, yx] if ctf_i is not None: y_hat = y_hat * ctf_i if adj_angles_inplane is not None: y_hat = rotate_images( y_hat, adj_angles_inplane, l_current, masked_coords, lattice ) images = images.unsqueeze(2) # [b * n_tilts, t, 1, yx] batch_size, t, _, n_pts = images.shape # computational speed up of mse dots = ( images.reshape(batch_size, -1, n_pts).to(y_hat.device) @ y_hat.reshape(y_hat.shape[0], -1, n_pts).transpose(-1, -2) ).reshape(batch_size, t, -1) norm = (y_hat * y_hat).sum(-1) / 2 err = -dots + norm # [b (* n_tilts), t, nq * ip] if apply_tilting_scheme: err = err.reshape(-1, n_tilts, *err.shape[-2:]) # [b, n_tilts, t, nq * ip] err = err.mean(1) # [b, t, nq * ip] return err def eval_grid( model, images, rot, lattice, coords, z=None, nq=None, l_current=None, angles_inplane=None, ctf_i=None, tilting_func=None, apply_tilting_scheme=False, n_tilts=1, ): batch_size = images.shape[0] device = images.device mask = lattice.get_circular_mask(radius=l_current).to(device) masked_coords = coords[mask] yx = masked_coords.size(-2) ctf_i_masked = None if ctf_i is not None: ctf_i_masked = ctf_i.reshape(batch_size, 1, 1, -1)[..., mask] err = compute_err( model, images, rot, lattice, masked_coords, angles_inplane, z=z, nq=nq, yx=yx, l_current=l_current, ctf_i=ctf_i_masked, tilting_func=tilting_func, apply_tilting_scheme=apply_tilting_scheme, n_tilts=n_tilts, ) return err def keep_matrix(loss, batch_size, max_poses): """ loss: [batch_size, t, q]: tensor of losses for each translation and rotation. output: 3 * [batch_size, max_poses]: bool tensor of rotations to keep, along with the best translation for each. """ shape = loss.shape assert len(shape) == 3 best_loss, best_trans_idx = loss.min(1) flat_loss = best_loss.reshape(batch_size, -1) flat_idx = flat_loss.topk(max_poses, dim=-1, largest=False, sorted=True)[1] # add the batch index in, to make it completely flat flat_idx += ( torch.arange(batch_size, device=loss.device).unsqueeze(1) * flat_loss.shape[1] ) flat_idx = flat_idx.reshape(-1) keep_idx = torch.empty( len(shape), batch_size * max_poses, dtype=torch.long, device=loss.device ) keep_idx[0] = torch.div(flat_idx, shape[2], rounding_mode="trunc") keep_idx[2] = flat_idx % shape[2] keep_idx[1] = best_trans_idx[keep_idx[0], keep_idx[2]] return keep_idx def get_neighbor_so3(quat, q_ind, res, device): """ quat: [nq, 4] q_ind: [nq, 2], np.array cur_res: int output: [nq, 8, 4], [nq, 8, 2] (np.array) """ # Memoization has been removed here return so3_grid.get_neighbor_tensor(quat, q_ind, res, device) def subdivide(quat, q_ind, cur_res, device): """ Subdivides poses for next resolution level. quat: [nq, 4]: quaternions q_ind: [nq, 2]: np.array, index of current S2xS1 grid cur_res: int: Current resolution level output: quat [nq, 8, 4] q_ind [nq, 8, 2] rot [nq * 8, 3, 3] """ quat, q_ind = get_neighbor_so3(quat, q_ind, cur_res, device) rot = lie_tools.quaternions_to_SO3(quat.reshape(-1, 4)) return quat, q_ind, rot def opt_trans(model, y_gt, y_pred, lattice, ps_params, current_radius): """ model: DrgnAI y_gt: [(sym_loss_factor * ) batch_size, D, D] y_pred: [(sym_loss_factor * ) batch_size, n_pts] lattice: Lattice ps_params: dict 'l_min': int 'l_max': int 't_extent': float 't_n_grid': int 'niter': int 'nkeptposes': int 'base_healpy': int 't_xshift': float 't_yshift': float current_radius: int output: [(sym_loss_factor * ) batch_size, n_pts], [(sym_loss_factor * ) batch_size, 2] """ freqs2d = model.freqs2d base_shifts = model.base_shifts # [T, 2] best_trans = torch.zeros(1).float().to(base_shifts.device) mask_cpu = lattice.get_circular_mask(radius=current_radius).cpu() best_trans_idx = None translated_images = None for iter_ in range(0, ps_params["niter"] + 1): if iter_ < ps_params["niter"]: l_current = min(get_l(iter_, lattice.D, ps_params), current_radius) else: l_current = current_radius mask = lattice.get_circular_mask(radius=l_current).cpu() trans = best_trans[:, None] + base_shifts / (2.0**iter_) # [batch_size, T, 2] translated_images = translate_images( y_gt, trans, l_current, lattice, freqs2d ) # [batch_size, T, n_pts] y = y_pred[:, None][..., mask[mask_cpu]] loss = torch.sum((translated_images - y) ** 2, -1) # [batch_size, T] best_loss, best_trans_idx = loss.min(1) # [batch_size], [batch_size] if iter_ == 0: best_trans = trans[best_trans_idx] # [batch_size, 2] else: best_trans = trans[ np.arange(trans.shape[0]), best_trans_idx ] # [batch_size, 2] y_gt_translated = translated_images[ np.arange(translated_images.shape[0]), best_trans_idx ] return y_gt_translated, best_trans def opt_theta_trans( model, images, lattice, ps_params, z=None, ctf_i=None, gt_trans=None, trans_search_factor=None, ): """ model: DrgnAI images: [batch_size(, n_tilts), D, D] lattice: Lattice ps_params: dict 'l_min': int 'l_max': int 't_extent': float 't_n_grid': int 'niter': int 'nkeptposes': int 'base_healpy': int 't_xshift': float 't_yshift': float z: [batch_size, z_dim] ctf_i: [batch_size(, n_tilts), D, D] gt_trans: [batch_size(, n_tilts), 2] trans_search_factor: float output: [batch_size(, n_tilts), 3, 3], [batch_size(, n_tilts), 2], ? """ assert not model.hypervolume.training batch_size = images.shape[0] res = images.shape[-1] apply_tilting_scheme = False if images.ndim == 4: subtomogram_averaging = True assert ( ps_params["t_extent"] == 0.0 ) # translations cannot be searched over when tilts are jointly optimized tilts = images[ :, : ps_params["n_tilts_pose_search"] ] # [batch_size, n_tilts, D, D] n_tilts_out = images.shape[1] if ps_params["average_over_tilts"]: tilts = torch.mean(tilts, 1) # [batch_size, D, D] ctf_selected = ctf_i[:, 0] if ctf_i is not None else None gt_trans_selected = gt_trans[:, 0] if gt_trans is not None else None apply_tilting_scheme = False n_tilts = 1 else: n_tilts = tilts.shape[1] tilts = tilts.reshape(-1, *tilts.shape[-2:]) # [batch_size * n_tilts, D, D] ctf_selected = ctf_i[:, : ps_params["n_tilts_pose_search"]].reshape( -1, *ctf_i.shape[-2:] ) gt_trans_selected = ( gt_trans[:, : ps_params["n_tilts_pose_search"]].reshape(-1, 2) if gt_trans is not None else None ) # [batch_size * n_tilts, 2] apply_tilting_scheme = True else: tilts = images # [batch_size, D, D] subtomogram_averaging = False ctf_selected = ctf_i gt_trans_selected = gt_trans n_tilts = 1 n_tilts_out = 1 tilts = to_tensor(tilts) z = to_tensor(z) device = model.coords.device coords = model.coords freqs2d = model.freqs2d _base_shifts = ( gt_trans_selected.clone().to(device).unsqueeze(1) if gt_trans_selected is not None else model.base_shifts ) base_shifts = ( _base_shifts * trans_search_factor if trans_search_factor is not None else _base_shifts ) base_rot = model.base_rot nq = len(base_rot) so3_base_quat = model.so3_base_quat base_inplane = model.base_inplane l_current = get_l(0, res, ps_params) rot = None if z is not None: base_rot = base_rot.expand(batch_size, *base_rot.shape) loss = eval_grid( model, translate_images(tilts, base_shifts, l_current, lattice, freqs2d), base_rot, lattice, coords, z=z, nq=nq, l_current=l_current, angles_inplane=base_inplane, ctf_i=ctf_selected, tilting_func=ps_params["tilting_func"], apply_tilting_scheme=apply_tilting_scheme, n_tilts=n_tilts, ) keep_b, keep_t, keep_q = keep_matrix( loss, batch_size, ps_params["nkeptposes"] ).cpu() quat = so3_base_quat[keep_q] q_ind = so3_grid.get_base_ind(keep_q, ps_params["base_healpy"]) if gt_trans_selected is not None: trans = ( gt_trans_selected.clone() .to(device) .unsqueeze(1) .repeat(1, ps_params["nkeptposes"], 1) .reshape(-1, 2) .unsqueeze(1) ) # batch_size * n_tilts * nkeptposes, 1, 2 shifts = None elif ps_params["t_extent"] < 1e-6: trans = ( torch.zeros(batch_size * n_tilts * ps_params["nkeptposes"], 1, 2) .float() .to(device) ) shifts = None else: trans = base_shifts[keep_t] shifts = base_shifts.clone() for iter_ in range(1, ps_params["niter"] + 1): keep_b8 = ( keep_b.unsqueeze(1).repeat(1, 8).reshape(-1) ) # repeat each element 8 times zb = z[keep_b8] if z is not None else None l_current = get_l(iter_, res, ps_params) quat, q_ind, rot = subdivide( quat, q_ind, iter_ + ps_params["base_healpy"] - 1, device ) if gt_trans_selected is None and ps_params["t_extent"] > 1e-6: shifts /= 2 trans = trans.unsqueeze(1) + shifts.unsqueeze(0) tiltsb = tilts.reshape(-1, n_tilts, *tilts.shape[-2:])[keep_b].reshape( -1, *tilts.shape[-2:] ) ctfb = ( ctf_selected.reshape(-1, n_tilts, *ctf_selected.shape[-2:])[keep_b].reshape( -1, *ctf_selected.shape[-2:] ) if ctf_selected is not None else None ) loss = eval_grid( model, translate_images(tiltsb, trans, l_current, lattice, freqs2d), rot, lattice, coords, z=zb, nq=8, l_current=l_current, ctf_i=ctfb, tilting_func=ps_params["tilting_func"], apply_tilting_scheme=apply_tilting_scheme, n_tilts=n_tilts, ) nkeptposes = ps_params["nkeptposes"] if iter_ < ps_params["niter"] else 1 keep_bn, keep_t, keep_q = keep_matrix( loss, batch_size, nkeptposes ).cpu() # B x (self.Nkeptposes*32) keep_b = torch.div(keep_bn * batch_size, loss.shape[0], rounding_mode="trunc") assert ( len(keep_b) == batch_size * nkeptposes ), f"{len(keep_b)} != {batch_size} x {nkeptposes} at iter {iter_}" quat = quat[keep_bn, keep_q] q_ind = q_ind[keep_bn, keep_q] if gt_trans_selected is None and ps_params["t_extent"] > 1e-6: trans = trans[keep_bn, keep_t] assert loss is not None best_bn, best_t, best_q = keep_matrix(loss, batch_size, 1).cpu() assert len(best_bn) == batch_size assert rot is not None best_rot = rot.reshape(-1, 8, 3, 3)[best_bn, best_q] if gt_trans_selected is not None: best_trans = gt_trans.clone().reshape(-1, 2).to(device) elif ps_params["t_extent"] < 1e-6: best_trans = torch.zeros(batch_size * n_tilts_out, 2).float().to(device) else: best_trans = trans.to(device) if subtomogram_averaging: best_rot = ps_params["tilting_func"](best_rot) # We need to connect the pose search and the tilting scheme, # which is a property of the dataset for now. # We should instead create a TiltingScheme object from the dataset, # make it an attribute of the model and pass it as an argument to the pose search function. best_trans = best_trans.reshape(-1, n_tilts_out, 2) return best_rot, best_trans ================================================ FILE: cryodrgn/shift_grid.py ================================================ import numpy as np def grid_1d(resol: int, extent: int, ngrid: int, shift: int = 0) -> np.ndarray: Npix = ngrid * 2**resol dt = 2 * extent / Npix grid = np.arange(Npix, dtype=np.float32) * dt + dt / 2 - extent + shift return grid def grid_2d( resol: int, extent: int, ngrid: int, xshift: int = 0, yshift: int = 0 ) -> np.ndarray: x = grid_1d(resol, extent, ngrid, shift=xshift) y = grid_1d(resol, extent, ngrid, shift=yshift) # convention: x is fast dim, y is slow dim grid = np.stack(np.meshgrid(x, y), -1) return grid.reshape(-1, 2) def base_shift_grid( resol: int, extent: int, ngrid: int, xshift: int = 0, yshift: int = 0 ) -> np.ndarray: return grid_2d(resol, extent, ngrid, xshift, yshift) # Neighbor Finding def get_1d_neighbor(mini, cur_res, extent, ngrid): Npix = ngrid * 2 ** (cur_res + 1) dt = 2 * extent / Npix ind = np.array([2 * mini, 2 * mini + 1], dtype=np.float32) return dt * ind + dt / 2 - extent, ind def get_base_ind(ind, ngrid): xi = ind % ngrid yi = ind // ngrid return np.stack((xi, yi), axis=1) def get_neighbor(xi, yi, cur_res, extent, ngrid): """ Return the 4 nearest neighbors at the next resolution level """ x_next, xii = get_1d_neighbor(xi, cur_res, extent, ngrid) y_next, yii = get_1d_neighbor(yi, cur_res, extent, ngrid) t_next = np.stack(np.meshgrid(x_next, y_next), -1).reshape(-1, 2) ind_next = np.stack(np.meshgrid(xii, yii), -1).reshape(-1, 2) return t_next, ind_next ================================================ FILE: cryodrgn/shift_grid3.py ================================================ import numpy as np def grid_1d(resol, extent, ngrid): Npix = ngrid * 2**resol dt = 2 * extent / Npix grid = np.arange(Npix, dtype=np.float32) * dt + dt / 2 - extent return grid def grid_3d(resol: int, extent: int, ngrid: int) -> np.ndarray: w = grid_1d(resol, extent, ngrid) # convention: x is fastest dim, z is slowest dim z, y, x = np.meshgrid(w, w, w, indexing="ij") grid = np.stack([x, y, z], -1) return grid.reshape(-1, 3) def base_shift_grid(extent: int, ngrid: int) -> np.ndarray: return grid_3d(0, extent, ngrid) # Neighbor Finding def get_1d_neighbor(mini, curr_res, extent, ngrid): Npix = ngrid * 2 ** (curr_res + 1) dt = 2 * extent / Npix ind = np.array([2 * mini, 2 * mini + 1], dtype=np.float32) return dt * ind + dt / 2 - extent, ind def get_base_id(id_, ngrid): xi = id_ % ngrid yi = id_ % ngrid**2 // ngrid zi = id_ // ngrid**2 return xi, yi, zi def get_neighbor(xi, yi, zi, curr_res, extent, ngrid): """ Return the 4 nearest neighbors at the next resolution level """ x_next, xii = get_1d_neighbor(xi, curr_res, extent, ngrid) y_next, yii = get_1d_neighbor(yi, curr_res, extent, ngrid) z_next, zii = get_1d_neighbor(zi, curr_res, extent, ngrid) z, y, x = np.meshgrid(z_next, y_next, x_next, indexing="ij") t_next = np.stack((x, y, z), -1).reshape(-1, 3) zi, yi, xi = np.meshgrid(zii, yii, xii, indexing="ij") id_next = np.stack((xi, yi, zi), -1).reshape(-1, 3) return t_next, id_next.astype(int) ================================================ FILE: cryodrgn/so3_grid.py ================================================ """ Implementation of Yershova et al. "Generating uniform incremental grids on SO(3) using the Hopf fribration" """ import json import os import numpy as np import torch def grid_s1(resol): Npix = 6 * 2**resol dt = 2 * np.pi / Npix grid = np.arange(Npix) * dt + dt / 2 return grid def grid_s2(resol): Nside = 2**resol Npix = 12 * Nside * Nside theta, phi = pix2ang(Nside, np.arange(Npix), nest=True) return theta, phi def hopf_to_quat(theta, phi, psi): """ Hopf coordinates to quaternions theta: [0,pi) phi: [0, 2pi) psi: [0, 2pi) """ ct = np.cos(theta / 2) st = np.sin(theta / 2) quat = np.array( [ ct * np.cos(psi / 2), ct * np.sin(psi / 2), st * np.cos(phi + psi / 2), st * np.sin(phi + psi / 2), ] ) return quat.T.astype(np.float32) def hopf_to_quat_tensor(theta, phi, psi): """ Hopf coordinates to quaternions theta: [nq, 16] (np.array), [0,pi) phi: [nq, 16] (np.array), [0,2pi) psi: [nq, 16] (np.array), [0,2pi) output: [nq, 16, 4] """ ct = np.cos(theta / 2) st = np.sin(theta / 2) quat = np.concatenate( [ (ct * np.cos(psi / 2))[..., None], (ct * np.sin(psi / 2))[..., None], (st * np.cos(phi + psi / 2))[..., None], (st * np.sin(phi + psi / 2))[..., None], ], -1, ) return quat.astype(np.float32) def grid_SO3(resol): theta, phi = grid_s2(resol) psi = grid_s1(resol) quat = hopf_to_quat( np.repeat(theta, len(psi)), # repeats each element by len(psi) np.repeat(phi, len(psi)), # repeats each element by len(psi) np.tile(psi, len(theta)), ) # tiles the array len(theta) times return quat # hmm convert to rot matrix? def s2_grid_SO3(resol): theta, phi = grid_s2(resol) quat = hopf_to_quat(theta, phi, np.zeros((len(phi),))) return quat # Neighbor finding def get_s1_neighbor(mini, curr_res): """ Return the 2 nearest neighbors on S1 at the next resolution level """ Npix = 6 * 2 ** (curr_res + 1) dt = 2 * np.pi / Npix # return np.array([2*mini, 2*mini+1])*dt + dt/2 # the fiber bundle grid on SO3 is weird # the next resolution level's nearest neighbors in SO3 are not # necessarily the nearest neighbor grid points in S1 # include the 13 neighbors for now... eventually learn/memoize the mapping ind = np.arange(2 * mini - 1, 2 * mini + 3) if ind[0] < 0: ind[0] += Npix return ind * dt + dt / 2, ind def get_s1_neighbor_tensor(mini, curr_res): """ Return the 2 nearest neighbors on S1 at the next resolution level mini: [nq] output: [nq, 4] (np.array), [nq, 4] (np.array) """ n_pix = 6 * 2 ** (curr_res + 1) dt = 2 * np.pi / n_pix # return np.array([2*mini, 2*mini+1])*dt + dt/2 # the fiber bundle grid on SO3 is weird # the next resolution level's nearest neighbors in SO3 are not # necessarily the nearest neighbor grid points in S1 # include the 13 neighbors for now... eventually learn/memoize the mapping ind = np.repeat(2 * mini[..., None] - 1, 4, axis=-1) + np.arange(4) ind[ind < 0] += n_pix return ind * dt + dt / 2, ind def get_s2_neighbor(mini, cur_res): """ Return the 4 nearest neighbors on S2 at the next resolution level """ Nside = 2 ** (cur_res + 1) ind = np.arange(4) + 4 * mini return pix2ang(Nside, ind, nest=True), ind def get_s2_neighbor_tensor(mini, cur_res): """ Return the 4 nearest neighbors on S2 at the next resolution level mini: [nq] output: [2, nq, 4] (np.array), [nq, 4] (np.array) """ n_side = 2 ** (cur_res + 1) ind = np.arange(4) + 4 * mini[..., None] return pix2ang_tensor(n_side, ind, nest=True), ind def get_base_ind(ind, base): """ Return the corresponding S2 and S1 grid index for an index on the base SO3 grid """ Np = 6 * 2**base psii = ind % Np thetai = ind // Np return np.stack((thetai, psii), axis=1) def get_neighbor(quat, s2i, s1i, cur_res): """ Return the 8 nearest neighbors on SO3 at the next resolution level """ (theta, phi), s2_nexti = get_s2_neighbor(s2i, cur_res) psi, s1_nexti = get_s1_neighbor(s1i, cur_res) quat_n = hopf_to_quat( np.repeat(theta, len(psi)), np.repeat(phi, len(psi)), np.tile(psi, len(theta)) ) ind = np.array([np.repeat(s2_nexti, len(psi)), np.tile(s1_nexti, len(theta))]) ind = ind.T # find the 8 nearest neighbors of 16 possible points # need to check distance from both +q and -q dists = np.minimum( np.sum((quat_n - quat) ** 2, axis=1), np.sum((quat_n + quat) ** 2, axis=1) ) ii = np.argsort(dists)[:8] return quat_n[ii], ind[ii] def get_neighbor_tensor(quat, q_ind, cur_res, device): """ quat: [nq, 4] q_ind: [nq, 2], np.array cur_res: int output: [nq, 8, 4], [nq, 8, 2] (np.array) """ nq = quat.shape[0] (theta, phi), s2_next = get_s2_neighbor_tensor(q_ind[..., 0], cur_res) psi, s1_next = get_s1_neighbor_tensor(q_ind[..., 1], cur_res) quat_n = hopf_to_quat_tensor( np.repeat(theta[..., None], psi.shape[-1], axis=-1).reshape(nq, -1), np.repeat(phi[..., None], psi.shape[-1], axis=-1).reshape(nq, -1), np.repeat(psi[:, None], theta.shape[-1], axis=-2).reshape(nq, -1), ) # nq, 16, 4 ind = np.concatenate( [ np.repeat(s2_next[..., None], psi.shape[-1], axis=-1).reshape(nq, -1)[ ..., None ], np.repeat(s1_next[:, None], theta.shape[-1], axis=-2).reshape(nq, -1)[ ..., None ], ], -1, ) # nq, 16, 2 # find the 8 nearest neighbors of 16 possible points # need to check distance from both +q and -q quat_n = torch.tensor(quat_n).to(device) dists = torch.minimum( torch.sum((quat_n - quat[:, None]) ** 2, dim=-1), torch.sum((quat_n + quat[:, None]) ** 2, dim=-1), ) # nq, 16 ii = torch.argsort(dists, dim=-1)[:, :8].cpu() quat_out = quat_n[torch.arange(nq)[..., None], ii] ind_out = ind[torch.arange(nq)[..., None], ii] return quat_out, ind_out try: with open(f"{os.path.dirname(__file__)}/healpy_grid.json") as hf: _GRIDS = {int(k): np.array(v).T for k, v in json.load(hf).items()} except IOError: print( "WARNING: Couldn't load cached healpy grid; will fall back to importing healpy" ) _GRIDS = None def pix2ang_tensor(n_side, i_pix, nest=False, lonlat=False): """ i_pix: [nq, 4] output: [2, nq, 4] (np.array) """ assert _GRIDS is not None and n_side in _GRIDS and nest and not lonlat # _GRIDS[n_side]: [x, 2] nq = i_pix.shape[0] return np.einsum("ijk->kij", _GRIDS[n_side][i_pix.reshape(-1)].reshape(nq, 4, 2)) def pix2ang(Nside, ipix, nest=False, lonlat=False): if _GRIDS is not None and Nside in _GRIDS and nest and not lonlat: return _GRIDS[Nside][ipix].T else: try: import healpy except ImportError: raise RuntimeError( "You need to `pip install healpy` to run with non-standard grid sizes." ) return healpy.pix2ang(Nside, ipix, nest=nest, lonlat=lonlat) ================================================ FILE: cryodrgn/source.py ================================================ """Classes for reading and using particle image data from various file formats. This module contains the class hierarchy used by cryoDRGN for loading image stacks. These stacks can be saved to file in a variety of formats such as .mrcs, .star, and .txt, each of which is handled by its own class. The base class of the hierarchy, `ImageSource`, contains the `.from_file()` method, which accepts a path to a .star/.mrcs/.txt/.cs file, detects the file format, and instantiates the appropriate child class. An `images` method is used at runtime to retrieve 3D Tensors for image data at specified indices. Chunked access is possible using the `chunks()` method. See also -------- `cryodrgn.dataset.ImageDataset` — Using `ImageSource` data in torch.data workflows `cryodrgn.mrcfile`, `cryodrgn.starfile` — Utilities for specific file formats Example usage ------------- > from cryodrgn.source import ImageSource > # load testing image dataset found in this repository; .mrcs is detected automatically > src = ImageSource.from_file("tests/data/hand.mrcs", lazy=True) > # get a 10x64x64 torch Tensor with the images at indices 10...19 > im = src.images(range(10, 20)) > # iterate through all images in the dataset, twenty images at a time > # this is useful for avoiding memory issues when loading large datasets > for indices, chunk in src.chunks(chunksize=20): > assert chunk.shape == (20, 64, 64) """ import os.path from collections.abc import Iterable from concurrent import futures import numpy as np import pandas as pd from typing import List, Iterator, Optional, Union, Callable import logging import torch from cryodrgn.mrcfile import MRCHeader, write_mrc, fix_mrc_header from cryodrgn.starfile import parse_star, Starfile logger = logging.getLogger(__name__) class ImageSource: """A class that returns the 3D image data in a .mrcs/.txt/.star file stack. `images()` method is used to read in images as torch Tensors. can be omitted to get all images at once; it can also be a scalar, a slice, a numpy array, or an iterable of indices where we want to query the data. Only square images are supported, of side length D pixels. The dimensions of the returned Tensor is (, D, D). The underlying file can be loaded using the `from_file` method in lazy (default) mode, which is quick, but defers the actual reading of file(s) until images() is called. In non-lazy mode, the file(s) are read immediately. The `images()` call always returns a copy of the data, whether the `ImageSource` is lazy or not. Arguments --------- D Side length (pixels) of the square images in this stack. n Total number of images in this stack. filenames The file(s) containing the images in this stack. lazy Whether to load the images in this stack immediately or on demand. indices Filter the images using these indices. Attributes ---------- orig_n (int): Total number of images originally in this stack. n (int): The number of images in this stack after `indices` was applied. shape (tuple): The shape of the underlying image data tensor - `(n, D, D)`. data (np.array): The image stack data loaded as a matrix. Will be `None` if using lazy loading mode. """ def __init__( self, D: int, n: int, filenames: Union[List[str], str, None] = None, max_threads: int = 1, dtype: str = "float32", lazy: bool = True, indices: Optional[np.ndarray] = None, ): self.orig_n = n self.D = D # If indices is provided, it overrides self.n (but not self.orig_n) self.indices = np.arange(n) if indices is None else indices self.n = len(self.indices) self.shape = self.n, self.D, self.D # Some client calls need to access the original filename(s) associated with a # source; these are traditionally available as the 'fname' attribute of the # LazyImage class, hence only used by calling code when lazy=True if filenames is None: filenames = ["" for _ in range(self.n)] elif isinstance(filenames, str): filenames = [filenames for _ in range(self.n)] else: if len(filenames) != self.n: raise ValueError(f"`{len(filenames)=}` != `{n=}`") filenames = list(filenames) self.filenames = np.array(filenames) self.max_threads = max_threads self.dtype = dtype if lazy: self.data = None else: assert D is not None array = self._images(self.indices) if array.ndim == 2: array = array[np.newaxis, ...] nz, ny, nx = array.shape assert ny == nx, "Only square arrays supported" self.data = array @staticmethod def from_file( filepath: str, lazy: bool = True, indices: Optional[np.ndarray] = None, datadir: Optional[str] = None, max_threads: int = 1, ): """Utility for creating an `ImageSource` object from any given file type. This method instantiates the appropriate child class of the `ImageSource` class according to the extension of the given file pointing to a stack of particle images. Arguments --------- filepath: A path to a stack of particle images. lazy: Whether to load the images in this stack immediately or on demand. indices: Filter the images using these indices. datadir: Path prefix to particle stack files if loading relative stack paths from a .star or .cs file. max_threads: Maximum number of CPU cores to use for data loading. """ ext = os.path.splitext(filepath)[-1][1:] if ext == "star": return StarfileSource( filepath, lazy=lazy, datadir=datadir, indices=indices, max_threads=max_threads, ) elif ext in ("mrc", "mrcs"): return MRCFileSource(filepath, lazy=lazy, indices=indices) elif ext == "txt": return TxtFileSource( filepath, lazy=lazy, indices=indices, max_threads=max_threads, ) elif ext == "cs": return CsSource( filepath, lazy=lazy, datadir=datadir, indices=indices, max_threads=max_threads, ) else: raise ValueError( f"Unrecognized ImageSource file extension `{ext}` not in .star, " ".mrc/.mrcs, .txt, or .cs!" ) def __len__(self) -> int: return self.n @property def lazy(self) -> bool: """Whether the images were loaded lazily or directly as a numpy array.""" return self.data is None def __getitem__(self, item) -> torch.Tensor: return self.images(item) def __eq__(self, other): return np.allclose(self.images(), other.images()) def _convert_to_ndarray( self, indices: Optional[Union[np.ndarray, int, slice, Iterable]] = None ) -> np.ndarray: if isinstance(indices, np.ndarray): pass elif indices is None: indices = np.arange(self.n) elif np.isscalar(indices): indices = np.array([indices]) elif isinstance(indices, Iterable): indices = np.array(np.fromiter(indices, int)) elif isinstance(indices, slice): start, stop, step = indices.start, indices.stop, indices.step start = start or 0 stop = min(stop, self.n) if stop is not None else self.n step = step or 1 assert ( start >= 0 and stop >= 0 and step >= 0 ), "Only positive start/stop/step supported" indices = np.arange(start, stop, step) else: raise TypeError(f"Unsupported type `{type(indices)}` for indices") assert isinstance(indices, np.ndarray) if np.any(indices >= self.n): raise ValueError(f"indices should be < {self.n}") return indices def images( self, indices: Optional[Union[np.ndarray, int, slice, Iterable]] = None, require_contiguous: bool = False, as_numpy: bool = False, ) -> Union[np.ndarray, torch.Tensor]: """Retrieve the image data contained in this stack, or a subset thereof. Arguments --------- indices: The subset of images we want to return. require_contiguous: Whether the method should throw an error if image retrieval will entail non-contiguous disk access. Callers can employ this if they insist on efficient loading and choose to throw an error instead of falling back on inefficient slower loading. as_numpy: Cast image data to a numpy array (instead of PyTorch tensor). Returns ------- images: Image data at specified indices. """ indices = self._convert_to_ndarray(indices) if self.lazy: # Convert incoming caller indices to indices that this ImageSource will use indices = np.array(self.indices[indices]) images = self._images(indices, require_contiguous=require_contiguous) else: images = self.data[indices, ...] # cached data when not using lazy mode assert images.dtype == self.dtype, ( f"Class `{self.__class__.__name__}` has implemented an `_images` method " f"that does not return arrays of numpy dtype `{self.dtype}` !" ) if not as_numpy: images = torch.from_numpy(images) return images def _images( self, indices: np.ndarray, require_contiguous: bool = False ) -> np.ndarray: """Retrieve images at specified indices from this stack's files.""" raise NotImplementedError("Subclasses of `ImageSource` must implement this!") def chunks( self, chunksize: int = 1000, indices: Optional[np.ndarray] = None, ) -> Iterable[tuple[np.ndarray, torch.Tensor]]: """A generator that returns images in chunks of size `chunksize`. Returns: A 2-tuple of (, ). """ use_indices = np.arange(self.n) if indices is None else np.array(indices) for i in range(0, len(use_indices), chunksize): indx = use_indices[np.arange(i, min(len(use_indices), i + chunksize))] yield indx, self.images(indx) @property def apix(self) -> Union[None, float, np.ndarray]: """The angstroms per pixels for the images in this source.""" return None def write_mrc( self, output_file: str, header: Optional[MRCHeader] = None, indices: Optional[np.ndarray] = None, transform_fn: Optional[Callable] = None, chunksize: Optional[int] = None, ) -> None: """Save this source's data to a .mrc file, using chunking if necessary.""" if header is None and hasattr(self, "header"): header = self.header if indices is None: indices = np.arange(self.n) if chunksize is None: header_args = {"Apix": self.apix or 1.0} if header is None else dict() write_mrc( output_file, self.images(indices), header=header, transform_fn=transform_fn, **header_args, ) else: if header is None: header = MRCHeader.make_default_header( nz=len(indices), ny=self.D, nx=self.D, dtype=self.dtype, is_vol=False, Apix=self.apix if self.apix is not None else 1.0, ) else: header = fix_mrc_header(header=header) new_dtype = np.dtype(header.dtype).newbyteorder(header.ENDIANNESS) # type: ignore with open(output_file, "wb") as f: header.write(f) for i, (indx, chunk) in enumerate(self.chunks(chunksize, indices)): logger.debug(f"Processing chunk {i}") if transform_fn is not None: chunk = transform_fn(chunk, indx) if isinstance(chunk, torch.Tensor): chunk = np.array(chunk.cpu()).astype(new_dtype) f.write(chunk.tobytes()) def get_default_mrc_header(self) -> MRCHeader: return MRCHeader.make_default_header(data=self.images().numpy(), is_vol=False) class MRCFileSource(ImageSource): """An image stack saved as a single .mrc/.mrcs file.""" def __init__( self, filepath: str, lazy: bool = True, indices: Optional[np.ndarray] = None ): self.header = MRCHeader.parse(filepath) self.mrcfile_path = filepath self.dtype = self.header.dtype self.start = 1024 + self.header.fields["next"] # start of image data orig_n, self.ny, self.nx = ( self.header.fields["nz"], self.header.fields["ny"], self.header.fields["nx"], ) assert self.ny == self.nx, "Only square images supported" self.size = self.ny * self.nx self.stride = self.dtype().itemsize * self.size # Adjust the header for the index filter we are applying if indices is not None: self.header.fields["nz"] = len(indices) super().__init__( D=self.ny, n=orig_n, filenames=filepath, max_threads=1, dtype=self.dtype, lazy=lazy, indices=indices, ) def _images( self, indices: np.ndarray, data: Optional[np.ndarray] = None, tgt_indices: Optional[np.ndarray] = None, require_contiguous: bool = False, ) -> np.ndarray: if data is None: data = np.zeros((len(indices), self.D, self.D), dtype=self.dtype) if tgt_indices is not None: raise ValueError( "Target indices can only be specified when passing " "in a pre-allocated array using `data`!" ) tgt_indices = np.arange(len(indices)) else: if tgt_indices is not None: if len(tgt_indices) != len(indices): raise ValueError( f"`indices` ({len(indices)}) and `tgt_indices` " f"({len(tgt_indices)}) length mismatch!" ) else: tgt_indices = np.arange(len(indices)) assert isinstance(tgt_indices, np.ndarray) is_contiguous = np.all(indices == indices[0] + np.arange(len(indices))) if require_contiguous and not is_contiguous: raise ValueError("MRC indices are not contiguous!") with open(self.mrcfile_path) as f: if is_contiguous: f.seek(self.start) offset = indices[0] * self.stride # 'offset' in the call below is w.r.t the current position of f _data = np.fromfile( f, dtype=self.dtype, count=self.size * len(indices), offset=offset ).reshape(-1, self.ny, self.nx) data[tgt_indices, ...] = _data else: for index, tgt_index in zip(indices, tgt_indices): f.seek(self.start) offset = index * self.stride # 'offset' in the call below is w.r.t the current position of f _data = np.fromfile( f, dtype=self.dtype, count=self.size, offset=offset ).reshape(self.ny, self.nx) data[tgt_index, ...] = _data return data def write( self, output_file: str, header: Optional[MRCHeader] = None, transform_fn: Optional[Callable] = None, chunksize: Optional[int] = None, ): self.write_mrc(output_file, header, transform_fn, chunksize) @property def apix(self) -> float: return self.header.apix class _MRCDataFrameSource(ImageSource): """Base class for image stacks saved across a collection of .mrc/.mrcs files. These stacks use a single file as a reference to a collection of .mrc/.mrcs files storing the actual data. Examples include .star, .cs, and .txt files. Attributes ---------- df (pd.DataFrame): The table listing the constituent parts of this stack. datadir (str): Optional path used by .cs and .star files to prepend to file names. _sources (dict[str, MRCFileSource]) Index of the .mrc/.mrcs files in this collection; keys are the file paths and values are the data in each loaded lazily. """ def __init__( self, df: pd.DataFrame, datadir: Optional[str] = None, lazy: bool = True, indices: Optional[np.ndarray] = None, max_threads: int = 1, ) -> None: assert "__mrc_index" in df.columns assert "__mrc_filename" in df.columns self.df = df self.datadir = datadir self.df["__mrc_filepath"] = self.df["__mrc_filename"].apply(self.parse_filename) self._sources = { filepath: MRCFileSource(filepath) if os.path.exists(filepath) else None for filepath in self.df["__mrc_filepath"].unique() } # Peek into the first mrc file to get image size D = None for filepath, src in self._sources.items(): if isinstance(src, MRCFileSource): D = src.D break super().__init__( D=D, n=len(self.df), max_threads=max_threads, lazy=lazy, indices=indices, ) def _images( self, indices: np.ndarray, require_contiguous: bool = False ) -> np.ndarray: def load_single_mrcs(filepath, df): src = self._sources[filepath] # `df.index` indicates the positions where the data needs to be inserted # and returned for use by caller return df.index, src._images( df["__mrc_index"].to_numpy(), require_contiguous=require_contiguous ) data = np.zeros((len(indices), self.D, self.D), dtype=self.dtype) # Create a DataFrame corresponding to the indices we're interested in batch_df = self.df.iloc[indices].reset_index(drop=True) groups = batch_df.groupby("__mrc_filepath") max_threads = min(self.max_threads, len(groups)) with futures.ThreadPoolExecutor(max_threads) as executor: to_do = [] for filepath, _df in groups: future = executor.submit(load_single_mrcs, filepath, _df) to_do.append(future) for future in futures.as_completed(to_do): data_indices, _data = future.result() for idx, d in enumerate(data_indices): data[d] = _data[idx, :, :] if _data.ndim == 3 else _data return data @property def sources(self) -> Iterator[tuple[str, MRCFileSource]]: return iter(self._sources.items()) def parse_filename(self, filename: str) -> str: """Get the complete path to an image stack using `self.datadir` if necessary. This function is used for operations such as getting the `__mrc_filepath` field from `__mrc_filename`. We first try appending the stack's full file path to the datadir; if that path does not yield an extant file we try again by appending just the stack's file name to the datadir before throwing an error. This second approach is for cases where the image stack path contains a directory structure leftover from processing. """ newname = ( os.path.abspath(filename) if os.path.isabs(filename) else str(filename) ) if self.datadir is not None: if os.path.exists(newname): pass elif os.path.exists(os.path.join(self.datadir, newname)): newname = os.path.join(self.datadir, newname) elif os.path.exists(os.path.join(self.datadir, os.path.basename(newname))): newname = os.path.join(self.datadir, os.path.basename(newname)) else: raise ValueError( f"Cannot find file `{newname}` under `{self.datadir=}`!" ) return newname class CsSource(_MRCDataFrameSource): """Image stacks created using the cryoSPARC format, saved to a .cs file.""" def __init__( self, filepath: str, datadir: str = "", lazy: bool = True, indices: Optional[np.ndarray] = None, max_threads: int = 1, ): csdata = np.load(filepath) blob_indices = csdata["blob/idx"] blob_paths = csdata["blob/path"].astype(str).tolist() assert len(blob_paths) == len(blob_indices) # If --datadir is not given, we assume that image stacks are in the # same location as this .cs file if not datadir: datadir = os.path.dirname(filepath) # Remove leading ">" from paths, if present blob_paths = [p[1:] if p.startswith(">") else p for p in blob_paths] df = pd.DataFrame({"__mrc_index": blob_indices, "__mrc_filename": blob_paths}) super().__init__( df=df, datadir=datadir, lazy=lazy, indices=indices, max_threads=max_threads ) class TxtFileSource(_MRCDataFrameSource): """Image stacks indexed using a .txt file listing a .mrcs stack on each line. Note that .txt files differ from .cs and .star files in that the filenames contained therein are always assumed to be stated relative to the directory the .txt file is in; thus we don't need a --datadir. """ def __init__( self, filepath: str, lazy: bool = True, indices: Optional[np.ndarray] = None, max_threads: int = 1, ): _paths = [] filepath_dir = os.path.dirname(filepath) for line in open(filepath).readlines(): path = line.strip() if not os.path.isabs(path): _paths.append(os.path.join(filepath_dir, path)) else: _paths.append(path) _source_lengths = [MRCHeader.parse(path).N for path in _paths] mrc_filename, mrc_index = [], [] for path, length in zip(_paths, _source_lengths): mrc_filename.extend([path] * length) mrc_index.append(np.arange(length)) mrc_index = np.concatenate(mrc_index) df = pd.DataFrame({"__mrc_filename": mrc_filename, "__mrc_index": mrc_index}) super().__init__(df=df, lazy=lazy, indices=indices, max_threads=max_threads) def write(self, output_file: str): """Save the list of stacks referenced in this source as its .txt version.""" with open(output_file, "w") as f: f.write("\n".join(self.df["__mrc_filename"].unique())) class StarfileSource(_MRCDataFrameSource, Starfile): """Image stacks indexed using a .star file in RELION3.0 or RELION3.1 format. In RELION3.1 format, these files will have an optics table that lists parameters for images grouped by optics parameters. See `Starfile.optics_values()` for how these optics values, such as A/px and resolution, are retrieved on an image-wise basis. Attributes ---------- df (pd.DataFrame): The primary data table in the .star file. data_optics (pd.Dataframe): `None` if RELION3.1 """ def __init__( self, filename: str, datadir: Optional[str] = None, lazy: bool = True, indices: Optional[np.ndarray] = None, max_threads: int = 1, ) -> None: sdata, data_optics = parse_star(filename) Starfile.__init__(self, data=sdata, data_optics=data_optics) self.df = None # If --datadir is not given, we assume that image stacks are in the # same location as this .star file if not datadir: datadir = os.path.dirname(filename) sdata[["__mrc_index", "__mrc_filename"]] = sdata["_rlnImageName"].str.split( "@", n=1, expand=True ) sdata["__mrc_index"] = pd.to_numeric(sdata["__mrc_index"]) - 1 _MRCDataFrameSource.__init__( self, df=sdata, datadir=os.path.abspath(datadir) if datadir else None, lazy=lazy, indices=indices, max_threads=max_threads, ) ================================================ FILE: cryodrgn/starfile.py ================================================ """Utilities for reading/loading data from .star files. Example usage ------------- # Read in the tables of a .star file and look at the first row of each > from cryodrgn.starfile import parse_star, write_star > stardata, optics_data = parse_star("output_directory/particles.star") > print(stardata.df.iloc[0]) > if optics_data is not None: > print(optics_data.df.iloc[0]) # The `Starfile` class is useful for easier access to optics values > from cryodrgn.starfile import Starfile > starfile = Starfile("output_directory/particles.star") # These will always be 1D arrays of length same as number of main data table entries > starfile.apix, starfile.resolution # Can also access any data fields present in either table > D = starfile.get_optics_values("_rlnImageSize") > aberr = starfile.get_optics_values("_rlnSphericalAberration") """ import numpy as np import pandas as pd from datetime import datetime as dt from typing import Tuple, Union, Optional, TextIO, Iterable from typing_extensions import Self def parse_star(starfile: str) -> Tuple[pd.DataFrame, pd.DataFrame]: """Read the data table in a .star file, and the data optics table if present.""" if not starfile.endswith(".star"): raise ValueError(f"{starfile} is not a .star file!") comments = list() blocks = dict() cur_block = None with open(starfile, "r") as f: while line := f.readline(): line = line.strip() # Here we read in every data table found in the file, and figure out which # table is the main one later on (optics table is always `data_optics`) if line.startswith("data_"): if line in blocks: raise ValueError(f"Multiple `{line}` blocks detected!") cur_block = str(line) blocks[cur_block] = {"headers": list(), "body": list()} # File level comments come before the first `data_` field elif cur_block is None: comments.append(line) # Underscores indicate field names for the subsequent data table values elif line.startswith("_"): blocks[cur_block]["headers"].append(line.split()[0]) # Read in data table; ignore everything else elif len(line): if not line.startswith("#") and not line.startswith("loop_"): vals = line.split() if len(vals): blocks[cur_block]["body"].append(vals) blocks = {lbl: block for lbl, block in blocks.items() if block["body"]} for block in blocks: blocks[block]["body"] = np.array(blocks[block]["body"]) assert blocks[block]["body"].ndim == 2, ( f"Error in parsing. Uneven # columns detected in parsing" f" {set([len(x) for x in blocks[block]['body']])}." ) assert blocks[block]["body"].shape[1] == len(blocks[block]["headers"]), ( f"Error in parsing. Number of columns {blocks[block]['body'].shape[1]} " f"!= number of headers {blocks[block]['headers']}" ) blocks[block] = pd.DataFrame( data=blocks[block]["body"], columns=blocks[block]["headers"] ) data_block = None for block_lbl, block_vals in blocks.items(): if block_lbl.startswith("data_") and block_lbl != "data_optics": if data_block is None or block_vals.shape[0] > data_block.shape[0]: data_block = block_vals.copy() if data_block is None: raise ValueError(f"Starfile `{starfile}` does not contain a data block!") return data_block, blocks["data_optics"] if "data_optics" in blocks else None def write_star( starfile: str, data: pd.DataFrame, data_optics: Optional[pd.DataFrame] = None ) -> None: """Save star data to file, using RELION3.1 or RELION3.0 format if w/o optics.""" with open(starfile, "w") as f: f.write("# Created {}\n".format(dt.now())) f.write("\n") # RELION3.1 if data_optics is not None: _write_star_block(f, data_optics, block_header="data_optics") f.write("\n\n") _write_star_block(f, data, block_header="data_particles") # RELION3.0 else: _write_star_block(f, data, block_header="data_") def _write_star_block( f: TextIO, data: pd.DataFrame, block_header: str = "data_" ) -> None: """Append a DataFrame to a file using the .star data block format.""" f.write(f"{block_header}\n\n") f.write("loop_\n") # Write the header consisting of the column names and their indices for i, col in enumerate(data.columns): f.write(" ".join([col, f"#{i+1}"])) f.write("\n") # Write the values in the same order as the DataFrame columns used in the header for _, vals in data.iterrows(): f.write(" ".join([str(val) for val in vals])) f.write("\n") class Starfile: """A class representing data stored in a .star file. Attributes ---------- df (pd.DataFrame): The primary data table of the .star file. data_optics (pd.DataFrame): If RELION3.1, the optics data table in the .star file. Example usage ------------- # If using a file, it can be passed as the lone argument > starfile = Starfile("mydata_folder/.particles.star") # If using data tables, must use keywords > starfile = Starfile(data=stardf, data_optics=optics_df) # Can also override data optics table found in file (but not `data` as well!) > starfile = Starfile("mydata_folder/.particles.star", data_optics=optics_df) """ def __init__( self, starfile: Optional[str] = None, *, data: Optional[pd.DataFrame] = None, data_optics: Optional[pd.DataFrame] = None, ): if (starfile is None) == (data is None): raise ValueError( f"Starfile must be instantiated with " f"exactly one of {starfile=} or {data=}!" ) if starfile is not None: data, data_optics = parse_star(starfile) self.df, self.data_optics = data, data_optics if self.relion31: if "_rlnOpticsGroup" not in self.data_optics.columns: raise ValueError( "Given data optics table does not " "contain a `_rlnOpticsGroup` column!" ) self.data_optics = self.data_optics.set_index("_rlnOpticsGroup", drop=False) @classmethod def load(cls, starfile: str) -> Self: """Convenience instantiation method for backwards compatibility.""" return cls(starfile=starfile) def write(self, outstar: str) -> None: """Save these data tables to file using the .star format.""" write_star(outstar, data=self.df, data_optics=self.data_optics) @property def relion31(self) -> bool: """Whether this file is RELION3.1 format, with a data optics table present.""" return self.data_optics is not None def __len__(self) -> int: """The number of particle images described by this file.""" return self.df.shape[0] def __eq__(self, other: Self) -> bool: """Two .star files are equal if and only if they contain the same data.""" eq_stat = self.df.equals(other.df) and (self.relion31 == other.relion31) if eq_stat and self.relion31: eq_stat &= self.data_optics.equals(other.data_optics) return eq_stat def get_optics_values( self, fieldname: str, dtype: Optional[np.dtype] = None ) -> Union[None, np.ndarray]: """Get sample optics values for a given field using optics table if present.""" if self.relion31 and fieldname in self.data_optics: if "_rlnOpticsGroup" in self.df.columns: vals = np.array( [ self.data_optics.loc[g, fieldname] for g in self.df["_rlnOpticsGroup"].values ] ) else: vals = np.array( [self.data_optics[fieldname][0] for _ in range(self.df.shape[0])] ) # If can't find this field in the optics table, look in the primary data table elif fieldname in self.df: vals = self.df[fieldname].values.reshape(-1) else: vals = None if vals is not None and dtype is not None: vals = vals.astype(dtype) return vals def set_optics_values(self, fieldname: str, vals: Union[float, Iterable]) -> None: """Set optics values for a given field, updating optics table if present.""" if not isinstance(vals, Iterable): vals = [vals] else: vals = list(vals) possible_sizes = {1, len(self)} if self.relion31: possible_sizes |= {self.data_optics.shape[0]} if len(vals) not in possible_sizes: raise ValueError( f"Given optics values have length `{len(vals)}` " f"not in {possible_sizes}!" ) if self.relion31 and fieldname in self.data_optics: if "_rlnOpticsGroup" in self.df.columns: if len(set(vals)) not in {1, self.data_optics.shape[0]}: raise ValueError( f"Given optics table has `{self.data_optics.shape[0]}` groups, " f"while new optics values have length `{len(vals)}`!" ) if len(vals) in {1, self.data_optics.shape[0]}: self.data_optics.loc[:, fieldname] = vals elif len(set(vals)) == 1: self.data_optics.loc[:, fieldname] = tuple(set(vals))[0] else: if len(vals) != self.df.shape[0]: raise ValueError( f"Given optics values have length `{len(vals)}` but this " f".star file contains {self.df.shape[0]} particles!" ) new_vals = { g: None for g in self.data_optics["_rlnOpticsGroup"].values } for g, v in zip(self.df["_rlnOpticsGroup"].values, vals): if g not in new_vals: raise ValueError( f"This .star file has `_rlnOpticsGroup` `{g}` not " f"present in its own optics table!" ) if new_vals[g] is None: new_vals[g] = v elif new_vals[g] != v: raise ValueError( f"This .star file has `_rlnOpticsGroup` `{g}` " f"present multiple times in its own optics table!" ) self.data_optics.loc[:, fieldname] = [ new_vals[g] for g in self.data_optics["_rlnOpticsGroup"].values ] else: if len(vals) != 1: raise ValueError( f"No optics mapping for this .star file, and thus new optics " f"values have to be of length one, given {len(vals)=}!" ) self.data_optics.loc[:, fieldname] = vals # If can't find this field in the optics table, look in the primary data table elif fieldname in self.df: if len(vals) == self.data_optics.shape[0]: self.df.loc[:, fieldname] = np.array( [ vals[self.data_optics["_rlnOpticsGroup"].index(g)] for g in self.df["_rlnOpticsGroup"].values ] ) else: self.df.loc[:, fieldname] = vals else: raise ValueError(f"Cannot find {fieldname=} in this .star file!") @property def apix(self) -> Union[None, np.ndarray]: """The A/px of each image in this file.""" return self.get_optics_values(fieldname="_rlnImagePixelSize", dtype=np.float32) @property def resolution(self) -> Union[None, np.ndarray]: """The resolution of each image in this file.""" vals = self.get_optics_values(fieldname="_rlnImageSize", dtype=np.float32) if vals is not None: vals = vals.astype(np.int64) return vals def to_relion30(self) -> pd.DataFrame: """Converts this data into a single data table for use with RELION3.0.""" r30_df = self.df.copy() for field in set(self.data_optics.columns) - set(self.df.columns): if "OpticsGroup" not in field: r30_df[field] = self.get_optics_values(fieldname=field) return r30_df ================================================ FILE: cryodrgn/templates/cryoDRGN_ET_viz_template.ipynb ================================================ { "cells": [ { "cell_type": "markdown", "metadata": { "scrolled": false }, "source": [ "# CryoDRGN-ET visualization and analysis\n", "\n", "This jupyter notebook provides a template for analyzing cryoDRGN-ET results, including:\n", "* latent space visualization with PCA/UMAP\n", "* clustering\n", "* interactive visualization of the latent space, imaging, and pose parameters\n", "* interactive selection of particle images from the latent space\n", "* interactive generation of volumes from the latent space\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", "This notebook assumes that the latent variable dimension is > 1 (e.g. multidimensional plotting)." ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "import pandas as pd\n", "import numpy as np\n", "import pickle\n", "import subprocess\n", "import os, sys\n", "\n", "from cryodrgn import analysis\n", "from cryodrgn import utils\n", "from cryodrgn import dataset\n", "from cryodrgn import ctf\n", "from cryodrgn import source\n", "import cryodrgn.config\n", "from cryodrgn.dataset import TiltSeriesData\n", "\n", " \n", "import matplotlib.pyplot as plt\n", "import seaborn as sns\n", "import plotly.graph_objs as go\n", "import plotly.offline as py\n", "from ipywidgets import interact, interactive, HBox, VBox\n", "from scipy.spatial.transform import Rotation as RR\n", "py.init_notebook_mode()\n", "from IPython.display import FileLink, FileLinks" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Enable interactive widgets\n", "!jupyter nbextension enable --py widgetsnbextension" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Load results" ] }, { "cell_type": "code", "execution_count": null, "metadata": { "scrolled": false }, "outputs": [], "source": [ "# Specify the workdir and the epoch number (1-based index) to analyze\n", "WORKDIR = '..' \n", "EPOCH = None # change me if necessary!" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "print(os.path.abspath(WORKDIR))" ] }, { "cell_type": "code", "execution_count": null, "metadata": { "scrolled": false }, "outputs": [], "source": [ "# Load z\n", "with open(f'{WORKDIR}/z.{EPOCH}.pkl','rb') as f:\n", " z = pickle.load(f)\n", " z_logvar = pickle.load(f)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load UMAP\n", "umap = utils.load_pkl(f'{WORKDIR}/analyze.{EPOCH}/umap.pkl')\n", "# or run UMAP\n", "# umap = analysis.run_umap(z)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load kmeans\n", "KMEANS = None\n", "kmeans_labels = utils.load_pkl(f'{WORKDIR}/analyze.{EPOCH}/kmeans{KMEANS}/labels.pkl')\n", "kmeans_centers = np.loadtxt(f'{WORKDIR}/analyze.{EPOCH}/kmeans{KMEANS}/centers.txt')\n", "# Or re-run kmeans with the desired number of classes\n", "#kmeans_labels, kmeans_centers = analysis.cluster_kmeans(z, 20)\n", "\n", "# Get index for on-data cluster center\n", "kmeans_centers, centers_ind = analysis.get_nearest_point(z, kmeans_centers)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Load dataset" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load configuration file\n", "config = cryodrgn.config.load(f'{WORKDIR}/config.yaml')\n", "print(config)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Tilt series data -- Get a representative tilt image for each particle\n", "assert config['model_args']['encode_mode'] == 'tilt'\n", "p_to_t, t_to_p = TiltSeriesData.parse_particle_tilt(config['dataset_args']['particles'])\n", "print(f\"Parsing {config['dataset_args']['particles']}\")\n", "print(f\"Detected {len(t_to_p)} tilt images for {len(p_to_t)} particles\")\n", "\n", "# Selection for the first tilt of each particle\n", "first_tilt_ind = np.array([pp[0] for pp in p_to_t])" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load index filter\n", "ind_orig = config['dataset_args']['ind']\n", "if ind_orig is not None:\n", " print(f\"Loading particle selection from {ind_orig}\")\n", " ind_orig = utils.load_pkl(ind_orig)\n", " ind_orig_tilt = TiltSeriesData.particles_to_tilts(p_to_t, ind_orig)\n", " print(f\"Filtering particles from {len(first_tilt_ind)} to {len(ind_orig)}\")\n", " print(f\"Filtering tilt images from {len(t_to_p)} to {len(ind_orig_tilt)}\")\n", " N_orig_particles = len(p_to_t)\n", " first_tilt_ind = first_tilt_ind[ind_orig]\n", "else:\n", " ind_orig_tilt = list(t_to_p)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load poses\n", "if config['dataset_args']['do_pose_sgd']:\n", " pose_pkl = f'{WORKDIR}/pose.{EPOCH}.pkl'\n", " with open(pose_pkl,'rb') as f:\n", " rot, trans = pickle.load(f)\n", "else:\n", " pose_pkl = config['dataset_args']['poses']\n", " rot, trans = utils.load_pkl(pose_pkl)\n", " \n", "# Convert rotation matrices to euler angles\n", "euler = RR.from_matrix(rot).as_euler('zyz', degrees=True)\n", "\n", "# Filter poses to one representative tilt for each particle\n", "rot0 = rot[first_tilt_ind]\n", "trans0 = trans[first_tilt_ind]\n", "euler0 = euler[first_tilt_ind]" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load input particles -- only load one tilt image per particle (\"ind0\")\n", "particles = source.ImageSource.from_file(config['dataset_args']['particles'],\n", " lazy=True,\n", " datadir=config['dataset_args']['datadir'],\n", " indices=first_tilt_ind)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load CTF \n", "ctf_params = utils.load_pkl(config['dataset_args']['ctf'])\n", "\n", "# Filter CTF to one representative tilt for each particle\n", "ctf_params = ctf_params[first_tilt_ind]\n", "\n", "# Print parameters\n", "ctf.print_ctf_params(ctf_params[0])" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Learning curve" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "loss = analysis.parse_loss(f'{WORKDIR}/run.log')\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()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### PCA" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "pc, pca = analysis.run_pca(z)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "g = sns.jointplot(x=pc[:,0], y=pc[:,1], alpha=.1, s=1)\n", "g.set_axis_labels('PC1', 'PC2')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "try:\n", " g = sns.jointplot(x=pc[:,0], y=pc[:,1], kind='hex')\n", "except ZeroDivisionError:\n", " print(\"Data too small to produce hexbins!\")\n", "g.set_axis_labels('PC1', 'PC2')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "plt.bar(np.arange(z.shape[1])+1,pca.explained_variance_ratio_)\n", "plt.xticks(np.arange(z.shape[1])+1)\n", "plt.xlabel('PC')\n", "plt.ylabel('explained variance')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### View pose distribution" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# rotations\n", "analysis.plot_euler(euler[:,0],euler[:,1], euler[:,2])" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### View UMAP" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "g = sns.jointplot(x=umap[:,0], y=umap[:,1], alpha=.1, s=1)\n", "g.set_axis_labels('UMAP1', 'UMAP2')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "try:\n", " g = sns.jointplot(x=umap[:,0], y=umap[:,1], kind='hex')\n", "except ZeroDivisionError:\n", " print(\"Data too small to produce hexbins!\")\n", "g.set_axis_labels('UMAP1', 'UMAP2')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### View K-means clusters" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "K = len(set(kmeans_labels))\n", "c = pca.transform(kmeans_centers) # transform to view with PCs\n", "analysis.plot_by_cluster(pc[:,0], pc[:,1], K, \n", " kmeans_labels, \n", " centers=c,\n", " annotate=True)\n", "plt.xlabel('PC1')\n", "plt.ylabel('PC2')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "fig, ax = analysis.plot_by_cluster_subplot(pc[:,0], pc[:,1], K, \n", " kmeans_labels)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "analysis.plot_by_cluster(umap[:,0], umap[:,1], K, \n", " kmeans_labels, \n", " centers_ind=centers_ind,\n", " annotate=True)\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "fig, ax = analysis.plot_by_cluster_subplot(umap[:,0], umap[:,1], K, \n", " kmeans_labels)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Interactive visualization\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. " ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Load into pandas dataframe" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load data into a pandas dataframe\n", "df = analysis.load_dataframe(z=z, \n", " pc=pc, \n", " euler=euler0, \n", " trans=trans0, \n", " labels=kmeans_labels, \n", " umap=umap,\n", " df1=ctf_params[:,2],\n", " df2=ctf_params[:,3],\n", " dfang=ctf_params[:,4],\n", " phase=ctf_params[:,8])\n", "df.head()" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "pwd" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Annotated points correspond to kmeans cluster centers\n", "widget, fig = analysis.ipy_plot_interactive_annotate(df,centers_ind)\n", "VBox((widget,fig))" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Interactive selection\n", "\n", "The next two cells contain helper code to select particles using an interactive lasso tool. \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", "2. Then once you've finalized your selection, use the next cell to save the particle indices for downstream analysis/viz.\n", "\n", "(Double click to clear selection)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "widget, fig, ind_table = analysis.ipy_plot_interactive(df)\n", "VBox((widget,fig,ind_table))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "ind_selected = ind_table.data[0].cells.values[0] # save table values\n", "ind_selected = np.array(ind_selected)\n", "ind_selected_not = np.array(sorted(set(np.arange(len(df))) - set(ind_selected)))\n", "\n", "print('Selected indices:')\n", "print(ind_selected)\n", "print('Number of selected points:')\n", "print(len(ind_selected))\n", "print('Number of unselected points:')\n", "print(len(ind_selected_not))" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Visualize selected subset" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# View PCA\n", "plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1)\n", "plt.scatter(pc[ind_selected,0], pc[ind_selected,1], alpha=.1, s=1)\n", "plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\n", "plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# View umap\n", "plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\n", "plt.scatter(umap[ind_selected,0], umap[ind_selected,1], alpha=.1, s=1)\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Subset of dataframe\n", "df_sub = df.loc[ind_selected]\n", "df_sub_not = df.loc[ind_selected_not]" ] }, { "cell_type": "code", "execution_count": null, "metadata": { "scrolled": true }, "outputs": [], "source": [ "# View pose distribution\n", "if df_sub.shape[0] >= 10:\n", " analysis.plot_euler(df_sub.theta, df_sub.phi, df_sub.psi)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "widget, fig, ind_table = analysis.ipy_plot_interactive(df_sub)\n", "VBox((widget,fig,ind_table))" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Save the index selection\n", "\n", "The indices for the selected particles may be saved for use in downstream processing in cryoDRGN or with other tools.\n", "Within cryoDRGN, selections are saved a numpy array in `.pkl` file format. Then, the selected indices can be\n", "provided to cryoDRGN with the `--ind` argument to train a new model on a subset of the images. \n", "\n", "Tools are provided in the `utils` subdirectory of the cryoDRGN repo to help convert the index selection to\n", "`.star` file format.\n", "\n", "**NOTE:** If there are multiple rounds of index filtering performed on the same particle stack (i.e. your results\n", "come from a training run that already uses an --ind subselection), the index selection must be converted into the\n", "correct indices into the original dataset." ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "indices_file = os.path.join(\n", " WORKDIR, f\"analyze.{EPOCH}\", \"tmp_ind_selected.pkl\") # RENAME ME\n", "\n", "### IMPORTANT: convert index selection to original particles indices if current results\n", "# have already been filtered\n", "\n", "if ind_orig is not None:\n", " ind_selected_orig = analysis.convert_original_indices(\n", " ind_selected, N_orig_particles, ind_orig)\n", " utils.save_pkl(ind_selected_orig, indices_file)\n", "else:\n", " utils.save_pkl(ind_selected, indices_file)\n", "\n", "print(f\"Saved chosen indices to {os.path.abspath(indices_file)}\")" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# View particles\n", "\n", "View images at selected points in latent space" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "particle_ind = ind_selected # or set to custom selection" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# choose 25 particles to view at random\n", "if len(particle_ind) > 25:\n", " ind_subset25 = np.random.choice(particle_ind, 25, replace=False)\n", "else: \n", " ind_subset25 = particle_ind\n", "print(ind_subset25)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "p = [particles[int(ii)][0] for ii in ind_subset25]\n", "analysis.plot_projections(p)\n", "widget, fig = analysis.ipy_plot_interactive_annotate(df, ind_subset25, opacity=.1)\n", "VBox((widget,fig))" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Generate volumes\n", "\n", "Generate volumes at selected points in latent space" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "vol_ind = [] # ADD INDICES HERE\n", "print(vol_ind)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "widget, fig = analysis.ipy_plot_interactive_annotate(df, vol_ind, opacity=.1)\n", "VBox((widget,fig))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "def get_outdir():\n", " '''Helper function to get a clean directory to save volumes'''\n", " for i in range(100000):\n", " outdir = f'reconstruct_{i:06d}'\n", " if os.path.exists(outdir): continue\n", " else: break\n", " return outdir\n", "\n", "def generate_volumes(zvalues, outdir, **kwargs):\n", " '''Helper function to call cryodrgn eval_vol and generate new volumes'''\n", " if not os.path.exists(outdir):\n", " os.mkdir(outdir)\n", " np.savetxt(f'{outdir}/zfile.txt', zvalues)\n", " analysis.gen_volumes(f'{WORKDIR}/weights.{EPOCH}.pkl',\n", " f'{WORKDIR}/config.yaml',\n", " f'{outdir}/zfile.txt',\n", " f'{outdir}', **kwargs)\n", " return FileLinks(f'{outdir}/')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Get a unique output directory, or define your own\n", "outdir = get_outdir()\n", "print(os.path.abspath(outdir))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Modify any defaults for volume generation -- see `cryodrgn eval_vol -h` for details \n", "Apix = 1 # Set to volume pixel size\n", "flip = False # Hand flip?\n", "invert = False # Invert contrast?\n", "downsample = None # Set to smaller box size if desired\n", "\n", "generate_volumes(\n", " z[vol_ind], outdir, Apix=Apix, flip=flip, downsample=downsample, invert=invert)" ] } ], "metadata": { "kernelspec": { "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.9.13" } }, "nbformat": 4, "nbformat_minor": 2 } ================================================ FILE: cryodrgn/templates/cryoDRGN_analyze_landscape_template.ipynb ================================================ { "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# CryoDRGN landscape analysis\n", "\n", "This jupyter notebook contains additional functions to visualize the results of `cryodrgn analyze_landscape` and `cryodrgn analyze_landscape_full`." ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "import numpy as np\n", "import os\n", "\n", "from cryodrgn.mrcfile import parse_mrc\n", "from cryodrgn import utils\n", "import matplotlib.pyplot as plt\n", "import seaborn as sns\n", "import plotly.offline as py\n", "py.init_notebook_mode()\n", "\n", "import pandas as pd\n", "from sklearn.decomposition import PCA\n", "from collections import Counter\n", "\n", "import matplotlib.ticker as ticker\n", "import matplotlib.patches as mpatches\n", "import matplotlib.gridspec as gridspec" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Set parameters" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "EPOCH = None # change me if necessary!\n", "WORKDIR = None # Directory with cryoDRGN outputs\n", "\n", "K = None # Number of sketched volumes\n", "M = None # Number of clusters\n", "linkage = None # Linkage method used for clustering" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# landscape analysis directory\n", "landscape_dir = f'{WORKDIR}/landscape.{EPOCH}'\n", "\n", "# subdirectories with clustering analysis and volume mapping\n", "clustering_dir = os.path.join(landscape_dir, f\"sketch_clustering_{linkage}_{M}\")\n", "landscape_full_dir = os.path.join(landscape_dir, \"landscape_full\")" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Load data" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "z = utils.load_pkl(f'{WORKDIR}/z.{EPOCH}.pkl')\n", "z_pc = PCA(z.shape[1]).fit_transform(z)\n", "umap = utils.load_pkl(f'{landscape_dir}/umap.pkl')\n", "centers_ind = np.loadtxt(f'{landscape_dir}/kmeans{K}/centers_ind.txt').astype(int)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "mask = parse_mrc(f'{landscape_dir}/mask.mrc')\n", "mask = mask[0].astype(bool)\n", "print(f'{mask.sum()} out of {np.prod(mask.shape)} voxels included in mask')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "vol_pc = utils.load_pkl(f'{landscape_dir}/vol_pca_{K}.pkl')\n", "vol_pca = utils.load_pkl(f'{landscape_dir}/vol_pca_obj.pkl')\n", "vol_pc_all = utils.load_pkl(f'{landscape_full_dir}/vol_pca_all.pkl')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "kmeans_labels = utils.load_pkl(f'{landscape_dir}/kmeans{K}/labels.pkl')\n", "state_labels = utils.load_pkl(f'{clustering_dir}/state_labels.pkl') - 1" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Optionally reanalyze volume data\n", "\n", "\n" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load volumes\n", "'''\n", "volm, _ = parse_mrc(f'kmeans{K}/vol_mean.mrc')\n", "vols = np.array([parse_mrc(f'kmeans{K}/vol_{i:03d}.mrc')[0][mask] for i in range(K)])\n", "vols.shape\n", "vols[vols<0]=0\n", "'''" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Rerun volume PCA\n", "'''\n", "pca = PCA(50)\n", "pca.fit(vols)\n", "vol_pc = pca.transform(vols)\n", "'''" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Save out volume PCs\n", "'''\n", "mkdir volume_pcs\n", "'''" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "'''\n", "!for i in {1..5}; do mkdir volume_pcs/pc$i; done\n", "'''" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Save first 5 volume PCs\n", "'''\n", "for i in range(5):\n", " min_, max_ = pc[:,i].min(), pc[:,i].max()\n", " print(min_, max_)\n", " for j, a in enumerate(np.linspace(min_,max_,10,endpoint=True)):\n", " v = volm.copy()\n", " v[mask] += pca.components_[i]*a\n", " write_mrc(f'volume_pcs/pc{i+1}/{j}.mrc', v)\n", "'''" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Rerun clustering\n", "'''\n", "cluster = AgglomerativeClustering(n_clusters=10, affinity='euclidean', linkage='average')\n", "labels = cluster.fit_predict(vols)\n", "'''" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Plotting" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "save_pdf = False" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Scree plot for volume PCA" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "explained_variance_ratio = vol_pca.explained_variance_ratio_\n", "cumulative_variance = np.cumsum(explained_variance_ratio)\n", "\n", "# percent\n", "explained_variance_ratio_percent = explained_variance_ratio * 100\n", "cumulative_variance_percent = cumulative_variance * 100\n", "\n", "# plot EV\n", "plt.figure(figsize=(10, 6))\n", "plt.plot(range(1, len(explained_variance_ratio) + 1), explained_variance_ratio_percent, marker='o', linestyle='--')\n", "plt.xlabel('Principal Component')\n", "plt.ylabel('Explained Variance Ratio (%)')\n", "plt.title('Scree Plot for Volume PCA')\n", "\n", "# x-axis ticks\n", "plt.xticks(range(1, len(explained_variance_ratio) + 1))\n", "\n", "# Plot cumulative EV\n", "ax2 = plt.gca().twinx()\n", "ax2.plot(range(1, len(cumulative_variance_percent) + 1), cumulative_variance_percent, marker='o', color='gray', linestyle='-')\n", "ax2.set_ylabel('Cumulative Explained Variance (%)')\n", "\n", "if save_pdf:\n", " plt.savefig('volpca_scree.pdf')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Plot landscape" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "i, j = 0,1\n", "sns.jointplot(x=vol_pc[:,i], y=vol_pc[:,j])\n", "if save_pdf:\n", " plt.savefig('volpca_sketch.pdf')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "i, j = 0,1\n", "g = sns.jointplot(x=vol_pc_all[:,i], y=vol_pc_all[:,j], kind='hex', height=8)\n", "plt.subplots_adjust(left=0.2, right=0.8, top=0.8, bottom=0.2) # shrink fig so cbar is visible\n", "# make new ax object for the cbar\n", "cbar_ax = g.fig.add_axes([.85, .25, .03, .4]) # x, y, width, height\n", "plt.colorbar(cax=cbar_ax)\n", "if save_pdf:\n", " plt.savefig('volpca_landscape.pdf')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Plot landscape -- energy scale\n", "i, j = 0,1\n", "g = sns.jointplot(x=vol_pc_all[:,i], y=vol_pc_all[:,j], kind='hex', height=8,\n", " cmap='jet_r', bins='log', mincnt=1)\n", "\n", "plt.subplots_adjust(left=0.2, right=0.8, top=0.8, bottom=0.2) # shrink fig so cbar is visible\n", "# make new ax object for the cbar\n", "cbar_ax = g.fig.add_axes([.85, .25, .03, .4]) # x, y, width, height\n", "plt.colorbar(cax=cbar_ax)\n", "if save_pdf:\n", " plt.savefig('volpca_landscape_energy.pdf')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Grid plot landscape -- energy scale\n", "\n", "# Set up the triangular grid layout\n", "n_pcs = 5 # CHANGE ME IF NEEDED\n", "fig = plt.figure(figsize=(15, 15))\n", "gs = gridspec.GridSpec(n_pcs-1, n_pcs-1, wspace=0, hspace=0)\n", "\n", "# Define the color map and color bar axis\n", "cmap = 'jet_r'\n", "norm = plt.Normalize(vmin=0, vmax=5)\n", "cbar_ax = fig.add_axes([0.92, 0.25, 0.02, 0.5]) # Adjust position as needed\n", "\n", "# Loop over each subplot location in the triangular grid\n", "for i in range(1, n_pcs):\n", " for j in range(i): \n", " \n", " ax = fig.add_subplot(gs[i-1, j])\n", "\n", " # Plot hexbin with color map and bins as log scale\n", " hb = ax.hexbin(vol_pc_all[:, j], vol_pc_all[:, i], gridsize=50, cmap=cmap, bins='log', mincnt=1)\n", " \n", " # Only set labels for leftmost and bottom plots\n", " if j == 0:\n", " ax.set_ylabel(f'Volume PC{i+1} (EV: {vol_pca.explained_variance_ratio_[i]:.0%})',\n", " fontsize=14, fontweight='bold')\n", "\n", " if i == n_pcs-1:\n", " ax.set_xlabel(f'Volume PC{j+1} (EV: {vol_pca.explained_variance_ratio_[j]:.0%})',\n", " fontsize=14, fontweight='bold')\n", " \n", " # Exact values are not needed\n", " ax.set_yticks([])\n", " ax.set_xticks([])\n", "\n", "plt.colorbar(hb, cax=cbar_ax, label='Log Density')\n", "\n", "if save_pdf:\n", " plt.savefig(f'volpca_grid{n_pcs}_landscape_energy.pdf')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Plot clusters" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "i, j = 0,1\n", "plot_data = pd.DataFrame(\n", " {\n", " f\"PC1{i+1}\": vol_pc[:,i],\n", " f\"PC2{j+1}\": vol_pc[:,j],\n", " \"State\": state_labels + 1,\n", " }\n", ")\n", "g = sns.jointplot(\n", " data=plot_data,\n", " x=f\"PC1{i+1}\",\n", " y=f\"PC2{j+1}\",\n", " hue=\"State\",\n", " palette={i+1:f'C{i}' for i in sorted(np.unique(state_labels))}\n", ")\n", "if save_pdf:\n", " plt.savefig('volpca_clusters.pdf')\n" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "i, j = 0,1\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", "g.ax_joint.scatter(x=vol_pc[:,i], y=vol_pc[:,j], c=state_labels, cmap='tab10', s=25, edgecolor='white', linewidths=.25)\n", "if save_pdf:\n", " plt.savefig('volpca_clusters_all.pdf')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Set up the triangular grid layout\n", "n_pcs = 5 # CHANGE ME if needed\n", "fig = plt.figure(figsize=(15, 15))\n", "gs = gridspec.GridSpec(n_pcs-1, n_pcs-1, wspace=0, hspace=0)\n", "\n", "# Define the color map for cluster labels\n", "cmap = 'tab20'\n", "\n", "# Loop over each subplot location in the triangular grid\n", "for i in range(1, n_pcs):\n", " for j in range(i): \n", " ax = fig.add_subplot(gs[i-1, j])\n", "\n", " # Plot background scatter with light gray points\n", " ax.scatter(vol_pc_all[:, j], vol_pc_all[:, i], color='lightgrey', s=1, alpha=0.1, rasterized=True)\n", " \n", " # Overlay labeled scatter points with color coding\n", " sc = ax.scatter(vol_pc[:, j], vol_pc[:, i], c=state_labels, cmap=cmap, s=25, edgecolor='white', linewidths=0.25)\n", "\n", " # Only set labels for leftmost and bottom plots\n", " if j == 0:\n", " ax.set_ylabel(f'Volume PC{i+1} (EV: {vol_pca.explained_variance_ratio_[i]:.0%})',\n", " fontsize=14, fontweight='bold')\n", " if i == n_pcs-1:\n", " ax.set_xlabel(f'Volume PC{j+1} (EV: {vol_pca.explained_variance_ratio_[j]:.0%})',\n", " fontsize=14, fontweight='bold')\n", "\n", " # Remove ticks for cleaner look\n", " ax.xaxis.set_major_locator(ticker.NullLocator())\n", " ax.yaxis.set_major_locator(ticker.NullLocator())\n", "\n", "# Create a legend outside the grid\n", "unique_labels = np.unique(state_labels)\n", "colors = [sc.cmap(sc.norm(label)) for label in unique_labels]\n", "patches = [\n", " mpatches.Patch(\n", " color=colors[k],\n", " label=f'State {unique_labels[k] + 1}') for k in range(len(unique_labels)\n", " )\n", "]\n", "fig.legend(handles=patches, fontsize=20, loc='upper right', bbox_to_anchor=(0.9, 0.9))\n", "\n", "if save_pdf:\n", " plt.savefig(f'volpca_grid{n_pcs}_clusters_all.pdf')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Plot latent space" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "i, j = 0,1\n", "cmap = 'tab10' # change if M != 10\n", "g = sns.jointplot(x=z_pc[:,i], y=z_pc[:,j], kind='scatter', color='lightgrey', s=1, alpha=.2, rasterized=True)\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", "plt.xlabel(f'PCA PC{i+1}')\n", "plt.ylabel(f'PCA PC{j+1}')\n", "if save_pdf:\n", " plt.savefig('zpca_clusters.pdf')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "i, j = 0,1\n", "cmap = 'tab10' # change if M != 10\n", "g = sns.jointplot(x=umap[:,i], y=umap[:,j], kind='scatter', color='lightgrey', s=1, alpha=.2, rasterized=True)\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", "plt.xlabel(f'UMAP PC{i+1}')\n", "plt.ylabel(f'UMAP PC{j+1}')\n", "if save_pdf:\n", " plt.savefig('umap_clusters.pdf')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Cluster counts" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "state_counts = Counter(state_labels)\n", "kmeans_counts = Counter(kmeans_labels)\n", "M = len(state_counts)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "particle_counts = [np.sum([kmeans_counts[ii] for ii in np.where(state_labels == i)[0]]) for i in range(M)]" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "plt.subplots(figsize=(6,5))\n", "x = np.arange(M) + 1\n", "y = [state_counts[i] for i in range(M)]\n", "g = sns.barplot(x=x,y=y)\n", "\n", "for i in range(len(state_counts)):\n", " g.text(i, y[i]*1.02, y[i], ha='center')\n", "plt.xlabel('State')\n", "plt.ylabel('Volume count')\n", "plt.tight_layout()\n", "\n", "if save_pdf:\n", " plt.savefig('volume_counts.pdf')\n" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "plt.subplots(figsize=(6,5))\n", "x = np.arange(M) + 1\n", "y = particle_counts\n", "g = sns.barplot(x=x,y=y)\n", "\n", "for i in range(len(state_counts)):\n", " g.text(i, y[i]*1.02, y[i], ha='center')\n", "plt.xlabel('State')\n", "plt.ylabel('Particle count')\n", "plt.tight_layout()\n", "\n", "if save_pdf:\n", " plt.savefig('particle_counts.pdf')\n" ] }, { "cell_type": "markdown", "metadata": {}, "source": [] } ], "metadata": { "kernelspec": { "display_name": "cdrgn-3.5.4_3.11", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.11.14" } }, "nbformat": 4, "nbformat_minor": 4 } ================================================ FILE: cryodrgn/templates/cryoDRGN_figures_template.ipynb ================================================ { "cells": [ { "cell_type": "markdown", "id": "12d6bdad", "metadata": {}, "source": [ "# CryoDRGN visualization and figures\n", "\n", "This jupyter notebook provides a template for regenerating and customizing cryoDRGN visualizations and figures" ] }, { "cell_type": "code", "execution_count": null, "id": "b98dcf23", "metadata": {}, "outputs": [], "source": [ "from cryodrgn import analysis\n", "from cryodrgn import utils\n", "\n", "import numpy as np\n", "import matplotlib.pyplot as plt\n", "import seaborn as sns" ] }, { "cell_type": "markdown", "id": "47ec8987", "metadata": {}, "source": [ "### Load results" ] }, { "cell_type": "code", "execution_count": null, "id": "829f0e1d", "metadata": {}, "outputs": [], "source": [ "# Specify the workdir and the epoch number (1-based index) to analyze\n", "WORKDIR = '..' \n", "EPOCH = None # change me if necessary!" ] }, { "cell_type": "code", "execution_count": null, "id": "551cc751", "metadata": {}, "outputs": [], "source": [ "# Load z\n", "z = utils.load_pkl(f'{WORKDIR}/z.{EPOCH}.pkl')\n", "umap = utils.load_pkl(f'{WORKDIR}/analyze.{EPOCH}/umap.pkl')" ] }, { "cell_type": "markdown", "id": "83324d44-767e-47e2-a3c7-cab9b430fab5", "metadata": {}, "source": [ "# Plot learning curve" ] }, { "cell_type": "code", "execution_count": null, "id": "b6ba1e22-696c-4c46-a2de-48c386ef8526", "metadata": {}, "outputs": [], "source": [ "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\"{WORKDIR}/analyze.{EPOCH}/learning_curve_epoch{EPOCH}.png\")" ] }, { "cell_type": "markdown", "id": "9cce7848", "metadata": {}, "source": [ "# Plot PCA\n", "\n", "Visualize the latent space by principal component analysis (PCA)." ] }, { "cell_type": "code", "execution_count": null, "id": "81518fa1", "metadata": {}, "outputs": [], "source": [ "pc, pca = analysis.run_pca(z)" ] }, { "cell_type": "code", "execution_count": null, "id": "a441bce1", "metadata": {}, "outputs": [], "source": [ "# Style 1 -- Scatter\n", "\n", "plt.figure(figsize=(4,4))\n", "plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1,rasterized=True)\n", "plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\n", "plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\n", "#plt.savefig('pca_style1.pdf')" ] }, { "cell_type": "code", "execution_count": null, "id": "7fe803e6", "metadata": {}, "outputs": [], "source": [ "# Style 2 -- Scatter with marginals\n", "\n", "g = sns.jointplot(x=pc[:,0], y=pc[:,1], alpha=.1, s=1,rasterized=True, height=4)\n", "g.ax_joint.set_xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\n", "g.ax_joint.set_ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\n", "#plt.savefig('pca_style2.pdf')" ] }, { "cell_type": "code", "execution_count": null, "id": "d27280eb", "metadata": {}, "outputs": [], "source": [ "# Style 3 -- Hexbin/heatmap\n", "\n", "try:\n", " g = sns.jointplot(x=pc[:,0], y=pc[:,1], height=4, kind='hex')\n", "except ZeroDivisionError:\n", " print(\"Data too small to produce hexbins!\")\n", "plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\n", "plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\n", "#plt.savefig('pca_style3.pdf')" ] }, { "cell_type": "markdown", "id": "cea11ef1", "metadata": {}, "source": [ "# Plot UMAP\n", "\n", "Visualize the latent space by Uniform Manifold Approximation and Projection (UMAP). " ] }, { "cell_type": "code", "execution_count": null, "id": "feb9a1d1", "metadata": {}, "outputs": [], "source": [ "# Style 1 -- Scatter\n", "\n", "plt.figure(figsize=(4,4))\n", "plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1,rasterized=True)\n", "plt.xticks([])\n", "plt.yticks([])\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')\n", "#plt.savefig('umap_style1.pdf')" ] }, { "cell_type": "code", "execution_count": null, "id": "8e5dd8a8", "metadata": {}, "outputs": [], "source": [ "# Style 2 -- Scatter with marginal distributions\n", "\n", "g = sns.jointplot(x=umap[:,0], y=umap[:,1], alpha=.1, s=1,rasterized=True, height=4)\n", "g.ax_joint.set_xlabel('UMAP1')\n", "g.ax_joint.set_ylabel('UMAP2')\n", "#plt.savefig('umap_style2.pdf')" ] }, { "cell_type": "code", "execution_count": null, "id": "dc4def2a", "metadata": {}, "outputs": [], "source": [ "# Style 3 -- Hexbin / heatmap\n", "\n", "try:\n", " g = sns.jointplot(x=umap[:,0], y=umap[:,1], kind='hex',height=4)\n", "except ZeroDivisionError:\n", " print(\"Data too small to produce hexbins!\")\n", "g.ax_joint.set_xlabel('UMAP1')\n", "g.ax_joint.set_ylabel('UMAP2')\n", "#plt.savefig('umap_style3.pdf')" ] }, { "cell_type": "markdown", "id": "7cd98f8e", "metadata": {}, "source": [ "# Plot kmeans samples" ] }, { "cell_type": "code", "execution_count": null, "id": "e992fca8", "metadata": {}, "outputs": [], "source": [ "# Load points\n", "KMEANS = None\n", "kmeans_ind = np.loadtxt(\n", " f'{WORKDIR}/analyze.{EPOCH}/kmeans{KMEANS}/centers_ind.txt', dtype=int\n", ")\n" ] }, { "cell_type": "code", "execution_count": null, "id": "4f176e1f", "metadata": {}, "outputs": [], "source": [ "# Default chimerax color map\n", "colors = analysis._get_chimerax_colors(KMEANS)" ] }, { "cell_type": "code", "execution_count": null, "id": "7f171d81", "metadata": {}, "outputs": [], "source": [ "# Plot kmeans on PCA\n", "\n", "f, ax = plt.subplots(figsize=(4,4))\n", "plt.scatter(pc[:,0], pc[:,1], alpha=.05, s=1,rasterized=True)\n", "plt.scatter(pc[kmeans_ind,0], pc[kmeans_ind,1], c=colors,edgecolor='black')\n", "labels = np.arange(len(kmeans_ind))\n", "centers = pc[kmeans_ind]\n", "for i in labels:\n", " ax.annotate(str(i + 1), centers[i, 0:2] + np.array([0.1, 0.1]))\n", "plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\n", "plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\n", "#plt.savefig('pca_w_kmeans.pdf')" ] }, { "cell_type": "code", "execution_count": null, "id": "d4071fd5", "metadata": {}, "outputs": [], "source": [ "# Plot kmeans on UMAP\n", "\n", "f, ax = plt.subplots(figsize=(4,4))\n", "plt.scatter(umap[:,0], umap[:,1], alpha=.05, s=1,rasterized=True)\n", "plt.scatter(umap[kmeans_ind,0], umap[kmeans_ind,1], c=colors,edgecolor='black')\n", "labels = np.arange(len(kmeans_ind))\n", "centers = umap[kmeans_ind]\n", "for i in labels:\n", " ax.annotate(str(i + 1), centers[i, 0:2] + np.array([0.1, 0.1]))\n", "plt.xticks([])\n", "plt.yticks([])\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')\n", "#plt.savefig('umap_w_kmeans.pdf')" ] }, { "cell_type": "markdown", "id": "5a3d7052", "metadata": {}, "source": [ "### Plot PC traversals\n", "\n", "Visualize the PC axes traversals. By default, plot the first two PCs." ] }, { "cell_type": "code", "execution_count": null, "id": "c0576ccf", "metadata": {}, "outputs": [], "source": [ "plt.figure(figsize=(4,4))\n", "plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1,rasterized=True)\n", "\n", "# 10 points, from 5th to 95th percentile of PC1 values\n", "t = np.linspace(np.percentile(pc[:,0],5),np.percentile(pc[:,0],95), 10, endpoint=True)\n", "plt.scatter(t,np.zeros(10),c='cornflowerblue',edgecolor='white')\n", "\n", "plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\n", "plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))" ] }, { "cell_type": "code", "execution_count": null, "id": "de260d19", "metadata": {}, "outputs": [], "source": [ "plt.figure(figsize=(4,4))\n", "plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1,rasterized=True)\n", "\n", "# 10 points, from 5th to 95th percentile of PC2 values\n", "t = np.linspace(np.percentile(pc[:,1],5),np.percentile(pc[:,1],95),10,endpoint=True)\n", "plt.scatter(np.zeros(10),t,c='cornflowerblue',edgecolor='white')\n", "\n", "plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\n", "plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))" ] }, { "cell_type": "code", "execution_count": null, "id": "aefaacef", "metadata": {}, "outputs": [], "source": [ "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[:,0],5),np.percentile(pc[:,0],95),10,endpoint=True)\n", "g.ax_joint.scatter(x=t,y=np.zeros(10),c='cornflowerblue',edgecolor='white')\n", "\n", "g.ax_joint.set_xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\n", "g.ax_joint.set_ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\n", "#plt.savefig('pca_pc1_traversal.pdf')" ] }, { "cell_type": "code", "execution_count": null, "id": "3785ef98", "metadata": {}, "outputs": [], "source": [ "g = sns.jointplot(x=pc[:,0], y=pc[:,1], alpha=.1, s=1,rasterized=True, height=4)\n", "t = np.linspace(np.percentile(pc[:,1],5),np.percentile(pc[:,1],95),10,endpoint=True)\n", "g.ax_joint.scatter(x=np.zeros(10),y=t,c='cornflowerblue',edgecolor='white')\n", "g.ax_joint.set_xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\n", "g.ax_joint.set_ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\n", "#plt.savefig('pca_pc2_traversal.pdf')" ] }, { "cell_type": "markdown", "id": "2e40a6ef", "metadata": {}, "source": [ "### Plot UMAP \n", "\n", "Plot the PC axes traversal paths in the UMAP visualization of the latent space." ] }, { "cell_type": "code", "execution_count": null, "id": "2a62cc0e", "metadata": {}, "outputs": [], "source": [ "z_pc1 = np.loadtxt('pc1/z_values.txt')" ] }, { "cell_type": "code", "execution_count": null, "id": "5298124f", "metadata": {}, "outputs": [], "source": [ "z_pc1_on_data, pc1_ind = analysis.get_nearest_point(z, z_pc1)\n", "((z_pc1_on_data - z_pc1)**2).sum(axis=1)**.5" ] }, { "cell_type": "code", "execution_count": null, "id": "1ae119ad", "metadata": {}, "outputs": [], "source": [ "plt.figure(figsize=(4,4))\n", "plt.scatter(umap[:,0], umap[:,1], alpha=.05, s=1,rasterized=True)\n", "plt.scatter(umap[pc1_ind,0], umap[pc1_ind,1], c='cornflowerblue',edgecolor='black')\n", "\n", "plt.xticks([])\n", "plt.yticks([])\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')\n", "#plt.savefig('umap_pc1_traversal.pdf')" ] }, { "cell_type": "code", "execution_count": null, "id": "08d1a2a3", "metadata": {}, "outputs": [], "source": [ "plt.figure(figsize=(4,4))\n", "plt.scatter(umap[:,0], umap[:,1], alpha=.05, s=1,rasterized=True)\n", "plt.plot(umap[pc1_ind,0], umap[pc1_ind,1], '--',c='k')\n", "plt.scatter(umap[pc1_ind,0], umap[pc1_ind,1], c='cornflowerblue',edgecolor='black')\n", "\n", "plt.xticks([])\n", "plt.yticks([])\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')\n", "#plt.savefig('umap_pc1_traversal_v2.pdf')" ] }, { "cell_type": "code", "execution_count": null, "id": "d0571e10", "metadata": {}, "outputs": [], "source": [ "z_pc2 = np.loadtxt('pc2/z_values.txt')" ] }, { "cell_type": "code", "execution_count": null, "id": "0eb0c9a0", "metadata": {}, "outputs": [], "source": [ "z_pc2_on_data, pc2_ind = analysis.get_nearest_point(z, z_pc2)\n", "((z_pc2_on_data - z_pc2)**2).sum(axis=1)**.5" ] }, { "cell_type": "code", "execution_count": null, "id": "b355769f", "metadata": {}, "outputs": [], "source": [ "plt.figure(figsize=(4,4))\n", "plt.scatter(umap[:,0], umap[:,1], alpha=.05, s=1,rasterized=True)\n", "plt.scatter(umap[pc2_ind,0], umap[pc2_ind,1], c='cornflowerblue',edgecolor='black')\n", "\n", "plt.xticks([])\n", "plt.yticks([])\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')\n", "#plt.savefig('umap_pc2_traversal.pdf')" ] }, { "cell_type": "code", "execution_count": null, "id": "32a455e8", "metadata": {}, "outputs": [], "source": [ "plt.figure(figsize=(4,4))\n", "plt.scatter(umap[:,0], umap[:,1], alpha=.05, s=1,rasterized=True)\n", "plt.plot(umap[pc2_ind,0], umap[pc2_ind,1], '--',c='k')\n", "plt.scatter(umap[pc2_ind,0], umap[pc2_ind,1], c='cornflowerblue',edgecolor='black')\n", "\n", "plt.xticks([])\n", "plt.yticks([])\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')\n", "#plt.savefig('umap_pc2_traversal_v2.pdf')" ] } ], "metadata": { "kernelspec": { "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.10.6" } }, "nbformat": 4, "nbformat_minor": 5 } ================================================ FILE: cryodrgn/templates/cryoDRGN_filtering_template.ipynb ================================================ { "cells": [ { "cell_type": "markdown", "metadata": { "scrolled": false }, "source": [ "# CryoDRGN interactive filtering\n", "\n", "This jupyter notebook provides multiple methods for filtering particles based on the latent space, including:\n", "* clustering of the latent space (k-means or Gaussian mixture model)\n", "* outlier detection (Z-score)\n", "* interactive selection with a lasso tool\n", "* selection by UMAP or PC values\n", "\n", "For each method, the selected particles are tracked in the variable, `ind_selected`.\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", "For more information, see the tutorial on [Notion page]." ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "import pandas as pd\n", "import numpy as np\n", "import pickle\n", "import subprocess\n", "import os, sys\n", "\n", "from cryodrgn import analysis\n", "from cryodrgn import utils\n", "from cryodrgn import dataset\n", "from cryodrgn import ctf\n", "import cryodrgn.config\n", " \n", "import matplotlib.pyplot as plt\n", "import seaborn as sns\n", "import plotly.graph_objs as go\n", "import plotly.offline as py\n", "from ipywidgets import interact, interactive, HBox, VBox\n", "from scipy.spatial.transform import Rotation as RR\n", "py.init_notebook_mode()\n", "from IPython.display import FileLink, FileLinks" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Enable interactive widgets\n", "!jupyter nbextension enable --py widgetsnbextension" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Load results" ] }, { "cell_type": "code", "execution_count": null, "metadata": { "scrolled": false }, "outputs": [], "source": [ "# Specify the workdir and the epoch number (1-based index) to analyze\n", "WORKDIR = '..' \n", "EPOCH = None # change me if necessary!" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "print(os.path.abspath(WORKDIR))" ] }, { "cell_type": "code", "execution_count": null, "metadata": { "scrolled": false }, "outputs": [], "source": [ "# Load z\n", "with open(f'{WORKDIR}/z.{EPOCH}.pkl','rb') as f:\n", " z = pickle.load(f)\n" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load UMAP\n", "umap = utils.load_pkl(f'{WORKDIR}/analyze.{EPOCH}/umap.pkl')\n", "# or run UMAP\n", "# umap = analysis.run_umap(z)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load kmeans\n", "KMEANS = None\n", "kmeans_labels = utils.load_pkl(f'{WORKDIR}/analyze.{EPOCH}/kmeans{KMEANS}/labels.pkl')\n", "kmeans_centers = np.loadtxt(f'{WORKDIR}/analyze.{EPOCH}/kmeans{KMEANS}/centers.txt')\n", "# Or re-run kmeans with the desired number of classes\n", "#kmeans_labels, kmeans_centers = analysis.cluster_kmeans(z, 20)\n", "\n", "# Get index for on-data cluster center\n", "kmeans_centers, centers_ind = analysis.get_nearest_point(z, kmeans_centers)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Define helper functions" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "def invert_selection(ind_selected):\n", " return np.array(sorted(set(np.arange(len(z))) - set(ind_selected)))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "def combine_selection(ind_sel1, ind_sel2, kind='union'):\n", " assert kind in ('union','intersection')\n", " return analysis.combine_ind(len(z), ind_sel1, ind_sel2, kind)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "def select_clusters(labels, cluster_ids):\n", " return analysis.get_ind_for_cluster(labels, cluster_ids)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "def save_selection(path, index):\n", " if ind_orig is not None:\n", " print('Converting to original .mrcs indices')\n", " print(f\"{index} -- {N_orig} -- {ind_orig}\")\n", " index = analysis.convert_original_indices(index, N_orig, ind_orig)\n", " utils.save_pkl(index, path)\n", " print(f'Wrote {os.path.abspath(path)}')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Load dataset" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load configuration file\n", "config = cryodrgn.config.load(f'{WORKDIR}/config.yaml')\n", "print(config)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load poses\n", "if \"poses\" not in config['dataset_args'] or config['dataset_args']['do_pose_sgd']:\n", " pose_pkl = f'{WORKDIR}/pose.{EPOCH}.pkl'\n", " with open(pose_pkl,'rb') as f:\n", " rot, trans = pickle.load(f)\n", "else:\n", " pose_pkl = config['dataset_args']['poses']\n", " rot, trans = utils.load_pkl(pose_pkl)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Convert rotation matrices to euler angles\n", "euler = RR.from_matrix(rot).as_euler('zyz', degrees=True)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load index filter\n", "ind_orig = config['dataset_args']['ind']\n", "if ind_orig is not None:\n", " ind_orig = utils.load_pkl(ind_orig)\n", " if len(rot) > len(ind_orig):\n", " print(f'Filtering poses from {len(rot)} to {len(ind_orig)}')\n", " rot = rot[ind_orig]\n", " trans = trans[ind_orig]\n", " euler = euler[ind_orig]" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# load input particles; we can look at the \n", "particles = dataset.ImageDataset(\n", " config['dataset_args']['particles'], lazy=True, ind=ind_orig,\n", " datadir=config['dataset_args']['datadir']\n", ")\n", "N_orig = particles.src.orig_n\n", "\n", "# particles object can be filtered manually as well\n", "# (e.g. to retrieve individual particles)\n", "\n", "# if ind_orig is not None:\n", "# print(f'Filtering particles from {len(particles)} to {len(ind_orig)}')\n", "# particles = [particles[int(i)][0, ...] for i in ind_orig]" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load CTF\n", "if \"ctf\" in config['dataset_args'] and config['dataset_args']['ctf'] is not None:\n", " ctf_params = utils.load_pkl(config['dataset_args']['ctf'])\n", " if ind_orig is not None:\n", " print(f'Filtering ctf parameters from {len(ctf_params)} to {len(ind_orig)}')\n", " ctf_params = ctf_params[ind_orig]\n", " ctf.print_ctf_params(ctf_params[0])\n", "else:\n", " ctf_params = None\n" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### View pose distribution" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# rotations\n", "analysis.plot_euler(euler[:,0],euler[:,1], euler[:,2])" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# translations\n", "sns.jointplot(x=trans[:,0],\n", " y=trans[:,1],\n", " kind='hex').set_axis_labels('tx (fraction)','ty (fraction)')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Learning curve" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "loss = analysis.parse_loss(f'{WORKDIR}/run.log')\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()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### PCA" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "pc, pca = analysis.run_pca(z)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "g = sns.jointplot(x=pc[:,0], y=pc[:,1], alpha=.1, s=1)\n", "g.set_axis_labels('PC1', 'PC2')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "g = sns.jointplot(x=pc[:,0], y=pc[:,1], kind='hex')\n", "g.set_axis_labels('PC1', 'PC2')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "plt.bar(np.arange(z.shape[1])+1,pca.explained_variance_ratio_)\n", "plt.xticks(np.arange(z.shape[1])+1)\n", "plt.xlabel('PC')\n", "plt.ylabel('explained variance')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### UMAP" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "g = sns.jointplot(x=umap[:,0], y=umap[:,1], alpha=.1, s=1)\n", "g.set_axis_labels('UMAP1', 'UMAP2')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "g = sns.jointplot(x=umap[:,0], y=umap[:,1], kind='hex')\n", "g.set_axis_labels('UMAP1', 'UMAP2')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Filter by clustering\n", "\n", "Select particles based on k-means cluster labels or GMM cluster labels" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### View K-means clusters" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Optionally, re-run kmeans with the desired number of classes\n", "#K = 20\n", "#kmeans_labels, kmeans_centers = analysis.cluster_kmeans(z, K)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "K = len(set(kmeans_labels))\n", "c = pca.transform(kmeans_centers) # transform to view with PCs\n", "analysis.plot_by_cluster(pc[:,0], pc[:,1], K, \n", " kmeans_labels, \n", " centers=c,\n", " annotate=True)\n", "plt.xlabel('PC1')\n", "plt.ylabel('PC2')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "fig, ax = analysis.plot_by_cluster_subplot(pc[:,0], pc[:,1], K, \n", " kmeans_labels)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "analysis.plot_by_cluster(umap[:,0], umap[:,1], K, \n", " kmeans_labels, \n", " centers_ind=centers_ind,\n", " annotate=True)\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "fig, ax = analysis.plot_by_cluster_subplot(umap[:,0], umap[:,1], K, \n", " kmeans_labels)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "**Select particles based on k-means clustering**" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "cluster_ids = [1,3] # set clusters to select, 1 and 3 in this example\n", "ind_selected = select_clusters(kmeans_labels, cluster_ids)\n", "ind_selected_not = invert_selection(ind_selected)\n", "print('Selected indices:')\n", "print(ind_selected)\n", "print('Number of selected points:')\n", "print(len(ind_selected))\n", "print('Number of unselected points:')\n", "print(len(ind_selected_not))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# View PCA\n", "plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1)\n", "plt.scatter(pc[ind_selected,0], pc[ind_selected,1], alpha=.1, s=1)\n", "plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\n", "plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# View umap\n", "plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\n", "plt.scatter(umap[ind_selected,0], umap[ind_selected,1], alpha=.1, s=1)\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### GMM-clustering" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "G = 3 # or change to desired cluster number\n", "random_state = np.random.randint(100000) # sample random integer\n", "print(f'Random state: {random_state}')\n", "gmm_labels, gmm_centers = analysis.cluster_gmm(z, G, random_state=random_state)\n", "gmm_centers, gmm_centers_ind = analysis.get_nearest_point(z, gmm_centers)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "analysis.plot_by_cluster(pc[:,0], pc[:,1], G, \n", " gmm_labels, \n", " centers_ind=gmm_centers_ind,\n", " annotate=True)\n", "plt.xlabel('PC1')\n", "plt.ylabel('PC2')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "fig, ax = analysis.plot_by_cluster_subplot(pc[:,0], pc[:,1], G, gmm_labels)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "analysis.plot_by_cluster(umap[:,0], umap[:,1], G, \n", " gmm_labels, \n", " centers_ind=gmm_centers_ind,\n", " annotate=True)\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "fig, ax = analysis.plot_by_cluster_subplot(umap[:,0], umap[:,1], G, gmm_labels)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "**Select particles based on GMM-means clustering**" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "cluster_ids = [0,2] # set clusters to select, 0 and 2 in this example\n", "ind_selected = select_clusters(gmm_labels, cluster_ids)\n", "ind_selected_not = invert_selection(ind_selected)\n", "print('Selected indices:')\n", "print(ind_selected)\n", "print('Number of selected points:')\n", "print(len(ind_selected))\n", "print('Number of unselected points:')\n", "print(len(ind_selected_not))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# View PCA\n", "plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1)\n", "plt.scatter(pc[ind_selected,0], pc[ind_selected,1], alpha=.1, s=1)\n", "plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\n", "plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# View umap\n", "plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\n", "plt.scatter(umap[ind_selected,0], umap[ind_selected,1], alpha=.1, s=1)\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Filter outlier particles" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Compute magnitude of latent encodings\n", "znorm = np.sum(z**2,axis=1)**.5" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Distribution of ||z||\n", "sns.distplot(znorm, kde=False)\n", "plt.xlabel('||z||')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# By default, identify particles with ||z|| 2 std deviations above mean\n", "zscore = 2\n", "thresh = znorm.mean()+zscore*znorm.std()\n", "print(f'Mean: {znorm.mean()}, Std: {znorm.std()}, Selected threshold: {thresh}')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "ind_outliers = np.where(znorm >= thresh)[0]\n", "ind_outliers_not = invert_selection(ind_outliers)\n", "\n", "print('Selected indices:')\n", "print(ind_outliers)\n", "print('Number of selected points:')\n", "print(len(ind_outliers))\n", "print('Number of unselected points:')\n", "print(len(ind_outliers_not))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "g = sns.distplot(znorm, kde=False)\n", "plt.axvline(x=thresh)\n", "plt.xlabel('||z||')\n", "plt.title('Magnitude of particle latent encodings')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# View PCA\n", "plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1)\n", "plt.scatter(pc[ind_outliers,0], pc[ind_outliers,1], alpha=.1, s=1)\n", "plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\n", "plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))\n", "plt.title(f'Particles with ||z|| > {thresh}')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# View UMAP\n", "plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\n", "plt.scatter(umap[ind_outliers,0], umap[ind_outliers,1], alpha=.1, s=1)\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')\n", "plt.title(f'Particles with ||z|| > {thresh}')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Assign variables for viz/saving cells at the end of the notebook\n", "ind_selected = ind_outliers\n", "ind_selected_not = ind_outliers_not" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Interactive visualization\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. " ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load data into a pandas dataframe\n", "df = analysis.load_dataframe(z=z, \n", " pc=pc, \n", " euler=euler, \n", " trans=trans, \n", " labels=kmeans_labels, \n", " umap=umap,\n", " df1=ctf_params[:,2] if ctf_params is not None else None,\n", " df2=ctf_params[:,3] if ctf_params is not None else None,\n", " dfang=ctf_params[:,4] if ctf_params is not None else None,\n", " phase=ctf_params[:,8] if ctf_params is not None else None,\n", " znorm=znorm)\n", "df.head()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Interactive selection\n", "\n", "The next two cells contain helper code to select particles using an interactive lasso tool. \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", "2. Then once you've finalized your selection, **run the next cell** to save the particle indices for downstream analysis/viz.\n", "\n", "(Double click to clear selection)\n", "\n", "You can also use our interactive command line tool `cryodrgn filter $WORKDIR` for selecting particles." ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "widget, fig, ind_table = analysis.ipy_plot_interactive(df)\n", "VBox((widget,fig,ind_table))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "ind_selected = ind_table.data[0].cells.values[0] # save table values\n", "ind_selected = np.array(ind_selected)\n", "ind_selected_not = invert_selection(ind_selected)\n", "\n", "print('Selected indices:')\n", "print(ind_selected)\n", "print('Number of selected points:')\n", "print(len(ind_selected))\n", "print('Number of unselected points:')\n", "print(len(ind_selected_not))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# View PCA\n", "plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1)\n", "plt.scatter(pc[ind_selected,0], pc[ind_selected,1], alpha=.1, s=1)\n", "plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\n", "plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# View umap\n", "plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\n", "plt.scatter(umap[ind_selected,0], umap[ind_selected,1], alpha=.1, s=1)\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# UMAP/PC selection" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load data into a pandas dataframe\n", "df = analysis.load_dataframe(z=z, \n", " pc=pc, \n", " euler=euler, \n", " trans=trans, \n", " labels=kmeans_labels, \n", " umap=umap,\n", " df1=ctf_params[:,2] if ctf_params is not None else None,\n", " df2=ctf_params[:,3] if ctf_params is not None else None,\n", " dfang=ctf_params[:,4] if ctf_params is not None else None,\n", " phase=ctf_params[:,8] if ctf_params is not None else None)\n", "df.head()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Selection by UMAP/PC values\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" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# 1 selection\n", "ind_selected1 = df.index[(df['UMAP1'] >= -5) & (df['UMAP1'] <= 5) & (df['UMAP2'] >= -5) & (df['UMAP2'] <= 5)]\n", "ind_selected1 = np.array(ind_selected1)\n", "ind_selected = ind_selected1\n", "# 2 selections\n", "#ind_selected2 = df.index[(df['UMAP1'] >= -5) & (df['UMAP1'] <= 5) & (df['UMAP2'] >= -5) & (df['UMAP2'] <= 5)]\n", "#ind_selected2 = np.array(ind_selected2)\n", "#ind_selected = np.append(ind_selected1, ind_selected2)\n", "#ind_selected = np.unique(ind_selected)\n", "# 3 selections\n", "#ind_selected3 = df.index[(df['UMAP1'] >= -5) & (df['UMAP1'] <= 5) & (df['UMAP2'] >= -5) & (df['UMAP2'] <= 5)]\n", "#ind_selected3 = np.array(ind_selected3)\n", "#ind_selected = np.append(ind_selected, ind_selected3)\n", "#ind_selected = np.unique(ind_selected)\n", "\n", "ind_selected_not = invert_selection(ind_selected)\n", "\n", "print('Selected indices:')\n", "print(ind_selected)\n", "print('Number of selected points:')\n", "print(len(ind_selected))\n", "print('Number of unselected points:')\n", "print(len(ind_selected_not))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# View PCA\n", "plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1)\n", "plt.scatter(pc[ind_selected,0], pc[ind_selected,1], alpha=.1, s=1)\n", "plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\n", "plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# View umap\n", "plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\n", "plt.scatter(umap[ind_selected,0], umap[ind_selected,1], alpha=.1, s=1)\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# View particles\n", "\n", "View images from selected particles" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# or set to custom selection\n", "particle_ind = list(ind_selected) or np.random.choice(range(len(particles)),\n", " 9, replace=False)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Choose 9 particles to view at random\n", "if len(particle_ind) > 9:\n", " ind_subset9 = np.random.choice(particle_ind, 9, replace=False)\n", "else: \n", " ind_subset9 = particle_ind\n", "\n", "print(ind_subset9)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "p = [particles[int(ii)][\"y\"][0, ...] for ii in ind_subset9]\n", "_ = analysis.plot_projections(p, ind_subset9)\n", "\n", "plt.figure()\n", "plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\n", "plt.scatter(umap[ind_subset9,0], umap[ind_subset9,1], color='k')\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Save selection\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", "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)." ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Set selection as either the kept or bad particles (for file naming purposes)\n", "ind_keep = ind_selected # or ind_selected_not\n", "ind_bad = ind_selected_not # or ind_selected" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# View PCA\n", "plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1)\n", "plt.scatter(pc[ind_keep,0], pc[ind_keep,1], alpha=.1, s=1)\n", "plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\n", "plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# View UMAP\n", "plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\n", "plt.scatter(umap[ind_keep,0], umap[ind_keep,1], alpha=.1, s=1)\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "print('Kept particle indices:')\n", "print(ind_keep)\n", "print('Number of kept particles:')\n", "print(len(ind_keep))\n", "print('Number of bad particles:')\n", "print(len(ind_bad))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "if len(ind_keep):\n", " # Path to save index .pkl for selected particles\n", " SAVE_PATH = f'{WORKDIR}/ind_keep.{len(ind_keep)}_particles.pkl'\n", " save_selection(SAVE_PATH, ind_keep)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "if len(ind_bad):\n", " # Path to save index .pkl for non-selected particles\n", " SAVE_PATH = f'{WORKDIR}/ind_bad.{len(ind_bad)}_particles.pkl'\n", " save_selection(SAVE_PATH, ind_bad)" ] } ], "metadata": { "kernelspec": { "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.9.13" } }, "nbformat": 4, "nbformat_minor": 2 } ================================================ FILE: cryodrgn/templates/cryoDRGN_viz_template.ipynb ================================================ { "cells": [ { "cell_type": "markdown", "metadata": { "scrolled": false }, "source": [ "# CryoDRGN visualization and analysis\n", "\n", "This jupyter notebook provides a template for analyzing cryoDRGN results, including:\n", "* latent space visualization with PCA/UMAP\n", "* clustering\n", "* interactive visualization of the latent space, imaging, and pose parameters\n", "* interactive selection of particle images from the latent space\n", "* interactive generation of volumes from the latent space\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", "This notebook assumes that the latent variable dimension is > 1 (e.g. multidimensional plotting)." ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "import numpy as np\n", "import pickle\n", "import os\n", "\n", "from cryodrgn import analysis\n", "from cryodrgn import utils\n", "from cryodrgn import dataset\n", "from cryodrgn import ctf\n", "from cryodrgn import config\n", " \n", "import matplotlib.pyplot as plt\n", "import plotly.offline as py\n", "from ipywidgets import VBox\n", "from scipy.spatial.transform import Rotation as RR\n", "py.init_notebook_mode()\n", "from IPython.display import FileLinks" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Enable interactive widgets\n", "!jupyter nbextension enable --py widgetsnbextension" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Load results" ] }, { "cell_type": "code", "execution_count": null, "metadata": { "scrolled": false }, "outputs": [], "source": [ "# Specify the workdir and the epoch number (1-based index) to analyze\n", "WORKDIR = '..' \n", "EPOCH = None # change me if necessary!\n", "print(os.path.abspath(WORKDIR))" ] }, { "cell_type": "code", "execution_count": null, "metadata": { "scrolled": false }, "outputs": [], "source": [ "# Load UMAP\n", "umap = utils.load_pkl(f'{WORKDIR}/analyze.{EPOCH}/umap.pkl')\n", "# or run UMAP\n", "# umap = analysis.run_umap(z)\n", "\n", "# Load z\n", "with open(f'{WORKDIR}/z.{EPOCH}.pkl','rb') as f:\n", " z = pickle.load(f)\n", "\n", "# Load kmeans\n", "KMEANS = None\n", "kmeans_labels = utils.load_pkl(f'{WORKDIR}/analyze.{EPOCH}/kmeans{KMEANS}/labels.pkl')\n", "kmeans_centers = np.loadtxt(f'{WORKDIR}/analyze.{EPOCH}/kmeans{KMEANS}/centers.txt')\n", "# Or re-run kmeans with the desired number of classes\n", "#kmeans_labels, kmeans_centers = analysis.cluster_kmeans(z, 20)\n", "\n", "# Get index for on-data cluster center\n", "kmeans_centers, centers_ind = analysis.get_nearest_point(z, kmeans_centers)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Load dataset" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load configuration file\n", "config = config.load(f'{WORKDIR}/config.yaml')\n", "print(config)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load poses\n", "if \"poses\" not in config[\"dataset_args\"] or config['dataset_args']['do_pose_sgd']:\n", " pose_pkl = f'{WORKDIR}/pose.{EPOCH}.pkl'\n", " with open(pose_pkl,'rb') as f:\n", " rot, trans = pickle.load(f)\n", "else:\n", " pose_pkl = config['dataset_args']['poses']\n", " rot, trans = utils.load_pkl(pose_pkl)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Convert rotation matrices to euler angles\n", "euler = RR.from_matrix(rot).as_euler('zyz', degrees=True)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load index filter\n", "ind_orig = config['dataset_args']['ind']\n", "if ind_orig is not None:\n", " ind_orig = utils.load_pkl(ind_orig)\n", " if len(rot) > len(ind_orig):\n", " print(f'Filtering poses from {len(rot)} to {len(ind_orig)}')\n", " rot = rot[ind_orig]\n", " trans = trans[ind_orig]\n", " euler = euler[ind_orig]" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# load input particles, first time just to get total number of particles\n", "particles = dataset.ImageDataset(\n", " config['dataset_args']['particles'], lazy=True, ind=ind_orig,\n", " datadir=config['dataset_args']['datadir']\n", ")\n", "N_orig = particles.src.orig_n" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load CTF\n", "if \"ctf\" in config['dataset_args'] and config['dataset_args']['ctf'] is not None:\n", " ctf_params = utils.load_pkl(config['dataset_args']['ctf'])\n", " if ind_orig is not None:\n", " print(f'Filtering ctf parameters from {len(ctf_params)} to {len(ind_orig)}')\n", " ctf_params = ctf_params[ind_orig]\n", " ctf.print_ctf_params(ctf_params[0])\n", "else:\n", " ctf_params = None\n" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### PCA" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "pc, pca = analysis.run_pca(z)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Interactive visualization\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. " ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Load into pandas dataframe" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Load data into a pandas dataframe\n", "df = analysis.load_dataframe(z=z, \n", " pc=pc, \n", " euler=euler, \n", " trans=trans, \n", " labels=kmeans_labels, \n", " umap=umap,\n", " df1=ctf_params[:,2] if ctf_params is not None else None,\n", " df2=ctf_params[:,3] if ctf_params is not None else None,\n", " dfang=ctf_params[:,4] if ctf_params is not None else None,\n", " phase=ctf_params[:,8] if ctf_params is not None else None)\n", "df.head()" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Annotated points correspond to kmeans cluster centers\n", "widget, fig = analysis.ipy_plot_interactive_annotate(df,centers_ind)\n", "VBox((widget,fig))" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Interactive selection\n", "\n", "The next two cells contain helper code to select particles using an interactive lasso tool. \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", "2. Then once you've finalized your selection, use the next cell to save the particle indices for downstream analysis/viz.\n", "\n", "(Double click to clear selection)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "widget, fig, ind_table = analysis.ipy_plot_interactive(df)\n", "VBox((widget,fig,ind_table))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "ind_selected = ind_table.data[0].cells.values[0] # save table values\n", "ind_selected = np.array(ind_selected)\n", "ind_selected_not = np.array(sorted(set(np.arange(len(df))) - set(ind_selected)))\n", "\n", "print('Selected indices:')\n", "print(ind_selected)\n", "print('Number of selected points:')\n", "print(len(ind_selected))\n", "print('Number of unselected points:')\n", "print(len(ind_selected_not))" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Visualize selected subset" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# View PCA\n", "plt.scatter(pc[:,0], pc[:,1], alpha=.1, s=1)\n", "plt.scatter(pc[ind_selected,0], pc[ind_selected,1], alpha=.1, s=1)\n", "plt.xlabel('PC1 ({:.2f})'.format(pca.explained_variance_ratio_[0]))\n", "plt.ylabel('PC2 ({:.2f})'.format(pca.explained_variance_ratio_[1]))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# View umap\n", "plt.scatter(umap[:,0], umap[:,1], alpha=.1, s=1)\n", "plt.scatter(umap[ind_selected,0], umap[ind_selected,1], alpha=.1, s=1)\n", "plt.xlabel('UMAP1')\n", "plt.ylabel('UMAP2')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Subset of dataframe\n", "df_sub = df.loc[ind_selected]\n", "df_sub_not = df.loc[ind_selected_not]" ] }, { "cell_type": "code", "execution_count": null, "metadata": { "scrolled": true }, "outputs": [], "source": [ "# View pose distribution\n", "analysis.plot_euler(df_sub.theta, df_sub.phi, df_sub.psi)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "widget, fig, ind_table = analysis.ipy_plot_interactive(df_sub)\n", "VBox((widget,fig,ind_table))" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# View particles\n", "\n", "View images at selected points in latent space" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# or set to custom selection\n", "particle_ind = list(ind_selected) or np.random.choice(range(len(particles)),\n", " 9, replace=False)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# choose 9 particles to view at random\n", "if len(particle_ind) > 9:\n", " ind_subset9 = np.random.choice(particle_ind, 9, replace=False)\n", "else: \n", " ind_subset9 = particle_ind\n", "print(ind_subset9)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "p = [particles[int(ii)][\"y\"][0, ...] for ii in ind_subset9]\n", "analysis.plot_projections(p, ind_subset9)\n", "widget, fig = analysis.ipy_plot_interactive_annotate(df, ind_subset9, opacity=.1)\n", "VBox((widget,fig))" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Generate volumes\n", "\n", "Generate volumes at selected points in latent space" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "vol_ind = [] # ADD INDICES HERE\n", "print(vol_ind)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "widget, fig = analysis.ipy_plot_interactive_annotate(df, vol_ind, opacity=.1)\n", "VBox((widget,fig))" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "def get_outdir():\n", " '''Helper function to get a clean directory to save volumes'''\n", " for i in range(100000):\n", " outdir = f'reconstruct_{i:06d}'\n", " if os.path.exists(outdir): continue\n", " else: break\n", " return outdir\n", "\n", "def generate_volumes(zvalues, outdir, **kwargs):\n", " '''Helper function to call cryodrgn eval_vol and generate new volumes'''\n", " if not os.path.exists(outdir):\n", " os.mkdir(outdir)\n", " np.savetxt(f'{outdir}/zfile.txt', zvalues)\n", " analysis.gen_volumes(f'{WORKDIR}/weights.{EPOCH}.pkl',\n", " f'{WORKDIR}/config.yaml',\n", " f'{outdir}/zfile.txt',\n", " f'{outdir}', **kwargs)\n", " return FileLinks(f'{outdir}/')" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# Get a unique output directory, or define your own\n", "outdir = get_outdir()\n", "print(os.path.abspath(outdir))" ] }, { "cell_type": "code", "execution_count": null, "metadata": { "collapsed": true }, "outputs": [], "source": [ "# Modify any defaults for volume generation -- see `cryodrgn eval_vol -h` for details \n", "Apix = 1 # Set to volume pixel size\n", "flip = False # Hand flip?\n", "invert = False # Invert contrast?\n", "downsample = None # Set to smaller box size if desired\n", "cuda = None # specify cuda device\n", "\n", "generate_volumes(z[vol_ind], outdir, Apix=Apix, flip=flip,\n", " downsample=downsample, invert=invert)\n" ] } ], "metadata": { "kernelspec": { "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.8.12" } }, "nbformat": 4, "nbformat_minor": 2 } ================================================ FILE: cryodrgn/utils.py ================================================ """Utility functions shared between various cryoDRGN operations and commands.""" from collections.abc import Hashable import functools import os import subprocess import pickle import yaml import logging import re from typing import Tuple, Union import numpy as np import torch import igraph as ig from cryodrgn import fft logger = logging.getLogger(__name__) def get_igraph_from_adjacency(adjacency): sources, targets = adjacency.nonzero() weights = (adjacency[sources, targets]).A.ravel() g = ig.Graph(directed=False) g.add_vertices(adjacency.shape[0]) # this adds adjacency.shape[0] vertices g.add_edges(list(zip(sources, targets))) g.es["weight"] = weights return g def meshgrid_2d(lo, hi, n, endpoint=False): """ Torch-compatible implementation of: np.meshgrid( np.linspace(-0.5, 0.5, D, endpoint=endpoint), np.linspace(-0.5, 0.5, D, endpoint=endpoint), ) Torch doesn't support the 'endpoint' argument (always assumed True) and the behavior of torch.meshgrid is different unless the 'indexing' argument is supplied. """ if endpoint: values = torch.linspace(lo, hi, n) else: values = torch.linspace(lo, hi, n + 1)[:-1] return torch.meshgrid(values, values, indexing="xy") class memoized(object): """Decorator. Caches a function's return value each time it is called. If called later with the same arguments, the cached value is returned (not reevaluated). """ def __init__(self, func): self.func = func self.cache = {} def __call__(self, *args): if not isinstance(args, Hashable): # uncacheable. a list, for instance. # better to not cache than blow up. return self.func(*args) if args in self.cache: return self.cache[args] else: value = self.func(*args) self.cache[args] = value return value def __repr__(self): """Return the function's docstring.""" return self.func.__doc__ def __get__(self, obj, objtype): """Support instance methods.""" return functools.partial(self.__call__, obj) def load_pkl(pkl: str): with open(pkl, "rb") as f: x = pickle.load(f) return x def save_pkl(data, out_pkl: str, mode: str = "wb") -> None: if mode == "wb" and os.path.exists(out_pkl): logger.warning(f"Warning: {out_pkl} already exists. Overwriting.") with open(out_pkl, mode) as f: pickle.dump(data, f) # type: ignore def load_yaml(yamlfile: str): with open(yamlfile, "r") as f: return yaml.safe_load(f) def save_yaml(data, out_yamlfile: str, mode: str = "w"): if mode == "w" and os.path.exists(out_yamlfile): logger.warning(f"Warning: {out_yamlfile} already exists. Overwriting.") with open(out_yamlfile, mode) as f: yaml.dump(data, f) def create_basedir(out: str) -> None: """Create the parent directory of a path if necessary.""" os.makedirs(os.path.dirname(out), exist_ok=True) def warn_file_exists(out: str) -> None: """Notify user if an output file or directory already exists.""" if os.path.exists(out): logger.warning(f"Warning: {out} already exists. Overwriting.") def run_command(cmd: str) -> tuple[str, str]: try: cmd_out = subprocess.run( cmd, shell=True, capture_output=True, text=True, check=True ) except subprocess.CalledProcessError as e: raise ValueError(f"Command {cmd} failed:\n{e.stderr}") return cmd_out.stdout, cmd_out.stderr def R_from_eman(a: np.ndarray, b: np.ndarray, y: np.ndarray) -> np.ndarray: a *= np.pi / 180.0 b *= np.pi / 180.0 y *= np.pi / 180.0 ca, sa = np.cos(a), np.sin(a) cb, sb = np.cos(b), np.sin(b) cy, sy = np.cos(y), np.sin(y) Ra = np.array([[ca, -sa, 0], [sa, ca, 0], [0, 0, 1]]) Rb = np.array([[1, 0, 0], [0, cb, -sb], [0, sb, cb]]) Ry = np.array(([cy, -sy, 0], [sy, cy, 0], [0, 0, 1])) R = np.dot(np.dot(Ry, Rb), Ra) # handling EMAN convention mismatch for where the origin of an image is (bottom right vs top right) R[0, 1] *= -1 R[1, 0] *= -1 R[1, 2] *= -1 R[2, 1] *= -1 return R def R_from_relion(euler: np.ndarray) -> np.ndarray: """Produce a rotation matrix from Euler angles returned by RELION.""" a = euler[:, 0] * np.pi / 180.0 b = euler[:, 1] * np.pi / 180.0 y = euler[:, 2] * np.pi / 180.0 nsamp = euler.shape[0] ca, sa = np.cos(a), np.sin(a) cb, sb = np.cos(b), np.sin(b) cy, sy = np.cos(y), np.sin(y) r_amat = np.array( [ [ca, -sa, np.repeat(0, nsamp)], [sa, ca, np.repeat(0, nsamp)], [np.repeat(0, nsamp), np.repeat(0, nsamp), np.repeat(1, nsamp)], ], ) r_bmat = np.array( [ [cb, np.repeat(0, nsamp), -sb], [np.repeat(0, nsamp), np.repeat(1, nsamp), np.repeat(0, nsamp)], [sb, np.repeat(0, nsamp), cb], ] ) r_ymat = np.array( [ [cy, -sy, np.repeat(0, nsamp)], [sy, cy, np.repeat(0, nsamp)], [np.repeat(0, nsamp), np.repeat(0, nsamp), np.repeat(1, nsamp)], ] ) rmat = np.matmul(np.matmul(r_ymat.T, r_bmat.T), r_amat.T) rmat[:, 0, 2] *= -1 rmat[:, 2, 0] *= -1 rmat[:, 1, 2] *= -1 rmat[:, 2, 1] *= -1 return rmat def R_from_relion_scipy(euler_: np.ndarray, degrees: bool = True) -> np.ndarray: """Nx3 array of RELION euler angles to rotation matrix""" from scipy.spatial.transform import Rotation as RR euler = euler_.copy() if euler.shape == (3,): euler = euler.reshape(1, 3) euler[:, 0] += 90 euler[:, 2] -= 90 f = np.ones((3, 3)) f[0, 1] = -1 f[1, 0] = -1 f[1, 2] = -1 f[2, 1] = -1 rot = RR.from_euler("zxz", euler, degrees=degrees).as_matrix() * f return rot def R_to_relion_scipy(rot: np.ndarray, degrees: bool = True) -> np.ndarray: """Nx3x3 rotation matrices to RELION euler angles""" from scipy.spatial.transform import Rotation as RR if rot.shape == (3, 3): rot = rot.reshape(1, 3, 3) assert len(rot.shape) == 3, "Input must have dim Nx3x3" f = np.ones((3, 3)) f[0, 1] = -1 f[1, 0] = -1 f[1, 2] = -1 f[2, 1] = -1 euler = RR.from_matrix(rot * f).as_euler("zxz", degrees=True) euler[:, 0] -= 90 euler[:, 2] += 90 euler += 180 euler %= 360 euler -= 180 if not degrees: euler *= np.pi / 180 return euler def xrot(tilt_deg): """Return rotation matrix associated with rotation over the x-axis""" theta = tilt_deg * np.pi / 180 tilt = np.array( [ [1.0, 0.0, 0.0], [0, np.cos(theta), -np.sin(theta)], [0, np.sin(theta), np.cos(theta)], ] ) return tilt @memoized def _zero_sphere_helper(D: int) -> Tuple[np.ndarray, np.ndarray]: xx = np.linspace(-1, 1, D, endpoint=True if D % 2 == 1 else False) z, y, x = np.meshgrid(xx, xx, xx) coords = np.stack((x, y, z), -1) r = np.sum(coords**2, axis=-1) ** 0.5 retval = np.where(r > 1) return retval def zero_sphere(vol: np.ndarray) -> np.ndarray: """Zero values of @vol outside the sphere""" assert len(set(vol.shape)) == 1, "volume must be a cube" D = vol.shape[0] tmp = _zero_sphere_helper(D) logger.debug("Zeroing {} pixels".format(len(tmp[0]))) vol[tmp] = 0 return vol def assert_pkl_close(pkl_a: str, pkl_b: str, atol: float = 1e-4) -> None: a = pickle.load(open(pkl_a, "rb")) b = pickle.load(open(pkl_b, "rb")) if isinstance(a, tuple): for _a, _b in zip(a, b): assert np.linalg.norm(_a - _b) < atol else: assert np.linalg.norm(a - b) < atol def low_pass_filter(vol, apix, low_pass_res): """Apply a low-pass filter to a volume in Fourier space. Args: vol (torch.Tensor): Input volume (real space) apix (float): Pixel size in Angstroms low_pass_res (float or None): Resolution cutoff in Angstroms. If None, uses 0.5 pixels^-1 cutoff. Returns: torch.Tensor: Filtered volume (real space) """ # vol is a torch.Tensor volf = fft.htn_center(vol) D = vol.shape[0] if low_pass_res is None: r_thres = 0.5 # pixels^-1 else: r_thres = apix / low_pass_res # pixels^-1 # Create frequency grid freqs = torch.fft.fftshift(torch.fft.fftfreq(D, device=vol.device)) fz, fy, fx = torch.meshgrid(freqs, freqs, freqs, indexing="ij") f_r_sq = fx * fx + fy * fy + fz * fz # Apply filter mask = f_r_sq <= r_thres**2 volf *= mask vol = fft.ihtn_center(volf) return vol def crop_real_space(vol, D, deepcopy=False): """Clip a volume to a new box size in real space. Args: vol (torch.Tensor): Input volume (real space) D (int): New box size in pixels Returns: torch.Tensor: Clipped volume (real space) """ oldD = vol.shape[0] assert ( D <= oldD ), f"New box size {D} cannot be larger than the original box size {oldD}" assert D % 2 == 0, "New box size must be even" def get_start_stop(oldD, D): a, b = int(oldD / 2 - D / 2), int(oldD / 2 + D / 2) return a, b a, b = get_start_stop(oldD, D) if deepcopy: new_vol = vol[a:b, a:b, a:b].clone() else: new_vol = vol[a:b, a:b, a:b] return new_vol def get_latest_checkpoint(outdir: str) -> tuple[str, Union[str, None]]: """ Find the latest saved checkpoint and pose files for cryoDRGN training. Arguments --------- outdir: Output directory containing checkpoints Returns ------- Tuple of (weight_file_path, pose_file_path) """ logger.info("Detecting latest checkpoint...") # Find all existing weight files weights = [fl for fl in os.listdir(outdir) if re.match(r"weights\.\d+\.pkl", fl)] if not weights: raise ValueError(f"No weight files found in {outdir}") latest_weights = os.path.join( outdir, sorted(weights, key=lambda x: int(x.split(".")[-2]))[-1] ) logger.info(f"Loading {latest_weights}") load_epoch = os.path.basename(latest_weights).split(".")[-2] pose_file = os.path.join(outdir, f"pose.{load_epoch}.pkl") return latest_weights, pose_file ================================================ FILE: pyproject.toml ================================================ [build-system] requires = ["setuptools>=61.0", "setuptools_scm>=6.2"] build-backend = "setuptools.build_meta" [project] name = "cryodrgn" dynamic = ["version"] authors = [ { name="Ellen Zhong", email="zhonge@princeton.edu" } ] description = "cryoDRGN heterogeneous reconstruction" readme = "README.md" requires-python = ">=3.10" classifiers = [ "Programming Language :: Python :: 3", "License :: OSI Approved :: GNU General Public License v3 (GPLv3)", "Operating System :: POSIX :: Linux", ] dependencies = [ "torch>=2.0.0,<2.10.0", "pandas<3.0.0", "numpy<1.27", "matplotlib", "pyyaml", "scipy>=1.3.1", "scikit-learn", "seaborn", "cufflinks", "jupyterlab", "notebook<7", "umap-learn", "ipywidgets<8", "healpy", "plotly<6", "igraph", "starfile", "flask>=3.0.0", ] [project.optional-dependencies] dev = [ "build", "myst-parser", "pre-commit", "pyright==1.1.300", "pytest>=6", "sphinx", "sphinx-rtd-theme", "twine" ] [project.scripts] cryodrgn = "cryodrgn.command_line:main_commands" cryodrgn_utils = "cryodrgn.command_line:util_commands" [project.urls] "Homepage" = "https://github.com/zhonge/cryodrgn" [tool.setuptools_scm] write_to = "cryodrgn/_version.py" [tool.setuptools] include-package-data = true zip-safe = false [tool.setuptools.package-data] "cryodrgn.dashboard" = ["templates/*.html", "static/*"] [tool.setuptools.packages.find] where = ["."] include = ["cryodrgn*"] [tool.pytest.ini_options] minversion = "6.0" addopts = "-rA" testpaths = [ "tests" ] [tool.pyright] exclude = ["build/**"] ================================================ FILE: sweep.sh ================================================ #!/bin/bash set -e python setup.py develop function run { O=/checkpoint/$USER/cryodrgn if [ -d $O/$N ]; then echo "Directory $O/$N exists; exiting" exit 1 fi mkdir -p $O/$N git log -1 > $O/$N/GITLOG git diff >> $O/$N/GITLOG SETTINGS="-t 72:00:00 -J $N --partition dev \ --output $O/$N/stdout.log --error $O/$N/stderr.log \ --gres=gpu:1 --mem-per-gpu=64G --cpus-per-task 8 \ --open-mode=append --chdir=$O/$N" OMP_NUM_THREADS=1 srun $SETTINGS -- python $@ -o $O/$N & } SCRIPT="$(pwd)/cryodrgn/commands/abinit_homo.py" D128="$(pwd)/datasets/ribo_syn_128/projections.noise.wtrans.mrcs" DREAL="$(pwd)/datasets/ribo_real_128/particles.128.phaseflip.mrcs" DEFAULT="--t-extent 10 -n 5 --lr .0001 -b 8 --domain hartley --layers 3 --dim 256" # N=fixedL_nkp4_bh2 run $SCRIPT $D128 $DEFAULT --nkeptposes 4 --base-healpy 2 # N=fixedL_nkp4_bh2_randinplane run $SCRIPT $D128 $DEFAULT --nkeptposes 4 --base-healpy 2 # N=fixedL_nkp24_bh2 run $SCRIPT $D128 $DEFAULT --nkeptposes 24 --base-healpy 2 # N=fixedL_nkp4_bh2_lmax31 run $SCRIPT $D128 $DEFAULT --nkeptposes 4 --base-healpy 2 --l-end 31 # N=fixedL_bh2_dim512 run $SCRIPT $D128 $DEFAULT --nkeptposes 4 --base-healpy 2 --dim 512 # N=fixedL_nkp4_bh2_n20 run $SCRIPT $D128 $DEFAULT --nkeptposes 4 --base-healpy 2 -n 20 # N=fixedL_nkp8_bh2_lmax48 run $SCRIPT $D128 $DEFAULT --nkeptposes 4 --base-healpy 2 --l-end 48 # N=fixedL_nkp4_bh2_lmax60 run $SCRIPT $D128 $DEFAULT --nkeptposes 4 --base-healpy 2 --l-end 60 # N=fixedL_nkp4_bh2_lmax60_lmin20 run $SCRIPT $D128 $DEFAULT --nkeptposes 4 --base-healpy 2 --l-end 48 --l-start 20 -b 4 # 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=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=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=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=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=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=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=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=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=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=real1_end48_rampP5_psf10 run $SCRIPT $DREAL --t-extent 20 --lr .0001 -b 8 --domain hartley --layers 3 --dim 256 --base-healpy 2 --nkeptposes 4 --niter 7 --l-end 48 -n 100 --ps-freq 10 --l-ramp-epochs 50 SCRIPT="$(pwd)/cryodrgn/commands/abinit_het.py" N=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 N=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 N=het1_zdim10_end48_rampP5_psf10_half_seed3 run $SCRIPT $DREAL --t-extent 20 --lr .0001 -b 8 --domain hartley --players 3 --pdim 256 --base-healpy 2 --nkeptposes 4 --niter 7 --l-end 48 -n 59 --ps-freq 10 --l-ramp-epochs 50 --zdim 10 --half-precision 1 --seed 3 ================================================ FILE: testing/diff_cryodrgn_pkl.py ================================================ import pickle import sys a = sys.argv[1] b = sys.argv[2] with open(a, "rb") as f: a = pickle.load(f) with open(b, "rb") as f: b = pickle.load(f) if type(a) is tuple: diff_r = ((a[0] - b[0]) ** 2).sum() diff_t = ((a[1] - b[1]) ** 2).sum() assert diff_r < 1e-4 assert diff_t < 1e-4 else: diff = ((a - b) ** 2).sum() assert diff < 1e-4 ================================================ FILE: testing/test_abinit.sh ================================================ #!/bin/bash set -e # https://stackoverflow.com/questions/59895 B=$( cd -- "$( dirname -- "${BASH_SOURCE[0]}" )" &> /dev/null && pwd ) python $B/../cryodrgn/commands/abinit_het.py $B/data/hand.mrcs --zdim 8 -o $B/output/test_abinit_het --multigpu --domain hartley python $B/../cryodrgn/commands/analyze.py $B/output/test_abinit_het 0 python $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 python $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 ================================================ FILE: testing/test_entropy.py ================================================ import numpy as np import torch import cryodrgn.lie_tools avg = [] std = torch.tensor([2.3407, 1.0999, 1.2962]) for _ in range(10): w_eps = torch.randn_like(std) * std e = cryodrgn.lie_tools.so3_entropy_old(w_eps, std) avg.append(e) print(e) w_eps = torch.tensor([-0.46, -1.54, -1.96]) e = cryodrgn.lie_tools.so3_entropy_old(w_eps, std) print(e) avg.append(e) # test new multi sample so3_entropy w_eps = torch.tensor([-0.46, -1.54, -1.96]) w_eps2 = torch.tensor([1.0, 1.0, 1.0]) std = torch.tensor([2.3407, 1.0999, 1.2962]) std2 = torch.tensor([1.0, 1.0, 1.0]) e = cryodrgn.lie_tools.so3_entropy_old(w_eps2, std2) print(e) e = cryodrgn.lie_tools.so3_entropy( torch.stack([w_eps, w_eps2]), torch.stack([std, std2]) ) print(e) a = torch.mean(torch.Tensor(avg)) print("average: {}".format(a)) print(np.log(8 * np.pi**2)) ================================================ FILE: testing/test_pose_search_rag12_128.py ================================================ import argparse import os import time import numpy as np import torch from cryodrgn import dataset, lattice, models, pose_search, utils use_cuda = torch.cuda.is_available() device = torch.device("cuda" if use_cuda else "cpu") print("Use cuda {}".format(use_cuda)) # if use_cuda: # torch.set_default_tensor_type(torch.cuda.FloatTensor) # type: ignore def load_model(path, D): print(f"Loading model from {path}") ckpt = torch.load(path, weights_only=False) model = models.get_decoder(3, D, 3, 256, "hartley", "geom_lowf") model.load_state_dict(ckpt["model_state_dict"]) model.eval() if use_cuda: model.cuda() return model def get_poses(path, D): print(f"Loading poses from {path}") pose = utils.load_pkl(path) pose_rot, pose_trans = pose pose_rot = torch.tensor(pose_rot) pose_trans = torch.tensor(pose_trans.astype(np.float32) * (D - 1)) return pose_rot, pose_trans def mse(x, y): B = x.shape[0] errors = (x - y).pow(2).view(B, -1).sum(-1) # print('mse', errors) return errors.mean() def medse(x, y): B = x.shape[0] return (x - y).pow(2).view(B, -1).sum(-1).median() def trans_offset(x, y): return (x - y).view(-1, 2).mean(0).cpu().numpy() def run(args): GPU_BATCH = 4 print(f"Loading particle images from {args.particles}") data = dataset.ImageDataset( args.particles, window=False, keepreal=False, invert_data=True ) LB = "" D = data.D assert D % 2 == 1 lat = lattice.Lattice(D) model = load_model(args.model, D) pose_rot, pose_trans = get_poses(args.poses, D) def do_pose_search( images, base_healpy=2, nkeptposes=8, Lmin=12, Lmax=24, niter=5, **kwargs, ): device = next(model.parameters()).device images = images.to(device) ps = pose_search.PoseSearch( model=model, lattice=lat, Lmin=Lmin, Lmax=Lmax, nkeptposes=nkeptposes, t_extent=10, base_healpy=base_healpy, niter=niter, **kwargs, ) ret = ps.opt_theta_trans(images) return ret def eval_pose_search(B=256, S=0, label="", **kwargs): tic = time.perf_counter() res = [] particles, _, _ = data[S : S + B] for chunk in particles.split(GPU_BATCH): res.append(do_pose_search(chunk, **kwargs)) delta = time.perf_counter() - tic batch_rot = pose_rot[S : S + B] batch_trans = pose_trans[S : S + B] rot_hat, trans_hat, _ = [torch.cat(x) for x in zip(*res)] # print(rot_hat) # print(batch_rot) # print(pose_trans[:10]) # print(trans_hat[:10]) print( f"{label:20s}| " f"Rot MedSE= {medse(rot_hat, batch_rot):.5f} " f"Rot MSE= {mse(rot_hat, batch_rot):.5f} " f"Trans MedSE= {medse(trans_hat, batch_trans):.5f} " f"Trans MSE= {mse(trans_hat, batch_trans):.5f} " f"Trans offset= {trans_offset(trans_hat, batch_trans)} " f"time= {delta:.2f} s" ) print(f"Device: {next(model.parameters()).device}") print("=" * 80) tic = time.perf_counter() eval_pose_search( label=f"{LB}base", ) # eval_pose_search( # label=f"{LB}L= [12, 48]", # Lmin=12, # Lmax=48, # ) # eval_pose_search( # label=f"{LB}L= [12, 48], 7 iters", # Lmin=12, # Lmax=48, # niter=7, # ) # eval_pose_search( # label=f"{LB}L= [12, 48], 7 iters, half", # Lmin=12, # Lmax=48, # niter=7, # half_precision=True, # ) # for t_ngrid in (3, 14): # eval_pose_search( # label=f"{LB}t_ngrid= {t_ngrid}", # t_ngrid=t_ngrid, # ) # for niter in (2, 5, 7): # eval_pose_search( # label=f"{LB}niter= {niter}", # niter=niter, # ) # for nkp in (1, 2, 4, 24): # eval_pose_search( # label=f"{LB}nkp= {nkp:2d}", # nkeptposes=nkp, # ) # eval_pose_search( # label=f"{LB}healpy= 3", # base_healpy=3, # ) print(f"Finished in {time.perf_counter() - tic} s ") if __name__ == "__main__": parser = argparse.ArgumentParser() parser.add_argument( "--particles", default=f"{os.path.dirname(__file__)}/../datasets/rag12_128/particles.128.phaseflip.1k.mrcs", ) parser.add_argument( "--model", default=f"{os.path.dirname(__file__)}/../datasets/rag12_128/good_model/weights.50.pkl", ) parser.add_argument( "--poses", default=f"{os.path.dirname(__file__)}/../datasets/rag12_128/good_model/pose.v2.pkl", ) parser.add_argument("--B", type=int, default=512) args = parser.parse_args() run(args) ================================================ FILE: testing/test_pose_search_real_128.py ================================================ import time import numpy as np import torch from cryodrgn import dataset, lattice, models, pose_search, utils use_cuda = torch.cuda.is_available() device = torch.device("cuda" if use_cuda else "cpu") print("Use cuda {}".format(use_cuda)) # if use_cuda: # torch.set_default_tensor_type(torch.cuda.FloatTensor) # type: ignore basedir = "datasets/ribo_real_128" data = dataset.ImageDataset( f"{basedir}/particles.128.phaseflip.1000.mrcs", lazy=False, window=False, keepreal=True, ) S = 0 D = data.D assert D % 2 == 1 lat = lattice.Lattice(D) pose = utils.load_pkl(f"{basedir}/gt.pose.pkl") pose_rot, pose_trans = pose pose_rot = torch.tensor(pose_rot) pose_trans = torch.tensor(pose_trans.astype(np.float32) * (D - 1)) def load_model(path): ckpt = torch.load(path, weights_only=False) model = models.get_decoder(3, D, 3, 256, "fourier", "geom_lowf") model.load_state_dict(ckpt["model_state_dict"]) model.eval() if use_cuda: model.cuda() return model model = load_model(f"{basedir}/trained_models/weights_gt_poses.pkl") print(f"Device: {next(model.parameters()).device}") def do_pose_search( images, model, base_healpy=2, nkeptposes=8, Lmin=12, Lmax=24, niter=5, **kwargs ): device = next(model.parameters()).device images = images.to(device) ps = pose_search.PoseSearch( model=model, lattice=lat, Lmin=Lmin, Lmax=Lmax, nkeptposes=nkeptposes, t_extent=10, base_healpy=base_healpy, niter=niter, **kwargs, ) return ps.opt_theta_trans(images) def mse(x, y): B = x.shape[0] errors = (x - y).pow(2).view(B, -1).sum(-1) # print('mse', errors) return errors.mean() def medse(x, y): B = x.shape[0] return (x - y).pow(2).view(B, -1).sum(-1).median() def trans_offset(x, y): return (x - y).view(-1, 2).mean(0).cpu().numpy() def eval_pose_search(data, model, B=512, label="", **kwargs): tic = time.perf_counter() res = [] for chunk in torch.from_numpy(data.particles[S : S + B]).split(8): res.append(do_pose_search(chunk, model, **kwargs)) delta = time.perf_counter() - tic batch_rot = pose_rot[S : S + B] batch_trans = pose_trans[S : S + B] rot_hat, trans_hat, _ = [torch.cat(x) for x in zip(*res)] print( f"{label:20s}| " f"Rot MedSE= {medse(rot_hat, batch_rot):.5f} " f"Rot MSE= {mse(rot_hat, batch_rot):.5f} " f"Trans MedSE= {medse(trans_hat, batch_trans):.5f} " f"Trans MSE= {mse(trans_hat, batch_trans):.5f} " f"Trans offset= {trans_offset(trans_hat, batch_trans)} " f"time= {delta:.2f} s" ) print("=" * 80) tic = time.perf_counter() eval_pose_search( data, model, label="base", ) eval_pose_search( data, model, label="L= [12, 48]", Lmin=12, Lmax=48, ) eval_pose_search( data, model, label="L= [12, 48], 7 iters", Lmin=12, Lmax=48, niter=7, ) eval_pose_search( data, model, label="L= [12, 48], 7 iters, half", Lmin=12, Lmax=48, niter=7, half_precision=True, ) for t_ngrid in (3, 14): eval_pose_search( data, model, label=f"t_ngrid= {t_ngrid}", t_ngrid=t_ngrid, ) for niter in (2, 5, 7): eval_pose_search( data, model, label=f"niter= {niter}", niter=niter, ) for nkp in (1, 2, 4, 24): eval_pose_search( data, model, label=f"nkp= {nkp:2d}", nkeptposes=nkp, ) eval_pose_search( data, model, label="healpy= 3", base_healpy=3, ) # for bhp in (1, 2, 3): # for nkp in (1, 4, 12, 24): # eval_pose_search(data, model, # label=f"noisy nkp= {nkp:2d} bhp= {bhp}", # base_healpy=bhp, # nkeptposes=nkp) # print('-' * 80) print(f"Finished in {time.perf_counter() - tic} s ") # import cProfile # pr = cProfile.Profile() # pr.enable() # eval_pose_search(data, model, nkeptposes=24) # pr.disable() # pr.print_stats('cumtime') ================================================ FILE: testing/test_pose_search_syn_64.py ================================================ import time import numpy as np import torch from cryodrgn import dataset, lattice, models, pose_search, utils use_cuda = torch.cuda.is_available() device = torch.device("cuda" if use_cuda else "cpu") print("Use cuda {}".format(use_cuda)) # if use_cuda: # torch.set_default_tensor_type(torch.cuda.FloatTensor) # type: ignore basedir = "datasets/ribo_syn_64" data = dataset.ImageDataset( f"{basedir}/projections.1k.mrcs", lazy=False, window=False, keepreal=True ) data_noisy = dataset.ImageDataset( f"{basedir}/noise_0.1/projections.1k.mrcs", lazy=False, window=False, keepreal=True ) S = 456 D = data.D assert D % 2 == 1 lat = lattice.Lattice(D) pose = utils.load_pkl(f"{basedir}/pose.pkl") pose_rot, pose_trans = pose pose_rot = torch.tensor(pose_rot) pose_trans = torch.tensor(pose_trans.astype(np.float32) * (D - 1)) def load_model(path): ckpt = torch.load(path, weights_only=False) model = models.get_decoder(3, D, 3, 256, "fourier", "geom_lowf") model.load_state_dict(ckpt["model_state_dict"]) model.eval() if use_cuda: model.cuda() return model model = load_model(f"{basedir}/trained_model/weights.pkl") model_noisy = load_model(f"{basedir}/trained_model_noise/weights.pkl") print(f"Device: {next(model.parameters()).device}") def do_pose_search(images, model, nkeptposes=24, Lmin=12, Lmax=24, niter=5, **kwargs): device = next(model.parameters()).device images = images.to(device) ps = pose_search.PoseSearch( model=model, lattice=lat, Lmin=Lmin, Lmax=Lmax, nkeptposes=nkeptposes, t_extent=5, niter=niter, **kwargs, ) return ps.opt_theta_trans(images) def mse(x, y): B = x.shape[0] errors = (x - y).pow(2).view(B, -1).sum(-1) # print('mse', errors) return errors.mean() def medse(x, y): B = x.shape[0] return (x - y).pow(2).view(B, -1).sum(-1).median() def eval_pose_search(data, model, B=512, label="", **kwargs): res = [] for chunk in torch.from_numpy(data.particles[S : S + B]).split(8): res.append(do_pose_search(chunk, model, **kwargs)) rot_hat, trans_hat, _ = [torch.cat(x) for x in zip(*res)] print( f"{label} " f"Rot MedSE= {medse(rot_hat, pose_rot[S:S+B]):.4f} " f"Rot MSE= {mse(rot_hat, pose_rot[S:S+B]):.4f} " f"Trans MedSE= {medse(trans_hat, pose_trans[S:S+B]):.4f} " f"Trans MSE= {mse(trans_hat, pose_trans[S:S+B]):.4f}" ) print("=" * 80) # for nkp in (1, 4, 12): # eval_pose_search(data, model, label=f"nkp= {nkp}", nkeptposes=nkp) # for nkp in (1, 4, 12, 24): # eval_pose_search(data_noisy, model_noisy, # label=f"noisy nkp= {nkp}", # nkeptposes=nkp) tic = time.perf_counter() for bhp in (1, 2, 3): for nkp in (1, 4, 12, 24): eval_pose_search( data_noisy, model_noisy, label=f"noisy nkp= {nkp:2d} bhp= {bhp}", base_healpy=bhp, nkeptposes=nkp, ) print("-" * 80) print(f"Finished in {time.perf_counter() - tic} s ") # import cProfile # pr = cProfile.Profile() # pr.enable() # eval_pose_search(data, model, nkeptposes=24) # pr.disable() # pr.print_stats('cumtime') ================================================ FILE: testing/test_sta.sh ================================================ #!/bin/bash set -e set -x cryodrgn 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 ================================================ FILE: testing/test_translate.py ================================================ import matplotlib.pyplot as plt import torch import torch.nn as nn import cryodrgn.fft import cryodrgn.models import cryodrgn.mrc from cryodrgn.lattice import Lattice from cryodrgn.source import ImageSource imgs = ImageSource.from_file("data/hand.mrcs").images() img = imgs[0] D = img.shape[0] ht = cryodrgn.fft.ht2_center(img) ht = cryodrgn.fft.symmetrize_ht(ht) D += 1 lattice = Lattice(D) model = cryodrgn.models.FTSliceDecoder(D**2, D, 10, 10, nn.ReLU) coords = lattice.coords[..., 0:2] / 2 ht = torch.tensor(ht).view(1, -1) trans = torch.tensor([5.0, 10.0]).view(1, 1, 2) ht_shifted = lattice.translate_ht(ht, trans) ht_np = ht_shifted.view(D, D)[0:-1, 0:-1] img_shifted = cryodrgn.fft.ihtn_center(ht_np) plt.figure() plt.imshow(img) plt.figure() plt.imshow(img_shifted) plt.show() ================================================ FILE: tests/conftest.py ================================================ """Fixtures used across many unit test modules.""" import pytest import os import argparse import shutil from typing import Optional, Union, Generator, Any from dataclasses import dataclass from cryodrgn.commands import analyze, train_vae from cryodrgn.dashboard import app as dash_app from cryodrgn.dashboard.data import DashboardExperiment, load_experiment from cryodrgn.utils import run_command os.environ["NUMEXPR_NUM_THREADS"] = "1" DATA_DIR = os.path.join(os.path.dirname(__file__), "..", "tests", "data") def pytest_configure(): pytest.DATADIR = DATA_DIR def get_testing_datasets(dataset_lbl: str) -> tuple[str, str]: """Retrieve the input files corresponding to a given dataset label.""" if dataset_lbl == "toy": particles = os.path.join(DATA_DIR, "toy_projections.mrcs") poses = os.path.join(DATA_DIR, "toy_angles.pkl") elif dataset_lbl == "hand": particles = os.path.join(DATA_DIR, "hand.mrcs") poses = os.path.join(DATA_DIR, "hand_rot.pkl") else: raise ValueError(f"Unrecognized dataset label `{dataset_lbl}`!") return particles, poses # Data fixtures for cryoDRGN inputs PARTICLES_FILES = { "hand": "hand.mrcs", "hand-5": "hand.5.mrcs", "hand-tilt": "hand_tilt.mrcs", "toy.mrcs": "toy_projections.mrcs", "toy.mrcs-999": "toy_projections_0-999.mrcs", "toy.star": "toy_projections.star", "toydatadir.star": "toy_projections_dir.star", "toy.star-13": "toy_projections_13.star", "toy.txt": "toy_projections.txt", "tilts.star": "sta_testing_bin8.star", "csparc_small": "cryosparc_J2_particles_exported.cs", "csparc_big": "cryosparc_P12_J24_001_particles.cs", } POSES_FILES = { "hand-rot": "hand_rot.pkl", "hand-poses": "hand_rot_trans.pkl", "toy-poses": "toy_rot_trans.pkl", "toy-angles": "toy_angles.pkl", "tilt-poses": "sta_pose.pkl", } CTF_FILES = { "CTF-Test": "test_ctf.pkl", "CTF-Test.100": "test_ctf.100.pkl", "CTF-Tilt": "sta_ctf.pkl", "CTF1": "ctf1.pkl", } IND_FILES = { "first-100": "ind100.pkl", "random-100": "ind100-rand.pkl", "just-4": "ind4.pkl", "just-5": "ind5.pkl", } WEIGHTS_FILES = { "het": "het_weights.pkl", } CONFIG_FILES = { "het": "het_config.yaml", } DATA_FOLDERS = { "default-datadir": ".", "toy": "toy_datadir", } TRANS_FILES = { "toy": "toy_trans.pkl", "toy-zero": "toy_zero.pkl", } # Data fixtures for cryoDRGN outputs (and sometimes inputs) VOLUME_FILES = { "toy": "toy_projections.mrc", "toy-small": "toymodel_small_nocenter.mrc", "hand": "hand-vol.mrc", "spike": "spike-vol.mrc", "empiar": "empiar_10076_7.mrc", } @dataclass class DataFixture: label: str path: Union[None, str] def produce_data_fixture( data_dict: dict[str, str], labels: str ) -> Union[DataFixture, dict[str, DataFixture]]: """Retrieves and parses a request for a fixture defined in a data dictionary.""" if labels is None: files = DataFixture(label="None", path=None) else: lbls = labels if isinstance(labels, dict) else {None: labels} files = dict() for k, lbl in lbls.items(): if lbl in data_dict: files[k] = DataFixture( label=lbl, path=os.path.join(DATA_DIR, data_dict[lbl]) ) else: files[k] = DataFixture(label=lbl, path=os.path.join(DATA_DIR, lbl)) if not isinstance(labels, dict): files = files[None] return files @pytest.fixture(scope="function") def particles(request) -> Union[DataFixture, dict[str, DataFixture]]: return produce_data_fixture(PARTICLES_FILES, request.param) @pytest.fixture(scope="function") def poses(request) -> Union[DataFixture, dict[str, DataFixture]]: return produce_data_fixture(POSES_FILES, request.param) @pytest.fixture(scope="function") def ctf(request) -> Union[DataFixture, dict[str, DataFixture]]: return produce_data_fixture(CTF_FILES, request.param) @pytest.fixture(scope="function") def indices(request) -> Union[DataFixture, dict[str, DataFixture]]: return produce_data_fixture(IND_FILES, request.param) @pytest.fixture(scope="function") def datadir(request) -> Union[DataFixture, dict[str, DataFixture]]: return produce_data_fixture(DATA_FOLDERS, request.param) @pytest.fixture(scope="function") def trans(request) -> Union[DataFixture, dict[str, DataFixture]]: return produce_data_fixture(TRANS_FILES, request.param) @pytest.fixture(scope="function") def volume(request) -> Union[DataFixture, dict[str, DataFixture]]: return produce_data_fixture(VOLUME_FILES, request.param) @pytest.fixture(scope="function") def weights(request) -> Union[DataFixture, dict[str, DataFixture]]: return produce_data_fixture(WEIGHTS_FILES, request.param) @pytest.fixture(scope="function") def configs(request) -> Union[DataFixture, dict[str, DataFixture]]: return produce_data_fixture(CONFIG_FILES, request.param) class TrainDir: """A folder containing trained cryoDRGN reconstruction output for use in tests. Note that the reconstruction model training is done during initialization of an instance of this class, and that the `replace_files` method can be used to clean up after individual tests via the `orig_cache` subfolder. """ def __init__( self, dataset: str, train_cmd: str, epochs: int = 10, seed: Optional[int] = None, out_lbl: Optional[str] = None, ) -> None: self.dataset = dataset self.particles, self.poses = get_testing_datasets(dataset) self.train_cmd = train_cmd self.epochs = epochs self.out_lbl = out_lbl or "_".join([dataset, train_cmd]) self.outdir = os.path.abspath(self.out_lbl) self.orig_cache = os.path.join(self.outdir, "orig_cache") cmd = ( f"cryodrgn {self.train_cmd} {self.particles} -o {self.outdir} " f"--poses {self.poses} -b 8 --no-amp -n={self.epochs} " ) if self.train_cmd == "train_vae": cmd += "--zdim=8 --tdim=16 --tlayers=1 --no-analysis " elif self.train_cmd == "train_nn": cmd += "--dim=16 --layers=2 " if seed: cmd += f" --seed={seed}" out, err = run_command(cmd) assert ") Finished in " in out, err assert self.all_files_present orig_files = self.out_files os.makedirs(self.orig_cache) for orig_file in orig_files: shutil.copy( os.path.join(self.outdir, orig_file), os.path.join(self.orig_cache, orig_file), ) @classmethod def parse_request(cls, req: dict[str, Any]) -> dict[str, Any]: train_args = dict() if "dataset" in req: train_args["dataset"] = req["dataset"] else: train_args["dataset"] = "hand" if "train_cmd" in req: train_args["train_cmd"] = req["train_cmd"] else: train_args["train_cmd"] = "train_nn" if "epochs" in req: train_args["epochs"] = req["epochs"] else: train_args["epochs"] = 10 if "seed" in req: train_args["seed"] = req["seed"] else: train_args["seed"] = None if "out_lbl" not in train_args: train_args["out_lbl"] = "_".join([str(x) for x in train_args.values()]) return train_args @property def out_files(self) -> list[str]: return os.listdir(self.outdir) def epoch_cleaned(self, epoch: Union[int, None]) -> bool: if epoch and not 1 <= epoch <= self.epochs: raise ValueError( f"Cannot check if given epoch {epoch} has been cleaned " f"for output folder `{self.outdir}` which only contains " f"{self.epochs} epochs!" ) cleaned = True out_files = self.out_files if epoch: epoch_lbl = f".{epoch}" else: epoch_lbl = "" if f"weights{epoch_lbl}.pkl" in out_files: cleaned = False if self.train_cmd == "train_nn": if f"reconstruct{epoch_lbl}.mrc" in out_files: cleaned = False elif self.train_cmd == "train_vae": if f"z{epoch_lbl}.pkl" in out_files: cleaned = False return cleaned @property def all_files_present(self) -> bool: return not any( self.epoch_cleaned(epoch) for epoch in list(range(1, self.epochs + 1)) + [None] ) def replace_files(self) -> None: for orig_file in os.listdir(self.orig_cache): shutil.copy( os.path.join(self.orig_cache, orig_file), os.path.join(self.outdir, orig_file), ) def train_load_epoch(self, load_epoch: int, train_epochs: int) -> None: if not 1 <= load_epoch <= self.epochs: raise ValueError( f"Given epoch to load {load_epoch} is not valid for experiment " f"with {self.epochs} epochs!" ) cmd = ( f"cryodrgn {self.train_cmd} {self.particles} -o {self.outdir} " f"--poses {self.poses} --no-amp -n={train_epochs} " f"--load {os.path.join(self.outdir, f'weights.{load_epoch}.pkl')} " ) if self.train_cmd == "train_vae": cmd += "--zdim=8 --tdim=16 --tlayers=1 " elif self.train_cmd == "train_nn": cmd += "--dim=16 --layers=2 " out, err = run_command(cmd) assert ") Finished in " in out, err self.epochs = train_epochs assert self.all_files_present # Note the use of nested fixtures here with a function->session scope hierarchy that # allows for separate setup/teardown routines to be defined for the same `train_dir` # fixture across these scopes. Thus each time we need a directory with trained # experiment results we get one and replace any moved/deleted output files afterwards, # but the experiment is only run as often as necessary for each session, with the output # folder being cleaned up each time. @pytest.fixture(scope="session") def train_dir(request, tmpdir_factory) -> Generator[TrainDir, None, None]: """Run an experiment to generate output; remove this output when finished.""" args = TrainDir.parse_request(request.param) out_lbl = f"train-outs_{request.node.__class__.__name__}" args.update(dict(out_lbl=tmpdir_factory.mktemp(out_lbl))) tdir = TrainDir(**args) yield tdir shutil.rmtree(tdir.outdir) @pytest.fixture(scope="function") def trained_dir(train_dir: TrainDir) -> Generator[TrainDir, None, None]: """Get an experiment that has been run; restore its output when done.""" yield train_dir train_dir.replace_files() @pytest.fixture(scope="session") def train_dirs(request) -> Generator[list[TrainDir], None, None]: """Run experiments to generate outputs; remove these outputs when finished.""" tdirs = [TrainDir(**TrainDir.parse_request(req)) for req in request.param] yield tdirs for tdir in tdirs: shutil.rmtree(tdir.outdir) @pytest.fixture(scope="function") def trained_dirs(train_dirs) -> Generator[list[TrainDir], None, None]: """Get experiments that have been run; restore their output when done.""" yield train_dirs for train_dir in train_dirs: train_dir.replace_files() class AbInitioDir: """A folder for running cryoDRGN ab initio experiment tests.""" def __init__( self, zdim: int, dataset: str = "hand", epochs: int = 2, out_lbl: Optional[str] = None, seed: Optional[int] = None, ) -> None: self.zdim = zdim self.dataset = dataset self.particles, _ = get_testing_datasets(dataset) if out_lbl is None: self.outdir = os.path.abspath(f"test-output_{dataset}") else: self.outdir = os.path.abspath(out_lbl) shutil.rmtree(self.outdir, ignore_errors=True) os.makedirs(self.outdir) self.epochs = epochs self.seed = seed @classmethod def parse_request(cls, req: dict[str, Any]) -> dict[str, Any]: train_args = dict() if "zdim" not in req: raise ValueError("AbinitioDir fixture request must specify a zdim!") train_args["zdim"] = req["zdim"] if "dataset" in req: train_args["dataset"] = req["dataset"] else: train_args["dataset"] = "hand" if "epochs" in req: train_args["epochs"] = req["epochs"] else: train_args["epochs"] = 2 if "seed" in req: train_args["seed"] = req["seed"] else: train_args["seed"] = None return train_args def train(self, load_epoch: Optional[int] = None) -> None: train_cmd = "abinit_het_old" if self.zdim > 0 else "abinit_homo_old" cmd = ( f"cryodrgn {train_cmd} {self.particles} -o {self.outdir} " f"--num-epochs {self.epochs} --no-window --pretrain 100 " ) if self.zdim > 0: cmd += f"--zdim {self.zdim} --no-analysis " cmd += "--enc-dim 8 --enc-layers 2 --dec-dim 8 --pe-dim 8 " else: cmd += "--dim 16 --pe-dim 8 " if self.seed is not None: cmd += f"--seed={self.seed} " if load_epoch is not None: cmd += f"--load {os.path.join(self.outdir, f'weights.{load_epoch}.pkl')} " cmd += ( f"--load-poses {os.path.join(self.outdir, f'pose.{load_epoch}.pkl')} " ) out, err = run_command(cmd) assert ") Finished in " in out, err assert os.path.exists( os.path.join(self.outdir, f"weights.{self.epochs}.pkl") ), err def analyze(self, analysis_epoch: int) -> None: out, err = run_command(f"cryodrgn analyze {self.outdir} {analysis_epoch}") assert ") Finished in " in out, err assert os.path.isdir( os.path.join(self.outdir, f"analysis.{analysis_epoch}") ), err def backproject(self) -> None: out_path = os.path.join(self.outdir, "backproject") out_fl = os.path.join(out_path, "vol.mrc") in_poses = os.path.join(self.outdir, "pose.pkl") out, err = run_command( f"cryodrgn backproject_voxel {self.particles} " f"-o {out_fl} --poses {in_poses} " ) assert "Backprojected 100 images in" in out, err @pytest.fixture def abinit_dir(request, tmpdir_factory) -> AbInitioDir: args = AbInitioDir.parse_request(request.param) out_lbl = f"abinit-outs_{request.function.__name__}" args.update(dict(out_lbl=tmpdir_factory.mktemp(out_lbl))) adir = AbInitioDir(**args) yield adir shutil.rmtree(adir.outdir) # --------------------------------------------------------------------------- # Dashboard split-suite shared fixtures # --------------------------------------------------------------------------- DASHBOARD_TRAIN_EPOCHS = 3 DASHBOARD_ANALYZE_EPOCH = 2 def _dashboard_data_dir() -> str: return os.path.join(os.path.dirname(__file__), "data") def _dashboard_is_usable_workdir(workdir: str) -> bool: required = [ os.path.join(workdir, "config.yaml"), os.path.join(workdir, f"weights.{DASHBOARD_ANALYZE_EPOCH}.pkl"), os.path.join(workdir, f"z.{DASHBOARD_ANALYZE_EPOCH}.pkl"), os.path.join(workdir, f"analyze.{DASHBOARD_ANALYZE_EPOCH}", "umap.pkl"), ] return all(os.path.exists(p) for p in required) def _dashboard_run_train_and_analyze(workdir: str) -> None: data_dir = _dashboard_data_dir() parser = argparse.ArgumentParser() train_vae.add_args(parser) train_args = parser.parse_args( [ os.path.join(data_dir, "hand.mrcs"), "-o", workdir, "--poses", os.path.join(data_dir, "hand_rot_trans.pkl"), "--ctf", os.path.join(data_dir, "test_ctf.100.pkl"), "-b", "8", "--no-amp", "-n", str(DASHBOARD_TRAIN_EPOCHS), "--zdim", "4", "--tdim", "16", "--tlayers", "1", "--seed", "0", "--no-analysis", ] ) train_vae.main(train_args) parser = argparse.ArgumentParser() analyze.add_args(parser) analyze_args = parser.parse_args( [workdir, str(DASHBOARD_ANALYZE_EPOCH), "--ksample", "5", "--pc", "2"] ) analyze.main(analyze_args) @pytest.fixture(scope="session") def dashboard_workdir(tmp_path_factory: pytest.TempPathFactory) -> str: cache = os.environ.get("CRYODRGN_DASHBOARD_TEST_OUTDIR") if cache: workdir = os.path.join(cache, "pytest_dashboard_fixture") os.makedirs(workdir, exist_ok=True) else: workdir = str(tmp_path_factory.mktemp("dashboard_vae")) if not _dashboard_is_usable_workdir(workdir): _dashboard_run_train_and_analyze(workdir) assert _dashboard_is_usable_workdir( workdir ), f"Dashboard fixture incomplete at {workdir!r}" return workdir @pytest.fixture(scope="session") def dashboard_experiment(dashboard_workdir: str) -> DashboardExperiment: return load_experiment(dashboard_workdir) @pytest.fixture(scope="function") def flask_client(dashboard_workdir: str): app = dash_app.create_app(workdir=dashboard_workdir) with app.test_client() as client: yield client ================================================ FILE: tests/data/FinalRefinement-OriginalParticles-PfCRT.star ================================================ # RELION; version 3.0.6 data_images loop_ _rlnAnglePsi #1 _rlnAngleRot #2 _rlnAngleTilt #3 _rlnClassNumber #4 _rlnCoordinateX #5 _rlnCoordinateY #6 _rlnCtfFigureOfMerit #7 _rlnCtfMaxResolution #8 _rlnDefocusAngle #9 _rlnDefocusU #10 _rlnDefocusV #11 _rlnDetectorPixelSize #12 _rlnImageName #13 _rlnImageOriginalName #14 _rlnMagnification #15 _rlnMicrographName #16 _rlnOriginX #17 _rlnOriginY #18 _rlnPhaseShift #19 _rlnRandomSubset #20 _rlnSphericalAberration #21 _rlnVoltage #22 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 -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 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 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 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 ================================================ FILE: tests/data/empiar_10076_7.star ================================================ data_ loop_ _rlnImageName #1 _rlnMicrographName #2 _rlnDefocusU #3 _rlnDefocusV #4 _rlnDefocusAngle #5 _rlnVoltage #6 _rlnSphericalAberration #7 _rlnAmplitudeContrast #8 _rlnMagnification #9 _rlnDetectorPixelSize #10 1@empiar_10076_7.mrc 1 15301.1 14916.4 5.28 300 2.7 0.07 38168 5 2@empiar_10076_7.mrc 2 15303.0 14918.4 5.28 300 2.7 0.07 38168 5 3@empiar_10076_7.mrc 3 15150.7 14766.0 5.28 300 2.7 0.07 38168 5 4@empiar_10076_7.mrc 4 15181.9 14797.3 5.28 300 2.7 0.07 38168 5 5@empiar_10076_7.mrc 5 15366.8 14982.2 5.28 300 2.7 0.07 38168 5 6@empiar_10076_7.mrc 6 15305.0 14920.3 5.28 300 2.7 0.07 38168 5 7@empiar_10076_7.mrc 7 15177.4 14792.7 5.28 300 2.7 0.07 38168 5 ================================================ FILE: tests/data/het_config.yaml ================================================ dataset_args: ctf: null datadir: null ind: null invert_data: true keepreal: false norm: - 0.0 - 94.4266 particles: testing/data/hand.mrcs window: true window_r: 0.85 lattice_args: D: 65 extent: 0.5 ignore_DC: true model_args: activation: relu domain: hartley enc_mask: 32 encode_mode: resid feat_sigma: 0.5 pdim: 8 pe_dim: 8 pe_type: gaussian players: 3 qdim: 8 qlayers: 2 zdim: 8 seed: 38928 ================================================ FILE: tests/data/relion31.6opticsgroups.star ================================================ # Created 2024-05-20 17:39:07.660886 data_optics loop_ _rlnOpticsGroup _rlnOpticsGroupName _rlnAmplitudeContrast _rlnSphericalAberration _rlnVoltage _rlnImagePixelSize _rlnImageSize _rlnImageDimensionality _rlnCtfDataAreCtfPremultiplied _rlnBeamTiltX _rlnBeamTiltY _rlnOddZernike _rlnEvenZernike _rlnMagMat00 _rlnMagMat01 _rlnMagMat10 _rlnMagMat11 _rlnMicrographPixelSize 1 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 2 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 3 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 4 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 5 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 6 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 data_particles loop_ _rlnMicrographName _rlnCoordinateX _rlnCoordinateY _rlnDefocusU _rlnDefocusV _rlnDefocusAngle _rlnCtfFigureOfMerit _rlnAutopickFigureOfMerit _rlnPhaseShift _rlnImageName _rlnOpticsGroup _rlnAngleRot _rlnAngleTilt _rlnAnglePsi _rlnOriginXAngst _rlnOriginYAngst _rlnClassNumber _rlnNormCorrection _rlnLogLikeliContribution _rlnMaxValueProbDistribution _rlnNrOfSignificantSamples _rlnRandomSubset _rlnGroupNumber MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 MotionCorr/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 ================================================ FILE: tests/data/relion31.star ================================================ # version 30001 data_optics loop_ _rlnOpticsGroup #1 _rlnOpticsGroupName #2 _rlnAmplitudeContrast #3 _rlnSphericalAberration #4 _rlnVoltage #5 _rlnImagePixelSize #6 _rlnMicrographOriginalPixelSize #7 _rlnImageSize #8 _rlnImageDimensionality #9 1 opticsGroup1 0.100000 0.010000 300.000000 2.806000 1.403000 256 2 # version 30001 data_particles loop_ _rlnCoordinateX #1 _rlnCoordinateY #2 _rlnImageOriginalName #3 _rlnMicrographName #4 _rlnCtfMaxResolution #5 _rlnCtfFigureOfMerit #6 _rlnDefocusU #7 _rlnDefocusV #8 _rlnDefocusAngle #9 _rlnCtfBfactor #10 _rlnCtfScalefactor #11 _rlnPhaseShift #12 _rlnAngleRot #13 _rlnAngleTilt #14 _rlnAnglePsi #15 _rlnClassNumber #16 _rlnNormCorrection #17 _rlnRandomSubset #18 _rlnLogLikeliContribution #19 _rlnMaxValueProbDistribution #20 _rlnNrOfSignificantSamples #21 _rlnImageName #22 _rlnOpticsGroup #23 _rlnOriginXAngst #24 _rlnOriginYAngst #25 _rlnGroupNumber #26 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 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 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 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 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 ================================================ FILE: tests/data/relion31.v2.star ================================================ # version 30001 data_particles loop_ _rlnCoordinateX #1 _rlnCoordinateY #2 _rlnImageOriginalName #3 _rlnMicrographName #4 _rlnCtfMaxResolution #5 _rlnCtfFigureOfMerit #6 _rlnDefocusU #7 _rlnDefocusV #8 _rlnDefocusAngle #9 _rlnCtfBfactor #10 _rlnCtfScalefactor #11 _rlnPhaseShift #12 _rlnAngleRot #13 _rlnAngleTilt #14 _rlnAnglePsi #15 _rlnClassNumber #16 _rlnNormCorrection #17 _rlnRandomSubset #18 _rlnLogLikeliContribution #19 _rlnMaxValueProbDistribution #20 _rlnNrOfSignificantSamples #21 _rlnImageName #22 _rlnOpticsGroup #23 _rlnOriginXAngst #24 _rlnOriginYAngst #25 _rlnGroupNumber #26 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 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 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 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 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 # version 30001 data_optics loop_ _rlnOpticsGroup #1 _rlnOpticsGroupName #2 _rlnAmplitudeContrast #3 _rlnSphericalAberration #4 _rlnVoltage #5 _rlnImagePixelSize #6 _rlnMicrographOriginalPixelSize #7 _rlnImageSize #8 _rlnImageDimensionality #9 1 opticsGroup1 0.100000 0.010000 300.000000 2.806000 1.403000 256 2 # ================================================ FILE: tests/data/relion5.star ================================================ # version 50001 data_optics loop_ _rlnOpticsGroupName #1 _rlnOpticsGroup #2 _rlnMicrographOriginalPixelSize #3 _rlnVoltage #4 _rlnSphericalAberration #5 _rlnAmplitudeContrast #6 _rlnImagePixelSize #7 _rlnImageSize #8 _rlnImageDimensionality #9 _rlnCtfDataAreCtfPremultiplied #10 _rlnBeamTiltX #11 _rlnBeamTiltY #12 _rlnOddZernike #13 _rlnEvenZernike #14 _rlnMagMat00 #15 _rlnMagMat01 #16 _rlnMagMat10 #17 _rlnMagMat11 #18 opticsGroup1 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 # version 50001 data_particles loop_ _rlnCoordinateX #1 _rlnCoordinateY #2 _rlnAutopickFigureOfMerit #3 _rlnClassNumber #4 _rlnAnglePsi #5 _rlnImageName #6 _rlnMicrographName #7 _rlnOpticsGroup #8 _rlnCtfMaxResolution #9 _rlnCtfFigureOfMerit #10 _rlnDefocusU #11 _rlnDefocusV #12 _rlnDefocusAngle #13 _rlnCtfBfactor #14 _rlnCtfScalefactor #15 _rlnPhaseShift #16 _rlnGroupNumber #17 _rlnAngleRot #18 _rlnAngleTilt #19 _rlnOriginXAngst #20 _rlnOriginYAngst #21 _rlnNormCorrection #22 _rlnLogLikeliContribution #23 _rlnMaxValueProbDistribution #24 _rlnNrOfSignificantSamples #25 _rlnRandomSubset #26 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 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 2 323.000000 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 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 1 544.000000 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 1 181.000000 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 2 315.000000 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 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 1 773.000000 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 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 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 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 1 143.000000 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 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 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 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 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 ================================================ FILE: tests/data/sta_testing.star ================================================ data_ loop_ _rlnMagnification #1 _rlnDetectorPixelSize #2 _rlnVoltage #3 _rlnSphericalAberration #4 _rlnAmplitudeContrast #5 _rlnPhaseShift #6 _rlnDefocusU #7 _rlnDefocusV #8 _rlnDefocusAngle #9 _rlnImageName #10 _rlnMicrographName #11 _rlnCoordinateX #12 _rlnCoordinateY #13 _rlnAngleRot #14 _rlnAngleTilt #15 _rlnAnglePsi #16 _rlnCtfBfactor #17 _rlnCtfScalefactor #18 _rlnRandomSubset #19 _rlnGroupName #20 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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000980@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000981@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000982@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000983@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000984@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000985@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000986@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000987@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000988@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000989@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000990@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000991@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000992@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000993@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000994@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000995@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000996@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000997@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000998@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000999@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 001000@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 ================================================ FILE: tests/data/toy_projections.txt ================================================ toy_projections.mrcs ================================================ FILE: tests/data/toy_projections_13.star ================================================ data_optics loop_ _rlnOpticsGroup #1 _rlnOpticsGroupName #2 _rlnAmplitudeContrast #3 _rlnSphericalAberration #4 _rlnVoltage #5 _rlnImagePixelSize #6 _rlnMicrographOriginalPixelSize #7 _rlnImageSize #8 _rlnImageDimensionality #9 1 opticsGroup1 0.100000 0.010000 300.000000 1.035 1.403000 300 2 data_particles loop_ _rlnImageName _rlnDefocusU _rlnDefocusV _rlnDefocusAngle _rlnVoltage _rlnAmplitudeContrast _rlnSphericalAberration _rlnPhaseShift _dummyVariable 000093@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 93 000032@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 32 000004@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 4 000005@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 5 000523@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 523 000556@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 556 000230@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 230 000875@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 875 000685@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 685 000321@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 321 000598@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 598 000155@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 155 000321@toy_projections.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 321 ================================================ FILE: tests/data/toy_projections_2.txt ================================================ toy_projections.mrcs toy_projections.mrcs ================================================ FILE: tests/data/toy_projections_dir.star ================================================ # Created 2024-07-15 14:49:04.546559 data_ loop_ _rlnImageName _rlnDefocusU _rlnDefocusV _rlnDefocusAngle _rlnVoltage _rlnAmplitudeContrast _rlnSphericalAberration _rlnPhaseShift _dummyVariable 000001@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 1 000002@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 2 000003@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 3 000004@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 4 000005@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 5 000006@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 6 000007@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 7 000008@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 8 000009@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 9 000010@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 10 000011@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 11 000012@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 12 000013@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000014@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000015@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000016@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000017@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000018@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000019@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000020@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000021@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000022@toy_images_b.mrcs 0.000000 0.000000 0 300 0.1 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0.000000 0.000000 0 300 0.1 0.001 90 42 000074@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000075@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000076@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000077@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000078@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000079@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000080@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000081@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000082@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000083@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000084@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000085@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000086@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000087@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000088@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000089@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000090@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000091@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000092@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000093@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000094@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000095@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000096@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000097@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000098@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000099@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 000100@toy_images_a.mrcs 0.000000 0.000000 0 300 0.1 0.001 90 42 ================================================ FILE: tests/quicktest.sh ================================================ #!/usr/bin/env sh set -e set -x cryodrgn train_vae data/hand.mrcs -o output/toy_recon_vae --lr .0001 --seed 0 --poses data/hand_rot.pkl --zdim 10 --pe-type gaussian cryodrgn 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 ================================================ FILE: tests/test_add_psize.py ================================================ import pytest import os import argparse import torch from cryodrgn.source import ImageSource from cryodrgn.commands_utils import add_psize @pytest.mark.parametrize("volume", ["toy", "hand", "spike", "empiar"], indirect=True) @pytest.mark.parametrize("Apix", ["1", "1.7"]) def test_add_psize(tmpdir, volume, Apix): out_vol = os.path.join(tmpdir, "toy_projections_added_psize.mrc") parser = argparse.ArgumentParser() add_psize.add_args(parser) args = parser.parse_args([volume.path, "-o", out_vol]) add_psize.main(args) # data should be unchanged old_data = ImageSource.from_file(volume.path).images() new_data = ImageSource.from_file(out_vol).images() assert torch.allclose(new_data, old_data) new_vol = str(out_vol).replace(".mrc", "_new.mrc") args = parser.parse_args([out_vol, "-o", new_vol, "--Apix", Apix]) add_psize.main(args) # data should be unchanged old_data = ImageSource.from_file(out_vol).images() new_data = ImageSource.from_file(new_vol).images() assert torch.allclose(new_data, old_data) ================================================ FILE: tests/test_backprojection.py ================================================ import pytest import os import shutil import argparse from cryodrgn.commands import backproject_voxel from cryodrgn.commands_utils import plot_fsc # TODO: test different Apix values, both given and found in the CTF file class TestBackprojection: def get_outdir( self, tmpdir_factory, particles, poses, ctf, indices, datadir, first=None ): dirname = os.path.join( "Backprojection", particles.label, poses.label, ctf.label, indices.label, datadir.label, f"first.{first}" if first is not None else "first.all", ) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir @pytest.mark.parametrize( "particles, poses, ctf, datadir", [ ("toy.mrcs", "toy-poses", None, None), ("toy.star", "toy-poses", "CTF-Test", None), ("hand", "hand-rot", None, None), ("hand", "hand-poses", None, None), ("tilts.star", "tilt-poses", "CTF-Tilt", None), ("tilts.star", "tilt-poses", "CTF-Tilt", "default-datadir"), ], indirect=True, ) @pytest.mark.parametrize( "indices, first", [(None, None), (None, 7), ("just-5", None)], indirect=["indices"], ) def test_train( self, tmpdir_factory, particles, poses, ctf, indices, datadir, first ): outdir = self.get_outdir( tmpdir_factory, particles, poses, ctf, indices, datadir, first ) outpath = os.path.join(outdir, "backprojection-test") args = [particles.path, "--poses", poses.path, "-o", outpath] if ctf.path is not None: args += ["--ctf", ctf.path] if indices.path is not None: args += ["--ind", indices.path] if datadir.path is not None: args += ["--datadir", datadir.path] if first is not None: args += ["--first", str(first)] parser = argparse.ArgumentParser() backproject_voxel.add_args(parser) backproject_voxel.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outpath, "backproject.mrc")) assert os.path.exists(os.path.join(outpath, "half_map_a.mrc")) assert os.path.exists(os.path.join(outpath, "half_map_b.mrc")) assert os.path.exists(os.path.join(outpath, "fsc-plot.png")) assert os.path.exists(os.path.join(outpath, "fsc-vals.txt")) @pytest.mark.parametrize( "particles, poses, ctf, datadir", [("toy.mrcs", "toy-poses", "CTF-Test", None)], indirect=True, ) @pytest.mark.parametrize("indices", [None, "just-5"], indirect=True) def test_train_no_halfmaps( self, tmpdir_factory, particles, poses, ctf, indices, datadir ): outdir = self.get_outdir( tmpdir_factory, particles, poses, ctf, indices, datadir ) outpath = os.path.join(outdir, "backprojection-test") args = [particles.path, "--poses", poses.path, "-o", outpath, "--no-half-maps"] if ctf.path is not None: args += ["--ctf", ctf.path] if indices.path is not None: args += ["--ind", indices.path] if datadir.path is not None: args += ["--datadir", datadir.path] parser = argparse.ArgumentParser() backproject_voxel.add_args(parser) backproject_voxel.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outpath, "backproject.mrc")) assert not os.path.exists(os.path.join(outpath, "half_map_a.mrc")) assert not os.path.exists(os.path.join(outpath, "half_map_b.mrc")) assert not os.path.exists(os.path.join(outpath, "fsc-plot.png")) assert not os.path.exists(os.path.join(outpath, "fsc-vals.txt")) shutil.rmtree(outdir) @pytest.mark.parametrize( "particles, poses, ctf, datadir", [("toy.txt", "toy-poses", "CTF-Test", None)], indirect=True, ) @pytest.mark.parametrize("indices", [None, "just-5"], indirect=True) def test_train_no_fscs( self, tmpdir_factory, particles, poses, ctf, indices, datadir ): outdir = self.get_outdir( tmpdir_factory, particles, poses, ctf, indices, datadir ) outpath = os.path.join(outdir, "backprojection-test") args = [particles.path, "--poses", poses.path, "-o", outpath, "--no-fsc"] if ctf.path is not None: args += ["--ctf", ctf.path] if indices.path is not None: args += ["--ind", indices.path] if datadir.path is not None: args += ["--datadir", datadir.path] parser = argparse.ArgumentParser() backproject_voxel.add_args(parser) backproject_voxel.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outpath, "backproject.mrc")) assert os.path.exists(os.path.join(outpath, "half_map_a.mrc")) assert os.path.exists(os.path.join(outpath, "half_map_b.mrc")) assert not os.path.exists(os.path.join(outpath, "fsc-plot.png")) assert not os.path.exists(os.path.join(outpath, "fsc-vals.txt")) shutil.rmtree(outdir) @pytest.mark.parametrize( "particles, poses, ctf, datadir", [ ("hand", "hand-rot", None, None), ("hand", "hand-poses", None, None), ], indirect=True, ) @pytest.mark.parametrize("indices", [None], indirect=True) def test_fidelity(self, tmpdir_factory, particles, poses, ctf, indices, datadir): outdir = self.get_outdir( tmpdir_factory, particles, poses, ctf, indices, datadir ) outpath = os.path.join(outdir, "backprojection-test") with open(os.path.join(outpath, "fsc-vals.txt"), "r") as f: pixres, *fsc_vals = f.readlines()[-1].strip().split() assert round(float(pixres), 3) == 0.484 assert float(fsc_vals[0]) > 0.2 @pytest.mark.parametrize( "particles, poses, ctf, datadir", [ ("toy.mrcs", "toy-poses", None, None), ("toy.star", "toy-poses", "CTF-Test", None), ("hand", "hand-rot", None, None), ("hand", "hand-poses", None, None), ("tilts.star", "tilt-poses", "CTF-Tilt", None), ("tilts.star", "tilt-poses", "CTF-Tilt", "default-datadir"), ], indirect=True, ) @pytest.mark.parametrize("indices", [None, "just-5"], indirect=True) def test_to_fsc(self, tmpdir_factory, particles, poses, ctf, indices, datadir): """Export calculated FSC scores to plotting function.""" outdir = self.get_outdir( tmpdir_factory, particles, poses, ctf, indices, datadir ) outpath = os.path.join(outdir, "backprojection-test") args = [ os.path.join(outpath, "fsc-vals.txt"), "-o", os.path.join(outpath, "fsc-plot2.png"), ] parser = argparse.ArgumentParser() plot_fsc.add_args(parser) plot_fsc.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outpath, "fsc-plot2.png")) shutil.rmtree(outdir) class TestTiltBackprojection: def get_outdir( self, tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts ): dirname = os.path.join( "BackprojectionTilt", particles.label, poses.label, ctf.label, indices.label, datadir.label, f"ntilts.{ntilts}", ) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir # NOTE: these have to be the same as in `test_to_fsc()` below for proper cleanup! @pytest.mark.parametrize( "particles, poses, ctf, datadir", [ ("tilts.star", "tilt-poses", "CTF-Tilt", None), ("tilts.star", "tilt-poses", "CTF-Tilt", "default-datadir"), ], indirect=True, ) @pytest.mark.parametrize("indices", [None, "just-5"], indirect=True) @pytest.mark.parametrize("ntilts", [None, 5, 20]) def test_train( self, tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts ): outdir = self.get_outdir( tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts ) outpath = os.path.join(outdir, "backprojection-test") args = [ particles.path, "--poses", poses.path, "-o", outpath, "--tilt", "--dose-per-tilt", "2.93", ] if ctf.path is not None: args += ["--ctf", ctf.path] if indices.path is not None: args += ["--ind", indices.path] if datadir.path is not None: args += ["--datadir", datadir.path] if ntilts is not None: args += ["--ntilts", str(ntilts)] parser = argparse.ArgumentParser() backproject_voxel.add_args(parser) backproject_voxel.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outpath, "backproject.mrc")) assert os.path.exists(os.path.join(outpath, "half_map_a.mrc")) assert os.path.exists(os.path.join(outpath, "half_map_b.mrc")) assert os.path.exists(os.path.join(outpath, "fsc-plot.png")) assert os.path.exists(os.path.join(outpath, "fsc-vals.txt")) # NOTE: these have to be the same as in `test_train()` above for proper cleanup! @pytest.mark.parametrize( "particles, poses, ctf, datadir", [ ("tilts.star", "tilt-poses", "CTF-Tilt", None), ("tilts.star", "tilt-poses", "CTF-Tilt", "default-datadir"), ], indirect=True, ) @pytest.mark.parametrize("indices", [None, "just-5"], indirect=True) @pytest.mark.parametrize("ntilts", [None, 5, 20]) def test_to_fsc( self, tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts ): """Export calculated FSC scores to plotting function.""" outdir = self.get_outdir( tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts ) outpath = os.path.join(outdir, "backprojection-test") args = [ os.path.join(outpath, "fsc-vals.txt"), "-o", os.path.join(outpath, "fsc-plot2.png"), ] parser = argparse.ArgumentParser() plot_fsc.add_args(parser) plot_fsc.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outpath, "fsc-plot2.png")) shutil.rmtree(outdir) ================================================ FILE: tests/test_clean.py ================================================ """Unit tests of the cryodrgn clean command.""" import pytest import os from cryodrgn.utils import run_command @pytest.mark.parametrize("train_dir", [{"train_cmd": "train_nn"}], indirect=True) @pytest.mark.parametrize("every_n", [1, 2, 3, 5]) def test_clean_here(trained_dir, every_n: int) -> None: """Test that we can clean the output of the current directory.""" os.chdir(trained_dir.out_lbl) out, err = run_command(f"cryodrgn_utils clean -n {every_n} -d") os.chdir("..") assert out == f"\tWould remove {2 * (10 - 10 // every_n)} files!\n" assert err == "" assert trained_dir.all_files_present os.chdir(trained_dir.out_lbl) out, err = run_command(f"cryodrgn_utils clean -n {every_n}") os.chdir("..") assert out == f"\tRemoved {2 * (10 - 10 // every_n)} files!\n" assert err == "" assert not trained_dir.epoch_cleaned(None) for epoch in range(1, 11): assert trained_dir.epoch_cleaned(epoch) == (epoch % every_n != 0) @pytest.mark.parametrize( "train_dir", [{"train_cmd": "train_nn"}, {"train_cmd": "train_vae"}], indirect=True ) @pytest.mark.parametrize("every_n", [1, 2, 5]) def test_clean_one(trained_dir, every_n: int) -> None: """Test that we can clean the output of one directory.""" out, err = run_command( f"cryodrgn_utils clean {os.path.relpath(trained_dir.out_lbl)} -n {every_n} -d" ) rmv_count = 2 * (trained_dir.epochs - (trained_dir.epochs // every_n)) assert out == f"\tWould remove {rmv_count} files!\n" assert err == "" assert trained_dir.all_files_present out, err = run_command( f"cryodrgn_utils clean {os.path.relpath(trained_dir.out_lbl)} -n {every_n}" ) assert out == f"\tRemoved {rmv_count} files!\n" assert err == "" assert not trained_dir.epoch_cleaned(None) for epoch in range(trained_dir.epochs): assert trained_dir.epoch_cleaned(epoch) == (epoch % every_n != 0) @pytest.mark.parametrize( "train_dirs", [ ( {"dataset": "hand", "train_cmd": "train_vae", "epochs": 4}, {"dataset": "toy", "train_cmd": "train_nn", "epochs": 11}, ) ], indirect=True, ) @pytest.mark.parametrize("every_n", [2, 3]) def test_clean_two(trained_dirs, every_n: int) -> None: """Test that we can clean the output of two directories.""" dir_str = " ".join( [os.path.relpath(trained_dir.out_lbl) for trained_dir in trained_dirs] ) out, err = run_command(f"cryodrgn_utils clean {dir_str} -n {every_n} -d") rmv_counts = [ 2 * (trained_dir.epochs - (trained_dir.epochs // every_n)) for trained_dir in trained_dirs ] assert out == ( f"\tWould remove {rmv_counts[0]} files!\n" f"\tWould remove {rmv_counts[1]} files!\n" ) assert err == "" for trained_dir in trained_dirs: assert trained_dir.all_files_present out, err = run_command(f"cryodrgn_utils clean {dir_str} -n {every_n}") assert out == ( f"\tRemoved {rmv_counts[0]} files!\n" f"\tRemoved {rmv_counts[1]} files!\n" ) assert err == "" for trained_dir in trained_dirs: assert not trained_dir.epoch_cleaned(None) for epoch in range(1, trained_dir.epochs + 1): assert trained_dir.epoch_cleaned(epoch) == (epoch % every_n != 0) ================================================ FILE: tests/test_dashboard_core.py ================================================ """Core dashboard tests (logic + primary API integration). Split from ``tests/test_dashboard.py`` to keep module size manageable. """ from __future__ import annotations import argparse import base64 import io import os import pickle import numpy as np import pandas as pd import pytest from cryodrgn.dashboard import app as dash_app from cryodrgn.dashboard.app import ( _trajectory_eligibility_error, _TRAJECTORY_INELIGIBLE_MSG, ) from cryodrgn.dashboard.data import DashboardExperiment, list_z_epochs from cryodrgn.dashboard.explorer_volumes import ( _chimerax_render_cmds, explorer_volumes_eligible, ) from cryodrgn.dashboard.plots import pair_grid_png from cryodrgn.dashboard.preload import ( _preload_cache_time_estimate_bounds, _stratified_xy_row_indices, encode_particle_batch, format_preload_cache_time_hint, load_plot_df_rows_from_plot_inds_file, montage_bytes, particle_thumbnail_b64_from_row, sample_plot_df_rows_for_preload, ) from cryodrgn.dashboard.trajectory import ( _compute_direct_anchor_trajectory, _dijkstra_path_from_neighbors, _graph_neighbor_arrays, _round_direct_mode_traj_xy, _trajectory_xy_ok_for_direct, _TRAJ_GRAPH_NEIGHBOR_CACHE, compute_trajectory_latent_path, default_trajectory_endpoints_xy, direct_anchor_particle_indices_payload, has_pc_columns, has_umap_columns, parse_anchor_indices_txt, parse_int_from_dict as _parse_int_from_dict, parse_traj_interpolation_value as _parse_traj_interpolation_value, parse_traj_neighbor_value as _parse_traj_neighbor_value, parse_traj_points_value as _parse_traj_points_value, parse_trajectory_request_body, plot_df_rows_for_dataset_indices, random_dataset_indices, trajectory_anchor_mode_params, trajectory_anchor_payload_from_indices, trajectory_default_xy_cols, trajectory_plot_axis_columns, validate_trajectory_plot_axes, z_traj_to_savetxt_str, ) ANALYZE_EPOCH = 2 def _traj_flask_200_or_ineligible(r, experiment: DashboardExperiment) -> bool: """If ``explorer_volumes_eligible`` is true, require HTTP 200; else require 400 + standard error.""" if explorer_volumes_eligible(experiment): assert ( r.status_code == 200 ), f"{r.status_code}: {r.get_data(as_text=True)[:500]!r}" return True assert r.status_code == 400 err = (r.get_json() or {}).get("error") assert err == _TRAJECTORY_INELIGIBLE_MSG, err return False class TestParseIntFromDict: """Cover the new ``_parse_int_from_dict`` helper + its three wrappers.""" @pytest.mark.parametrize( "raw,expected", [(5, 5), ("7", 7), (3.7, 3), (-100, 0), (999, 20), (None, 4)], ) def test_coerce_and_clamp(self, raw: object, expected: int) -> None: got = _parse_int_from_dict( {"n": raw} if raw is not None else {}, "n", default=4, lo=0, hi=20 ) assert got == expected @pytest.mark.parametrize("bad", ["abc", [1, 2], {"x": 1}]) def test_non_numeric_falls_back_to_default(self, bad: object) -> None: assert _parse_int_from_dict({"n": bad}, "n", default=7, lo=0, hi=20) == 7 def test_missing_key_returns_default(self) -> None: assert _parse_int_from_dict({}, "missing", default=9, lo=0, hi=20) == 9 def test_bad_value_returns_default_unclamped(self) -> None: # When ``int(...)`` raises, the default is returned *without* clamping, # matching the pre-refactor fallback behaviour. assert _parse_int_from_dict({"k": "oops"}, "k", default=-5, lo=0, hi=10) == -5 def test_traj_points_wrapper_clamps(self) -> None: assert _parse_traj_points_value({"n_points": 1}) == 2 # lo=2 assert _parse_traj_points_value({"n_points": 99}) == 20 # hi=20 assert _parse_traj_points_value({}) == 4 # default def test_traj_interpolation_wrapper_allows_zero(self) -> None: # Interpolation range is [0, 20] (unlike anchor count which starts at 2). assert _parse_traj_interpolation_value({"n_points": 0}) == 0 assert _parse_traj_interpolation_value({"n_points": -1}) == 0 assert _parse_traj_interpolation_value({"n_points": 50}) == 20 def test_traj_neighbor_wrapper_bounds(self) -> None: assert _parse_traj_neighbor_value({"k": 1}, "k", default=10) == 2 assert _parse_traj_neighbor_value({"k": 9999}, "k", default=10) == 200 assert _parse_traj_neighbor_value({}, "k", default=15) == 15 class TestTrajectoryEligibilityError: """Ensure the deduplicated trajectory guard returns the right response.""" def test_eligible_returns_none(self, monkeypatch: pytest.MonkeyPatch) -> None: app = dash_app.create_app(workdir=None) monkeypatch.setattr( "cryodrgn.dashboard.app.explorer_volumes_eligible", lambda _e: True ) with app.test_request_context(): assert _trajectory_eligibility_error(object()) is None # type: ignore[arg-type] def test_ineligible_returns_400_json(self, monkeypatch: pytest.MonkeyPatch) -> None: app = dash_app.create_app(workdir=None) monkeypatch.setattr( "cryodrgn.dashboard.app.explorer_volumes_eligible", lambda _e: False ) with app.test_request_context(): resp, status = _trajectory_eligibility_error(object()) # type: ignore[arg-type,misc] assert status == 400 assert "error" in resp.get_json() class TestChimeraxRenderCmds: """Pure-function sanity checks for the extracted ChimeraX helper.""" def test_static_view_has_no_turn(self) -> None: cmds = _chimerax_render_cmds( "/tmp/x.mrc", "/tmp/x.png", 100, vol_name="vol000", turn_y=None ) assert not any(c.startswith("turn ") for c in cmds) assert cmds[0].startswith("open ") assert cmds[-1] == "exit" assert any("save " in c for c in cmds) def test_rotated_view_injects_turn(self) -> None: cmds = _chimerax_render_cmds( "/tmp/x.mrc", "/tmp/x.png", 100, vol_name="vol000", turn_y=45.0 ) assert any("turn y 45.0" in c for c in cmds) def test_paths_with_spaces_are_quoted(self) -> None: cmds = _chimerax_render_cmds( "/with space/x.mrc", "/out dir/y.png", 100, vol_name="vol000", turn_y=None, ) # shlex.quote wraps paths with spaces in single quotes. assert any("'/with space/x.mrc'" in c for c in cmds) assert any("'/out dir/y.png'" in c for c in cmds) # --------------------------------------------------------------------------- # Integration tests against a real (tiny) experiment # --------------------------------------------------------------------------- class TestDashboardExperiment: """Smoke-test ``load_experiment`` + basic shape invariants.""" def test_list_z_epochs(self, dashboard_workdir: str) -> None: assert list_z_epochs(dashboard_workdir) == [ANALYZE_EPOCH] def test_load_experiment_shapes( self, dashboard_experiment: DashboardExperiment ) -> None: e = dashboard_experiment assert e.epoch == ANALYZE_EPOCH assert e.z.shape == (100, 4) assert len(e.plot_df) == 100 # A handful of columns every dashboard view expects to be present. for col in ("UMAP1", "UMAP2", "PC1", "z0", "znorm", "labels"): assert col in e.plot_df.columns, col class TestDashboardPages: """Every top-level Flask view should render without error.""" @pytest.mark.parametrize( "path", [ "/", "/explorer", "/pairplot", "/latent-3d", "/trajectory", "/command-builder", ], ) def test_page_renders(self, flask_client, path: str) -> None: r = flask_client.get(path) assert r.status_code == 200, f"{path} returned {r.status_code}" assert r.data, f"{path} returned empty body" class TestDashboardScatterApis: """Scatter / 3-D scatter / preview endpoints return JSON or PNG payloads.""" def test_api_scatter_json(self, flask_client) -> None: r = flask_client.get("/api/scatter?x=UMAP1&y=UMAP2&color=labels&filter_ui=1") assert r.status_code == 200 js = r.get_json() assert "data" in js # Plotly figure assert js["data"] def test_api_scatter_no_color(self, flask_client) -> None: r = flask_client.get("/api/scatter?x=UMAP1&y=UMAP2&color=none&marker_size=3") assert r.status_code == 200 def test_api_scatter3d_z(self, flask_client) -> None: r = flask_client.get("/api/scatter3d_z?x=z0&y=z1&z=z2&color=znorm") assert r.status_code == 200 assert r.get_json()["data"] def test_api_latent3d_preview_png(self, flask_client) -> None: r = flask_client.get("/api/latent3d_preview.png?x=z0&y=z1&z=z2&color=znorm") assert r.status_code == 200 # PNG magic bytes. assert r.data[:8] == b"\x89PNG\r\n\x1a\n" def test_api_preview_montage(self, flask_client) -> None: r = flask_client.get("/api/preview_montage?rows=0,1,2,3") assert r.status_code == 200 assert r.data[:8] == b"\x89PNG\r\n\x1a\n" class TestDashboardPairPlot: """``pair_grid_png`` rendering via both the Flask route and direct import.""" @pytest.mark.parametrize( "color_col,diagonal_emb,upper_style", [ ("labels", "umap", "scatter"), ("znorm", "pc", "hex"), ("UMAP1", "pc", "scatter"), ], ) def test_api_pairplot( self, flask_client, color_col: str, diagonal_emb: str, upper_style: str, ) -> None: r = flask_client.post( "/api/pairplot", json={ "color_col": color_col, "diagonal_emb": diagonal_emb, "upper_style": upper_style, }, ) assert r.status_code == 200, r.get_json() js = r.get_json() # The route returns the PNG as base64 alongside per-cell geometry. assert js.get("png_b64"), "pairplot response missing png_b64" assert js.get("cells"), "pairplot response missing cells" assert len(js["cells"]) == 16 # zdim=4 -> 4x4 grid def test_pair_grid_png_is_deterministic( self, dashboard_experiment: DashboardExperiment ) -> None: """Same inputs should give byte-identical PNG output.""" png_a, cells_a = pair_grid_png( dashboard_experiment, lower_color_col="labels", diagonal_emb="umap", upper_style="scatter", ) png_b, cells_b = pair_grid_png( dashboard_experiment, lower_color_col="labels", diagonal_emb="umap", upper_style="scatter", ) assert png_a == png_b, "pair_grid_png is non-deterministic" assert cells_a == cells_b # zdim == 4 -> 4x4 cells. assert len(cells_a) == dashboard_experiment.z.shape[1] ** 2 class TestDashboardTrajectoryCoords: """Flask tests for trajectory JSON APIs (gated by ``explorer_volumes_eligible`` in the app).""" def test_direct_interpolation( self, flask_client, dashboard_experiment: DashboardExperiment ) -> None: r = flask_client.post( "/api/trajectory_coords", json={ "mode": "direct", "x": "z0", "y": "z1", "start": [0.0, 0.0], "end": [1.0, 1.0], "n_points": 3, }, ) if not _traj_flask_200_or_ineligible(r, dashboard_experiment): return js = r.get_json() # 3 interpolation pts + 2 endpoints = 5 (matches live-server observation). assert len(js["z_traj"]) >= 2 assert all(len(z) == 4 for z in js["z_traj"]) assert js["mode"] == "direct" def test_nearest_mode( self, flask_client, dashboard_experiment: DashboardExperiment ) -> None: r = flask_client.post( "/api/trajectory_coords", json={ "mode": "nearest", "x": "UMAP1", "y": "UMAP2", "start": [0.0, 0.0], "end": [1.0, 1.0], "n_points": 3, }, ) if not _traj_flask_200_or_ineligible(r, dashboard_experiment): return assert r.get_json()["mode"] == "nearest" def test_anchor_driven_trajectory( self, flask_client, dashboard_experiment: DashboardExperiment ) -> None: r = flask_client.post( "/api/trajectory_coords", json={ "anchor_indices": [0, 5, 10], "mode": "direct", "x": "z0", "y": "z1", "n_points": 3, }, ) if not _traj_flask_200_or_ineligible(r, dashboard_experiment): return js = r.get_json() assert js.get("traj_particle_indices"), "missing anchor particle indices" def test_kmeans_centers( self, flask_client, dashboard_experiment: DashboardExperiment ) -> None: r = flask_client.post( "/api/trajectory_kmeans_centers", json={"x": "z0", "y": "z1", "mode": "direct", "n_points": 2}, ) if not _traj_flask_200_or_ineligible(r, dashboard_experiment): return def test_random_indices( self, flask_client, dashboard_experiment: DashboardExperiment ) -> None: r = flask_client.post( "/api/trajectory_random_indices", json={"x": "z0", "y": "z1", "mode": "direct", "n_points": 2}, ) if not _traj_flask_200_or_ineligible(r, dashboard_experiment): return def test_default_endpoints( self, flask_client, dashboard_experiment: DashboardExperiment ) -> None: r = flask_client.get("/api/default_trajectory_endpoints?x=z0&y=z1") if not _traj_flask_200_or_ineligible(r, dashboard_experiment): return class TestDashboardZPkl: """Shape checks against the raw training artefacts the dashboard consumes.""" def test_z_pkl_matches_experiment( self, dashboard_workdir: str, dashboard_experiment: DashboardExperiment, ) -> None: with open( os.path.join(dashboard_workdir, f"z.{ANALYZE_EPOCH}.pkl"), "rb" ) as fh: z = pickle.load(fh) assert z.shape == dashboard_experiment.z.shape np.testing.assert_allclose(z, dashboard_experiment.z, rtol=1e-5) # --------------------------------------------------------------------------- # trajectory.py: anchor-text parsing, rounding, formatting helpers # --------------------------------------------------------------------------- class TestParseAnchorIndicesTxt: """Whitespace-delimited anchor-index parsing with user-supplied text.""" def test_parses_whitespace(self) -> None: assert parse_anchor_indices_txt(b"0 5 10\n") == [0, 5, 10] def test_parses_commas_and_semicolons(self) -> None: assert parse_anchor_indices_txt(b"0,5;10\t12") == [0, 5, 10, 12] def test_strips_surrounding_whitespace_and_newlines(self) -> None: assert parse_anchor_indices_txt(b"\n 1 2\r\n3\n") == [1, 2, 3] def test_allows_negative_and_zero(self) -> None: # Range validation happens at the caller (compute_*); parser only # checks that each token is an int literal. assert parse_anchor_indices_txt(b"-1 0 1") == [-1, 0, 1] def test_rejects_single_index(self) -> None: with pytest.raises(ValueError, match="at least two"): parse_anchor_indices_txt(b"42") def test_rejects_empty(self) -> None: with pytest.raises(ValueError, match="at least two"): parse_anchor_indices_txt(b" \n ") def test_rejects_non_integer_tokens(self) -> None: with pytest.raises(ValueError, match="Invalid anchor index token"): parse_anchor_indices_txt(b"0 5 foo") def test_rejects_floats(self) -> None: with pytest.raises(ValueError, match="Invalid anchor index token"): parse_anchor_indices_txt(b"0 5 3.14") def test_rejects_non_utf8(self) -> None: with pytest.raises(ValueError, match="UTF-8"): parse_anchor_indices_txt(b"\xff\xfe\xfd") class TestZTrajSavetxtRoundTrip: def test_roundtrip_through_numpy(self) -> None: z = np.arange(12, dtype=np.float64).reshape(4, 3) text = z_traj_to_savetxt_str(z) loaded = np.loadtxt(io.StringIO(text)) np.testing.assert_allclose(loaded, z) class TestRoundDirectModeTrajXY: def test_small_range_rounds_to_three_decimals(self) -> None: arr = np.array([[0.123456, 0.987654], [0.111111, 0.999999]]) rounded = _round_direct_mode_traj_xy(arr) np.testing.assert_allclose(rounded, [[0.123, 0.988], [0.111, 1.000]]) def test_large_range_rounds_to_two_decimals(self) -> None: arr = np.array([[123.456789, 0.1234567], [5.5555, 200.98765]]) rounded = _round_direct_mode_traj_xy(arr) assert rounded[0, 0] == pytest.approx(123.46) # second column here has max |val| = 200.98 >= 100 -> 2 decimals. assert rounded[1, 1] == pytest.approx(200.99) def test_nan_entries_preserved(self) -> None: arr = np.array([[np.nan, 1.234], [2.345, np.nan]]) rounded = _round_direct_mode_traj_xy(arr) assert np.isnan(rounded[0, 0]) assert np.isnan(rounded[1, 1]) assert rounded[1, 0] == pytest.approx(2.345) class TestTrajectoryXYOkForDirect: @pytest.mark.parametrize( "x,y,expected", [ ("z0", "z1", True), ("PC1", "PC2", True), ("z0", "PC1", True), ("UMAP1", "z0", False), ("UMAP1", "UMAP2", False), ("labels", "z0", False), ], ) def test_allowed_combinations(self, x: str, y: str, expected: bool) -> None: assert _trajectory_xy_ok_for_direct(x, y) is expected class TestTrajectoryDefaultXYCols: def test_prefers_pc_when_zdim_greater_than_2(self) -> None: cols = ["z0", "z1", "z2", "PC1", "PC2", "UMAP1", "UMAP2"] assert trajectory_default_xy_cols(cols, zdim=3) == ("PC1", "PC2") def test_falls_back_to_umap_when_no_pc(self) -> None: cols = ["z0", "z1", "UMAP1", "UMAP2"] assert trajectory_default_xy_cols(cols, zdim=2) == ("UMAP1", "UMAP2") def test_falls_back_to_first_two_when_no_embedding(self) -> None: cols = ["z0", "z1"] assert trajectory_default_xy_cols(cols, zdim=2) == ("z0", "z1") class TestTrajectoryPlotAxisColumns: def test_includes_all_z_pc_umap( self, dashboard_experiment: DashboardExperiment ) -> None: cols = trajectory_plot_axis_columns(dashboard_experiment) zdim = int(dashboard_experiment.z.shape[1]) assert [f"z{i}" for i in range(zdim)] == cols[:zdim] # zdim=4 > 2 so PC columns are included; UMAP has 2 axes. assert "PC1" in cols and "PC4" in cols assert "UMAP1" in cols and "UMAP2" in cols assert "labels" not in cols def test_validate_raises_for_disallowed_pair( self, dashboard_experiment: DashboardExperiment ) -> None: with pytest.raises(ValueError, match="not available"): validate_trajectory_plot_axes(dashboard_experiment, "z0", "labels") def test_validate_accepts_allowed_pair( self, dashboard_experiment: DashboardExperiment ) -> None: validate_trajectory_plot_axes(dashboard_experiment, "z0", "z1") validate_trajectory_plot_axes(dashboard_experiment, "PC1", "PC2") class TestHasEmbeddingColumns: def test_has_umap_and_pc_on_real_experiment( self, dashboard_experiment: DashboardExperiment ) -> None: assert has_umap_columns(dashboard_experiment) assert has_pc_columns(dashboard_experiment) class TestDijkstraFromNeighbors: """Shortest-path algorithm on hand-constructed sparse neighbour graphs.""" @staticmethod def _line_graph() -> tuple[np.ndarray, np.ndarray]: # 0 - 1 - 2 - 3 each edge weight 1; pad inactive neighbour slot with -1. neighbors = np.array([[1, -1], [0, 2], [1, 3], [2, -1]], dtype=np.int64) inf = np.inf dists = np.array( [[1.0, inf], [1.0, 1.0], [1.0, 1.0], [1.0, inf]], dtype=np.float64 ) return neighbors, dists def test_same_node_returns_singleton(self) -> None: nb, d = self._line_graph() assert _dijkstra_path_from_neighbors(nb, d, 2, 2) == [2] def test_path_across_line(self) -> None: nb, d = self._line_graph() assert _dijkstra_path_from_neighbors(nb, d, 0, 3) == [0, 1, 2, 3] assert _dijkstra_path_from_neighbors(nb, d, 3, 0) == [3, 2, 1, 0] def test_disconnected_returns_none(self) -> None: neighbors = np.array([[1, -1], [0, -1], [3, -1], [2, -1]], dtype=np.int64) inf = np.inf dists = np.array( [[1.0, inf], [1.0, inf], [1.0, inf], [1.0, inf]], dtype=np.float64 ) assert _dijkstra_path_from_neighbors(neighbors, dists, 0, 3) is None def test_prefers_shorter_edge(self) -> None: # Triangle: 0-1-2 via 1 (weight 2+2=4) vs 0-2 directly (weight 1). neighbors = np.array([[1, 2], [0, 2], [0, 1]], dtype=np.int64) dists = np.array([[2.0, 1.0], [2.0, 2.0], [1.0, 2.0]], dtype=np.float64) assert _dijkstra_path_from_neighbors(neighbors, dists, 0, 2) == [0, 2] class TestGraphNeighborArrays: def test_shapes_and_cache(self, dashboard_experiment: DashboardExperiment) -> None: _TRAJ_GRAPH_NEIGHBOR_CACHE.clear() nb, d = _graph_neighbor_arrays( dashboard_experiment, max_neighbors=5, avg_neighbors=5 ) n = dashboard_experiment.z.shape[0] assert nb.shape[0] == n assert d.shape == nb.shape assert nb.shape[1] == 5 # k neighbours (self dropped) # Cached on second call: same object identity. nb2, d2 = _graph_neighbor_arrays( dashboard_experiment, max_neighbors=5, avg_neighbors=5 ) assert nb2 is nb and d2 is d class TestComputeDirectAnchorTrajectory: def test_endpoints_and_interpolation_count( self, dashboard_experiment: DashboardExperiment ) -> None: anchors = [0, 10, 20] interp = 3 z_traj, traj_rows, traj_xy = _compute_direct_anchor_trajectory( dashboard_experiment, anchors, "z0", "z1", interp ) assert traj_rows is None # (len(anchors) - 1) * (interp + 1) + 1 = 2 * 4 + 1 = 9 rows. assert z_traj.shape[0] == 9 assert traj_xy.shape == (9, 2) # Endpoints match the anchor latents exactly. np.testing.assert_allclose(z_traj[0], dashboard_experiment.z[0]) np.testing.assert_allclose(z_traj[-1], dashboard_experiment.z[20]) def test_requires_two_anchors( self, dashboard_experiment: DashboardExperiment ) -> None: with pytest.raises(ValueError, match="at least two"): _compute_direct_anchor_trajectory(dashboard_experiment, [5], "z0", "z1", 3) def test_out_of_range_raises( self, dashboard_experiment: DashboardExperiment ) -> None: with pytest.raises(ValueError, match="out of range"): _compute_direct_anchor_trajectory( dashboard_experiment, [0, 9999], "z0", "z1", 2 ) class TestParseTrajectoryRequestBody: def test_anchor_direct_happy_path( self, dashboard_experiment: DashboardExperiment ) -> None: p = parse_trajectory_request_body( dashboard_experiment, { "anchor_indices": [0, 5, 10], "mode": "direct", "x": "z0", "y": "z1", "n_points": 3, }, ) assert p["use_anchors"] is True assert p["anchor_indices"] == [0, 5, 10] assert p["mode"] == "direct" assert p["n_points"] == 3 def test_anchor_graph_happy_path( self, dashboard_experiment: DashboardExperiment ) -> None: p = parse_trajectory_request_body( dashboard_experiment, { "anchor_indices": [0, 10, 20], "mode": "graph", "x": "z0", "y": "z1", "n_points": 2, }, ) assert p["mode"] == "graph" assert p["max_neighbors"] >= 2 assert p["avg_neighbors"] >= 2 def test_anchor_bad_mode_rejected( self, dashboard_experiment: DashboardExperiment ) -> None: with pytest.raises(ValueError, match='"direct" or "graph"'): parse_trajectory_request_body( dashboard_experiment, { "anchor_indices": [0, 5], "mode": "spline", "x": "z0", "y": "z1", }, ) def test_anchor_indices_not_int_rejected( self, dashboard_experiment: DashboardExperiment ) -> None: with pytest.raises(ValueError, match="list of integers"): parse_trajectory_request_body( dashboard_experiment, {"anchor_indices": [0, "bogus"], "x": "z0", "y": "z1"}, ) def test_direct_requires_z_or_pc_axes( self, dashboard_experiment: DashboardExperiment ) -> None: with pytest.raises(ValueError, match="principal-component or z latent"): parse_trajectory_request_body( dashboard_experiment, { "mode": "direct", "x": "UMAP1", "y": "UMAP2", "start": [0.0, 0.0], "end": [1.0, 1.0], "n_points": 3, }, ) def test_bad_mode_for_non_anchor_rejected( self, dashboard_experiment: DashboardExperiment ) -> None: with pytest.raises(ValueError, match='"direct" or "nearest"'): parse_trajectory_request_body( dashboard_experiment, { "mode": "spline", "x": "z0", "y": "z1", "start": [0.0, 0.0], "end": [1.0, 1.0], }, ) def test_bad_start_end_rejected( self, dashboard_experiment: DashboardExperiment ) -> None: with pytest.raises(ValueError, match="start and end"): parse_trajectory_request_body( dashboard_experiment, {"mode": "direct", "x": "z0", "y": "z1", "start": [0.0]}, ) def test_non_numeric_endpoints_rejected( self, dashboard_experiment: DashboardExperiment ) -> None: with pytest.raises(ValueError, match="numeric"): parse_trajectory_request_body( dashboard_experiment, { "mode": "direct", "x": "z0", "y": "z1", "start": ["a", "b"], "end": [1.0, 1.0], }, ) def test_traj_xy_custom_overrides_start_end( self, dashboard_experiment: DashboardExperiment ) -> None: pts = [[0.0, 0.0], [0.5, 0.5], [1.0, 1.0]] p = parse_trajectory_request_body( dashboard_experiment, {"mode": "nearest", "x": "z0", "y": "z1", "traj_xy": pts}, ) assert p["traj_xy_custom"] == pts class TestComputeTrajectoryLatentPath: def test_nearest_rows_land_on_real_particles( self, dashboard_experiment: DashboardExperiment ) -> None: p = parse_trajectory_request_body( dashboard_experiment, { "mode": "nearest", "x": "UMAP1", "y": "UMAP2", "start": [0.0, 0.0], "end": [1.0, 1.0], "n_points": 4, }, ) z, rows, xy = compute_trajectory_latent_path(dashboard_experiment, p) assert z.shape == (4, dashboard_experiment.z.shape[1]) assert rows is not None and len(rows) == 4 for i, r in enumerate(rows): np.testing.assert_allclose(z[i], dashboard_experiment.z[r]) def test_direct_endpoints_equal_data_points( self, dashboard_experiment: DashboardExperiment ) -> None: p = parse_trajectory_request_body( dashboard_experiment, { "mode": "direct", "x": "z0", "y": "z1", "start": [0.0, 0.0], "end": [1.0, 1.0], "n_points": 5, }, ) z, rows, xy = compute_trajectory_latent_path(dashboard_experiment, p) assert rows is None assert z.shape == (5, dashboard_experiment.z.shape[1]) # First and last in xy match interpolation endpoints (rounded). assert xy.shape == (5, 2) class TestRandomDatasetIndices: def test_returns_distinct_indices_in_range( self, dashboard_experiment: DashboardExperiment ) -> None: out = random_dataset_indices(dashboard_experiment, k=7) assert len(out) == 7 assert len(set(out)) == 7 n = int(dashboard_experiment.z.shape[0]) assert all(0 <= i < n for i in out) def test_clips_to_available( self, dashboard_experiment: DashboardExperiment ) -> None: n = int(dashboard_experiment.z.shape[0]) out = random_dataset_indices(dashboard_experiment, k=n + 100) assert len(out) == n class TestDefaultTrajectoryEndpointsXY: def test_endpoints_span_long_axis( self, dashboard_experiment: DashboardExperiment ) -> None: start, end = default_trajectory_endpoints_xy( dashboard_experiment, "UMAP1", "UMAP2" ) assert len(start) == 2 and len(end) == 2 # Endpoints should not coincide for real data. assert start != end def test_synthetic_tight_cluster_follows_pc1(self) -> None: # Build a minimal DashboardExperiment-like stub with a line in XY. xy = np.stack( [np.linspace(-10, 10, 50), np.zeros(50) + 0.01 * np.arange(50)], axis=1, ) stub = argparse.Namespace( plot_df=pd.DataFrame({"Ax": xy[:, 0], "Ay": xy[:, 1]}), ) start, end = default_trajectory_endpoints_xy(stub, "Ax", "Ay") # Long axis is roughly X; endpoints span near [-10, +10]. assert start[0] < 0 < end[0] or end[0] < 0 < start[0] class TestTrajectoryAnchorModeParams: def test_direct_mode_clamps_interpolation(self) -> None: mode, n_points, maxn, avgn = trajectory_anchor_mode_params( {"mode": "direct", "n_points": 100} ) assert mode == "direct" assert n_points == 20 assert maxn >= 2 and avgn >= 2 def test_graph_mode_clamps_anchor_count(self) -> None: mode, n_points, _, _ = trajectory_anchor_mode_params( {"mode": "graph", "n_points": 999} ) assert mode == "graph" assert n_points == 20 class TestDirectAnchorParticleIndicesPayload: def test_no_interp_is_straight_passthrough(self) -> None: pidx = direct_anchor_particle_indices_payload( anchor_indices=[3, 7, 11], interpolation_points=0, n_total=3 ) assert pidx == [3, 7, 11] def test_interpolated_fills_none_between_anchors(self) -> None: pidx = direct_anchor_particle_indices_payload( anchor_indices=[1, 2, 3], interpolation_points=2, n_total=7 ) # Anchors at positions 0, 3, 6; intermediate slots are None. assert pidx == [1, None, None, 2, None, None, 3] def test_total_mismatch_returns_none(self) -> None: assert ( direct_anchor_particle_indices_payload( anchor_indices=[1, 2, 3], interpolation_points=2, n_total=5 ) is None ) def test_too_few_anchors_returns_none(self) -> None: assert ( direct_anchor_particle_indices_payload( anchor_indices=[1], interpolation_points=2, n_total=3 ) is None ) class TestTrajectoryAnchorPayloadFromIndices: def test_direct_shape(self, dashboard_experiment: DashboardExperiment) -> None: payload = trajectory_anchor_payload_from_indices( dashboard_experiment, [0, 10, 20], "z0", "z1", mode="direct", n_points=2, ) assert payload["ok"] is True assert payload["mode"] == "direct" assert payload["anchor_indices"] == [0, 10, 20] assert "traj_particle_indices" in payload # direct pidx merged in class TestPlotDfRowsForDatasetIndices: def test_roundtrip_from_all_indices( self, dashboard_experiment: DashboardExperiment ) -> None: ds_ids = np.asarray(dashboard_experiment.all_indices[[1, 3, 5]], dtype=int) rows = plot_df_rows_for_dataset_indices(dashboard_experiment, ds_ids) assert sorted(rows) == [1, 3, 5] def test_empty_input_returns_empty( self, dashboard_experiment: DashboardExperiment ) -> None: assert ( plot_df_rows_for_dataset_indices( dashboard_experiment, np.asarray([], dtype=int) ) == [] ) # --------------------------------------------------------------------------- # preload.py: sampling, encoding, formatting helpers # --------------------------------------------------------------------------- class TestPreloadTimeHints: @pytest.mark.parametrize("cpus", [1, 2, 4, 8, 16, 64]) def test_bounds_are_ordered_and_positive(self, cpus: int) -> None: lo, hi = _preload_cache_time_estimate_bounds(cpus) assert 0 < lo <= hi assert hi >= 18 def test_format_singular_core(self) -> None: s = format_preload_cache_time_hint(1) assert s.endswith("1 core") def test_format_plural_cores_embeds_cpus(self) -> None: s = format_preload_cache_time_hint(8) assert s.endswith("8 cores") assert s.startswith("~") class TestStratifiedXYRowIndices: def test_count_is_bounded_and_unique(self) -> None: rng = np.random.default_rng(123) coords = rng.normal(size=(500, 2)) total_k = 200 picks = _stratified_xy_row_indices(coords, rng, total_k) assert len(picks) <= total_k assert all(0 <= i < 500 for i in picks) def test_empty_coords_returns_empty(self) -> None: rng = np.random.default_rng(0) assert _stratified_xy_row_indices(np.zeros((0, 2)), rng, total_k=10) == set() class TestSamplePlotDfRowsForPreload: def test_restrict_rows_returns_subset( self, dashboard_experiment: DashboardExperiment ) -> None: restrict = [0, 1, 2, 3, 4] rows, ds = sample_plot_df_rows_for_preload( dashboard_experiment, "UMAP1", "UMAP2", restrict_to_rows=restrict ) assert set(rows).issubset(set(restrict)) assert len(rows) == len(ds) def test_empty_restrict_returns_empty( self, dashboard_experiment: DashboardExperiment ) -> None: rows, ds = sample_plot_df_rows_for_preload( dashboard_experiment, "UMAP1", "UMAP2", restrict_to_rows=[] ) assert rows == [] and ds == [] class TestMontageBytes: def test_empty_returns_hint_png( self, dashboard_experiment: DashboardExperiment ) -> None: png = montage_bytes(dashboard_experiment, []) assert png[:8] == b"\x89PNG\r\n\x1a\n" def test_rows_returns_png(self, dashboard_experiment: DashboardExperiment) -> None: png = montage_bytes(dashboard_experiment, [0, 1, 2, 3]) assert png[:8] == b"\x89PNG\r\n\x1a\n" assert len(png) > 1000 # not a trivial image def test_too_many_rows_are_capped( self, dashboard_experiment: DashboardExperiment ) -> None: n = dashboard_experiment.z.shape[0] png_capped = montage_bytes(dashboard_experiment, list(range(min(n, 50)))) assert png_capped[:8] == b"\x89PNG\r\n\x1a\n" class TestParticleThumbnailB64FromRow: def test_returns_base64_jpeg( self, dashboard_experiment: DashboardExperiment ) -> None: b64 = particle_thumbnail_b64_from_row(dashboard_experiment, 0, max_side=48) assert isinstance(b64, str) and len(b64) > 0 raw = base64.standard_b64decode(b64) # JPEG magic (SOI marker). assert raw[:3] == b"\xff\xd8\xff" class TestEncodeParticleBatch: def test_matches_request_count( self, dashboard_experiment: DashboardExperiment ) -> None: e = dashboard_experiment global_idx = [int(e.all_indices[i]) for i in (0, 1, 2)] jpegs = encode_particle_batch(e.particles_path, e.datadir, global_idx, 48) assert len(jpegs) == 3 for b64 in jpegs: raw = base64.standard_b64decode(b64) assert raw[:3] == b"\xff\xd8\xff" class TestLoadPlotDfRowsFromPlotIndsFile: def test_empty_path_returns_empty( self, dashboard_experiment: DashboardExperiment ) -> None: assert load_plot_df_rows_from_plot_inds_file(dashboard_experiment, "") == [] assert load_plot_df_rows_from_plot_inds_file(dashboard_experiment, None) == [] def test_missing_file_returns_empty( self, dashboard_experiment: DashboardExperiment, tmp_path ) -> None: assert ( load_plot_df_rows_from_plot_inds_file( dashboard_experiment, str(tmp_path / "no_such.pkl") ) == [] ) def test_roundtrip_via_pickle( self, dashboard_experiment: DashboardExperiment, tmp_path ) -> None: e = dashboard_experiment wanted_ds = np.asarray(e.all_indices[[2, 4, 6]], dtype=int) pkl = tmp_path / "plot_inds.pkl" with open(pkl, "wb") as fh: pickle.dump(wanted_ds, fh) rows = load_plot_df_rows_from_plot_inds_file(e, str(pkl)) assert sorted(rows) == [2, 4, 6] # --------------------------------------------------------------------------- # context.py: discovery, caches, session routes, template helpers # --------------------------------------------------------------------------- ================================================ FILE: tests/test_dashboard_extended.py ================================================ """Extended dashboard tests (context, CLI, and extra API paths). Split from ``tests/test_dashboard.py`` to keep module size manageable. """ from __future__ import annotations import argparse import logging import os import pickle import matplotlib.pyplot as plt import numpy as np import pandas as pd import pytest import yaml from cryodrgn.commands import dashboard as dash_cli, train_vae from cryodrgn.dashboard import app as dash_app from cryodrgn.dashboard.app import _TRAJECTORY_INELIGIBLE_MSG from cryodrgn.dashboard.command_builder_cli_help import ( help_map_from_command_py, load_cli_help_maps, ) from cryodrgn.dashboard.command_builder_data import ( COMMAND_BUILDER_REQUIRED_FIELD_TITLES, COMMAND_BUILDER_SCHEMA, ) from cryodrgn.dashboard.context import ( EXP_CACHE, PRELOAD_CACHE, _abbrev_middle_token, _argv_four_command_lines, _cmd_argv_for_nav_display, _config_has_cryodrgn_cmd, _workdir_options, abbrev_middle, active_workdir, clear_experiment_caches, command_builder_template_kwargs, discover_cryodrgn_workdirs, epochs_for_workdir, resolve_epoch, ) from cryodrgn.dashboard.data import DashboardExperiment, list_z_epochs from cryodrgn.dashboard.explorer_volumes import ( _config_yaml_path, _is_drgnai_config, _mpl_retrim_png, _sorted_vol_mrc_paths, explorer_volumes_eligible, ) from cryodrgn.dashboard.plots import ( _continuous_series_stats, mpl_cmap_for_palette, normalize_continuous_palette, pair_grid_png, pair_grid_skeleton_placeholder_layout, ) from cryodrgn.dashboard.trajectory import ( _TRAJ_GRAPH_NEIGHBOR_CACHE, z_traj_to_savetxt_str, ) ANALYZE_EPOCH = 2 def _traj_flask_200_or_ineligible(r, experiment: DashboardExperiment) -> bool: """If ``explorer_volumes_eligible`` is true, require HTTP 200; else require 400 + standard error.""" if explorer_volumes_eligible(experiment): assert ( r.status_code == 200 ), f"{r.status_code}: {r.get_data(as_text=True)[:500]!r}" return True assert r.status_code == 400 err = (r.get_json() or {}).get("error") assert err == _TRAJECTORY_INELIGIBLE_MSG, err return False class TestConfigHasCryodrgnCmd: @pytest.mark.parametrize( "cfg,expected", [ ({"cmd": "cryodrgn train_vae ..."}, True), ({"cmd": ["cryodrgn", "train_vae", "..."]}, True), ({"cmd": "relion_refine"}, False), ({}, False), ({"cmd": None}, False), ("not a dict", False), ], ) def test_detects_cryodrgn(self, cfg: object, expected: bool) -> None: assert _config_has_cryodrgn_cmd(cfg) is expected class TestDiscoverCryodrgnWorkdirs: def test_only_returns_cryodrgn_workdirs(self, tmp_path) -> None: good = tmp_path / "run_vae" good.mkdir() (good / "config.yaml").write_text( yaml.safe_dump({"cmd": ["cryodrgn", "train_vae"]}) ) other_cmd = tmp_path / "relion_run" other_cmd.mkdir() (other_cmd / "config.yaml").write_text( yaml.safe_dump({"cmd": ["relion_refine"]}) ) no_cfg = tmp_path / "bare" no_cfg.mkdir() bad_yaml = tmp_path / "broken" bad_yaml.mkdir() (bad_yaml / "config.yaml").write_text(": : :\nnot valid") file_not_dir = tmp_path / "notdir.yaml" file_not_dir.write_text("cmd: cryodrgn train_vae") found = discover_cryodrgn_workdirs(str(tmp_path)) assert [os.path.basename(p) for p in found] == ["run_vae"] def test_nonexistent_cwd_returns_empty(self, tmp_path) -> None: assert discover_cryodrgn_workdirs(str(tmp_path / "no_such")) == [] class TestWorkdirOptions: def test_relative_labels(self, tmp_path) -> None: (tmp_path / "a").mkdir() (tmp_path / "b").mkdir() abs_a = str((tmp_path / "a").resolve()) abs_b = str((tmp_path / "b").resolve()) opts = _workdir_options([abs_a, abs_b], str(tmp_path.resolve())) assert opts[0]["value"] == abs_a assert opts[0]["label"] == "a" assert opts[1]["label"] == "b" class TestEpochsForWorkdir: def test_returns_analyzed_epochs_sorted(self, dashboard_workdir: str) -> None: # Re-fetch via helper; should reuse the cached list. epochs = epochs_for_workdir(dashboard_workdir) assert epochs == sorted(epochs) assert ANALYZE_EPOCH in epochs class TestAbbrevMiddle: def test_short_unchanged(self) -> None: assert abbrev_middle("hello", 30) == "hello" def test_long_uses_middle_ellipsis(self) -> None: s = "a" * 20 + "b" * 20 out = abbrev_middle(s, maxlen=20) assert len(out) == 20 assert "\u2026" in out assert out.startswith("a") assert out.endswith("b") def test_none_returns_empty(self) -> None: assert abbrev_middle(None) == "" def test_small_maxlen_truncates_plainly(self) -> None: assert abbrev_middle("abcdef", maxlen=3) == "abc" class TestAbbrevMiddleToken: def test_short_unchanged(self) -> None: assert _abbrev_middle_token("short") == "short" def test_long_has_ellipsis(self) -> None: s = "/" + "x" * 200 out = _abbrev_middle_token(s, maxlen=50) assert len(out) == 50 assert "\u2026" in out class TestCmdArgvForNavDisplay: def test_python_m_cryodrgn(self) -> None: assert _cmd_argv_for_nav_display( ["/usr/bin/python", "-m", "cryodrgn", "train_vae", "-o", "out"] ) == ["cryodrgn", "train_vae", "-o", "out"] def test_entrypoint_first(self) -> None: assert _cmd_argv_for_nav_display( ["/opt/envs/cdrgn/bin/cryodrgn", "train_vae", "-o", "out"] ) == ["cryodrgn", "train_vae", "-o", "out"] def test_python_wrapper_second(self) -> None: assert _cmd_argv_for_nav_display( ["/usr/bin/python", "/opt/envs/cdrgn/bin/cryodrgn", "analyze", "10"] ) == ["cryodrgn", "analyze", "10"] def test_empty_returns_empty(self) -> None: assert _cmd_argv_for_nav_display([]) == [] def test_unrecognised_is_unchanged(self) -> None: assert _cmd_argv_for_nav_display(["bash", "foo.sh"]) == ["bash", "foo.sh"] class TestArgvFourCommandLines: def test_empty(self) -> None: assert _argv_four_command_lines([]) == [] def test_single_token(self) -> None: assert _argv_four_command_lines(["cryodrgn"]) == ["cryodrgn"] def test_head_is_two_tokens(self) -> None: out = _argv_four_command_lines( ["cryodrgn", "train_vae", "particles.mrcs", "-o", "out", "--zdim", "8"] ) assert out[0] == "cryodrgn train_vae" # Remaining lines are non-empty and at most 3 more lines. assert 1 <= len(out) - 1 <= 3 def test_long_token_is_abbreviated(self) -> None: long_path = "/a/" + "x" * 300 out = _argv_four_command_lines(["cryodrgn", "train_vae", long_path]) # Abbreviated somewhere in the rendered argv. assert any("\u2026" in line for line in out) class TestClearExperimentCaches: def test_clears_all_three_caches( self, dashboard_experiment: DashboardExperiment ) -> None: EXP_CACHE[("x", 0, -1)] = dashboard_experiment PRELOAD_CACHE[(0, -1, "z0", "z1", None)] = ([1], ["img"], 0.1) _TRAJ_GRAPH_NEIGHBOR_CACHE[("wd", 0, 2, 2)] = ( np.zeros((1, 1), dtype=np.int64), np.zeros((1, 1), dtype=np.float64), ) clear_experiment_caches() assert not EXP_CACHE assert not PRELOAD_CACHE assert not _TRAJ_GRAPH_NEIGHBOR_CACHE class TestCommandBuilderTemplateKwargs: def test_no_experiment_uses_defaults(self) -> None: kw = command_builder_template_kwargs(None) assert kw["default_zdim"] == 8 assert kw["default_outdir_abinit"] == "abinit_run" assert kw["default_poses"] == "" assert "command_builder_schema" in kw assert "command_builder_required_field_titles" in kw def test_with_experiment_uses_config( self, dashboard_experiment: DashboardExperiment ) -> None: kw = command_builder_template_kwargs(dashboard_experiment) assert kw["default_zdim"] == int( dashboard_experiment.train_configs["model_args"]["zdim"] ) assert kw["default_outdir_abinit"].endswith("abinit_run") assert kw["default_outdir_train"].endswith("train_next") class TestActiveWorkdirAndResolveEpoch: def test_active_workdir_returns_dashboard_workdir( self, dashboard_workdir: str ) -> None: app = dash_app.create_app(workdir=dashboard_workdir) with app.test_request_context(): assert active_workdir(app) == dashboard_workdir assert resolve_epoch(app) == ANALYZE_EPOCH def test_no_workdir_returns_none(self) -> None: app = dash_app.create_app(workdir=None) with app.test_request_context(): assert active_workdir(app) is None # --------------------------------------------------------------------------- # plots.py: palettes and continuous-series stats # --------------------------------------------------------------------------- class TestNormalizeContinuousPalette: @pytest.mark.parametrize( "raw,expected", [ (None, "Viridis"), ("", "Viridis"), ("viridis", "Viridis"), ("TURBO", "Turbo"), (" Plasma ", "Plasma"), ("not_a_palette", "Viridis"), (123, "Viridis"), ], ) def test_cases(self, raw: object, expected: str) -> None: pal_raw = raw if (raw is None or isinstance(raw, str)) else str(raw) assert normalize_continuous_palette(pal_raw) == expected def test_mpl_cmap_for_palette(self) -> None: assert mpl_cmap_for_palette("Viridis") == "viridis" # Unknown falls back to viridis. assert mpl_cmap_for_palette("not_a_palette") == "viridis" class TestContinuousSeriesStats: def test_constant_series_has_finite_span(self) -> None: s = pd.Series([2.0, 2.0, 2.0]) _, cmin, cmax = _continuous_series_stats(s) assert cmin < cmax def test_all_nan_falls_back(self) -> None: s = pd.Series([np.nan, np.nan]) vals, cmin, cmax = _continuous_series_stats(s) assert cmin == 0.0 and cmax == 1.0 assert np.isnan(vals).all() def test_mixed_series_uses_extrema(self) -> None: s = pd.Series([1.0, np.nan, 3.0, 5.0]) _, cmin, cmax = _continuous_series_stats(s) assert cmin == 1.0 and cmax == 5.0 class TestPairGridHexAndSkeleton: def test_hex_style_is_png_and_deterministic( self, dashboard_experiment: DashboardExperiment ) -> None: png_a, cells_a = pair_grid_png( dashboard_experiment, lower_color_col="labels", diagonal_emb="pc", upper_style="hex", ) png_b, cells_b = pair_grid_png( dashboard_experiment, lower_color_col="labels", diagonal_emb="pc", upper_style="hex", ) assert png_a[:8] == b"\x89PNG\r\n\x1a\n" assert png_a == png_b assert cells_a == cells_b def test_placeholder_layout_shape(self) -> None: cells = pair_grid_skeleton_placeholder_layout(3) assert len(cells) == 9 for c in cells: assert {"x0", "y0", "x1", "y1"} <= set(c.keys()) def test_placeholder_zdim_zero_is_empty(self) -> None: assert pair_grid_skeleton_placeholder_layout(0) == [] # --------------------------------------------------------------------------- # explorer_volumes.py: helpers that don't require ChimeraX / CUDA # --------------------------------------------------------------------------- class TestIsDrgnaiConfig: def test_recognises_drgnai(self) -> None: assert _is_drgnai_config({"data_norm_mean": 0.0, "data_norm_std": 1.0}) def test_classic_config_is_false(self) -> None: assert not _is_drgnai_config({"cmd": ["cryodrgn", "train_vae"]}) class TestConfigYamlPath: def test_returns_yaml_when_present(self, dashboard_workdir: str) -> None: assert _config_yaml_path(dashboard_workdir).endswith("config.yaml") def test_falls_back_to_pkl(self, tmp_path) -> None: (tmp_path / "config.pkl").write_bytes(b"\x00") assert _config_yaml_path(str(tmp_path)).endswith("config.pkl") def test_missing_raises(self, tmp_path) -> None: with pytest.raises(FileNotFoundError): _config_yaml_path(str(tmp_path)) class TestSortedVolMrcPaths: def test_sorts_by_index_and_caps_count(self, tmp_path) -> None: for i in [10, 2, 5, 7]: (tmp_path / f"vol_{i:03d}.mrc").write_bytes(b"\x00") out = _sorted_vol_mrc_paths(str(tmp_path), 3) assert [os.path.basename(p) for p in out] == [ "vol_002.mrc", "vol_005.mrc", "vol_007.mrc", ] def test_insufficient_volumes_raises(self, tmp_path) -> None: (tmp_path / "vol_001.mrc").write_bytes(b"\x00") with pytest.raises(RuntimeError, match="Expected 5 volumes"): _sorted_vol_mrc_paths(str(tmp_path), 5) class TestExplorerVolumesEligible: def test_false_without_weights( self, dashboard_experiment: DashboardExperiment, monkeypatch: pytest.MonkeyPatch ) -> None: monkeypatch.setattr( "cryodrgn.dashboard.explorer_volumes.torch_cuda_available", lambda: True ) weight_path = os.path.join( dashboard_experiment.workdir, f"weights.{dashboard_experiment.epoch}.pkl" ) orig_isfile = os.path.isfile def fake_isfile(path: str) -> bool: if os.path.abspath(path) == os.path.abspath(weight_path): return False return orig_isfile(path) monkeypatch.setattr("os.path.isfile", fake_isfile) assert not explorer_volumes_eligible(dashboard_experiment) def test_true_with_weights_and_cuda( self, dashboard_experiment: DashboardExperiment, monkeypatch: pytest.MonkeyPatch, tmp_path, ) -> None: monkeypatch.setattr( "cryodrgn.dashboard.explorer_volumes.torch_cuda_available", lambda: True ) weight = os.path.join( dashboard_experiment.workdir, f"weights.{dashboard_experiment.epoch}.pkl" ) created = False if not os.path.exists(weight): with open(weight, "wb") as fh: fh.write(b"stub") created = True try: assert explorer_volumes_eligible(dashboard_experiment) finally: if created: os.remove(weight) def test_false_without_cuda( self, dashboard_experiment: DashboardExperiment, monkeypatch: pytest.MonkeyPatch ) -> None: monkeypatch.setattr( "cryodrgn.dashboard.explorer_volumes.torch_cuda_available", lambda: False ) assert not explorer_volumes_eligible(dashboard_experiment) class TestMplRetrimPng: def test_rewrites_png_in_place(self, tmp_path) -> None: fig, ax = plt.subplots(figsize=(3, 3)) ax.plot([0, 1], [0, 1]) p = tmp_path / "x.png" fig.savefig(p) plt.close(fig) before = p.read_bytes() assert before[:8] == b"\x89PNG\r\n\x1a\n" _mpl_retrim_png(str(p), dpi=80) after = p.read_bytes() assert after[:8] == b"\x89PNG\r\n\x1a\n" assert after != before # --------------------------------------------------------------------------- # data.py: list_z_epochs edge cases beyond the smoke check # --------------------------------------------------------------------------- class TestListZEpochs: def test_missing_workdir_returns_empty(self, tmp_path) -> None: assert list_z_epochs(str(tmp_path / "missing")) == [] def test_requires_matching_analyze_dir(self, tmp_path) -> None: # ``z.N.pkl`` without ``analyze.N/`` should be skipped. (tmp_path / "z.1.pkl").write_bytes(b"") (tmp_path / "z.2.pkl").write_bytes(b"") (tmp_path / "analyze.2").mkdir() assert list_z_epochs(str(tmp_path)) == [2] def test_multi_epoch_sorted(self, tmp_path) -> None: for ep in (5, 1, 3): (tmp_path / f"z.{ep}.pkl").write_bytes(b"") (tmp_path / f"analyze.{ep}").mkdir() assert list_z_epochs(str(tmp_path)) == [1, 3, 5] class TestDashboardExperimentExtras: def test_can_preview_particles_is_true( self, dashboard_experiment: DashboardExperiment ) -> None: assert dashboard_experiment.can_preview_particles is True def test_numeric_columns_exclude_index( self, dashboard_experiment: DashboardExperiment ) -> None: cols = dashboard_experiment.numeric_columns assert "index" not in cols assert "UMAP1" in cols and "PC1" in cols # --------------------------------------------------------------------------- # command_builder_data.py: schema / help drift guardrails # --------------------------------------------------------------------------- class TestCommandBuilderSchemaIntegrity: """Guard against drift between dashboard schema and real cryoDRGN CLIs.""" def test_schema_covers_all_four_commands(self) -> None: assert set(COMMAND_BUILDER_SCHEMA.keys()) == { "abinit", "train_vae", "train_nn", "train_dec", } @pytest.mark.parametrize("cmd", ["abinit", "train_vae", "train_nn", "train_dec"]) def test_arg_ids_are_unique(self, cmd: str) -> None: ids = [a["id"] for g in COMMAND_BUILDER_SCHEMA[cmd] for a in g["args"]] assert len(ids) == len(set(ids)), f"duplicate ids in {cmd!r}" @pytest.mark.parametrize("cmd", ["abinit", "train_vae", "train_nn", "train_dec"]) def test_every_cli_flag_has_help_entry(self, cmd: str) -> None: """Every ``--flag`` listed in the schema must exist in the CLI help map.""" help_map = load_cli_help_maps().get(cmd, {}) missing: list[str] = [] for group in COMMAND_BUILDER_SCHEMA[cmd]: for arg in group["args"]: if arg.get("w") == "no_amp": continue flags = arg.get("cli") or [] # At least one of the declared CLI tokens should exist in help. if flags and not any(c in help_map for c in flags): missing.append(f"{arg['id']}:{flags}") assert not missing, f"{cmd}: schema flags missing from argparse help: {missing}" class TestRequiredFieldTitles: def test_contains_expected_keys(self) -> None: expected = { "ab_particles", "ab_out", "ab_zdim", "vae_particles", "vae_out", "vae_poses", "vae_zdim", "nn_particles", "nn_out", "nn_poses", "dec_particles", "dec_out", "dec_poses", "dec_zdim", } assert expected <= set(COMMAND_BUILDER_REQUIRED_FIELD_TITLES.keys()) def test_all_values_nonempty(self) -> None: for k, v in COMMAND_BUILDER_REQUIRED_FIELD_TITLES.items(): assert isinstance(v, str) and v.strip(), f"empty help for {k}" class TestHelpMapFromCommandPy: def test_train_vae_has_common_flags(self) -> None: from pathlib import Path p = Path(train_vae.__file__) m = help_map_from_command_py(p) assert "-o" in m or "--outdir" in m assert "--zdim" in m assert "--poses" in m # --------------------------------------------------------------------------- # app.py: Flask error paths, session switching, and route table integrity # --------------------------------------------------------------------------- class TestFlaskErrorPaths: def test_scatter_bad_axis(self, flask_client) -> None: r = flask_client.get("/api/scatter?x=labels&y=notacolumn") assert r.status_code == 400 assert "error" in r.get_json() def test_scatter_bad_color(self, flask_client) -> None: r = flask_client.get("/api/scatter?x=UMAP1&y=UMAP2&color=bogus") assert r.status_code == 400 def test_scatter3d_bad_color(self, flask_client) -> None: r = flask_client.get("/api/scatter3d_z?x=z0&y=z1&z=z2&color=does_not_exist") assert r.status_code == 400 def test_latent3d_non_numeric_elev(self, flask_client) -> None: r = flask_client.get("/api/latent3d_preview.png?x=z0&y=z1&z=z2&elev=nope") assert r.status_code == 400 def test_preview_montage_non_integer_rows(self, flask_client) -> None: r = flask_client.get("/api/preview_montage?rows=0,foo,2") assert r.status_code == 400 def test_pairplot_missing_color_col(self, flask_client) -> None: r = flask_client.post("/api/pairplot", json={"diagonal_emb": "pc"}) assert r.status_code == 400 def test_pairplot_bogus_diagonal(self, flask_client) -> None: r = flask_client.post( "/api/pairplot", json={ "color_col": "labels", "diagonal_emb": "bogus", "upper_style": "scatter", }, ) assert r.status_code == 400 def test_pairplot_bogus_upper(self, flask_client) -> None: r = flask_client.post( "/api/pairplot", json={ "color_col": "labels", "diagonal_emb": "umap", "upper_style": "stack", }, ) assert r.status_code == 400 def test_pairplot_z_as_color_rejected(self, flask_client) -> None: r = flask_client.post( "/api/pairplot", json={"color_col": "z0", "diagonal_emb": "umap", "upper_style": "hex"}, ) assert r.status_code == 400 def test_save_selection_empty_rows(self, flask_client) -> None: r = flask_client.post("/api/save_selection", json={"rows": []}) assert r.status_code == 400 def test_save_selection_out_of_range(self, flask_client) -> None: r = flask_client.post("/api/save_selection", json={"rows": [0, 999999]}) assert r.status_code == 400 class TestTrajectoryImportAnchors: def test_import_happy_path( self, flask_client, dashboard_experiment: DashboardExperiment, tmp_path, ) -> None: anchors_file = tmp_path / "anchors.txt" anchors_file.write_text("0 5 10\n") r = flask_client.post( "/api/trajectory_import_anchors", json={ "server_path": str(anchors_file), "mode": "direct", "x": "z0", "y": "z1", "n_points": 2, }, ) if not _traj_flask_200_or_ineligible(r, dashboard_experiment): return js = r.get_json() assert js["ok"] is True assert js["anchor_indices"] == [0, 5, 10] def test_rejects_non_txt(self, flask_client, tmp_path) -> None: bad = tmp_path / "anchors.csv" bad.write_text("0,5,10") r = flask_client.post( "/api/trajectory_import_anchors", json={"server_path": str(bad), "mode": "direct", "x": "z0", "y": "z1"}, ) assert r.status_code == 400 def test_missing_file(self, flask_client, tmp_path) -> None: r = flask_client.post( "/api/trajectory_import_anchors", json={ "server_path": str(tmp_path / "missing.txt"), "mode": "direct", "x": "z0", "y": "z1", }, ) assert r.status_code == 400 def test_missing_path_field(self, flask_client) -> None: r = flask_client.post("/api/trajectory_import_anchors", json={}) assert r.status_code == 400 class TestListServerFiles: def test_lists_workdir_contents(self, flask_client) -> None: r = flask_client.get("/api/list_server_files") assert r.status_code == 200 js = r.get_json() assert js["ok"] is True assert "entries" in js def test_bad_dir_returns_400(self, flask_client, tmp_path) -> None: r = flask_client.get( "/api/list_server_files?dir=" + str(tmp_path / "does_not_exist") ) assert r.status_code == 400 class TestSaveZPath: def test_roundtrip( self, flask_client, tmp_path, dashboard_experiment: DashboardExperiment ) -> None: z_arr = np.arange(8, dtype=np.float64).reshape(2, 4) txt = z_traj_to_savetxt_str(z_arr) out_path = str(tmp_path / "z-path.txt") r = flask_client.post( "/api/trajectory_save_zpath", json={"z_path_txt": txt, "out_path": out_path}, ) if not _traj_flask_200_or_ineligible(r, dashboard_experiment): return assert os.path.isfile(out_path) loaded = np.loadtxt(out_path) np.testing.assert_allclose(loaded, z_arr) def test_non_string_txt_rejected(self, flask_client) -> None: r = flask_client.post( "/api/trajectory_save_zpath", json={"z_path_txt": 12345, "out_path": "x.txt"}, ) assert r.status_code == 400 class TestSaveSelectionRoundTrip: def test_pkl_roundtrip(self, flask_client, tmp_path) -> None: r = flask_client.post( "/api/save_selection", json={ "rows": [0, 1, 2, 3], "basename": "pytest_sel", "sel_dir": str(tmp_path), }, ) assert r.status_code == 200, r.get_json() js = r.get_json() assert js["ok"] is True assert os.path.isfile(js["path"]) with open(js["path"], "rb") as fh: saved = pickle.load(fh) assert saved.size == 4 class TestSavePairPlotPng: def test_writes_png(self, flask_client, tmp_path) -> None: r = flask_client.post( "/api/save_pairplot_png", json={ "color_col": "labels", "diagonal_emb": "pc", "upper_style": "scatter", "filename": "pytest_pairplot.png", }, ) assert r.status_code == 200 js = r.get_json() assert js["ok"] is True assert os.path.isfile(js["path"]) with open(js["path"], "rb") as fh: assert fh.read(8) == b"\x89PNG\r\n\x1a\n" class TestApiPreloadImages: def test_get_small_selection(self, flask_client) -> None: r = flask_client.get( "/api/preload_images?x=UMAP1&y=UMAP2&selected_rows=0,1,2,3" ) assert r.status_code == 200 js = r.get_json() assert len(js["rows"]) == len(js["images"]) def test_post_body(self, flask_client) -> None: r = flask_client.post( "/api/preload_images", json={"x": "UMAP1", "y": "UMAP2", "selected_rows": [0, 1, 2, 3]}, ) assert r.status_code == 200 js = r.get_json() assert len(js["rows"]) == len(js["images"]) def test_bad_selected_rows_rejected(self, flask_client) -> None: r = flask_client.post( "/api/preload_images", json={"selected_rows": ["bogus"]}, ) assert r.status_code == 400 class TestSetEpochEndpoint: def test_post_same_epoch_succeeds(self, flask_client) -> None: r = flask_client.post("/api/set_epoch", json={"epoch": ANALYZE_EPOCH}) assert r.status_code == 200 assert r.get_json() == {"ok": True, "epoch": ANALYZE_EPOCH} def test_invalid_epoch_is_400(self, flask_client) -> None: r = flask_client.post("/api/set_epoch", json={"epoch": 99999}) assert r.status_code == 400 def test_non_integer_epoch_is_400(self, flask_client) -> None: r = flask_client.post("/api/set_epoch", json={"epoch": "abc"}) assert r.status_code == 400 def test_missing_epoch_is_400(self, flask_client) -> None: r = flask_client.post("/api/set_epoch", json={}) assert r.status_code == 400 class TestSetWorkdirEndpoint: def test_invalid_workdir_rejected_by_default_app(self, flask_client) -> None: r = flask_client.post( "/api/set_workdir", json={"workdir": "/nope/does/not/exist"} ) assert r.status_code == 400 def test_clear_workdir_rejected_in_bound_mode(self, flask_client) -> None: # Server was started with a workdir, so clearing is not allowed. r = flask_client.post("/api/set_workdir", json={"workdir": ""}) assert r.status_code == 400 def test_valid_workdir_switch_in_builder_only_mode( self, dashboard_workdir: str ) -> None: app = dash_app.create_app(workdir=None) # Pretend the session discovered our fixture workdir. app.config["DASHBOARD_DISCOVERED_WORKDIRS"] = [dashboard_workdir] with app.test_client() as client: r = client.post("/api/set_workdir", json={"workdir": dashboard_workdir}) assert r.status_code == 200, r.get_json() js = r.get_json() assert js["ok"] is True assert js["workdir"] == dashboard_workdir def test_clear_in_builder_only_mode_succeeds(self, dashboard_workdir: str) -> None: app = dash_app.create_app(workdir=None) app.config["DASHBOARD_DISCOVERED_WORKDIRS"] = [dashboard_workdir] with app.test_client() as client: r = client.post("/api/set_workdir", json={"workdir": ""}) assert r.status_code == 200 class TestRoutesTableIntegrity: def test_every_entry_is_callable(self) -> None: for rule, view_func, methods in dash_app._ROUTES: assert callable(view_func), rule assert isinstance(methods, tuple) and methods def test_create_app_registers_every_route(self, dashboard_workdir: str) -> None: app = dash_app.create_app(workdir=dashboard_workdir) rules = {r.rule for r in app.url_map.iter_rules()} for rule, _func, _methods in dash_app._ROUTES: assert rule in rules, f"missing rule: {rule}" class TestIndexTemplateNavLinks: def test_index_has_expected_nav_links( self, flask_client, dashboard_experiment: DashboardExperiment ) -> None: r = flask_client.get("/") assert r.status_code == 200 body = r.get_data(as_text=True) for link in ( "/explorer", "/pairplot", "/latent-3d", "/command-builder", ): assert link in body, f"nav link {link!r} missing from /" if explorer_volumes_eligible(dashboard_experiment): assert "/trajectory" in body, "nav link '/trajectory' missing from /" else: assert "CUDA-enabled machine" in body assert "Trajectory creator" in body assert "/trajectory" not in body class TestCommandBuilderOnlyMode: def test_builder_only_index_renders(self, dashboard_workdir: str) -> None: app = dash_app.create_app(workdir=None) with app.test_client() as client: r = client.get("/") assert r.status_code == 200 r2 = client.get("/command-builder") assert r2.status_code == 200 def test_builder_only_explorer_redirects_home(self) -> None: app = dash_app.create_app(workdir=None) with app.test_client() as client: r = client.get("/explorer", follow_redirects=False) assert r.status_code == 302 assert r.headers["Location"].endswith("/") # --------------------------------------------------------------------------- # commands/dashboard.py: CLI argument parsing + ``main`` guard # --------------------------------------------------------------------------- class TestDashboardCLI: @staticmethod def _parse(argv: list[str]) -> argparse.Namespace: parser = argparse.ArgumentParser() dash_cli.add_args(parser) return parser.parse_args(argv) def test_parses_minimal_args(self) -> None: ns = self._parse([]) assert ns.outdir is None assert ns.epoch == -1 assert ns.kmeans == -1 assert ns.port == 5050 assert ns.cpus == 4 assert ns.verbose == 0 assert ns.command_builder is False assert ns.particle_selection is False def test_parses_with_outdir(self) -> None: ns = self._parse(["/tmp/some_run", "--epoch", "3", "--kmeans", "5"]) assert ns.outdir.endswith("some_run") assert ns.epoch == 3 assert ns.kmeans == 5 def test_view_flag_aliases(self) -> None: ns = self._parse(["--filter"]) assert ns.particle_selection is True def test_verbose_count_levels(self) -> None: assert self._parse(["-v"]).verbose == 1 assert self._parse(["-vv"]).verbose == 2 assert self._parse(["-vvv"]).verbose == 3 def test_view_flags_are_mutually_exclusive(self) -> None: parser = argparse.ArgumentParser() dash_cli.add_args(parser) with pytest.raises(SystemExit): parser.parse_args(["--pair-grid", "--command-builder"]) def test_filter_max_points_sets_env(self, monkeypatch: pytest.MonkeyPatch) -> None: monkeypatch.delenv("CRYODRGN_DASHBOARD_FILTER_MAX_POINTS", raising=False) monkeypatch.setattr(dash_app, "run_server", lambda **kw: None) ns = self._parse( ["--filter-max", "123000", "--no-browser", "--command-builder"] ) dash_cli.main(ns) assert os.environ.get("CRYODRGN_DASHBOARD_FILTER_MAX_POINTS") == "123000" def test_builder_only_with_experiment_view_raises( self, monkeypatch: pytest.MonkeyPatch ) -> None: monkeypatch.setattr(dash_app, "run_server", lambda **kw: None) ns = self._parse(["--particle-selection", "--no-browser"]) with pytest.raises(ValueError, match="need an output directory"): dash_cli.main(ns) def test_builder_only_with_command_builder_ok( self, monkeypatch: pytest.MonkeyPatch ) -> None: called = {} def fake_run_server(**kwargs) -> None: called.update(kwargs) monkeypatch.setattr(dash_app, "run_server", fake_run_server) ns = self._parse(["--command-builder", "--no-browser"]) dash_cli.main(ns) assert called["workdir"] is None assert called["port"] == 5050 def test_main_invokes_run_server_with_outdir( self, monkeypatch: pytest.MonkeyPatch, dashboard_workdir: str, ) -> None: called = {} def fake_run_server(**kwargs) -> None: called.update(kwargs) monkeypatch.setattr(dash_app, "run_server", fake_run_server) ns = self._parse([dashboard_workdir, "--no-browser"]) dash_cli.main(ns) assert called["workdir"] == dashboard_workdir assert called["epoch"] == -1 def test_main_configures_logging_from_verbose( self, monkeypatch: pytest.MonkeyPatch ) -> None: called = {} def fake_cfg(verbosity: int) -> None: called["verbosity"] = verbosity monkeypatch.setattr(dash_cli, "_configure_dashboard_logging", fake_cfg) monkeypatch.setattr(dash_app, "run_server", lambda **kw: None) ns = self._parse(["--command-builder", "--no-browser", "-vv"]) dash_cli.main(ns) assert called["verbosity"] == 2 def test_default_logging_suppresses_werkzeug_internal(self) -> None: dash_cli._configure_dashboard_logging(0) assert ( logging.getLogger("werkzeug._internal").getEffectiveLevel() >= logging.WARNING ) ================================================ FILE: tests/test_dataset.py ================================================ import pytest import os import numpy as np from torch.utils.data.sampler import BatchSampler, RandomSampler from torch.utils.data import DataLoader from cryodrgn.dataset import DataShuffler, ImageDataset, TiltSeriesData, make_dataloader from cryodrgn.utils import load_pkl @pytest.mark.parametrize("particles", ["hand"], indirect=True) def test_particles(particles): # compare data for some random indices against data generated from known # correct values after normalization/fft/symmetrization etc. dataset = ImageDataset(mrcfile=particles.path, invert_data=True) indices = np.array([43, 12, 53, 64, 31, 56, 75, 63, 27, 62, 96]) particles_arr = dataset[indices]["y"].cpu().numpy() # the tolerance (atol) of 1e-5 accounts for minor fft differences between # numpy fft (legacy) and torch fft comp_file = os.path.join(pytest.DATADIR, "hand_11_particles.npy") assert np.allclose(np.load(comp_file), particles_arr, atol=1e-5) @pytest.mark.parametrize( "particles, indices", [ ("hand", None), ("hand-tilt", None), ("toy.mrcs", None), ("toy.mrcs", "first-100"), ("toy.mrcs", "random-100"), ("toy.txt", None), ("toy.txt", "random-100"), ("toy.star", None), ("toy.star", "random-100"), ("tilts.star", None), ], indirect=True, ) class TestImageDatasetLoading: # 11 is a useful number to test as it is 1 mod 100 and 1 mod 1000 # lots of edge cases with numpy and torch arrays when a dimension is of length one! @pytest.mark.parametrize("batch_size", [7, 11, 20, 43]) def test_loading_slow(self, particles, indices, batch_size): ind = None if indices.path is None else load_pkl(indices.path) dataset = ImageDataset(mrcfile=particles.path, ind=ind) data_loader = make_dataloader(dataset, batch_size=batch_size, shuffle=True) for i, minibatch in enumerate(data_loader): assert isinstance(minibatch, dict) assert {"y", "index"}.issubset(minibatch.keys()) # We have 100 particles. For all but the last iteration * # for all but the last iteration (100//7 = 14), we'll have 7 images each if i < (dataset.N // batch_size): assert minibatch["y"].shape == (batch_size, dataset.D, dataset.D) assert minibatch["index"].shape == (batch_size,) # and 100 % 7 = 2 for the very last one else: assert minibatch["y"].shape == ( dataset.N % batch_size, dataset.D, dataset.D, ) assert minibatch["index"].shape == (dataset.N % batch_size,) @pytest.mark.parametrize("batch_size", [11, 25, 61]) def test_loading_fast(self, particles, indices, batch_size): ind = None if indices.path is None else load_pkl(indices.path) dataset = ImageDataset(mrcfile=particles.path, ind=ind) # A faster way to load is to use BatchSampler with RandomSampler # see https://stackoverflow.com/questions/61458305 data_loader = DataLoader( dataset, sampler=BatchSampler( RandomSampler(dataset), batch_size=batch_size, drop_last=False, # Or SequentialSampler ), batch_size=None, # Do not let torch add a new batch dimension at the front ) # minibatch is a list of (particles, tilt, indices) for i, minibatch in enumerate(data_loader): assert isinstance(minibatch, dict) assert {"y", "index"}.issubset(minibatch.keys()) # We have 100 particles. For all but the last iteration * # for all but the last iteration (100//7 = 14), we'll have 7 images each if i < (dataset.N // batch_size): assert minibatch["y"].shape == (batch_size, dataset.D, dataset.D) assert minibatch["index"].shape == (batch_size,) # and 100 % 7 = 2 for the very last one else: assert minibatch["y"].shape == ( dataset.N % batch_size, dataset.D, dataset.D, ) assert minibatch["index"].shape == (dataset.N % batch_size,) @pytest.mark.parametrize( "particles, indices", [ ("tilts.star", None), ("tilts.star", "just-5"), ], indirect=True, ) @pytest.mark.parametrize("ntilts", [2, 5, 10]) class TestTiltSeriesLoading: @pytest.mark.parametrize("batch_size", [3, 5, 8]) def test_loading_slow(self, particles, indices, ntilts, batch_size): pt_ind = None if indices.path is None else load_pkl(indices.path) if pt_ind is None: ind = None else: pt, tp = TiltSeriesData.parse_particle_tilt(particles.path) ind = TiltSeriesData.particles_to_tilts(pt, pt_ind) dataset = TiltSeriesData(tiltstar=particles.path, ntilts=ntilts, ind=ind) data_loader = make_dataloader(dataset, batch_size=batch_size, shuffle=True) # minibatch is a list of (particles, tilt, indices) for i, minibatch in enumerate(data_loader): assert isinstance(minibatch, dict) assert {"y", "index"}.issubset(minibatch.keys()) # We have 100 particles. For all but the last iteration * # for all but the last iteration (100//7 = 14), we'll have 7 images each if i < (dataset.Np // batch_size): assert minibatch["y"].shape == ( batch_size * ntilts, dataset.D, dataset.D, ) assert minibatch["tilt_index"].shape == (batch_size * ntilts,) assert minibatch["index"].shape == (batch_size,) # and 100 % 7 = 2 for the very last one else: assert minibatch["y"].shape == ( (dataset.Np % batch_size) * ntilts, dataset.D, dataset.D, ) assert minibatch["tilt_index"].shape == ( (dataset.Np % batch_size) * ntilts, ) assert minibatch["index"].shape == (dataset.Np % batch_size,) @pytest.mark.parametrize( "particles, indices", [ ("hand", None), ("hand-tilt", None), ("toy.mrcs", None), pytest.param( "toy.mrcs", "random-100", marks=pytest.mark.xfail(raises=NotImplementedError), ), ("toy.txt", None), ("toy.star", None), ("tilts.star", None), ], indirect=True, ) @pytest.mark.parametrize( "batch_size, buffer_size", [ (5, 20), (10, 40), (27, 81), pytest.param( 40, 10, marks=pytest.mark.xfail(reason="buffer must be 0 mod batch") ), ], ) def test_data_shuffler(particles, indices, batch_size, buffer_size): ind = None if indices.path is None else load_pkl(indices.path) dataset = ImageDataset(mrcfile=particles.path, ind=ind) data_loader = DataShuffler(dataset, batch_size=batch_size, buffer_size=buffer_size) # minibatch is a list of (particles, tilt, indices) epoch1_indices, epoch2_indices = list(), list() for i, minibatch in enumerate(data_loader): assert isinstance(minibatch, dict) assert {"y", "index"}.issubset(minibatch.keys()) assert minibatch["y"].shape == (batch_size, dataset.D, dataset.D) assert minibatch["index"].shape == (batch_size,) epoch1_indices.append(minibatch["index"]) for i, minibatch in enumerate(data_loader): epoch2_indices.append(minibatch["index"]) epoch1_indices = np.concatenate(epoch1_indices) epoch2_indices = np.concatenate(epoch2_indices) N = len(epoch1_indices) # epochs should have all the indices exactly once assert sorted(epoch1_indices) == list(range(N)), epoch1_indices assert sorted(epoch2_indices) == list(range(N)), epoch2_indices # epochs should be shuffled differently assert any(epoch1_indices != epoch2_indices), epoch1_indices ================================================ FILE: tests/test_direct_traversal.py ================================================ import pytest import os import numpy as np from cryodrgn.utils import run_command def test_fidelity_small(tmpdir): in_file = os.path.join(pytest.DATADIR, "zvals_het-2_1k.pkl") out_file = os.path.join(tmpdir, "path.txt") out, err = run_command( f"cryodrgn direct_traversal {in_file} --anchors 77 333 -o {out_file}" ) assert err == "" path = np.loadtxt(out_file) assert np.allclose( path, np.array( [ [-2.08011341, -0.1485731], [-1.96137881, -0.14291579], [-1.84264421, -0.13725847], [-1.72390962, -0.13160115], [-1.60517502, -0.12594384], [-1.48644042, -0.12028652], ] ), ) def test_fidelity_big(tmpdir): in_file = os.path.join(pytest.DATADIR, "zvals_het-8_4k.pkl") out_file = os.path.join(tmpdir, "path2.txt") out, err = run_command( f"cryodrgn direct_traversal {in_file} --anchors 1099 4001 -o {out_file}" ) assert err == "" path = np.loadtxt(out_file) assert round((path @ path.T).sum(), 5) == 185.24840 ================================================ FILE: tests/test_downsample.py ================================================ """Unit testing of the `cryodrgn downsample` command.""" import pytest import os import shutil import argparse import torch import numpy as np from cryodrgn.source import ImageSource from cryodrgn.commands import downsample from cryodrgn.utils import load_pkl from cryodrgn.mrcfile import parse_mrc, write_mrc from cryodrgn.starfile import parse_star, write_star @pytest.mark.parametrize( "particles, datadir, indices", [ ("toy.mrcs", None, None), ("toy.mrcs", None, "just-5"), ("toy.txt", None, None), ("toy.txt", None, "just-5"), ("toy.star-13", "default-datadir", None), ("toy.star-13", "default-datadir", "just-4"), ("toydatadir.star", "toy", None), ("relion31.v2.star", None, None), ], indirect=True, ids=[ "toy.mrcs_no.ind", "toy.mrcs_5.indices", "toy.txt_no.ind", "toy.txt_5.indices", "toy.star-13_no.ind", "toy.star-13_just-4.indices", "toydatadir.star_no.ind", "relion31.v2.star_no.ind", ], ) class TestDownsampleToMRCS: """Downsampling various image stack formats to .mrcs-formatted stacks.""" @pytest.mark.parametrize( "downsample_dim", [ 28, pytest.param( 15, marks=pytest.mark.xfail(raises=ValueError, reason="odd box size"), ), 10, ], ) def test_downsample(self, tmpdir, particles, datadir, indices, downsample_dim): use_ind = load_pkl(indices.path) if indices.path is not None else None in_imgs = ImageSource.from_file( particles.path, datadir=datadir.path, lazy=False, indices=use_ind ).images() out_mrcs = os.path.join(tmpdir, "downsampled.mrcs") parser = argparse.ArgumentParser() downsample.add_args(parser) args = [ particles.path, "-D", str(downsample_dim), # downsampled from 30x30 "--datadir", datadir.path, # If specified, prefixed to each _rlnImageName in starfile "-o", out_mrcs, ] if indices.path is not None: args += ["--ind", indices.path] downsample.main(parser.parse_args(args)) out_imgs = ImageSource.from_file(out_mrcs, lazy=False).images() assert isinstance(out_imgs, torch.Tensor) assert out_imgs.shape == (in_imgs.shape[0], downsample_dim, downsample_dim) assert np.isclose(in_imgs.sum(), out_imgs.sum()) @pytest.mark.parametrize("downsample_dim, chunk_size", [(8, 5), (12, 6), (16, 8)]) def test_downsample_with_chunks( self, tmpdir, particles, datadir, downsample_dim, chunk_size, indices ): out_mrcs = os.path.join(tmpdir, "downsampled.mrcs") use_ind = load_pkl(indices.path) if indices.path is not None else None in_imgs = ImageSource.from_file( particles.path, datadir=datadir.path, lazy=False, indices=use_ind ).images() parser = argparse.ArgumentParser() downsample.add_args(parser) args = [ particles.path, "-D", str(downsample_dim), "--datadir", datadir.path, # If specified, prefixed to each _rlnImageName in starfile "--chunk", str(chunk_size), "-o", out_mrcs, ] if indices.path is not None: args += ["--ind", indices.path] downsample.main(parser.parse_args(args)) assert ImageSource.from_file( out_mrcs.replace(".mrcs", ".txt"), lazy=False ).shape == (in_imgs.shape[0], downsample_dim, downsample_dim) for i in range((in_imgs.shape[0] // chunk_size) + 4): if i < (in_imgs.shape[0] // chunk_size): assert ImageSource.from_file( out_mrcs.replace(".mrcs", f".{i}.mrcs") ).shape == ( chunk_size, downsample_dim, downsample_dim, ) elif ( i == (in_imgs.shape[0] // chunk_size) and in_imgs.shape[0] % chunk_size ): assert ImageSource.from_file( out_mrcs.replace(".mrcs", f".{i}.mrcs") ).shape == ( in_imgs.shape[0] % chunk_size, downsample_dim, downsample_dim, ) else: assert not os.path.exists(out_mrcs.replace(".mrcs", f".{i}.mrcs")) @pytest.mark.parametrize( "particles, datadir, threads", [("toydatadir.star", "toy", 1), ("relion5.star", "toy", 2)], indirect=["particles", "datadir"], ids=["toydatadir.star_1thread", "relion5.star_2threads"], ) @pytest.mark.parametrize( "outdir", ["downsampled", None], ids=["with-outdir", "wo-outdir"] ) @pytest.mark.parametrize("downsample_dim", [16, 8]) def test_downsample_starout( tmpdir, particles, datadir, outdir, downsample_dim, threads ): """Downsampling a .star image stack to another .star image stack.""" in_imgs = ImageSource.from_file( particles.path, datadir=datadir.path, lazy=False ).images() out_star = os.path.join(tmpdir, "downsampled.star") parser = argparse.ArgumentParser() downsample.add_args(parser) args = [ particles.path, "-D", str(downsample_dim), "--datadir", datadir.path, # If specified, prefixed to each _rlnImageName in starfile "-o", out_star, "--max-threads", str(threads), ] if outdir is not None: outpath = os.path.join( tmpdir, f"{particles.label}_{datadir.label}.{downsample_dim}" ) args += ["--outdir", outpath] else: outpath = None downsample.main(parser.parse_args(args)) out_imgs = ImageSource.from_file(out_star, datadir=outpath, lazy=False).images() assert out_imgs.shape == (in_imgs.shape[0], downsample_dim, downsample_dim) assert np.isclose(in_imgs.sum(), out_imgs.sum()) @pytest.mark.parametrize("particles", ["toy.txt"], indirect=True) @pytest.mark.parametrize( "outdir", ["downsampled", None], ids=["with-outdir", "wo-outdir"] ) @pytest.mark.parametrize("downsample_dim", [16, 8]) def test_downsample_txtout(tmpdir, particles, outdir, downsample_dim): """Downsampling a .txt image stack to another .txt image stack.""" in_imgs = ImageSource.from_file(particles.path, lazy=False).images() out_txt = os.path.join(tmpdir, "downsampled.txt") parser = argparse.ArgumentParser() downsample.add_args(parser) args = [ particles.path, "-D", str(downsample_dim), "-o", out_txt, ] if outdir is not None: outpath = os.path.join(tmpdir, f"{particles.label}.{downsample_dim}") args += ["--outdir", outpath] downsample.main(parser.parse_args(args)) out_imgs = ImageSource.from_file(out_txt, lazy=False).images() if outdir is not None: assert os.path.isdir(outpath) assert out_imgs.shape == (in_imgs.shape[0], downsample_dim, downsample_dim) assert np.isclose(in_imgs.sum(), out_imgs.sum()) @pytest.mark.parametrize( "particles, datadir", [("toydatadir.star", "toy")], indirect=True ) @pytest.mark.parametrize( "newdatadir", [False, True], ids=["without-newdir", "with-newdir"] ) def test_difficult_directory(tmpdir, particles, datadir, newdatadir): """Create a hard .star file setup with colliding file names between subfolders.""" newdir = os.path.join(tmpdir, "toy-new") if newdatadir else tmpdir newdatadir_path = newdir if newdatadir else None xdir = os.path.join(newdir, "particles_x") ydir = os.path.join(newdir, "particles_y") os.makedirs(xdir, exist_ok=True) os.makedirs(ydir, exist_ok=True) shutil.copy(os.path.join(datadir.path, "toy_images_a.mrcs"), xdir) shutil.copy(os.path.join(datadir.path, "toy_images_b.mrcs"), xdir) shutil.copy(os.path.join(datadir.path, "toy_images_a.mrcs"), ydir) ymrcs, yheader = parse_mrc(os.path.join(ydir, "toy_images_a.mrcs")) write_mrc(os.path.join(ydir, "toy_images_a.mrcs"), ymrcs * -1, yheader) newstar, newoptics = parse_star(particles.path) new_imgnames = list() for i, imgname in enumerate(newstar["_rlnImageName"]): idx, filename = imgname.split("@") if filename == "toy_images_a.mrcs": if np.random.random() < 0.3: newfile = os.path.join("particles_y", "toy_images_a.mrcs") else: newfile = os.path.join("particles_x", "toy_images_a.mrcs") elif filename == "toy_images_b.mrcs": newfile = os.path.join("particles_x", "toy_images_b.mrcs") else: raise ValueError(filename) new_imgnames.append("@".join([idx, newfile])) newstar["_rlnImageName"] = new_imgnames newstarfile = os.path.join(tmpdir, "new-stack.star") write_star(newstarfile, newstar, newoptics) src = ImageSource.from_file(newstarfile, datadir=newdatadir_path, lazy=False) assert src.shape == (1000, 30, 30) out_star = os.path.join(tmpdir, "downsampled.star") parser = argparse.ArgumentParser() downsample.add_args(parser) newoutdir = os.path.join(tmpdir, "downsampled") args = [newstarfile, "-D", "12", "-o", out_star, "--outdir", newoutdir] if newdatadir: args += ["--datadir", newdir] downsample.main(parser.parse_args(args)) in_imgs = src.images() out_imgs = ImageSource.from_file(out_star, datadir=newoutdir, lazy=False).images() assert out_imgs.shape == (src.n, 12, 12) assert np.isclose(in_imgs.sum(), out_imgs.sum()) ================================================ FILE: tests/test_entropy.py ================================================ import torch from cryodrgn import lie_tools def test_so3_entropy(): entropy = lie_tools.so3_entropy( w_eps=torch.stack( [torch.tensor([-0.46, -1.54, -1.96]), torch.tensor([1.0, 1.0, 1.0])] ), std=torch.stack( [torch.tensor([2.3407, 1.0999, 1.2962]), torch.tensor([1.0, 1.0, 1.0])] ), ) assert torch.allclose(entropy, torch.tensor([5.3786, 3.9993])) ================================================ FILE: tests/test_eval_images.py ================================================ import pytest import os import argparse from cryodrgn.commands import eval_images @pytest.mark.parametrize( "particles, poses, weights, configs", [("hand", "hand-rot", "het", "het"), ("hand", "hand-poses", "het", "het")], indirect=True, ) def test_invert_contrast(tmpdir, particles, poses, weights, configs): args = eval_images.add_args(argparse.ArgumentParser()).parse_args( [ particles.path, weights.path, "--config", configs.path, "-o", os.path.join(tmpdir, "out_eval_images_losses.pkl"), "--out-z", os.path.join(tmpdir, "out_eval_images_z.pkl"), "--poses", poses.path, "--log-interval", "1", "--verbose", ] ) eval_images.main(args) ================================================ FILE: tests/test_fft.py ================================================ import numpy as np import numpy.fft import torch import torch.fft img_np = np.random.random((100, 32, 32)) img_torch = torch.tensor(img_np) def test_fft2(): assert np.allclose(torch.fft.fft2(img_torch).cpu().numpy(), numpy.fft.fft2(img_np)) def test_fftn(): assert np.allclose(torch.fft.fftn(img_torch).cpu().numpy(), numpy.fft.fftn(img_np)) def test_ifftn(): assert np.allclose( torch.fft.ifftn(img_torch).cpu().numpy(), numpy.fft.ifftn(img_np) ) def test_fftshift(): assert np.allclose( torch.fft.fftshift(img_torch, dim=(-1, -2)).cpu().numpy(), numpy.fft.fftshift(img_np, axes=(-1, -2)), ) def test_ifftshift(): assert np.allclose( torch.fft.ifftshift(img_torch, dim=(-1, -2)).cpu().numpy(), numpy.fft.ifftshift(img_np, axes=(-1, -2)), ) ================================================ FILE: tests/test_filter_mrcs.py ================================================ import pytest import os import argparse import numpy as np import torch from cryodrgn.source import ImageSource from cryodrgn.commands_utils import filter_mrcs from cryodrgn.utils import save_pkl @pytest.mark.parametrize("particles", ["toy.mrcs", "hand"], indirect=True) @pytest.mark.parametrize("ind_size", [0.02, 0.05, 0.25]) @pytest.mark.parametrize("random_seed", [88, 99]) def test_filter_mrcs(tmpdir, particles, ind_size, random_seed): mrcs_data = ImageSource.from_file(particles.path).images() ind_n = int(mrcs_data.shape[0] * ind_size) + 1 np.random.seed(random_seed) indices = np.random.randint(0, mrcs_data.shape[0], size=ind_n) test_lbl = "-".join( [particles.label, str(ind_n), str(ind_size)[2:], str(random_seed)] ) ind_fl = os.path.join(tmpdir, f"random-indices_{test_lbl}.pkl") save_pkl(indices, ind_fl) out_fl = os.path.join(tmpdir, f"projections-filtered_{test_lbl}.mrc") args = argparse.ArgumentParser() filter_mrcs.add_args(args) filter_mrcs.main(args.parse_args([particles.path, "--ind", ind_fl, "-o", out_fl])) new_data = ImageSource.from_file(out_fl).images() assert torch.allclose(new_data[:], mrcs_data[indices]) ================================================ FILE: tests/test_filter_pkl.py ================================================ import pytest import os import argparse import numpy as np from cryodrgn.commands_utils import filter_pkl, concat_pkls from cryodrgn.utils import load_pkl, save_pkl @pytest.mark.parametrize("total_size", [100, 1000]) @pytest.mark.parametrize("ind_size", [10, 20, 80]) @pytest.mark.parametrize("selected_size", [4.2, 6.1]) @pytest.mark.parametrize("random_seed", [88, 99]) def test_select_clusters(tmpdir, total_size, ind_size, selected_size, random_seed): np.random.seed(random_seed) indices = np.random.randint(ind_size, size=total_size) test_lbl = "-".join( [str(total_size), str(ind_size), str(selected_size), str(random_seed)] ) ind_fl = os.path.join(tmpdir, f"indices_{test_lbl}.pik") save_pkl(indices, ind_fl) # 42 selected 0-indexed positions in [0, 99] selected_positions = np.random.randint( total_size, size=int(selected_size * ind_size) ) sel_fl = os.path.join(tmpdir, f"selected-positions_{test_lbl}.pik") save_pkl(selected_positions, sel_fl) out_fl = os.path.join(tmpdir, f"filtered-indices_{test_lbl}.pkl") parser = argparse.ArgumentParser() filter_pkl.add_args(parser) args = parser.parse_args([ind_fl, "--ind", sel_fl, "-o", out_fl]) filter_pkl.main(args) # Indices values corresponding to the selected positions x = load_pkl(out_fl) assert np.allclose(x, indices[selected_positions]) @pytest.mark.parametrize("ctf", ["CTF-Test"], indirect=True) @pytest.mark.parametrize( "ind1, ind2", [([13, 21, 71], [1, 2, 3]), ([5, 10, 15], [4, 5, 6])] ) def test_filter_ctf_pkl(tmpdir, ctf, ind1, ind2): ind1_fl = os.path.join(tmpdir, "ind1.pkl") save_pkl(ind1, ind1_fl) ind2_fl = os.path.join(tmpdir, "ind2.pkl") save_pkl(ind2, ind2_fl) out_pkl1 = os.path.join(tmpdir, "filtered-ctf1.pkl") out_pkl2 = os.path.join(tmpdir, "filtered-ctf2.pkl") parser = argparse.ArgumentParser() filter_pkl.add_args(parser) args = parser.parse_args([ctf.path, "--ind", ind1_fl, "-o", out_pkl1]) filter_pkl.main(args) args = parser.parse_args([ctf.path, "--ind", ind2_fl, "-o", out_pkl2]) filter_pkl.main(args) ctf_params = load_pkl(ctf.path) x1, x2 = load_pkl(out_pkl1), load_pkl(out_pkl2) assert isinstance(x1, np.ndarray) assert x1.shape == (len(ind1), ctf_params.shape[1]) assert isinstance(x2, np.ndarray) assert x2.shape == (len(ind2), ctf_params.shape[1]) concat_pkl = os.path.join(tmpdir, "concat-ctf.pkl") parser = argparse.ArgumentParser() concat_pkls.add_args(parser) args = parser.parse_args([out_pkl1, out_pkl2, "-o", concat_pkl]) concat_pkls.main(args) x = load_pkl(concat_pkl) assert isinstance(x, np.ndarray) assert x.shape == (len(ind1) + len(ind2), ctf_params.shape[1]) assert np.allclose(x, np.concatenate([x1, x2])) @pytest.mark.parametrize("poses", ["toy-poses"], indirect=True) @pytest.mark.parametrize( "ind1, ind2", [([10, 20, 80], [1, 2, 3]), ([5, 10, 15], [4, 5, 6])] ) def test_filter_pose_pkl(tmpdir, poses, ind1, ind2): ind1_fl = os.path.join(tmpdir, "ind1.pkl") save_pkl(ind1, ind1_fl) ind2_fl = os.path.join(tmpdir, "ind2.pkl") save_pkl(ind2, ind2_fl) out_pkl1 = os.path.join(tmpdir, "filtered-pose1.pkl") out_pkl2 = os.path.join(tmpdir, "filtered-pose2.pkl") parser = argparse.ArgumentParser() filter_pkl.add_args(parser) args = parser.parse_args([poses.path, "--ind", ind1_fl, "-o", out_pkl1]) filter_pkl.main(args) args = parser.parse_args([poses.path, "--ind", ind2_fl, "-o", out_pkl2]) filter_pkl.main(args) x1, x2 = load_pkl(out_pkl1), load_pkl(out_pkl2) assert isinstance(x1, tuple) assert len(x1) == 2 assert x1[0].shape == (len(ind1), 3, 3) assert x1[1].shape == (len(ind1), 2) assert isinstance(x2, tuple) assert len(x2) == 2 assert x2[0].shape == (len(ind2), 3, 3) assert x2[1].shape == (len(ind2), 2) concat_pkl = os.path.join(tmpdir, "concat-pose.pkl") parser = argparse.ArgumentParser() concat_pkls.add_args(parser) args = parser.parse_args([out_pkl1, out_pkl2, "-o", concat_pkl]) concat_pkls.main(args) x = load_pkl(concat_pkl) assert isinstance(x, tuple) assert len(x) == 2 assert x[0].shape == (len(ind1) + len(ind2), 3, 3) assert x[1].shape == (len(ind1) + len(ind2), 2) assert np.allclose(x[0], np.concatenate([x1[0], x2[0]])) assert np.allclose(x[1], np.concatenate([x1[1], x2[1]])) ================================================ FILE: tests/test_flip_hand.py ================================================ import pytest import os import shutil import numpy as np from cryodrgn.source import ImageSource from cryodrgn.mrcfile import parse_mrc from cryodrgn.utils import run_command @pytest.mark.parametrize("volume", ["toy", "hand"], indirect=True) def test_output(tmpdir, volume): """Try different ways of specifying the output file.""" vol_file = os.path.join(tmpdir, "hand-vol.mrc") shutil.copyfile(volume.path, vol_file) flipped_file = os.path.join( tmpdir, os.path.basename(vol_file).replace(".mrc", "_flipped.mrc") ) out, err = run_command(f"cryodrgn_utils flip_hand {vol_file}") assert err == "" mrcs_data, _ = parse_mrc(vol_file) flipped_data, _ = parse_mrc(flipped_file) assert np.allclose(flipped_data, mrcs_data[::-1]) flipped_file = os.path.join( tmpdir, "vols", os.path.basename(vol_file).replace(".mrc", "_flipped.mrc") ) out, err = run_command(f"cryodrgn_utils flip_hand {vol_file} -o {flipped_file}") assert err == "" mrcs_data, _ = parse_mrc(vol_file) flipped_data, _ = parse_mrc(flipped_file) assert np.allclose(flipped_data, mrcs_data[::-1]) @pytest.mark.parametrize("volume", ["hand"], indirect=True) def test_mrc_file(tmpdir, volume): flipped_file = os.path.join( tmpdir, os.path.basename(volume.path).replace(".mrc", "_flipped.mrc") ) out, err = run_command(f"cryodrgn_utils flip_hand {volume.path} -o {flipped_file}") assert err == "" mrcs_data, _ = parse_mrc(volume.path) flipped_data, _ = parse_mrc(flipped_file) assert np.allclose(flipped_data, mrcs_data[::-1]) @pytest.mark.parametrize("volume", ["toy"], indirect=True) def test_image_source(tmpdir, volume): flipped_file = os.path.join( tmpdir, os.path.basename(volume.path).replace(".mrc", "_flipped.mrc") ) out, err = run_command(f"cryodrgn_utils flip_hand {volume.path} -o {flipped_file}") assert err == "" mrcs_data = ImageSource.from_file(volume.path).images() flipped_data = ImageSource.from_file(flipped_file).images() # torch doesn't let us use a -ve stride, hence the conversion below assert np.allclose(np.array(flipped_data.cpu()), np.array(mrcs_data.cpu())[::-1]) ================================================ FILE: tests/test_fsc.py ================================================ """Unit tests of the cryodrgn fsc command.""" import pandas as pd import pytest import os import numpy as np from cryodrgn.utils import run_command @pytest.mark.parametrize( "train_dir", [{"train_cmd": "train_nn", "epochs": 5, "seed": 1030}], indirect=True, ) def test_fidelity(trained_dir) -> None: """Are two volumes produced through reconstruction are correctly compared?""" vol_file1 = os.path.join(trained_dir.outdir, "reconstruct.1.mrc") vol_file2 = os.path.join(trained_dir.outdir, "reconstruct.5.mrc") out, err = run_command(f"cryodrgn_utils fsc {vol_file1} {vol_file2}") assert err == "" assert np.array_equal( np.array(out.split("\n")[5].split(), dtype="float"), np.array([0.0, 1.0]), ) assert np.array_equal( np.array(out.split("\n")[7].split(), dtype="float"), np.array([0.0312, 0.8930]), ) assert out.split("\n")[1].split()[-3] == "FSC=0.5:" assert round(float(out.split("\n")[1].split()[-2]), 3) == 2.065 assert out.split("\n")[2].split()[-3] == "FSC=0.143:" assert round(float(out.split("\n")[1].split()[-2]), 3) == 2.065 assert ( round( sum(float(x) for x in out.split() if x[:2] == "0." and x[-1].isnumeric()), 3, ) == 34.584 ) assert len(out.split("\n")) == 39 @pytest.mark.parametrize( "train_dir", [ {"dataset": "hand", "train_cmd": "train_nn", "epochs": 3, "seed": 2456}, {"dataset": "toy", "train_cmd": "train_nn", "epochs": 3, "seed": 2456}, ], indirect=True, ) @pytest.mark.parametrize("epochs", [(1, 2), (1, 3), (2, 3)]) def test_output_file(trained_dir, epochs: tuple[int, int]) -> None: "Is an output file containing calculated FSCs correctly produced?" vol_file1 = os.path.join(trained_dir.outdir, f"reconstruct.{epochs[0]}.mrc") vol_file2 = os.path.join(trained_dir.outdir, f"reconstruct.{epochs[1]}.mrc") fsc_file = os.path.join(trained_dir.outdir, "fsc.txt") out0, err = run_command(f"cryodrgn_utils fsc {vol_file1} {vol_file2}") assert err == "" assert out0.split("\n")[1].split()[-3] == "FSC=0.5:" assert out0.split("\n")[2].split()[-3] == "FSC=0.143:" out, err = run_command(f"cryodrgn_utils fsc {vol_file1} {vol_file2} -o {fsc_file}") assert err == "" fsc_vals = pd.read_csv(fsc_file, dtype=float, sep=" ") assert fsc_vals.shape[0] * 2 + 34 == len(out0.split()) for i, (_, (res_val, fsc_val)) in enumerate(fsc_vals.iterrows()): assert round(res_val, 4) == round(float(out0.split()[34 + 2 * i]), 6) assert round(fsc_val, 4) == round(float(out0.split()[35 + 2 * i]), 6) @pytest.mark.parametrize( "train_dir", [ {"dataset": "toy", "train_cmd": "train_nn", "epochs": 5, "seed": 2456}, ], indirect=True, ) @pytest.mark.parametrize("epochs", [(2, 3), (4, 5)]) def test_apply_mask(trained_dir, epochs: tuple[int, int]) -> None: """Are FSCs calculated correctly when a filtering mask is applied?""" vol_file1 = os.path.join(trained_dir.outdir, f"reconstruct.{epochs[0]}.mrc") vol_file2 = os.path.join(trained_dir.outdir, f"reconstruct.{epochs[1]}.mrc") mask_file = os.path.join(trained_dir.outdir, "mask.mrc") out, err = run_command(f"cryodrgn_utils gen_mask {vol_file1} {mask_file} --dist 3") assert err == "" assert float(out.split("\n")[0].split("Threshold=")[1]) < 0.16 out, err = run_command( f"cryodrgn_utils fsc {vol_file1} {vol_file2} --mask {mask_file}" ) assert err == "" assert out.split("\n")[1].split()[-3] == "FSC=0.5:" assert out.split("\n")[2].split()[-3] == "FSC=0.143:" assert round(float(out.split("\n")[10].split()[0]), 3) == 0.167 assert 0.97 < float(out.split("\n")[10].split()[1]) < 0.99 @pytest.mark.parametrize( "train_dir", [ {"dataset": "toy", "train_cmd": "train_nn", "epochs": 4, "seed": 2456}, ], indirect=True, ) def test_apply_phase_randomization(trained_dir) -> None: """Are FSCs calculated correctly when phase randomization is applied?""" vol_file1 = os.path.join(trained_dir.outdir, "reconstruct.2.mrc") vol_file2 = os.path.join(trained_dir.outdir, "reconstruct.3.mrc") out, err = run_command(f"cryodrgn_utils fsc {vol_file1} {vol_file2} --corrected 16") assert err == "" assert out.split("\n")[1].split()[-3] == "FSC=0.5:" assert out.split("\n")[2].split()[-3] == "FSC=0.143:" assert round(float(out.split("\n")[10].split()[0]), 3) == 0.167 assert 0.95 < float(out.split("\n")[10].split()[1]) @pytest.mark.parametrize( "train_dir", [ {"dataset": "toy", "train_cmd": "train_nn", "epochs": 4, "seed": 1011}, ], indirect=True, ) def test_use_cryosparc_correction(trained_dir) -> None: """Are FSCs calculated correctly when CryoSPARC-style correction is applied?""" vol_file1 = os.path.join(trained_dir.outdir, "reconstruct.2.mrc") vol_file2 = os.path.join(trained_dir.outdir, "reconstruct.3.mrc") ref_vol = os.path.join(trained_dir.outdir, "reconstruct.4.mrc") mask_file = os.path.join(trained_dir.outdir, "mask.mrc") out, err = run_command( f"cryodrgn_utils fsc {vol_file1} {vol_file2} --ref-volume {ref_vol} " ) assert err == "" assert out.split("\n")[8].split()[-3] == "FSC=0.5:" assert out.split("\n")[9].split()[-3] == "FSC=0.143:" assert float(out.split("\n")[14].split()[0]) == 0.067 fsc_base = float(out.split("\n")[15].split()[3]) out, err = run_command( f"cryodrgn_utils gen_mask {vol_file1} {mask_file} --dist 6 --dilate 6" ) assert err == "" assert round(float(out.split("\n")[0].split("Threshold=")[1]), 4) == 0.1266 out, err = run_command( f"cryodrgn_utils fsc {vol_file1} {vol_file2} " f"--ref-volume {ref_vol} --mask {mask_file}" ) assert err == "" assert out.split("\n")[5].split()[-3] == "FSC=0.5:" assert out.split("\n")[6].split()[-3] == "FSC=0.143:" assert float(out.split("\n")[11].split()[0]) == 0.067 assert fsc_base == float(out.split("\n")[12].split()[3]) @pytest.mark.parametrize( "train_dir", [ {"dataset": "toy", "train_cmd": "train_nn", "epochs": 4, "seed": 2456}, ], indirect=True, ) @pytest.mark.parametrize("epochs", [(3, 4)]) def test_plotting(trained_dir, epochs: tuple[int, int]) -> None: """Are FSC plots produced as expected and saved to the correct location?""" vol_file1 = os.path.join(trained_dir.outdir, f"reconstruct.{epochs[0]}.mrc") vol_file2 = os.path.join(trained_dir.outdir, f"reconstruct.{epochs[1]}.mrc") plot_file = "fsc-plot.png" if os.path.exists(plot_file): os.unlink(plot_file) out, err = run_command(f"cryodrgn_utils fsc {vol_file1} {vol_file2} -p") assert err == "" assert os.path.exists(plot_file) os.unlink(plot_file) plot_file = os.path.join(trained_dir.outdir, "fsc-compare.png") if os.path.exists(plot_file): os.unlink(plot_file) out, err = run_command(f"cryodrgn_utils fsc {vol_file1} {vol_file2} -p {plot_file}") assert err == "" assert os.path.exists(plot_file) os.unlink(plot_file) fsc_file = os.path.join(trained_dir.outdir, "fsc.txt") out, err = run_command( f"cryodrgn_utils fsc {vol_file1} {vol_file2} -o {fsc_file} -p" ) assert err == "" assert os.path.exists(fsc_file.replace(".txt", ".png")) ================================================ FILE: tests/test_graph_traversal.py ================================================ import pytest import os.path from cryodrgn.utils import run_command def test_fidelity_small(tmpdir): zvals_fl = os.path.join(pytest.DATADIR, "zvals_het-2_1k.pkl") outtxt_fl = tmpdir / "z-path.txt" outind_fl = tmpdir / "z-path-indices.txt" out, err = run_command( f"cryodrgn graph_traversal {zvals_fl} --anchors 50 100 " f"--max-neighbors=30 --avg-neighbors=10 " f"--outtxt {outtxt_fl} --outind {outind_fl} --verbose" ) assert err == "" assert outtxt_fl.isfile() assert outind_fl.isfile() assert "\n".join(out.strip().split("\n")[1:6] + out.strip().split("\n")[7:-4]) == ( "Working on images 0-1000\n" "Working on images 1000-1319\n" "Max dist between neighbors: 0.1022 (to enforce average of 10.0 neighbors)\n" "Total path distance 50->100: 0.8441\n" " Euclidean distance 50->100: 0.7868\n" "ind z1 z2 dist\n" "50(a) -1.974 -0.253 0.0\n" "22 -1.908 -0.18 0.099\n" "1310 -1.838 -0.149 0.076\n" "1047 -1.745 -0.124 0.096\n" "1093 -1.673 -0.145 0.075\n" "857 -1.59 -0.119 0.087\n" "159 -1.488 -0.114 0.102\n" "1215 -1.44 -0.074 0.063\n" "157 -1.378 -0.068 0.062\n" "1006 -1.325 -0.083 0.055\n" "672 -1.265 -0.089 0.06\n" "100(a) -1.216 -0.04 0.069" ) def test_fidelity_medium(tmpdir): zvals_fl = os.path.join(pytest.DATADIR, "zvals_het-2_1k.pkl") outtxt_fl = tmpdir / "z-path.txt" outind_fl = tmpdir / "z-path-indices.txt" out, err = run_command( f"cryodrgn graph_traversal {zvals_fl} --anchors 50 100 " f"--max-neighbors=50 --avg-neighbors=20 " f"--outtxt {outtxt_fl} --outind {outind_fl} --verbose" ) assert err == "" assert outtxt_fl.isfile() assert outind_fl.isfile() assert "\n".join(out.strip().split("\n")[1:6] + out.strip().split("\n")[7:-4]) == ( "Working on images 0-1000\n" "Working on images 1000-1319\n" "Max dist between neighbors: 0.149 (to enforce average of 20.0 neighbors)\n" "Total path distance 50->100: 0.808\n" " Euclidean distance 50->100: 0.7868\n" "ind z1 z2 dist\n" "50(a) -1.974 -0.253 0.0\n" "22 -1.908 -0.18 0.099\n" "1310 -1.838 -0.149 0.076\n" "1047 -1.745 -0.124 0.096\n" "1069 -1.638 -0.093 0.111\n" "688 -1.492 -0.084 0.147\n" "913 -1.35 -0.061 0.144\n" "100(a) -1.216 -0.04 0.135" ) @pytest.mark.parametrize("ind1, ind2", [(50, 1500), (75, 1300)]) def test_no_path(tmpdir, ind1, ind2): zvals_fl = os.path.join(pytest.DATADIR, "zvals_het-8_4k.pkl") outtxt_fl = tmpdir / "z-path.txt" outind_fl = tmpdir / "z-path-indices.txt" out, err = run_command( f"cryodrgn graph_traversal {zvals_fl} --anchors {ind1} {ind2} " f"--max-neighbors=7 --avg-neighbors=3 " f"--outtxt {outtxt_fl} --outind {outind_fl} --verbose" ) assert err == "" assert not outtxt_fl.isfile() assert not outind_fl.isfile() assert out.strip().endswith(f"Could not find a {ind1}->{ind2} path!") def test_fidelity_large(tmpdir): zvals_fl = os.path.join(pytest.DATADIR, "zvals_het-8_4k.pkl") outtxt_fl = tmpdir / "z-path.txt" outind_fl = tmpdir / "z-path-indices.txt" out, err = run_command( f"cryodrgn graph_traversal {zvals_fl} --anchors 2020 3030 4040 " f"--max-neighbors=10 --avg-neighbors=5 " f"--outtxt {outtxt_fl} --outind {outind_fl} --verbose" ) assert err == "" assert outtxt_fl.isfile() assert outind_fl.isfile() assert "\n".join( out.strip().split("\n")[1:11] + out.strip().split("\n")[12:-4] ) == ( "Working on images 0-1000\n" "Working on images 1000-2000\n" "Working on images 2000-3000\n" "Working on images 3000-4000\n" "Working on images 4000-4549\n" "Max dist between neighbors: 0.7912 (to enforce average of 5.0 neighbors)\n" "Total path distance 2020->3030: 2.409\n" " Euclidean distance 2020->3030: 1.528\n" "Total path distance 3030->4040: 5.141\n" " Euclidean distance 3030->4040: 2.689\n" "ind z1 z2 z3 z4 z5 z6 z7 z8 dist\n" "2020(a) -2.132 -0.063 1.11 -0.422 0.539 -0.169 0.187 0.2 0.0\n" "4117 -2.108 -0.115 0.939 -0.465 0.325 -0.154 0.233 0.362 0.33\n" "1402 -2.112 -0.019 0.621 -0.615 0.335 -0.056 0.212 0.313 0.381\n" "3480 -2.397 -0.137 0.157 -0.524 0.249 0.077 0.217 0.397 0.592\n" "1106 -2.582 -0.053 0.102 -0.193 0.13 -0.047 0.112 0.787 0.589\n" "3030(a) -2.616 -0.06 0.14 -0.064 0.302 -0.009 -0.263 1.064 0.517\n" "3824 -2.964 0.082 0.12 0.006 0.236 -0.04 0.058 0.897 0.532\n" "3792 -2.583 0.124 0.149 0.28 0.277 -0.021 -0.056 0.297 0.773\n" "707 -2.553 0.09 -0.191 0.354 0.394 0.041 -0.06 0.151 0.402\n" "41 -2.401 0.274 -0.211 0.807 0.234 0.043 0.219 0.074 0.609\n" "3210 -2.249 0.17 -0.605 0.652 -0.1 0.091 0.0 0.073 0.612\n" "2257 -2.236 -0.028 -0.886 0.829 -0.059 0.198 0.012 0.218 0.43\n" "392 -2.491 0.09 -1.328 0.768 0.05 -0.031 -0.019 0.383 0.609\n" "301 -2.669 0.139 -1.748 0.938 -0.215 -0.042 -0.187 0.528 0.599\n" "4040(a) -2.531 0.15 -2.177 0.769 -0.414 -0.053 -0.064 0.315 0.575" ) ================================================ FILE: tests/test_integration.py ================================================ """Integration tests of ab initio reconstruction and downstream analyses. Note that the training done here has unrealistically low parameter values to allow the tests to run in any environment in a reasonable amount of time with or without GPUs. """ import pytest import os import shutil import argparse import pickle import nbformat from nbconvert.preprocessors import ExecutePreprocessor import numpy as np import torch from cryodrgn.commands import ( analyze, backproject_voxel, downsample, parse_ctf_star, parse_pose_star, train_vae, ) from cryodrgn.commands_utils import write_star from cryodrgn.source import ImageSource from cryodrgn.dataset import TiltSeriesData import cryodrgn.utils @pytest.mark.parametrize("particles", ["toy.mrcs"], indirect=True) @pytest.mark.parametrize("poses", ["toy-poses"], indirect=True) @pytest.mark.parametrize("ctf", ["CTF-Test"], indirect=True, ids=["with.CTF"]) @pytest.mark.parametrize( "indices", [None, "first-100", "random-100"], indirect=True, ids=["no.indices", "ind.first.100", "ind.random.100"], ) class TestIterativeFiltering: def get_outdir(self, tmpdir_factory, particles, indices, poses, ctf): dirname = os.path.join( "IterativeFiltering", particles.label, indices.label, poses.label, ctf.label ) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir def test_train_model(self, tmpdir_factory, particles, poses, ctf, indices): """Train the initial heterogeneous model without any manual filters.""" outdir = self.get_outdir(tmpdir_factory, particles, indices, poses, ctf) args = [ particles.path, "-o", outdir, "--ctf", ctf.path, "--num-epochs", "10", "--poses", poses.path, "--zdim", "4", "--tdim", "64", "--enc-dim", "64", "--dec-dim", "64", "--pe-type", "gaussian", "--no-amp", ] if indices.path is not None: args += ["--ind", indices.path] parser = argparse.ArgumentParser() train_vae.add_args(parser) train_vae.main(parser.parse_args(args)) def test_analyze(self, tmpdir_factory, particles, poses, ctf, indices): """Produce standard analyses for the final epoch.""" outdir = self.get_outdir(tmpdir_factory, particles, indices, poses, ctf) assert os.path.exists( os.path.join(outdir, "weights.9.pkl") ), "Upstream tests have failed!" parser = argparse.ArgumentParser() analyze.add_args(parser) args = parser.parse_args( [ outdir, "9", # Epoch number to analyze - 0-indexed "--pc", "2", # Number of principal component traversals to generate "--ksample", "10", # Number of kmeans samples to generate "--vol-start-index", "1", ] ) analyze.main(args) assert os.path.exists(os.path.join(outdir, "analyze.9")) @pytest.mark.parametrize( "nb_lbl", ["cryoDRGN_figures", "cryoDRGN_filtering", "cryoDRGN_viz"] ) def test_notebooks(self, tmpdir_factory, particles, poses, ctf, indices, nb_lbl): """Execute the demonstration Jupyter notebooks produced by analysis.""" outdir = self.get_outdir(tmpdir_factory, particles, indices, poses, ctf) orig_cwd = os.path.abspath(os.getcwd()) os.chdir(os.path.join(outdir, "analyze.9")) assert os.path.exists(f"{nb_lbl}.ipynb"), "Upstream tests have failed!" with open(f"{nb_lbl}.ipynb") as ff: nb_in = nbformat.read(ff, nbformat.NO_CONVERT) ExecutePreprocessor(timeout=60, kernel_name="python3").preprocess(nb_in) os.chdir(orig_cwd) def test_refiltering(self, tmpdir_factory, particles, poses, ctf, indices): outdir = self.get_outdir(tmpdir_factory, particles, indices, poses, ctf) ind_keep_fl = [fl for fl in os.listdir(outdir) if fl[:9] == "ind_keep."] if ( not ind_keep_fl or int(ind_keep_fl[0].split(".")[1].split("_particles")[0]) < 20 ): ind_keep_fl = [fl for fl in os.listdir(outdir) if fl[:8] == "ind_bad."][0] else: ind_keep_fl = ind_keep_fl[0] ind_keep_fl = os.path.join(outdir, ind_keep_fl) args = [ particles.path, "-o", outdir, "--ctf", ctf.path, "--ind", ind_keep_fl, "--num-epochs", "5", "--poses", poses.path, "--zdim", "4", "--tdim", "64", "--enc-dim", "64", "--dec-dim", "64", "--pe-type", "gaussian", "--no-amp", ] parser = argparse.ArgumentParser() train_vae.add_args(parser) train_vae.main(parser.parse_args(args)) shutil.rmtree(outdir) @pytest.mark.parametrize("particles", ["toy.star"], indirect=True) @pytest.mark.parametrize("datadir", ["default-datadir"], indirect=True) class TestParseWriteStar: def get_outdir(self, tmpdir_factory, particles, datadir): dirname = os.path.join("ParseWriteStar", particles.label, datadir.label) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir def test_parse_ctf_star(self, tmpdir_factory, particles, datadir): outdir = self.get_outdir(tmpdir_factory, particles, datadir) out_fl = os.path.join( outdir, f"ctf_{os.path.splitext(os.path.basename(particles.path))[0]}.pkl" ) parser = argparse.ArgumentParser() parse_ctf_star.add_args(parser) args = parser.parse_args( [particles.path, "-o", out_fl, "-D", "30", "--Apix", "1"] ) parse_ctf_star.main(args) with open(out_fl, "rb") as f: out_ctf = pickle.load(f) assert out_ctf.shape == (1000, 9) assert np.allclose(out_ctf[:, 0], 30) # D assert np.allclose(out_ctf[:, 1], 1.0) # Apix @pytest.mark.parametrize( "indices", [None, "first-100", "random-100"], indirect=True, ids=["no.indices", "ind.first.100", "ind.random.100"], ) @pytest.mark.parametrize("poses", [None, "toy-poses"], indirect=True) def test_write_star_from_mrcs( self, tmpdir_factory, particles, datadir, indices, poses ): outdir = self.get_outdir(tmpdir_factory, particles, datadir) out_fl = os.path.join(outdir, f"written_{indices.label}_{poses.label}.star") parsed_ctf = os.path.join( outdir, f"ctf_{os.path.splitext(os.path.basename(particles.path))[0]}.pkl" ) assert os.path.exists(parsed_ctf), "Upstream tests have failed!" parser = argparse.ArgumentParser() write_star.add_args(parser) args = [ os.path.join(pytest.DATADIR, "toy_projections.mrcs"), "--ctf", parsed_ctf, "-o", out_fl, ] if indices.path is not None: args += ["--ind", indices.path] if poses.path is not None: args += ["--poses", poses.path] write_star.main(parser.parse_args(args)) data = ImageSource.from_file(out_fl, lazy=False, datadir=datadir.path).images() assert isinstance(data, torch.Tensor) assert data.shape == (1000 if indices.path is None else 100, 30, 30) @pytest.mark.parametrize("indices", [None], indirect=True) @pytest.mark.parametrize("poses", ["toy-poses"], indirect=True) def test_parse_pose(self, tmpdir_factory, particles, datadir, indices, poses): outdir = self.get_outdir(tmpdir_factory, particles, datadir) star_in = os.path.join(outdir, f"written_{indices.label}_{poses.label}.star") out_fl = os.path.join(outdir, "test_pose.pkl") assert os.path.exists(star_in), "Upstream tests have failed!" parser = argparse.ArgumentParser() parse_pose_star.add_args(parser) parse_pose_star.main(parser.parse_args([star_in, "-D", "30", "-o", out_fl])) out_poses = cryodrgn.utils.load_pkl(out_fl) assert isinstance(out_poses, tuple) assert len(out_poses) == 2 assert isinstance(out_poses[0], np.ndarray) assert isinstance(out_poses[1], np.ndarray) assert out_poses[0].shape == (1000, 3, 3) assert out_poses[1].shape == (1000, 2) old_poses = cryodrgn.utils.load_pkl(poses.path) assert np.allclose(old_poses[0], out_poses[0], atol=1e-5) assert np.allclose(old_poses[1], out_poses[1], atol=1e-5) @pytest.mark.parametrize( "indices", [None, "first-100", "random-100"], indirect=True, ids=["no.indices", "ind.first.100", "ind.random.100"], ) @pytest.mark.parametrize("downsample_dim, chunk_size", [(28, 80), (14, 100)]) def test_downsample_and_from_txt( self, tmpdir_factory, particles, datadir, downsample_dim, chunk_size, indices, ): outdir = self.get_outdir(tmpdir_factory, particles, datadir) out_mrcs = os.path.join( outdir, f"downsampled_{downsample_dim}.{chunk_size}.mrcs" ) out_txt = os.path.join(outdir, f"downsampled_{downsample_dim}.{chunk_size}.txt") parser = argparse.ArgumentParser() downsample.add_args(parser) args = parser.parse_args( [ particles.path, "-D", str(downsample_dim), "--chunk", str(chunk_size), "--datadir", datadir.path, "-o", out_mrcs, ] ) downsample.main(args) out_star = os.path.join( outdir, f"downsampled_{downsample_dim}.{chunk_size}.star" ) if indices.path is not None: out_star = out_star[:-5] + f"_{indices.label}.star" parsed_ctf = os.path.join( outdir, f"ctf_{os.path.splitext(os.path.basename(particles.path))[0]}.pkl" ) parser = argparse.ArgumentParser() write_star.add_args(parser) args = [out_txt, "--ctf", parsed_ctf, "-o", out_star] if indices.path is not None: args += ["--ind", indices.path] write_star.main(parser.parse_args(args)) data = ImageSource.from_file(out_star, lazy=False, datadir=outdir).images() assert isinstance(data, torch.Tensor) assert data.shape == ( 1000 if indices.path is None else 100, downsample_dim, downsample_dim, ) # NOTE: these must be a subset of the parameters # used in `test_downsample_and_from_txt()` above to get input .txt particles! @pytest.mark.parametrize( "downsample_dim, chunk_size", [(28, 80), (14, 100)], ids=["downsample.dim.28,chunk.80", "downsample.dim.14,chunk.100"], ) @pytest.mark.parametrize( "poses, ctf", [("toy-poses", "CTF-Test"), ("toy-poses", None)], indirect=True, ids=["with.CTF", "no.CTF"], ) @pytest.mark.parametrize( "indices", [None, "random-100"], indirect=True, ids=["no.indices", "ind.random.100"], ) def test_backproject_from_downsample_txt( self, tmpdir_factory, particles, datadir, downsample_dim, chunk_size, poses, ctf, indices, ): """Use chunked downsampled .txt particle stack as input for backprojection.""" outdir = self.get_outdir(tmpdir_factory, particles, datadir) out_txt = os.path.join(outdir, f"downsampled_{downsample_dim}.{chunk_size}.txt") outpath = os.path.join(outdir, f"backproj_{downsample_dim}.{chunk_size}") args = [out_txt, "--poses", poses.path] if indices.path is not None: outpath += f"_{indices.label}" args += ["--ind", indices.path] args += ["-o", outpath] if ctf.path is not None: args += ["--ctf", ctf.path] if datadir.path is not None: args += ["--datadir", datadir.path] parser = argparse.ArgumentParser() backproject_voxel.add_args(parser) backproject_voxel.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outpath, "backproject.mrc")) assert os.path.exists(os.path.join(outpath, "half_map_a.mrc")) assert os.path.exists(os.path.join(outpath, "half_map_b.mrc")) assert os.path.exists(os.path.join(outpath, "fsc-plot.png")) assert os.path.exists(os.path.join(outpath, "fsc-vals.txt")) shutil.rmtree(outpath) # NOTE: these must be a subset of the parameters # used in `test_downsample_and_from_txt()` above to get input .star particles! @pytest.mark.parametrize( "downsample_dim, chunk_size", [(28, 80), (14, 100)], ids=["downsample.dim.28,chunk.80", "downsample.dim.14,chunk.100"], ) @pytest.mark.parametrize( "poses, ctf", [("toy-poses", "CTF-Test"), ("toy-poses", None)], indirect=True, ids=["with.CTF", "no.CTF"], ) @pytest.mark.parametrize( "indices", [None, "random-100"], indirect=True, ids=["no.indices", "ind.random.100"], ) def test_backproject_from_downsample_star( self, tmpdir_factory, particles, datadir, downsample_dim, chunk_size, poses, ctf, indices, ): """Use chunked downsampled .star particle stack as input for backprojection.""" outdir = self.get_outdir(tmpdir_factory, particles, datadir) out_star = os.path.join( outdir, f"downsampled_{downsample_dim}.{chunk_size}.star" ) outpath = os.path.join(outdir, f"backproj_{downsample_dim}.{chunk_size}") if indices.path is not None: outpath += f"_{indices.label}" args = [out_star, "--poses", poses.path, "-o", outpath, "--datadir", outdir] if indices.path is not None: args += ["--ind", indices.path] if ctf.path is not None: args += ["--ctf", ctf.path] parser = argparse.ArgumentParser() backproject_voxel.add_args(parser) backproject_voxel.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outpath, "backproject.mrc")) assert os.path.exists(os.path.join(outpath, "half_map_a.mrc")) assert os.path.exists(os.path.join(outpath, "half_map_b.mrc")) assert os.path.exists(os.path.join(outpath, "fsc-plot.png")) assert os.path.exists(os.path.join(outpath, "fsc-vals.txt")) shutil.rmtree(outpath) @pytest.mark.parametrize( "particles, poses, ctf", [("toy.mrcs", "toy-poses", "CTF-Test")], indirect=True ) @pytest.mark.parametrize("dsample_dim", [8, 10]) @pytest.mark.parametrize("chunksize", [4, 7]) class TestBackprojectFromChunkedDownsampled: def get_outpaths( self, tmpdir_factory, particles, poses, ctf, dsample_dim, chunksize ): dirname = os.path.join( "BackprojectChunked", particles.label, poses.label, ctf.label, "_".join([str(dsample_dim), str(chunksize)]), ) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) out_mrcs = os.path.join(odir, "downsampled.mrcs") out_txt = os.path.join(odir, "downsampled.txt") return odir, out_mrcs, out_txt def test_downsample_with_chunks( self, tmpdir_factory, particles, poses, ctf, dsample_dim, chunksize ): outdir, out_mrcs, out_txt = self.get_outpaths( tmpdir_factory, particles, poses, ctf, dsample_dim, chunksize ) parser = argparse.ArgumentParser() downsample.add_args(parser) args = parser.parse_args( [ particles.path, "-D", str(dsample_dim), "--chunk", str(chunksize), "-o", out_mrcs, ] ) downsample.main(args) orig_imgs = ImageSource.from_file(particles.path, lazy=False) assert ImageSource.from_file(out_txt, lazy=False).shape == ( orig_imgs.shape[0], dsample_dim, dsample_dim, ) @pytest.mark.parametrize("indices", [None, "random-100"], indirect=True) def test_backprojection_from_chunks( self, tmpdir_factory, particles, poses, ctf, indices, dsample_dim, chunksize ): outdir, out_mrcs, out_txt = self.get_outpaths( tmpdir_factory, particles, poses, ctf, dsample_dim, chunksize ) args = [out_txt, "--poses", poses.path] outpath = os.path.join(outdir, "bproj") if ctf.path is not None: args += ["--ctf", ctf.path] if indices.path is not None: args += ["--ind", indices.path] outpath += f"_{indices.label}" args += ["-o", outpath] parser = argparse.ArgumentParser() backproject_voxel.add_args(parser) backproject_voxel.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outpath, "backproject.mrc")) assert os.path.exists(os.path.join(outpath, "half_map_a.mrc")) assert os.path.exists(os.path.join(outpath, "half_map_b.mrc")) assert os.path.exists(os.path.join(outpath, "fsc-plot.png")) assert os.path.exists(os.path.join(outpath, "fsc-vals.txt")) if indices.path is not None: shutil.rmtree(outdir) @pytest.mark.parametrize( "particles, poses, ctf, datadir", [("tilts.star", "toy-poses", "CTF-Test", "default-datadir")], indirect=True, ) @pytest.mark.parametrize( "ntilts", [None, 30, pytest.param(50, marks=pytest.mark.xfail(raises=ValueError))], ) class TestBackprojectTilts: def get_outpaths(self, tmpdir_factory, particles, poses, ctf, datadir): dirname = os.path.join( "BackprojectTilts", particles.label, poses.label, ctf.label, datadir.label, ) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir def test_backprojection_from_newind( self, tmpdir_factory, particles, poses, ctf, datadir, ntilts ): outdir = self.get_outpaths(tmpdir_factory, particles, poses, ctf, datadir) args = [particles.path, "--poses", poses.path, "--datadir", datadir.path] args += ["--tilt", "--force-ntilts", "--dose-per-tilt", "2.93"] if ntilts is not None: args += ["--ntilts", str(ntilts)] outpath = os.path.join(outdir, "bproj") if ctf.path is not None: args += ["--ctf", ctf.path] args += ["-o", outpath] parser = argparse.ArgumentParser() backproject_voxel.add_args(parser) backproject_voxel.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outpath, "backproject.mrc")) assert os.path.exists(os.path.join(outpath, "half_map_a.mrc")) assert os.path.exists(os.path.join(outpath, "half_map_b.mrc")) assert os.path.exists(os.path.join(outpath, "fsc-plot.png")) assert os.path.exists(os.path.join(outpath, "fsc-vals.txt")) if ntilts is None: tilts_lbl = "10" else: tilts_lbl = str(ntilts) tilts_pkl = os.path.join(outpath, f"indices_force_ntilts_{tilts_lbl}.pkl") assert os.path.exists(tilts_pkl) with open(tilts_pkl, "rb") as f: tilt_inds = pickle.load(f) pt, _ = TiltSeriesData.parse_particle_tilt(particles.path) assert isinstance(tilt_inds, np.ndarray) assert len(tilt_inds.shape) == 1 assert np.equal( tilt_inds, np.where([len(p) > int(tilts_lbl) for p in pt])[0] ).all() shutil.rmtree(outdir) ================================================ FILE: tests/test_invert_contrast.py ================================================ import pytest import os import shutil import numpy as np import torch from cryodrgn.source import ImageSource from cryodrgn.mrcfile import parse_mrc from cryodrgn.utils import run_command @pytest.mark.parametrize("volume", ["hand", "toy"], indirect=True) def test_output(tmpdir, volume): """Try different ways of specifying the output file.""" vol_file = os.path.join(tmpdir, "vol.mrc") inv_file = os.path.join( tmpdir, os.path.basename(vol_file).replace(".mrc", "_inverted.mrc") ) shutil.copyfile(volume.path, vol_file) out, err = run_command(f"cryodrgn_utils invert_contrast {vol_file}") assert err == "" mrcs_data, _ = parse_mrc(vol_file) flipped_data, _ = parse_mrc(inv_file) # torch doesn't let us use a -ve stride, hence the conv assert np.allclose(flipped_data, -mrcs_data) inv_file = os.path.join( tmpdir, "vols", os.path.basename(vol_file).replace(".mrc", "_inverted.mrc") ) out, err = run_command(f"cryodrgn_utils invert_contrast {vol_file} -o {inv_file}") assert err == "" mrcs_data, _ = parse_mrc(volume.path) flipped_data, _ = parse_mrc(inv_file) assert np.allclose(flipped_data, -mrcs_data) @pytest.mark.parametrize("volume", ["hand"], indirect=True) def test_mrc_file(tmpdir, volume): inv_file = os.path.join( tmpdir, os.path.basename(volume.path).replace(".mrc", "_inverted.mrc") ) out, err = run_command( f"cryodrgn_utils invert_contrast {volume.path} -o {inv_file}" ) assert err == "" mrcs_data, _ = parse_mrc(volume.path) flipped_data, _ = parse_mrc(inv_file) assert np.allclose(flipped_data, -mrcs_data) @pytest.mark.parametrize("volume", ["hand"], indirect=True) def test_image_source(tmpdir, volume): inv_file = os.path.join( tmpdir, os.path.basename(volume.path).replace(".mrc", "_inverted.mrc") ) out, err = run_command( f"cryodrgn_utils invert_contrast {volume.path} -o {inv_file}" ) assert err == "" mrcs_data = ImageSource.from_file(volume.path).images() flipped_data = ImageSource.from_file(inv_file).images() assert torch.allclose(flipped_data, -mrcs_data) ================================================ FILE: tests/test_masks.py ================================================ """Unit tests of the cryodrgn_utils gen_mask command.""" import pytest import os from hashlib import md5 from cryodrgn.utils import run_command from cryodrgn.mrcfile import parse_mrc def hash_file(filename: str) -> str: assert os.path.exists(filename) with open(filename, "rb") as f: file_hash = md5() while chunk := f.read(8192): file_hash.update(chunk) return file_hash.hexdigest() @pytest.mark.parametrize("volume", ["toy-small", "spike"], indirect=True) @pytest.mark.parametrize("dist", [2, 5]) @pytest.mark.parametrize("dilate", [3, 7]) @pytest.mark.parametrize("apix", [None, 1, 2.79]) def test_mask_fidelity(tmpdir, volume, dist, dilate, apix) -> None: """Test that we can compare two volumes produced during reconstruction training.""" mask_file = os.path.join(tmpdir, f"{volume.label}_mask.mrc") cmd_str = f"cryodrgn_utils gen_mask {volume.path} {mask_file} " cmd_str += f"--dist {dist} --dilate {dilate} " if apix is not None: cmd_str += f"--Apix {apix}" out0, err = run_command(cmd_str) assert err == "" thresh_vals = {"toy-small": 0.5, "spike": 12.472} assert ( round(float(out0.split("\n")[0].split("Threshold=")[1]), 4) == thresh_vals[volume.label] ) assert os.path.exists(mask_file) vol_arr, vol_header = parse_mrc(volume.path) mask_arr, mask_header = parse_mrc(mask_file) assert mask_arr.shape == vol_arr.shape if apix is None: assert mask_header.apix == vol_header.apix else: assert mask_header.apix == apix mask_sums = { "toy-small": { 2: { 3: {None: 1760.1, 1: 1760.1, 2.79: 242.0}, 7: {None: 5571.7, 1: 5571.7, 2.79: 592.0}, }, 5: { 3: {None: 4256.2, 1: 4256.2, 2.79: 543.9}, 7: {None: 9545.2, 1: 9545.2, 2.79: 1021.3}, }, }, "spike": { 2: { 3: {None: 0.0, 1: 3042.6, 2.79: 450.0}, 7: {None: 0.0, 1: 8542.9, 2.79: 1069.0}, }, 5: { 3: {None: 0.0, 1: 6853.3, 2.79: 1011.0}, 7: {None: 0.0, 1: 11745.8, 2.79: 1821.7}, }, }, } # the mask is always at max value for the volume itself assert not ((mask_arr != 1) & (vol_arr > thresh_vals[volume.label])).any() out_sum = mask_arr[vol_arr <= thresh_vals[volume.label]].sum() assert round(float(out_sum), 1) == mask_sums[volume.label][dist][dilate][apix] @pytest.mark.parametrize("volume", ["toy-small"], indirect=True) @pytest.mark.parametrize("dist_val", [3, 5]) def test_png_output_file(tmpdir, volume, dist_val) -> None: mask_file = os.path.join(tmpdir, f"{volume.label}_{dist_val}_mask.mrc") plot_file = os.path.join(tmpdir, f"{volume.label}_{dist_val}_slices.png") out0, err = run_command( f"cryodrgn_utils gen_mask {volume.path} {mask_file} " f"-p {plot_file} --dist {dist_val}" ) assert err == "" thresh_vals = {"toy-small": 0.5, "spike": 12.472, "50S-vol": 1.2661} assert ( round(float(out0.split("\n")[0].split("Threshold=")[1]), 4) == thresh_vals[volume.label] ) mask_hashes = { 3: { "toy-small": "84b23b71ef048218874f9b468cee6abf", }, 5: { "toy-small": "84b9810568cc8c2d00b320d2dc24564e", }, } assert hash_file(mask_file) == mask_hashes[dist_val][volume.label] assert os.path.exists(plot_file) ================================================ FILE: tests/test_mrc.py ================================================ import pytest import os import numpy as np import torch from cryodrgn.source import ImageSource @pytest.fixture def mrcs_data(): return ImageSource.from_file( os.path.join(pytest.DATADIR, "toy_projections.mrcs"), lazy=False ).images() def test_lazy_loading(mrcs_data): lazy_data = ImageSource.from_file( os.path.join(pytest.DATADIR, "toy_projections.mrcs"), lazy=True ).images() assert isinstance(mrcs_data, torch.Tensor) assert isinstance(lazy_data, torch.Tensor) assert torch.allclose(mrcs_data, lazy_data) lazy_np = np.array(lazy_data) busy_np = np.array(mrcs_data[:]) assert (lazy_np == busy_np).all() def test_star(mrcs_data): star_data = ImageSource.from_file( os.path.join(pytest.DATADIR, "toy_projections.star") ).images() assert isinstance(star_data, torch.Tensor) assert torch.allclose(star_data, mrcs_data) star_np = np.array(star_data) busy_np = np.array(mrcs_data[:]) assert (star_np == busy_np).all() def test_txt(mrcs_data): txt_data = ImageSource.from_file( os.path.join(pytest.DATADIR, "toy_projections.txt") ).images() assert isinstance(txt_data, torch.Tensor) assert torch.allclose(txt_data, mrcs_data) txt_np = np.array(txt_data) busy_np = np.array(mrcs_data[:]) assert (txt_np == busy_np).all() ================================================ FILE: tests/test_parse.py ================================================ import pytest import argparse import os import shutil from cryodrgn.commands import ( parse_ctf_csparc, parse_ctf_star, parse_pose_csparc, parse_pose_star, parse_star, ) from cryodrgn.commands_utils import write_star from cryodrgn.utils import assert_pkl_close @pytest.fixture def particles_starfile(): return os.path.join(pytest.DATADIR, "FinalRefinement-OriginalParticles-PfCRT.star") class TestCtfStar: def get_outdir(self, tmpdir_factory, resolution): dirname = os.path.join("CTFStar", f"res.{resolution}") odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir @pytest.mark.parametrize("resolution", ["128", "300"]) def test_parse(self, tmpdir_factory, particles_starfile, resolution): outdir = self.get_outdir(tmpdir_factory, resolution) pkl_out = os.path.join(outdir, "ctf.pkl") png_out = os.path.join(outdir, "ctf.png") parser = argparse.ArgumentParser() parse_ctf_star.add_args(parser) args = parser.parse_args( [ particles_starfile, "-w", "0.1", "-D", resolution, "--Apix", "1.035", "-o", pkl_out, "--png", png_out, ] ) parse_ctf_star.main(args) @pytest.mark.parametrize("resolution", ["300"]) def test_fidelity(self, tmpdir_factory, particles_starfile, resolution): outdir = self.get_outdir(tmpdir_factory, resolution) pkl_out = os.path.join(outdir, "ctf.pkl") assert_pkl_close(pkl_out, os.path.join(pytest.DATADIR, "ctf1.pkl")) @pytest.mark.parametrize("resolution", ["128", "300"]) def test_write_star_from_mrcs(self, tmpdir_factory, particles_starfile, resolution): outdir = self.get_outdir(tmpdir_factory, resolution) mrcs_fl = os.path.join(pytest.DATADIR, "hand.5.mrcs") ctf_out = os.path.join(outdir, "ctf.pkl") parser = argparse.ArgumentParser() write_star.add_args(parser) args = parser.parse_args( [mrcs_fl, "--ctf", ctf_out, "-o", os.path.join(outdir, "test5.star")] ) write_star.main(args) args = parser.parse_args( [mrcs_fl, "--ctf", ctf_out, "-o", os.path.join(outdir, "test6.star")] ) write_star.main(args) shutil.rmtree(outdir) @pytest.mark.parametrize("particles", ["csparc_big"], indirect=True) def test_parse_ctf_cs(tmpdir, particles): pkl_out = os.path.join(tmpdir, "ctf.pkl") png_out = os.path.join(tmpdir, "ctf.png") args = parse_ctf_csparc.add_args(argparse.ArgumentParser()).parse_args( [particles.path, "-o", pkl_out, "--png", png_out] ) parse_ctf_csparc.main(args) assert_pkl_close(pkl_out, os.path.join(pytest.DATADIR, "ctf2.pkl")) def test_parse_pose_star(tmpdir, particles_starfile): pkl_out = os.path.join(tmpdir, "pose.pkl") parser = argparse.ArgumentParser() parse_pose_star.add_args(parser) args = parser.parse_args([particles_starfile, "-D", "300", "-o", pkl_out]) parse_pose_star.main(args) assert_pkl_close(pkl_out, os.path.join(pytest.DATADIR, "pose.star.pkl")) @pytest.mark.parametrize("resolution", ["128", "300"]) def test_parse_star(tmpdir, particles_starfile, resolution): ctf_out = os.path.join(tmpdir, "ctf.pkl") png_out = os.path.join(tmpdir, "ctf.png") poses_out = os.path.join(tmpdir, "pose.pkl") parser = argparse.ArgumentParser() parse_star.add_args(parser) args = parser.parse_args( [ particles_starfile, "-D", resolution, "--poses", poses_out, "--ctf", ctf_out, "--png", png_out, "--Apix", "1.035", "-w", "0.1", ] ) parse_star.main(args) assert os.path.isfile(ctf_out), "Missing CTF output file!" assert os.path.isfile(png_out), "Missing CTF plot file!" assert os.path.isfile(poses_out), "Missing pose output file!" if resolution == "300": assert_pkl_close(poses_out, os.path.join(pytest.DATADIR, "pose.star.pkl")) assert_pkl_close(ctf_out, os.path.join(pytest.DATADIR, "ctf1.pkl")) @pytest.mark.parametrize("particles", ["csparc_big"], indirect=True) def test_parse_pose_cs(tmpdir, particles): pkl_out = os.path.join(tmpdir, "pose.pkl") parser = argparse.ArgumentParser() parse_pose_csparc.add_args(parser) args = parser.parse_args([particles.path, "-D", "180", "-o", pkl_out]) parse_pose_csparc.main(args) assert_pkl_close(pkl_out, os.path.join(pytest.DATADIR, "pose.cs.pkl")) ================================================ FILE: tests/test_pc_traversal.py ================================================ import pytest import os.path from cryodrgn.utils import run_command def test_fidelity_small(): out, err = run_command( f"cryodrgn pc_traversal {os.path.join(pytest.DATADIR, 'zvals_het-2_1k.pkl')} " "--pc 0 --lim 0.10 0.85 -n 5" ) assert err == "" outs = out.split("\n") limit_txts = outs[3].split(": ")[-1].split(", ") assert round(float(limit_txts[0]), 5) == -0.83899 assert round(float(limit_txts[1]), 5) == -0.64078 assert outs[5][1:-1].split() == ["1183", "1186", "1189", "1191", "1198"] def test_fidelity_big(): out, err = run_command( f"cryodrgn pc_traversal " f"{os.path.join(pytest.DATADIR, 'zvals_het-8_4k.pkl')} --pc 3" ) assert err == "" outs = out.split("\n") limit_txts = outs[4].split(": ")[-1].split(", ") assert round(float(limit_txts[0]), 5) == -2.17560 assert round(float(limit_txts[1]), 5) == 2.29041 assert outs[6][1:-1].split() == [ "1016", "1324", "1611", "1823", "1951", "1905", "1686", "1407", "1043", "673", ] ================================================ FILE: tests/test_phase_flip.py ================================================ import pytest import os import argparse from cryodrgn.commands_utils import phase_flip def test_phase_flip(tmpdir): args = phase_flip.add_args(argparse.ArgumentParser()).parse_args( [ os.path.join(pytest.DATADIR, "relion31.mrcs"), os.path.join(pytest.DATADIR, "ctf1.pkl"), "-o", os.path.join(tmpdir, "phase_flipped.mrcs"), ] ) phase_flip.main(args) ================================================ FILE: tests/test_read_filter_write.py ================================================ import pandas as pd import pytest import argparse import os import shutil import pickle import numpy as np import torch from itertools import product from cryodrgn.source import ImageSource from cryodrgn.commands import parse_ctf_star from cryodrgn.commands_utils import ( filter_star, filter_cs, write_cs, write_star, concat_pkls, ) from cryodrgn.utils import save_pkl, load_pkl @pytest.fixture def input_cs_proj_dir(): # All paths stored in the .cs file as 'blob/path' entries are relative w.r.t a 'project directory' # that is implicitly set inside cryoSparc, but needs to be explicitly specified otherwise. # TODO: Until the original .mrc files corresponding to input_cs_al() are located and included in testing data, # or tests regenerated using a new .cs file along with new .mrc files, this will return None return None @pytest.mark.parametrize("particles", ["toy.mrcs-999"], indirect=True) @pytest.mark.parametrize("datadir", ["default-datadir"], indirect=True) def test_read_mrcs(particles, datadir): data = ImageSource.from_file( particles.path, lazy=False, datadir=datadir.path ).images() assert isinstance(data, torch.Tensor) # We have total 1000 particles of size 30x30 to begin with assert data.shape == (1000, 30, 30) @pytest.mark.parametrize("particles", ["toy.star-13"], indirect=True) @pytest.mark.parametrize("datadir", ["default-datadir"], indirect=True) def test_read_starfile(particles, datadir): data = ImageSource.from_file( particles.path, lazy=False, datadir=datadir.path ).images() assert isinstance(data, torch.Tensor) # We have 13 particles in our starfile, of size 30x30 to begin with assert data.shape == (13, 30, 30) def test_concat_indices_pkls(tmpdir): """Test that we can concatenate 1-D pickled arrays into a single 1-D array.""" pkl1 = os.path.join(tmpdir, "pkl1.pkl") pkl2 = os.path.join(tmpdir, "pkl2.pkl") pkl3 = os.path.join(tmpdir, "pkl3.pkl") out_pkl = os.path.join(tmpdir, "concat.pkl") save_pkl(np.array([1, 2, 3]), pkl1) save_pkl(np.array([4, 5, 6]), pkl2) save_pkl(np.array([7, 8, 9]), pkl3) parser = argparse.ArgumentParser() concat_pkls.add_args(parser) args = parser.parse_args([pkl1, pkl2, pkl3, "-o", out_pkl]) concat_pkls.main(args) concat = load_pkl(out_pkl) assert np.allclose(concat, np.array([1, 2, 3, 4, 5, 6, 7, 8, 9])) @pytest.mark.parametrize("particles", ["toy.star", "toy.star-13"], indirect=True) @pytest.mark.parametrize("datadir", ["default-datadir"], indirect=True) @pytest.mark.parametrize( "index_pair", [([11, 3, 2, 4], [1, 2, 3]), ([5, 8, 11], [0, 7, 10])], ids=("inds1", "inds2"), ) def test_filter(tmpdir, particles, datadir, index_pair): indices_pkl1 = os.path.join(tmpdir, "indices1.pkl") indices_pkl2 = os.path.join(tmpdir, "indices2.pkl") with open(indices_pkl1, "wb") as f: pickle.dump(index_pair[0], f) with open(indices_pkl2, "wb") as f: pickle.dump(index_pair[1], f) out_fl = os.path.join(tmpdir, "issue150_filtered.star") parser = argparse.ArgumentParser() filter_star.add_args(parser) filter_star.main( parser.parse_args([particles.path, "--ind", indices_pkl1, "-o", out_fl]) ) data1 = ImageSource.from_file(out_fl, lazy=False, datadir=datadir.path).images() assert isinstance(data1, torch.Tensor) assert data1.shape == (len(index_pair[0]), 30, 30) os.remove(out_fl) filter_star.main( parser.parse_args([particles.path, "--ind", indices_pkl2, "-o", out_fl]) ) data2 = ImageSource.from_file(out_fl, lazy=False, datadir=datadir.path).images() assert isinstance(data2, torch.Tensor) assert data2.shape == (len(index_pair[1]), 30, 30) os.remove(out_fl) for (i, ind1), (j, ind2) in product( enumerate(index_pair[0]), enumerate(index_pair[1]) ): if ind1 == ind2: assert np.allclose(data1[i, ...], data2[j, ...]) @pytest.mark.parametrize("datadir", ["default-datadir"], indirect=True) @pytest.mark.parametrize("particles", ["tilts.star"], indirect=True) class TestFilterStar: def test_filter_with_indices(self, tmpdir, particles, datadir): indices_pkl = os.path.join(tmpdir, "indices.pkl") # 0-based indices into the input star file # Note that these indices are simply the 0-indexed row numbers in the starfile, # and have nothing to do with the index of the individual particle in the MRCS # file (e.g. 00042@mymrcs.mrcs) with open(indices_pkl, "wb") as f: pickle.dump([1, 3, 4], f) out_fl = os.path.join(tmpdir, "tilts_filtered.star") parser = argparse.ArgumentParser() filter_star.add_args(parser) filter_star.main( parser.parse_args([particles.path, "--ind", indices_pkl, "-o", out_fl]) ) data = ImageSource.from_file(out_fl, lazy=False, datadir=datadir.path).images() assert isinstance(data, torch.Tensor) assert data.shape == (3, 64, 64) os.remove(out_fl) filter_star.main( parser.parse_args( [particles.path, "--ind", indices_pkl, "-o", out_fl, "--et"] ) ) data = ImageSource.from_file(out_fl, lazy=False, datadir=datadir.path).images() assert isinstance(data, torch.Tensor) assert data.shape == (39 * 3, 64, 64) os.remove(out_fl) with open(indices_pkl, "wb") as f: pickle.dump([1, 3, 5], f) filter_star.main( parser.parse_args( [particles.path, "--ind", indices_pkl, "-o", out_fl, "--et"] ) ) data = ImageSource.from_file(out_fl, lazy=False, datadir=datadir.path).images() assert isinstance(data, torch.Tensor) assert data.shape == (39 + 39 + 24, 64, 64) os.remove(out_fl) @pytest.mark.parametrize("indices", ["just-4", "just-5"], indirect=True) def test_filter_with_separate_files(self, tmpdir, particles, indices, datadir): out_dir = os.path.join(tmpdir, "tilts_filt-names") parser = argparse.ArgumentParser() filter_star.add_args(parser) out_fl = os.path.join(tmpdir, "tilts_filtered.star") args = [particles.path, "--ind", indices.path, "-o", out_fl, "--et"] filter_star.main(parser.parse_args(args)) data = ImageSource.from_file(out_fl, lazy=False, datadir=datadir.path).images() assert isinstance(data, torch.Tensor) all_n = data.shape[0] os.remove(out_fl) args = [ particles.path, "--ind", indices.path, "-o", out_dir, "--micrograph-files", "--et", ] filter_star.main(parser.parse_args(args)) split_n = 0 for out_fl in os.listdir(out_dir): data = ImageSource.from_file( os.path.join(out_dir, out_fl), lazy=False, datadir=datadir.path ).images() assert isinstance(data, torch.Tensor) split_n += data.shape[0] assert split_n == all_n shutil.rmtree(out_dir) @pytest.mark.parametrize("datadir", ["default-datadir"], indirect=True) class TestParseCTFWriteStar: def get_outdir(self, tmpdir_factory, particles, datadir): dirname = os.path.join("ParseCTFWriteStar", particles.label, datadir.label) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir @pytest.mark.parametrize( "particles, resolution, apix", [ ("toy.star", 300, 1.035), ("toy.star-13", 160, 2.86), pytest.param( "toy-star", 200, None, marks=pytest.mark.xfail(raises=ValueError, reason="no A/px available!"), ), pytest.param( "toy-star-13", None, 2.86, marks=pytest.mark.xfail( raises=ValueError, reason="no resolution available!" ), ), ], indirect=["particles"], ) def test_parse_ctf_star(self, tmpdir_factory, particles, datadir, resolution, apix): outdir = self.get_outdir(tmpdir_factory, particles, datadir) out_lbl = os.path.splitext(os.path.basename(particles.path))[0] if resolution is not None: out_lbl += "_{}".format(resolution) if apix is not None: out_lbl += "_{}".format(apix) out_fl = os.path.join(outdir, f"ctf_{out_lbl}.pkl") in_src = ImageSource.from_file(particles.path, lazy=False, datadir=datadir.path) parser = argparse.ArgumentParser() parse_ctf_star.add_args(parser) args = [particles.path, "-o", out_fl] if resolution is not None: args += ["-D", str(resolution)] if apix is not None: args += ["--Apix", str(apix)] parse_ctf_star.main(parser.parse_args(args)) # The ctf pkl file has N rows and 9 columns # D, Apix, _rlnDefocusU, _rlnDefocusV, _rlnDefocusAngle, _rlnVoltage, # _rlnSphericalAberration, _rlnAmplitudeContrast, _rlnPhaseShift with open(out_fl, "rb") as f: out_ctf = pickle.load(f) assert out_ctf.shape == (in_src.n, 9) assert np.allclose(out_ctf[:, 0], resolution) # D assert np.allclose(out_ctf[:, 1], apix) # Apix @pytest.mark.parametrize("particles", ["toy.star"], indirect=True) def test_write_star_from_mrcs(self, tmpdir_factory, particles, datadir): outdir = self.get_outdir(tmpdir_factory, particles, datadir) out_fl = os.path.join(outdir, "written.star") parsed_ctf = os.path.join(outdir, "ctf_toy_projections_300_1.035.pkl") assert os.path.exists(parsed_ctf), "Upstream tests have failed!" in_imgs = ImageSource.from_file( particles.path, lazy=False, datadir=datadir.path ).images() args = [ os.path.join(pytest.DATADIR, "toy_projections_0-999.mrcs"), "--ctf", parsed_ctf, "-o", out_fl, "--full-path", ] parser = argparse.ArgumentParser() write_star.add_args(parser) write_star.main(parser.parse_args(args)) out_imgs = ImageSource.from_file( out_fl, lazy=False, datadir=datadir.path ).images() assert isinstance(out_imgs, torch.Tensor) assert out_imgs.shape == in_imgs.shape os.remove(out_fl) @pytest.mark.parametrize("particles", ["toy.star", "toy.star-13"], indirect=True) @pytest.mark.parametrize( "use_relion30", [False, True], ids=("relion3.1", "relion3.0") ) def test_write_filter_star(self, tmpdir_factory, particles, datadir, use_relion30): outdir = self.get_outdir(tmpdir_factory, particles, datadir) indices_pkl = os.path.join(outdir, "indices.pkl") out_fl = os.path.join(outdir, "issue150_written_rel30.star") in_src = ImageSource.from_file(particles.path, lazy=False, datadir=datadir.path) with open(indices_pkl, "wb") as f: pickle.dump([11, 3, 2, 4], f) parser = argparse.ArgumentParser() write_star.add_args(parser) args = [particles.path, "-o", out_fl, "--ind", indices_pkl, "--full-path"] if use_relion30: args += ["--relion30"] write_star.main(parser.parse_args(args)) out_src = ImageSource.from_file(out_fl, lazy=False, datadir=datadir.path) assert isinstance(out_src.df, pd.DataFrame) assert out_src.df.shape == (4, 12) out_imgs = out_src.images() assert isinstance(out_imgs, torch.Tensor) assert out_imgs.shape == (4, in_src.D, in_src.D) if use_relion30 or in_src.data_optics is None: assert out_src.data_optics is None else: assert out_src.data_optics.shape == in_src.data_optics.shape os.remove(out_fl) @pytest.mark.parametrize("particles", ["csparc_small", "csparc_big"], indirect=True) def test_filter_cs(tmpdir, particles): # Test writing out a .cs file from an input .cs file, with filtering # write_cs can optionally filter the output based on provided indices, # so we'll use that here indices_pkl = os.path.join(tmpdir, "indices.pkl") out_fl = os.path.join(tmpdir, "cs_filtered.cs") with open(indices_pkl, "wb") as f: pickle.dump([11, 3, 2, 4], f) old_particles = np.load(particles.path) parser = argparse.ArgumentParser() write_cs.add_args(parser) args = parser.parse_args([particles.path, "-o", out_fl, "--ind", indices_pkl]) write_cs.main(args) new_particles = np.load(out_fl) assert new_particles.shape == (4,) assert (new_particles == old_particles[[11, 3, 2, 4]]).all() out_fl2 = os.path.join(tmpdir, "cs_filtered2.cs") parser = argparse.ArgumentParser() filter_cs.add_args(parser) args = parser.parse_args([particles.path, "-o", out_fl2, "--ind", indices_pkl]) filter_cs.main(args) new_particles = np.load(out_fl2) assert new_particles.shape == (4,) assert (new_particles == old_particles[[11, 3, 2, 4]]).all() ================================================ FILE: tests/test_reconstruct_abinit.py ================================================ """Running ab-initio volume reconstruction followed by downstream analyses.""" import pytest import argparse import os.path import pickle import numpy as np import nbformat from nbconvert.preprocessors import ExecutePreprocessor from cryodrgn.commands import ( analyze, abinit, analyze_landscape, analyze_landscape_full, filter, graph_traversal, ) @pytest.mark.parametrize( "particles, indices, ctf", [ ("hand", None, "CTF-Test.100"), ("toy.txt", "random-100", "CTF-Test"), ], indirect=True, ) class TestAbinitHomo: model_args = [ "--zdim", "0", "--lr", ".001", "--dim", "16", "--layers", "2", "--pe-dim", "4", "--t-extent", "4.0", "--t-ngrid", "2", "--nkeptposes", "4", ] def get_outdir(self, tmpdir_factory, particles, ctf, indices): dirname = os.path.join("AbinitHomo", particles.label, ctf.label, indices.label) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir def test_train_model(self, tmpdir_factory, particles, ctf, indices): """Train the initial homogeneous model.""" outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) args = [ particles.path, "-o", outdir, *self.model_args, "--num-epochs", "3", "--epochs-pose-search", "1", "--n-imgs-pretrain", "10", "--no-analysis", "--checkpoint", "1", ] if ctf.path is not None: args += ["--ctf", ctf.path] if indices.path is not None: args += ["--ind", indices.path] parser = argparse.ArgumentParser() abinit.add_args(parser) abinit.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outdir, "weights.2.pkl")) assert os.path.exists(os.path.join(outdir, "weights.3.pkl")) assert not os.path.exists(os.path.join(outdir, "analyze.2")) assert not os.path.exists(os.path.join(outdir, "analyze.3")) def test_load_checkpoint(self, tmpdir_factory, particles, ctf, indices): """Load a checkpoint and continue training.""" outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) new_outdir = os.path.join(outdir, "checkpoint") parser = argparse.ArgumentParser() abinit.add_args(parser) args = [ particles.path, "-o", new_outdir, "--load", os.path.join(outdir, "weights.3.pkl"), *self.model_args, "--num-epochs", "5", "--checkpoint", "3", ] if ctf.path is not None: args += ["--ctf", ctf.path] if indices.path is not None: args += ["--ind", indices.path] abinit.main(parser.parse_args(args)) assert not os.path.exists(os.path.join(new_outdir, "weights.4.pkl")) assert os.path.exists(os.path.join(new_outdir, "weights.5.pkl")) assert not os.path.exists(os.path.join(new_outdir, "analyze.4")) assert os.path.exists(os.path.join(new_outdir, "analyze.5")) @pytest.mark.parametrize( "particles, indices, ctf", [ ("hand", None, "CTF-Test.100"), ("toy.txt", "random-100", "CTF-Test"), ("toy.star", "first-100", "CTF-Test"), ], indirect=True, ids=["hand,no.ind", "toy.txt,ind.rand.100", "toy.star,ind.f100"], ) class TestAbinitHetero: model_args = [ "--zdim", "4", "--lr", ".001", "--dim", "16", "--layers", "2", "--pe-dim", "4", "--t-extent", "4.0", "--t-ngrid", "2", "--nkeptposes", "4", ] def get_outdir(self, tmpdir_factory, particles, ctf, indices): dirname = os.path.join("AbinitHet", particles.label, ctf.label, indices.label) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir def test_train_model(self, tmpdir_factory, particles, ctf, indices): """Train the initial heterogeneous model.""" outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) args = [ particles.path, "-o", outdir, *self.model_args, "--num-epochs", "3", "--epochs-pose-search", "1", "--n-imgs-pretrain", "10", "--no-analysis", "--checkpoint", "1", ] if ctf.path is not None: args += ["--ctf", ctf.path] if indices.path is not None: args += ["--ind", indices.path] parser = argparse.ArgumentParser() abinit.add_args(parser) abinit.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outdir, "weights.2.pkl")) assert os.path.exists(os.path.join(outdir, "weights.3.pkl")) assert not os.path.exists(os.path.join(outdir, "analyze.2")) assert not os.path.exists(os.path.join(outdir, "analyze.3")) @pytest.mark.parametrize( "epoch, vol_start_index", [(3, 1), (2, 1)], ids=["epoch.3,volstart.1", "epoch.2,volstart.1"], ) def test_analyze( self, tmpdir_factory, particles, ctf, indices, epoch, vol_start_index ): """Produce standard analyses for a particular epoch.""" outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) parser = argparse.ArgumentParser() analyze.add_args(parser) analyze.main( parser.parse_args( [ outdir, str(epoch), # Epoch number to analyze - 1-indexed "--pc", "3", # Number of principal component traversals to generate "--ksample", "10", # Number of kmeans samples to generate "--vol-start-index", str(vol_start_index), ] ) ) kmeans_dir = os.path.join(outdir, f"analyze.{epoch}", "kmeans10") for i in range(vol_start_index, 10 + vol_start_index): assert os.path.exists(os.path.join(kmeans_dir, f"vol_{i:03d}.mrc")) assert not os.path.exists( os.path.join(kmeans_dir, f"vol_{(10 + vol_start_index):03d}.mrc") ) def test_load_checkpoint(self, tmpdir_factory, particles, ctf, indices): """Load a checkpoint and continue training.""" outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) new_outdir = os.path.join(outdir, "checkpoint") parser = argparse.ArgumentParser() abinit.add_args(parser) args = [ particles.path, "-o", new_outdir, "--load", os.path.join(outdir, "weights.3.pkl"), *self.model_args, "--num-epochs", "5", "--checkpoint", "3", ] if ctf.path is not None: args += ["--ctf", ctf.path] if indices.path is not None: args += ["--ind", indices.path] abinit.main(parser.parse_args(args)) assert not os.path.exists(os.path.join(new_outdir, "weights.4.pkl")) assert os.path.exists(os.path.join(new_outdir, "weights.5.pkl")) assert not os.path.exists(os.path.join(new_outdir, "analyze.4")) assert os.path.exists(os.path.join(new_outdir, "analyze.5")) def test_load_poses(self, tmpdir_factory, particles, ctf, indices): """Load poses and continue training.""" outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) new_outdir = os.path.join(outdir, "checkpoint-poses") parser = argparse.ArgumentParser() abinit.add_args(parser) args = [ particles.path, "-o", new_outdir, "--load-poses", os.path.join(outdir, "pose.1.pkl"), *self.model_args, "--num-epochs", "4", "--epochs-pose-search", "2", "--checkpoint", "2", "--no-analysis", ] if ctf.path is not None: args += ["--ctf", ctf.path] if indices.path is not None: args += ["--ind", indices.path] abinit.main(parser.parse_args(args)) assert not os.path.exists(os.path.join(new_outdir, "weights.3.pkl")) assert os.path.exists(os.path.join(new_outdir, "weights.4.pkl")) assert not os.path.exists(os.path.join(new_outdir, "analyze.4")) @pytest.mark.parametrize("nb_lbl", ["cryoDRGN_figures", "cryoDRGN_filtering"]) def test_notebooks(self, tmpdir_factory, particles, ctf, indices, nb_lbl): """Execute the demonstration Jupyter notebooks produced by analysis.""" outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) orig_cwd = os.path.abspath(os.getcwd()) os.chdir(os.path.join(outdir, "analyze.2")) assert os.path.exists(f"{nb_lbl}.ipynb"), "Upstream tests have failed!" with open(f"{nb_lbl}.ipynb") as ff: nb_in = nbformat.read(ff, nbformat.NO_CONVERT) ExecutePreprocessor(timeout=600, kernel_name="python3").preprocess(nb_in) os.chdir(orig_cwd) @pytest.mark.parametrize("plotind", [False, True], ids=["dontsave.ind", "save.ind"]) @pytest.mark.parametrize( "epoch", [ 2, pytest.param( None, marks=pytest.mark.xfail( raises=ValueError, reason="missing analysis epoch" ), ), ], ids=["epoch.2", "epoch.None"], ) def test_interactive_filtering( self, tmpdir_factory, particles, ctf, indices, epoch, plotind ): """Launch interface for filtering particles using model covariates.""" outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) parser = argparse.ArgumentParser() filter.add_args(parser) args = [outdir, "--force"] if epoch is not None: args += ["--epoch", str(epoch)] sel_dir = os.path.join(outdir, f"analyze.{epoch}") else: sel_dir = os.path.join(outdir, "analyze.3") args += ["--sel-dir", sel_dir] if plotind: ind_fl = os.path.join(outdir, "tmp_ind_test.pkl") with open(ind_fl, "wb") as f: pickle.dump(np.array([1, 2]), f) args += ["--plot-inds", ind_fl] filter.main(parser.parse_args(args)) if plotind: assert os.path.exists(os.path.join(sel_dir, "indices.pkl")) with open(os.path.join(sel_dir, "indices.pkl"), "rb") as f: inds = pickle.load(f) assert isinstance(inds, np.ndarray) assert len(inds) == 2 assert os.path.exists(os.path.join(sel_dir, "indices_inverse.pkl")) with open(os.path.join(sel_dir, "indices_inverse.pkl"), "rb") as f: inv_inds = pickle.load(f) assert isinstance(inv_inds, np.ndarray) else: assert not os.path.exists(os.path.join(sel_dir, "indices.pkl")) assert not os.path.exists(os.path.join(sel_dir, "indices_inverse.pkl")) def test_graph_traversal(self, tmpdir_factory, particles, ctf, indices): outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) parser = argparse.ArgumentParser() graph_traversal.add_args(parser) args = parser.parse_args( [ os.path.join(outdir, "z.3.pkl"), "--anchors", "3", "5", "8", "--max-neighbors", "50", "--avg-neighbors", "50", "--outind", os.path.join(outdir, "graph_traversal_path.3.txt"), "--outtxt", os.path.join(outdir, "graph_traversal_zpath.3.txt"), ] ) graph_traversal.main(args) def test_analyze_landscape(self, tmpdir_factory, particles, ctf, indices): outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) parser = argparse.ArgumentParser() analyze_landscape.add_args(parser) args = parser.parse_args( [ outdir, "3", "--sketch-size", "10", "-M", "3", "--pc-dim", "5", "--downsample", "64", ] ) analyze_landscape.main(args) assert os.path.exists(os.path.join(outdir, "landscape.3")) assert os.path.exists(os.path.join(outdir, "landscape.3", "umap.pkl")) assert os.path.exists(os.path.join(outdir, "landscape.3", "vol_pca_obj.pkl")) assert os.path.exists(os.path.join(outdir, "landscape.3", "kmeans10")) for i in range(1, 11): assert os.path.exists( os.path.join(outdir, "landscape.3", "kmeans10", f"vol_{i:03d}.mrc") ) def test_analyze_landscape_full(self, tmpdir_factory, particles, ctf, indices): outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) parser = argparse.ArgumentParser() analyze_landscape_full.add_args(parser) args = parser.parse_args([outdir, "3", "-N", "10", "--downsample", "64"]) analyze_landscape_full.main(args) landfull_dir = os.path.join(outdir, "landscape.3", "landscape_full") assert os.path.exists(os.path.join(landfull_dir, "vol_pca_sampled.pkl")) assert os.path.exists(os.path.join(landfull_dir, "z.sampled.pkl")) ================================================ FILE: tests/test_reconstruct_abinit_old.py ================================================ """Running ab-initio volume reconstruction followed by downstream analyses.""" import pytest import argparse import os.path import shutil import pickle import numpy as np import nbformat from nbconvert.preprocessors import ExecutePreprocessor from cryodrgn.commands import ( analyze, eval_vol, filter, graph_traversal, abinit_het_old, analyze_landscape, analyze_landscape_full, ) @pytest.mark.parametrize( "particles, indices, ctf", [ ("hand", None, None), ("hand", None, "CTF-Test.100"), ("toy.txt", "random-100", "CTF-Test"), ("toy.star", "first-100", "CTF-Test"), ("toy.star-13", None, None), ], indirect=True, ids=[ "hand,no.ind,no.ctf", "hand,no.ind,with.ctf", "toy.txt,ind.rand.100,with.ctf", "toy.star,ind.f100,with.ctf", "toy.star-13,no.ind,no.ctf", ], ) class TestAbinitHetero: model_args = [ "--zdim", "4", "--lr", ".001", "--enc-dim", "8", "--enc-layers", "2", "--dec-dim", "8", "--dec-layers", "2", "--pe-dim", "8", "--t-ngrid", "2", "--ps-freq", "2", "--nkeptposes", "4", ] def get_outdir(self, tmpdir_factory, particles, ctf, indices): dirname = os.path.join("AbinitHet", particles.label, ctf.label, indices.label) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir def test_train_model(self, tmpdir_factory, particles, ctf, indices): """Train the initial heterogeneous model.""" outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) args = [ particles.path, "-o", outdir, *self.model_args, "--seed", "0", "--shuffle-seed", "0", "--pretrain", "1", "--num-epochs", "3", "--no-analysis", ] if ctf.path is not None: args += ["--ctf", ctf.path] if indices.path is not None: args += ["--ind", indices.path] parser = argparse.ArgumentParser() abinit_het_old.add_args(parser) abinit_het_old.main(parser.parse_args(args)) assert not os.path.exists(os.path.join(outdir, "analyze.2")) @pytest.mark.parametrize( "epoch, vol_start_index", [(2, 1), (1, 0)], ids=["epoch.2,volstart.1", "epoch.1,volstart.0"], ) def test_analyze( self, tmpdir_factory, particles, ctf, indices, epoch, vol_start_index ): """Produce standard analyses for a particular epoch.""" outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) parser = argparse.ArgumentParser() analyze.add_args(parser) analyze.main( parser.parse_args( [ outdir, str(epoch), # Epoch number to analyze - 1-indexed "--pc", "3", # Number of principal component traversals to generate "--ksample", "10", # Number of kmeans samples to generate "--vol-start-index", str(vol_start_index), ] ) ) kmeans_dir = os.path.join(outdir, f"analyze.{epoch}", "kmeans10") for i in range(vol_start_index, 10 + vol_start_index): assert os.path.exists(os.path.join(kmeans_dir, f"vol_{i:03d}.mrc")) assert not os.path.exists( os.path.join(kmeans_dir, f"vol_{(10 + vol_start_index):03d}.mrc") ) @pytest.mark.parametrize( "nb_lbl", ["cryoDRGN_figures", "cryoDRGN_viz", "cryoDRGN_filtering"] ) def test_notebooks(self, tmpdir_factory, particles, ctf, indices, nb_lbl): """Execute the demonstration Jupyter notebooks produced by analysis.""" outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) orig_cwd = os.path.abspath(os.getcwd()) os.chdir(os.path.join(outdir, "analyze.2")) assert os.path.exists(f"{nb_lbl}.ipynb"), "Upstream tests have failed!" with open(f"{nb_lbl}.ipynb") as ff: nb_in = nbformat.read(ff, nbformat.NO_CONVERT) ExecutePreprocessor(timeout=600, kernel_name="python3").preprocess(nb_in) os.chdir(orig_cwd) @pytest.mark.parametrize("plotind", [False, True], ids=["dontsave.ind", "save.ind"]) @pytest.mark.parametrize( "epoch", [ 2, pytest.param( None, marks=pytest.mark.xfail( raises=ValueError, reason="missing analysis epoch" ), ), ], ids=["epoch.2", "epoch.None"], ) def test_interactive_filtering( self, tmpdir_factory, particles, ctf, indices, epoch, plotind ): """Launch interface for filtering particles using model covariates.""" outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) parser = argparse.ArgumentParser() filter.add_args(parser) args = [outdir, "--force"] if epoch is not None: args += ["--epoch", str(epoch)] sel_dir = os.path.join(outdir, f"analyze.{epoch}") else: sel_dir = os.path.join(outdir, "analyze.3") args += ["--sel-dir", sel_dir] if plotind: ind_fl = os.path.join(outdir, "tmp_ind_test.pkl") with open(ind_fl, "wb") as f: pickle.dump(np.array([1, 2]), f) args += ["--plot-inds", ind_fl] filter.main(parser.parse_args(args)) if plotind: assert os.path.exists(os.path.join(sel_dir, "indices.pkl")) with open(os.path.join(sel_dir, "indices.pkl"), "rb") as f: inds = pickle.load(f) assert isinstance(inds, np.ndarray) assert len(inds) == 2 assert os.path.exists(os.path.join(sel_dir, "indices_inverse.pkl")) with open(os.path.join(sel_dir, "indices_inverse.pkl"), "rb") as f: inv_inds = pickle.load(f) assert isinstance(inv_inds, np.ndarray) else: assert not os.path.exists(os.path.join(sel_dir, "indices.pkl")) assert not os.path.exists(os.path.join(sel_dir, "indices_inverse.pkl")) @pytest.mark.parametrize("epoch", [2, 3], ids=["epoch.2", "epoch.3"]) def test_graph_traversal(self, tmpdir_factory, particles, ctf, indices, epoch): outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) parser = argparse.ArgumentParser() graph_traversal.add_args(parser) args = parser.parse_args( [ os.path.join(outdir, f"z.{epoch}.pkl"), "--anchors", "5", "2", "10", "--max-neighbors", "100", "--avg-neighbors", "100", "--outind", os.path.join(outdir, f"graph_traversal_path.{epoch}.txt"), "--outtxt", os.path.join(outdir, f"graph_traversal_zpath.{epoch}.txt"), ] ) graph_traversal.main(args) assert os.path.exists( os.path.join(outdir, f"graph_traversal_zpath.{epoch}.txt") ), "graph_traversal must write z-path; check anchors / NN graph for this seed" def test_analyze_landscape(self, tmpdir_factory, particles, ctf, indices): outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) parser = argparse.ArgumentParser() analyze_landscape.add_args(parser) args = parser.parse_args( [ outdir, "2", "--sketch-size", "10", "-M", "3", "--pc-dim", "5", "--downsample", "16", ] ) analyze_landscape.main(args) def test_analyze_landscape_full(self, tmpdir_factory, particles, ctf, indices): outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) parser = argparse.ArgumentParser() analyze_landscape_full.add_args(parser) args = parser.parse_args([outdir, "2", "-N", "10", "--downsample", "16"]) analyze_landscape_full.main(args) def test_eval_volume(self, tmpdir_factory, particles, ctf, indices): outdir = self.get_outdir(tmpdir_factory, particles, indices, ctf) parser = argparse.ArgumentParser() eval_vol.add_args(parser) args = parser.parse_args( [ os.path.join(outdir, "weights.3.pkl"), "--config", os.path.join(outdir, "config.yaml"), "--zfile", os.path.join(outdir, "graph_traversal_zpath.3.txt"), "-o", os.path.join(outdir, "eval_vols"), ] ) eval_vol.main(args) shutil.rmtree(outdir) @pytest.mark.parametrize( "abinit_dir", [{"zdim": zdim} for zdim in [0, 4, 8]], indirect=True ) def test_abinit_checkpoint_analysis_and_backproject(abinit_dir): abinit_dir.train() abinit_dir.train(load_epoch=1) abinit_dir.backproject() ================================================ FILE: tests/test_reconstruct_fixed.py ================================================ """Running an experiment of training followed by downstream analyses.""" import pytest import argparse import os.path import shutil import pickle import random import nbformat from nbclient.exceptions import CellExecutionError from nbconvert.preprocessors import ExecutePreprocessor import numpy as np from cryodrgn.commands import ( analyze, analyze_landscape, analyze_landscape_full, direct_traversal, eval_images, eval_vol, filter, graph_traversal, train_nn, train_vae, train_dec, ) from cryodrgn.commands_utils import clean, plot_classes from cryodrgn.source import ImageSource from cryodrgn import utils @pytest.mark.parametrize("train_cmd", ["train_vae", "train_dec"]) @pytest.mark.parametrize( "particles", ["toy.mrcs", "toy.txt", "toy.star"], indirect=True ) @pytest.mark.parametrize("poses", ["toy-poses"], indirect=True) @pytest.mark.parametrize( "indices", [None, "random-100"], indirect=True, ids=["no.indices", "with.indices"] ) class TestFixedHetero: def get_outdir(self, tmpdir_factory, train_cmd, particles, poses, ctf, indices): dirname = os.path.join( "FixHet", train_cmd, particles.label, poses.label, ctf.label, indices.label ) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir @pytest.mark.parametrize( "ctf", [None, "CTF-Test"], indirect=True, ids=["no.CTF", "with.CTF"] ) def test_train_model( self, tmpdir_factory, train_cmd, particles, poses, ctf, indices ): """Train the initial heterogeneous model.""" outdir = self.get_outdir( tmpdir_factory, train_cmd, particles, indices, poses, ctf ) args = [ particles.path, "-o", outdir, "--lr", ".0001", "--num-epochs", "3", "--seed", "0", "--poses", poses.path, "--zdim", "10", "--pe-type", "gaussian", "--multigpu", "--no-analysis", ] if train_cmd == "train_vae": args += ["--tdim", "8", "--enc-dim", "8", "--dec-dim", "8"] elif train_cmd == "train_dec": args += ["--dim", "8", "--layers", "2"] if ctf.path is not None: args += ["--ctf", ctf.path] if indices.path is not None: args += ["--ind", indices.path] parser = argparse.ArgumentParser() train_module = ( train_vae if train_cmd == "train_vae" else train_dec if train_cmd == "train_dec" else None ) train_module.add_args(parser) train_module.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outdir, "weights.3.pkl")) assert not os.path.exists(os.path.join(outdir, "weights.4.pkl")) assert not os.path.exists(os.path.join(outdir, "analyze.3")) @pytest.mark.parametrize( "ctf, load", [(None, "latest"), ("CTF-Test", 2)], indirect=["ctf"], ids=["no.CTF,load.latest", "with.CTF,load.epoch.2"], ) def test_train_from_checkpoint( self, tmpdir_factory, train_cmd, particles, poses, ctf, indices, load, ): """Load a cached model and run for another epoch, now without --multigpu.""" outdir = self.get_outdir( tmpdir_factory, train_cmd, particles, indices, poses, ctf ) if isinstance(load, int): load = os.path.join(outdir, f"weights.{load}.pkl") args = [ particles.path, "-o", outdir, "--lr", ".0001", "--num-epochs", "4", "--seed", "0", "--poses", poses.path, "--zdim", "10", "--pe-type", "gaussian", "--load", load, ] if train_cmd == "train_vae": args += ["--tdim", "8", "--enc-dim", "8", "--dec-dim", "8"] elif train_cmd == "train_dec": args += ["--dim", "8", "--layers", "2"] if ctf.path is not None: args += ["--ctf", ctf.path] if indices.path is not None: args += ["--ind", indices.path] parser = argparse.ArgumentParser() train_module = ( train_vae if train_cmd == "train_vae" else train_dec if train_cmd == "train_dec" else None ) train_module.add_args(parser) train_module.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outdir, "weights.4.pkl")) assert not os.path.exists(os.path.join(outdir, "weights.5.pkl")) @pytest.mark.parametrize( "ctf, epoch", [("CTF-Test", 3), (None, 4), ("CTF-Test", 4)], indirect=["ctf"] ) def test_analyze( self, tmpdir_factory, train_cmd, particles, poses, ctf, indices, epoch ): """Produce standard analyses for a particular epoch.""" outdir = self.get_outdir( tmpdir_factory, train_cmd, particles, indices, poses, ctf ) parser = argparse.ArgumentParser() analyze.add_args(parser) analyze.main(parser.parse_args([outdir, str(epoch)])) assert os.path.exists(os.path.join(outdir, f"analyze.{epoch}")) @pytest.mark.parametrize( "nb_lbl, ctf", [ ("cryoDRGN_filtering", "CTF-Test"), ("cryoDRGN_figures", "CTF-Test"), ("cryoDRGN_viz", "CTF-Test"), pytest.param( "cryoDRGN_filtering", None, marks=pytest.mark.xfail( raises=CellExecutionError, reason="need CTFs for filtering ntbook" ), ), ("cryoDRGN_figures", None), ], indirect=["ctf"], ) def test_notebooks( self, tmpdir_factory, train_cmd, particles, poses, ctf, indices, nb_lbl ): """Execute the demonstration Jupyter notebooks produced by analysis.""" outdir = self.get_outdir( tmpdir_factory, train_cmd, particles, indices, poses, ctf ) orig_cwd = os.path.abspath(os.getcwd()) os.chdir(os.path.join(outdir, "analyze.4")) assert os.path.exists(f"{nb_lbl}.ipynb") with open(f"{nb_lbl}.ipynb") as ff: nb_in = nbformat.read(ff, nbformat.NO_CONVERT) try: ExecutePreprocessor(timeout=600, kernel_name="python3").preprocess(nb_in) except CellExecutionError as e: os.chdir(orig_cwd) raise e os.chdir(orig_cwd) @pytest.mark.parametrize("plotind", [False, True], ids=["dontsave.ind", "save.ind"]) @pytest.mark.parametrize( "ctf, epoch", [("CTF-Test", 3), ("CTF-Test", None), (None, None)], indirect=["ctf"], ids=["with.CTF,epoch.3", "with.CTF,last.epoch", "no.CTF,last.epoch"], ) def test_interactive_filtering( self, tmpdir_factory, train_cmd, particles, poses, ctf, indices, epoch, plotind, ): """Launch interface for filtering particles using model covariates.""" outdir = self.get_outdir( tmpdir_factory, train_cmd, particles, indices, poses, ctf ) parser = argparse.ArgumentParser() filter.add_args(parser) args = [outdir, "--force"] if epoch is not None: args += ["--epoch", str(epoch)] sel_dir = os.path.join(outdir, f"analyze.{epoch}") else: sel_dir = os.path.join(outdir, "analyze.4") args += ["--sel-dir", sel_dir] if plotind: ind_fl = os.path.join(outdir, "tmp_ind_test.pkl") with open(ind_fl, "wb") as f: pickle.dump(np.array([1, 2]), f) args += ["--plot-inds", ind_fl] filter.main(parser.parse_args(args)) if plotind: assert os.path.exists(os.path.join(sel_dir, "indices.pkl")) with open(os.path.join(sel_dir, "indices.pkl"), "rb") as f: inds = pickle.load(f) assert isinstance(inds, np.ndarray) assert len(inds) == 2 assert os.path.exists(os.path.join(sel_dir, "indices_inverse.pkl")) with open(os.path.join(sel_dir, "indices_inverse.pkl"), "rb") as f: inv_inds = pickle.load(f) assert isinstance(inv_inds, np.ndarray) else: assert not os.path.exists(os.path.join(sel_dir, "indices.pkl")) assert not os.path.exists(os.path.join(sel_dir, "indices_inverse.pkl")) @pytest.mark.parametrize( "ctf, downsample_dim, flip_vol, sketch_size, num_clusters, vol_start_index", [ (None, "16", False, 10, 3, None), ("CTF-Test", "16", True, 5, 5, 1), ("CTF-Test", "16", False, 5, 3, 0), pytest.param( "CTF-Test", None, False, 5, 5, None, marks=pytest.mark.xfail( raises=ValueError, reason="box size > resolution" ), ), ], indirect=["ctf"], ids=[ "no.CTF,downsample.16,sketch.10,clusters.3", "with.CTF,downsample.16,flipvol,sketch.5,clusters.5", "with.CTF,downsample.32,flipvol,sketch.5,clusters.5,0-indexed", "with.CTF,downsample.None,sketch.5,clusters.5", ], ) def test_landscape( self, tmpdir_factory, train_cmd, particles, poses, ctf, indices, downsample_dim, flip_vol, sketch_size, num_clusters, vol_start_index, ): outdir = self.get_outdir( tmpdir_factory, train_cmd, particles, indices, poses, ctf, ) args = [ outdir, "4", # Epoch number to analyze - 1-indexed "--sketch-size", str(sketch_size), # Number of volumes to generate for analysis "--pc-dim", "5", "-M", str(num_clusters), ] if downsample_dim: args += ["--downsample", downsample_dim] if flip_vol: args += ["--flip"] if vol_start_index is not None: args += ["--vol-start-index", str(vol_start_index)] parser = argparse.ArgumentParser() analyze_landscape.add_args(parser) analyze_landscape.main(parser.parse_args(args)) lndscp_dir = os.path.join(outdir, "landscape.4") assert os.path.exists(lndscp_dir) assert os.path.exists(os.path.join(lndscp_dir, "umap.pkl")) assert os.path.exists(os.path.join(lndscp_dir, "vol_pca_obj.pkl")) kmeans_dir = os.path.join(lndscp_dir, f"kmeans{sketch_size}") assert os.path.exists(kmeans_dir) vi = vol_start_index if vol_start_index is not None else 1 for i in range(vi, vi + num_clusters): assert os.path.exists(os.path.join(kmeans_dir, f"vol_{i:03d}.mrc")) @pytest.mark.parametrize( "ctf, downsample_dim, flip_vol", [ (None, "16", False), ("CTF-Test", "16", True), pytest.param( "CTF-Test", "64", False, marks=pytest.mark.xfail( raises=AssertionError, reason="box size > resolution" ), ), ], indirect=["ctf"], ids=[ "no.CTF,downsample.16,flip.False", "with.CTF,downsample.16,flip.True", "with.CTF,downsample.64,flip.False", ], ) def test_landscape_full( self, tmpdir_factory, train_cmd, particles, poses, ctf, indices, downsample_dim, flip_vol, ): outdir = self.get_outdir( tmpdir_factory, train_cmd, particles, indices, poses, ctf ) args = [outdir, "4", "-N", "20"] if downsample_dim is not None: args += ["--downsample", downsample_dim] if flip_vol: args += ["--flip"] parser = argparse.ArgumentParser() analyze_landscape_full.add_args(parser) analyze_landscape_full.main(parser.parse_args(args)) @pytest.mark.parametrize("ctf", ["CTF-Test"], indirect=True, ids=["with.CTF"]) def test_landscape_notebook( self, tmpdir_factory, train_cmd, particles, poses, ctf, indices ): """Execute the demo Jupyter notebooks produced by landscape analysis.""" outdir = self.get_outdir( tmpdir_factory, train_cmd, particles, indices, poses, ctf ) orig_cwd = os.path.abspath(os.getcwd()) os.chdir(os.path.join(outdir, "landscape.4")) notebook_fl = "cryoDRGN_analyze_landscape.ipynb" assert os.path.exists(notebook_fl) with open(notebook_fl) as ff: nb_in = nbformat.read(ff, nbformat.NO_CONVERT) try: ExecutePreprocessor(timeout=600, kernel_name="python3").preprocess(nb_in) except CellExecutionError as e: os.chdir(orig_cwd) raise e os.chdir(orig_cwd) @pytest.mark.parametrize( "ctf, seed, steps, points", [ (None, 915, 2, None), ("CTF-Test", 321, 3, None), ("CTF-Test", 701, 2, 3), ("CTF-Test", 544, 3, 10), ], indirect=["ctf"], ids=[ "no.CTF,two.steps,default.points", "with.CTF,three.steps,default.points", "with.CTF,two.steps,three.points", "with.CTF,three.steps,ten.points", ], ) def test_direct_traversal( self, tmpdir_factory, train_cmd, particles, poses, ctf, indices, seed, steps, points, ): outdir = self.get_outdir( tmpdir_factory, train_cmd, particles, indices, poses, ctf ) random.seed(seed) anchors = [str(anchor) for anchor in random.sample(range(100), steps)] parser = argparse.ArgumentParser() direct_traversal.add_args(parser) args = [os.path.join(outdir, "z.4.pkl"), "--anchors"] + anchors if points is not None: args += ["-n", str(points)] direct_traversal.main(parser.parse_args(args)) @pytest.mark.parametrize( "ctf, epoch, seed, steps", [(None, 4, 915, 5), ("CTF-Test", 3, 321, 2), ("CTF-Test", 4, 655, 3)], indirect=["ctf"], ) def test_graph_traversal( self, tmpdir_factory, train_cmd, particles, poses, ctf, indices, epoch, seed, steps, ): outdir = self.get_outdir( tmpdir_factory, train_cmd, particles, indices, poses, ctf ) random.seed(seed) if steps == 2: anchors = ["95", "35"] else: anchors = ["95"] anchors += [ str(anchor) for anchor in random.sample( list(set(range(100)) - {"95", "35"}), steps - 2 ) ] anchors += ["35"] parser = argparse.ArgumentParser() graph_traversal.add_args(parser) args = parser.parse_args( [ os.path.join(outdir, f"z.{epoch}.pkl"), "--anchors", ] + anchors + ["--max-neighbors", "20", "--avg-neighbors", "10"] + [ "--outind", os.path.join(outdir, f"graph_traversal_path.{epoch}.txt"), "--outtxt", os.path.join(outdir, f"graph_traversal_zpath.{epoch}.txt"), ] ) graph_traversal.main(args) @pytest.mark.parametrize("ctf", ["CTF-Test"], indirect=True, ids=["with.CTF"]) @pytest.mark.parametrize("epoch", [3, 4]) def test_eval_volume( self, tmpdir_factory, train_cmd, particles, poses, ctf, indices, epoch ): outdir = self.get_outdir( tmpdir_factory, train_cmd, particles, indices, poses, ctf ) parser = argparse.ArgumentParser() eval_vol.add_args(parser) args = parser.parse_args( [ os.path.join(outdir, f"weights.{epoch}.pkl"), "--config", os.path.join(outdir, "config.yaml"), "--zfile", os.path.join(outdir, f"graph_traversal_zpath.{epoch}.txt"), "-o", os.path.join(outdir, "eval_vols"), ] ) eval_vol.main(args) @pytest.mark.parametrize("ctf", ["CTF-Test"], indirect=True, ids=["with.CTF"]) @pytest.mark.parametrize("epoch", [3, 4]) def test_eval_images( self, tmpdir_factory, train_cmd, particles, poses, ctf, indices, epoch ): outdir = self.get_outdir( tmpdir_factory, train_cmd, particles, indices, poses, ctf ) args = eval_images.add_args(argparse.ArgumentParser()).parse_args( [ particles.path, os.path.join(outdir, f"weights.{epoch}.pkl"), "--config", os.path.join(outdir, "config.yaml"), "-o", os.path.join(outdir, f"out_eval_images_losses.{epoch}.pkl"), "--out-z", os.path.join(outdir, f"out_eval_images_z.{epoch}.pkl"), "--poses", poses.path, "--log-interval", "1", "--verbose", ] ) if train_cmd == "train_dec": with pytest.raises(NotImplementedError): eval_images.main(args) else: eval_images.main(args) @pytest.mark.parametrize("ctf", ["CTF-Test"], indirect=True, ids=["with.CTF"]) @pytest.mark.parametrize( "epoch, palette, plot_outdir, plot_types", [ (-1, "rocket", None, None), pytest.param( 4, "Rocket", None, None, marks=pytest.mark.xfail( raises=ValueError, reason="palette not available in seaborn!" ), ), (3, None, None, ["kde", "scatter"]), (4, None, "plots", ["kde"]), ], ids=[ "plot.defaults", "plot.defaults,bad.palette", "all.plots,epoch.3", "kdeplot.only,chosen.outdir", ], ) def test_plot_classes( self, tmpdir_factory, train_cmd, particles, poses, ctf, indices, epoch, palette, plot_outdir, plot_types, ): outdir = self.get_outdir( tmpdir_factory, train_cmd, particles, indices, poses, ctf ) ind = utils.load_pkl(indices.path) if indices.path is not None else None particles_n = ImageSource.from_file(particles.path, indices=ind, lazy=True).n lbl_file = os.path.join(outdir, "plot-classes.pkl") if not os.path.exists(lbl_file): labels = np.array([0 if i % 3 == 0 else 1 for i in range(particles_n)]) utils.save_pkl(labels, lbl_file) parser = argparse.ArgumentParser() plot_classes.add_args(parser) args = [outdir, str(epoch), "--labels", lbl_file] if palette is not None: args += ["--palette", palette] if plot_outdir is not None: args += ["--outdir", os.path.join(outdir, plot_outdir)] if plot_types is not None: args += ["--plot-types"] + plot_types plot_classes.main(parser.parse_args(args)) if plot_outdir is not None: use_outdir = os.path.join(outdir, plot_outdir) elif epoch == -1: use_outdir = os.path.join(outdir, "analyze") else: use_outdir = os.path.join(outdir, f"analyze.{epoch}") if plot_types is None: plot_types = ["scatter"] scatter_fl = os.path.join(use_outdir, "umap_scatter_classes.png") kde_fl = os.path.join(use_outdir, "umap_kde_classes.png") assert os.path.exists(scatter_fl) == ("scatter" in plot_types) assert os.path.exists(kde_fl) == ("kde" in plot_types) @pytest.mark.parametrize("ctf", [None, "CTF-Test"], indirect=True) def test_clean_all(self, tmpdir_factory, train_cmd, particles, poses, ctf, indices): outdir = self.get_outdir( tmpdir_factory, train_cmd, particles, indices, poses, ctf ) parser = argparse.ArgumentParser() clean.add_args(parser) clean.main(parser.parse_args([os.path.relpath(outdir)])) shutil.rmtree(outdir) @pytest.mark.parametrize( "particles", ["toy.mrcs", "toy.star", "toy.txt"], indirect=True ) @pytest.mark.parametrize("poses", ["toy-poses", "toy-angles"], indirect=True) @pytest.mark.parametrize("batch_size", ["24", "36"], ids=("batch24", "batch36")) @pytest.mark.parametrize("use_amp", [False, True], ids=("no-amp", "use-amp")) def test_homogeneous_with_poses(tmpdir, particles, poses, batch_size, use_amp): args = [ particles.path, "-o", str(tmpdir), "-n", "10", "--poses", poses.path, "--dim", "12", "-b", batch_size, ] if not use_amp: args += ["--no-amp"] parser = argparse.ArgumentParser() train_nn.add_args(parser) train_nn.main(parser.parse_args(args)) assert "weights.10.pkl" in os.listdir(tmpdir) @pytest.mark.parametrize( "train_dir", [{"train_cmd": "train_nn", "epochs": 5}, {"train_cmd": "train_vae", "epochs": 5}], indirect=True, ) @pytest.mark.parametrize("load_epoch", [1, 3]) @pytest.mark.parametrize("train_epochs", [4, 5, 6]) def test_frompose_train_and_from_checkpoint(trained_dir, load_epoch, train_epochs): trained_dir.train_load_epoch(load_epoch, train_epochs) @pytest.mark.parametrize("particles", ["tilts.star"], indirect=True) @pytest.mark.parametrize("indices", [None, "just-4"], indirect=True) @pytest.mark.parametrize("poses", ["tilt-poses"], indirect=True) @pytest.mark.parametrize("ctf", ["CTF-Tilt"], indirect=True) @pytest.mark.parametrize("datadir", ["default-datadir"], indirect=True) class TestStarFixedHomo: """Run reconstructions using particles from a .star file as input.""" def test_train_model(self, tmpdir, particles, indices, poses, ctf, datadir): args = [ particles.path, "--datadir", datadir.path, "--poses", poses.path, "--ctf", ctf.path, "-o", str(tmpdir), "--dim", "32", ] if indices.path is not None: args += ["--ind", indices.path] parser = argparse.ArgumentParser() train_nn.add_args(parser) train_nn.main(parser.parse_args(args)) ================================================ FILE: tests/test_reconstruct_tilt.py ================================================ """Running an experiment of training followed by downstream analyses.""" import pytest import argparse import os.path import shutil import pickle import numpy as np import nbformat from nbconvert.preprocessors import ExecutePreprocessor from cryodrgn.commands import ( analyze, backproject_voxel, train_vae, abinit_homo_old, abinit_het_old, filter, ) from cryodrgn.commands_utils import filter_star from cryodrgn.dataset import TiltSeriesData from cryodrgn import utils @pytest.mark.parametrize("particles", ["tilts.star"], indirect=True) @pytest.mark.parametrize( "indices, ntilts", [("just-4", None), ("just-5", None), ("just-4", 30), ("just-5", 3)], indirect=["indices"], ) @pytest.mark.parametrize("poses", ["tilt-poses"], indirect=True) @pytest.mark.parametrize("ctf", ["CTF-Tilt"], indirect=True) @pytest.mark.parametrize("datadir", ["default-datadir"], indirect=True) class TestTiltFixedHetero: """Run heterogeneous reconstruction using tilt series from a .star file and poses. We use two sets of indices, one that produces a tilt series with all particles having the same number of tilts and another that produces a ragged tilt-series. """ def get_outdir( self, tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts ): dirname = os.path.join( "TiltFixedHetero", particles.label, poses.label, ctf.label, indices.label, datadir.label, f"ntilts.{ntilts}" if ntilts is not None else "ntilts.def", ) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir def test_train_model( self, tmpdir_factory, particles, indices, poses, ctf, datadir, ntilts ): outdir = self.get_outdir( tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts ) args = [ particles.path, "--datadir", datadir.path, "--encode-mode", "tilt", "--poses", poses.path, "--ctf", ctf.path, "--num-epochs", "5", "--zdim", "4", "-o", outdir, "--tdim", "16", "--enc-dim", "16", "--dec-dim", "16", "--no-analysis", ] if indices.path is not None: args += ["--ind", indices.path] if ntilts is not None: args += ["--ntilts", str(ntilts)] parser = argparse.ArgumentParser() train_vae.add_args(parser) args = parser.parse_args(args) train_vae.main(args) def test_filter_command( self, tmpdir_factory, particles, indices, poses, ctf, datadir, ntilts ): outdir = self.get_outdir( tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts ) # filter the tilt-series particles args = [ particles.path, "--et", "-o", os.path.join(outdir, "filtered_sta_testing_bin8.star"), ] if indices.path is not None: args += ["--ind", indices.path] parser = argparse.ArgumentParser() filter_star.add_args(parser) filter_star.main(parser.parse_args(args)) # need to filter poses and CTFs manually due to tilt indices pt, tp = TiltSeriesData.parse_particle_tilt(particles.path) ind = utils.load_pkl(indices.path) new_ind = ind[:3] tilt_ind = TiltSeriesData.particles_to_tilts(pt, ind) rot, trans = utils.load_pkl(poses.path) rot, trans = rot[tilt_ind], trans[tilt_ind] utils.save_pkl((rot, trans), os.path.join(outdir, "filtered_sta_pose.pkl")) ctf_mat = utils.load_pkl(ctf.path)[tilt_ind] utils.save_pkl(ctf_mat, os.path.join(outdir, "filtered_sta_ctf.pkl")) utils.save_pkl(new_ind, os.path.join(outdir, "filtered_ind.pkl")) args = [ os.path.join(outdir, "filtered_sta_testing_bin8.star"), "--datadir", datadir.path, "--encode-mode", "tilt", "--ntilts", "5", "--poses", os.path.join(outdir, "filtered_sta_pose.pkl"), "--ctf", os.path.join(outdir, "filtered_sta_ctf.pkl"), "--ind", os.path.join(outdir, "filtered_ind.pkl"), "--num-epochs", "5", "--zdim", "4", "-o", os.path.join(outdir, "filtered"), "--tdim", "16", "--enc-dim", "16", "--dec-dim", "16", "--no-analysis", ] parser = argparse.ArgumentParser() train_vae.add_args(parser) train_vae.main(parser.parse_args(args)) def test_analyze( self, tmpdir_factory, particles, indices, poses, ctf, datadir, ntilts ): """Produce standard analyses for a particular epoch.""" outdir = self.get_outdir( tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts ) parser = argparse.ArgumentParser() analyze.add_args(parser) analyze.main( parser.parse_args( [ outdir, "5", # Epoch number to analyze - 1-indexed "--pc", "3", # Number of principal component traversals to generate "--ksample", "2", # Number of kmeans samples to generate ] ) ) assert os.path.exists(os.path.join(outdir, "analyze.5")) @pytest.mark.parametrize( "new_indices_file", [None, "filtered_ind.pkl"], ids=("no-new-ind", "new-ind"), ) def test_backproject( self, tmpdir_factory, particles, indices, poses, ctf, datadir, ntilts, new_indices_file, ): """Run backprojection using the given particles.""" outdir = self.get_outdir( tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts ) args = [ os.path.join(outdir, "filtered_sta_testing_bin8.star"), "--datadir", datadir.path, "--tilt", "--poses", os.path.join(outdir, "filtered_sta_pose.pkl"), "--ctf", os.path.join(outdir, "filtered_sta_ctf.pkl"), "-o", os.path.join(outdir, "filtered"), "-d", "2.93", "--no-half-maps", ] if new_indices_file is not None: args += ["--ind", os.path.join(outdir, new_indices_file)] parser = argparse.ArgumentParser() backproject_voxel.add_args(parser) backproject_voxel.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outdir, "filtered", "backproject.mrc")) shutil.rmtree(os.path.join(outdir, "filtered")) @pytest.mark.parametrize("nb_lbl", ["cryoDRGN_figures", "cryoDRGN_ET_viz"]) def test_notebooks( self, tmpdir_factory, particles, indices, poses, ctf, datadir, ntilts, nb_lbl ): """Execute the demonstration Jupyter notebooks produced by analysis.""" outdir = self.get_outdir( tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts ) orig_cwd = os.path.abspath(os.getcwd()) os.chdir(os.path.join(outdir, "analyze.5")) assert os.path.exists(f"{nb_lbl}.ipynb"), "Upstream tests have failed!" with open(f"{nb_lbl}.ipynb") as ff: nb_in = nbformat.read(ff, nbformat.NO_CONVERT) ExecutePreprocessor(timeout=600, kernel_name="python3").preprocess(nb_in) os.chdir(orig_cwd) @pytest.mark.parametrize("plotind", [False, True], ids=["dontsave.ind", "save.ind"]) def test_interactive_filtering( self, tmpdir_factory, particles, indices, poses, ctf, datadir, ntilts, plotind ): """Launch interface for filtering particles using model covariates.""" outdir = self.get_outdir( tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts ) parser = argparse.ArgumentParser() filter.add_args(parser) sel_dir = os.path.join(outdir, "analyze.5") args = [outdir] + ["--epoch", "5", "--force", "--sel-dir", sel_dir] if plotind: ind_fl = os.path.join(outdir, "analyze.5", "tmp_ind_test.pkl") with open(ind_fl, "wb") as f: pickle.dump(np.array([1, 2]), f) args += ["--plot-inds", ind_fl] filter.main(parser.parse_args(args)) if plotind: assert os.path.exists(os.path.join(sel_dir, "indices.pkl")) with open(os.path.join(sel_dir, "indices.pkl"), "rb") as f: inds = pickle.load(f) assert isinstance(inds, np.ndarray) assert len(inds) == 2 assert os.path.exists(os.path.join(sel_dir, "indices_inverse.pkl")) with open(os.path.join(sel_dir, "indices_inverse.pkl"), "rb") as f: inv_inds = pickle.load(f) assert isinstance(inv_inds, np.ndarray) else: assert not os.path.exists(os.path.join(sel_dir, "indices.pkl")) assert not os.path.exists(os.path.join(sel_dir, "indices_inverse.pkl")) @pytest.mark.parametrize("newinds", ["indices.pkl", "indices_inverse.pkl"]) def test_refiltering( self, tmpdir_factory, particles, indices, poses, ctf, datadir, ntilts, newinds ): """Use particle index creating during analysis.""" outdir = self.get_outdir( tmpdir_factory, particles, poses, ctf, indices, datadir, ntilts ) args = [ particles.path, "--datadir", datadir.path, "--encode-mode", "tilt", "--poses", poses.path, "--ctf", ctf.path, "--ind", os.path.join(outdir, "analyze.5", newinds), "--num-epochs", "3", "--zdim", "8", "-o", os.path.join(outdir, "refiltered"), "--tdim", "16", "--enc-dim", "16", "--dec-dim", "16", "--no-analysis", "--checkpoint", "1", ] parser = argparse.ArgumentParser() train_vae.add_args(parser) train_vae.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outdir, "refiltered", "weights.3.pkl")) assert not os.path.exists(os.path.join(outdir, "refiltered", "weights.4.pkl")) @pytest.mark.skip(reason="Tilt-based abinit not implemented yet") @pytest.mark.parametrize("particles", ["tilts.star"], indirect=True) @pytest.mark.parametrize("indices", [None, "just-4"], indirect=True) @pytest.mark.parametrize("ctf", ["CTF-Tilt"], indirect=True) @pytest.mark.parametrize("datadir", ["default-datadir"], indirect=True) class TestTiltAbinitHomo: def test_train_model(self, tmpdir, particles, indices, ctf, datadir): args = [ particles.path, "--datadir", datadir.path, "--ctf", ctf.path, "-o", str(tmpdir), "--dim", "4", "--layers", "2", "--t-extent", "4.0", "--t-ngrid", "2", "--pretrain=1", "--num-epochs", "3", "--ps-freq", "2", ] if indices.path is not None: args += ["--ind", indices.path] parser = argparse.ArgumentParser() abinit_homo_old.add_args(parser) args = parser.parse_args(args) abinit_homo_old.main(args) @pytest.mark.skip(reason="Tilt-based abinit not implemented yet") @pytest.mark.parametrize("particles", ["tilts.star"], indirect=True) @pytest.mark.parametrize( "indices", [None, "just-4"], indirect=True, ids=["no.ind", "ind.4"] ) @pytest.mark.parametrize("ctf", ["CTF-Tilt"], indirect=True) @pytest.mark.parametrize("datadir", ["default-datadir"], indirect=True) class TestTiltAbinitHetero: def get_outdir(self, tmpdir_factory, particles, ctf, indices, datadir): dirname = os.path.join( "TiltFixedHetero", particles.label, ctf.label, indices.label, datadir.label, ) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir def test_train_model(self, tmpdir_factory, particles, indices, ctf, datadir): outdir = self.get_outdir(tmpdir_factory, particles, ctf, indices, datadir) args = [ particles.path, "--datadir", datadir.path, "--encode-mode", "tilt", "--ctf", ctf.path, "--num-epochs", "5", "--zdim", "2", "-o", outdir, "--tdim", "16", "--enc-dim", "16", "--dec-dim", "16", "--no-analysis", ] if indices.path is not None: args += ["--ind", indices.path] parser = argparse.ArgumentParser() abinit_het_old.add_args(parser) abinit_het_old.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outdir, "weights.3.pkl")) assert not os.path.exists(os.path.join(outdir, "weights.4.pkl")) assert os.path.exists(os.path.join(outdir, "analyze.3")) @pytest.mark.parametrize("epoch", [2, 3], ids=["epoch.2", "epoch.3"]) def test_analyze(self, tmpdir_factory, particles, indices, ctf, datadir, epoch): """Produce standard analyses for a particular epoch.""" outdir = self.get_outdir(tmpdir_factory, particles, ctf, indices, datadir) parser = argparse.ArgumentParser() analyze.add_args(parser) analyze.main( parser.parse_args( [ outdir, str(epoch), # Epoch number to analyze - 1-indexed "--pc", "1", # Number of principal component traversals to generate "--ksample", "2", # Number of kmeans samples to generate ] ) ) assert os.path.exists(os.path.join(outdir, f"analyze.{epoch}")) @pytest.mark.parametrize("nb_lbl", ["cryoDRGN_figures", "cryoDRGN_ET_viz"]) def test_notebooks(self, tmpdir_factory, particles, indices, ctf, datadir, nb_lbl): """Execute the demonstration Jupyter notebooks produced by analysis.""" outdir = self.get_outdir(tmpdir_factory, particles, ctf, indices, datadir) orig_cwd = os.path.abspath(os.getcwd()) os.chdir(os.path.join(outdir, "analyze.3")) assert os.path.exists(f"{nb_lbl}.ipynb"), "Upstream tests have failed!" with open(f"{nb_lbl}.ipynb") as ff: nb_in = nbformat.read(ff, nbformat.NO_CONVERT) ExecutePreprocessor(timeout=600, kernel_name="python3").preprocess(nb_in) os.chdir(orig_cwd) @pytest.mark.parametrize("plotind", [False, True], ids=["save.ind", "dontsave.ind"]) def test_interactive_filtering( self, tmpdir_factory, particles, indices, ctf, datadir, plotind ): """Launch interface for filtering particles using model covariates.""" outdir = self.get_outdir(tmpdir_factory, particles, ctf, indices, datadir) parser = argparse.ArgumentParser() filter.add_args(parser) sel_dir = os.path.join(outdir, "analyze.3") args = [outdir] + ["--epoch", "3", "--force", "--sel-dir", sel_dir] if plotind: ind_fl = os.path.join(outdir, "analyze.3", "tmp_ind_test.pkl") with open(ind_fl, "wb") as f: pickle.dump(np.array([1, 2]), f) args += ["--plot-inds", ind_fl] filter.main(parser.parse_args(args)) if plotind: assert os.path.exists(os.path.join(sel_dir, "indices.pkl")) with open(os.path.join(sel_dir, "indices.pkl"), "rb") as f: inds = pickle.load(f) assert isinstance(inds, np.ndarray) assert len(inds) == 2 assert os.path.exists(os.path.join(sel_dir, "indices_inverse.pkl")) with open(os.path.join(sel_dir, "indices_inverse.pkl"), "rb") as f: inv_inds = pickle.load(f) assert isinstance(inv_inds, np.ndarray) else: assert not os.path.exists(os.path.join(sel_dir, "indices.pkl")) assert not os.path.exists(os.path.join(sel_dir, "indices_inverse.pkl")) @pytest.mark.parametrize("newinds", ["indices.pkl", "indices_inverse.pkl"]) def test_refiltering( self, tmpdir_factory, particles, indices, ctf, datadir, newinds ): """Use particle index creating during analysis.""" outdir = self.get_outdir(tmpdir_factory, particles, ctf, indices, datadir) shutil.rmtree(outdir) args = [ particles.path, "--datadir", datadir.path, "--encode-mode", "tilt", "--ctf", ctf.path, "--ind", os.path.join(outdir, "analyze.3", newinds), "--num-epochs", "2", "--zdim", "8", "-o", os.path.join(outdir, "refiltered"), "--tdim", "16", "--enc-dim", "16", "--dec-dim", "16", "--no-analysis", "--checkpoint", "1", ] parser = argparse.ArgumentParser() abinit_het_old.add_args(parser) abinit_het_old.main(parser.parse_args(args)) assert os.path.exists(os.path.join(outdir, "refiltered", "weights.2.pkl")) assert not os.path.exists(os.path.join(outdir, "refiltered", "weights.3.pkl")) shutil.rmtree(outdir) ================================================ FILE: tests/test_relion.py ================================================ """Tests of compatibility with RELION formats used to produce input .star files.""" import pytest import argparse import os import pickle import numpy as np from cryodrgn.commands import parse_ctf_star, parse_pose_star from cryodrgn.commands_utils import filter_star, select_random from cryodrgn.starfile import parse_star, write_star, Starfile from cryodrgn.utils import load_pkl @pytest.fixture def rln_starfile(request): return os.path.join(pytest.DATADIR, request.param) @pytest.mark.parametrize( "rln_starfile, index_fraction, index_seed", [ ("relion31.star", 0.4, 55), ("relion31.v2.star", 0.3, 101), ("relion31.6opticsgroups.star", 0.2, 155), ("relion5.star", 0.1, 201), ], indirect=["rln_starfile"], ) class TestFilterStar: def get_outdir(self, tmpdir_factory, rln_starfile, index_seed, index_fraction): dirname = os.path.join( "r31_FilterStar", rln_starfile, str(index_seed), str(index_fraction) ) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir def test_command(self, tmpdir_factory, rln_starfile, index_seed, index_fraction): outlbl = os.path.basename(rln_starfile) outdir = self.get_outdir(tmpdir_factory, outlbl, index_seed, index_fraction) indata, in_optics = parse_star(rln_starfile) sel_file = os.path.join(outdir, "random-index.pkl") parser = argparse.ArgumentParser() select_random.add_args(parser) select_random.main( parser.parse_args( [ str(indata.shape[0]), "-o", sel_file, "--frac", str(index_fraction), "--seed", str(index_seed), ] ) ) selected = load_pkl(sel_file) assert len(selected) == int(indata.shape[0] * index_fraction) parser = argparse.ArgumentParser() filter_star.add_args(parser) outfile = os.path.join( outdir, f"fltr_{outlbl}_{index_seed}-{index_fraction}.star" ) args = [f"{rln_starfile}", "-o", outfile, "--ind", sel_file] filter_star.main(parser.parse_args(args)) outdata, out_optics = parse_star(outfile) assert (out_optics is None) == (in_optics is None) assert outdata.shape[0] == len(selected) assert out_optics.shape[0] == len(indata["_rlnOpticsGroup"][selected].unique()) assert (indata.loc[selected].values == outdata.values).all() def test_relion30_consistency( self, tmpdir_factory, rln_starfile, index_seed, index_fraction ): outlbl = os.path.basename(rln_starfile) outdir = self.get_outdir(tmpdir_factory, outlbl, index_seed, index_fraction) starfile = Starfile(rln_starfile) sel_file = os.path.join(outdir, "random-index.pkl") write_star(os.path.join(outdir, "r30.star"), data=starfile.to_relion30()) parser = argparse.ArgumentParser() filter_star.add_args(parser) new_outfile = os.path.join( outdir, f"fltr_{outlbl}_{index_seed}-{index_fraction}_r30.star" ) args = [os.path.join(outdir, "r30.star"), "-o", new_outfile, "--ind", sel_file] filter_star.main(parser.parse_args(args)) orig_starfile = Starfile( os.path.join(outdir, f"fltr_{outlbl}_{index_seed}-{index_fraction}.star") ) selected = load_pkl(sel_file) new_starfile = Starfile(new_outfile) assert not new_starfile.relion31 assert new_starfile.df.shape[0] == len(selected) new_data = new_starfile.df.loc[:, orig_starfile.df.columns].values assert (orig_starfile.df.values == new_data).all() @pytest.mark.parametrize( "rln_starfile", [ "relion31.star", "relion31.v2.star", "relion31.6opticsgroups.star", "relion5.star", ], indirect=True, ) @pytest.mark.parametrize( "apix, resolution", [(None, None), (1.5, None), (3.0, 256), (None, 128), (2.0, 128)] ) class TestParsePoseStar: def get_outdir(self, tmpdir_factory, rln_starfile, apix, resolution): dirname = os.path.join( "r31_ParsePoseStar", rln_starfile, str(apix), str(resolution) ) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir def test_command(self, tmpdir_factory, rln_starfile, apix, resolution): outlbl = os.path.basename(rln_starfile) outdir = self.get_outdir(tmpdir_factory, outlbl, apix, resolution) parser = argparse.ArgumentParser() parse_pose_star.add_args(parser) pose_file = os.path.join(outdir, "orig-poses.pkl") starfile = Starfile(rln_starfile) orig_apix, orig_D = starfile.apix, starfile.resolution args = [f"{rln_starfile}", "-o", pose_file] parse_pose_star.main(parser.parse_args(args)) with open(pose_file, "rb") as f: rots, trans = pickle.load(f) assert rots.shape == (starfile.df.shape[0], 3, 3) assert trans.shape == (starfile.df.shape[0], 2) new_posefile = os.path.join(outdir, "parsed-poses.pkl") args = [f"{rln_starfile}", "-o", new_posefile] if apix is not None: args += ["--Apix", str(apix)] if resolution is not None: args += ["-D", str(resolution)] parse_pose_star.main(parser.parse_args(args)) with open(new_posefile, "rb") as f: new_rots, new_trans = pickle.load(f) # only translation get modified when we don't use _rlnOrigin[X/Y]Angst assert new_rots.shape == (starfile.df.shape[0], 3, 3) assert np.allclose(rots, new_rots) assert new_trans.shape == (starfile.df.shape[0], 2) check_trans = trans.copy() if apix is not None: check_trans = (check_trans.T * orig_apix / apix).T if resolution is not None: check_trans = (check_trans.T * orig_D / resolution).T assert np.allclose(check_trans, new_trans) def test_relion30_consistency(self, tmpdir_factory, rln_starfile, apix, resolution): outlbl = os.path.basename(rln_starfile) outdir = self.get_outdir(tmpdir_factory, outlbl, apix, resolution) starfile = Starfile(rln_starfile) write_star(os.path.join(outdir, "r30.star"), data=starfile.to_relion30()) pose_file = os.path.join(outdir, "parsed-poses_r30.pkl") parser = argparse.ArgumentParser() parse_pose_star.add_args(parser) args = [os.path.join(outdir, "r30.star"), "-o", pose_file] if apix is not None: args += ["--Apix", str(apix)] if resolution is not None: args += ["-D", str(resolution)] parse_pose_star.main(parser.parse_args(args)) with open(pose_file, "rb") as f: rots, trans = pickle.load(f) assert rots.shape == (starfile.df.shape[0], 3, 3) assert trans.shape == (starfile.df.shape[0], 2) old_posefile = os.path.join(outdir, "parsed-poses.pkl") with open(old_posefile, "rb") as f: old_rots, old_trans = pickle.load(f) assert np.allclose(old_rots, rots) assert np.allclose(old_trans, trans) @pytest.mark.parametrize( "rln_starfile, apix, resolution", [ ("relion31.star", None, None), ("relion31.v2.star", 1.5, None), ("relion31.6opticsgroups.star", 3.0, 256), ("relion5.star", None, 128), ("relion5.star", 2.0, 128), ], indirect=["rln_starfile"], ) @pytest.mark.parametrize("kv", [None, 300]) @pytest.mark.parametrize("cs", [None, 2.7]) @pytest.mark.parametrize("w", [None, 0.15]) @pytest.mark.parametrize("ps", [None, 1.0]) class TestParseCTFStar: def get_outdir(self, tmpdir_factory, rln_starfile, apix, resolution, kv, cs, w, ps): dirname = os.path.join( "r31_ParseCTFStar", rln_starfile, str(apix), str(resolution), str(kv), str(cs), str(w), str(ps), ) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir def test_command( self, tmpdir_factory, rln_starfile, apix, resolution, kv, cs, w, ps ): outlbl = os.path.basename(rln_starfile) outdir = self.get_outdir( tmpdir_factory, outlbl, apix, resolution, kv, cs, w, ps ) parser = argparse.ArgumentParser() parse_ctf_star.add_args(parser) out_fl = os.path.join(outdir, "parsed-ctf.pkl") args = [rln_starfile, "-o", out_fl] if apix is not None: args += ["--Apix", str(apix)] if resolution is not None: args += ["-D", str(resolution)] if kv is not None: args += ["--kv", str(kv)] if cs is not None: args += ["--cs", str(cs)] if w is not None: args += ["-w", str(w)] if ps is not None: args += ["--ps", str(ps)] parse_ctf_star.main(parser.parse_args(args)) starfile = Starfile(rln_starfile) orig_apix, orig_D = starfile.apix, starfile.resolution with open(os.path.join(out_fl), "rb") as f: ctf_params = pickle.load(f) new_apix = apix or orig_apix new_D = resolution or orig_D new_kv = kv or starfile.get_optics_values("_rlnVoltage", dtype=float) new_cs = cs or starfile.get_optics_values( "_rlnSphericalAberration", dtype=float ) new_w = w or starfile.get_optics_values("_rlnAmplitudeContrast", dtype=float) new_ps = ps or starfile.get_optics_values("_rlnPhaseShift", dtype=float) assert ctf_params.shape == (starfile.df.shape[0], 9) assert (ctf_params[:, 1] == new_apix).all() assert (ctf_params[:, 0] == new_D).all() assert np.allclose( starfile.get_optics_values("_rlnDefocusU", dtype=float), ctf_params[:, 2] ) assert np.allclose( starfile.get_optics_values("_rlnDefocusV", dtype=float), ctf_params[:, 3] ) assert np.allclose(new_kv, ctf_params[:, 5]) assert np.allclose(new_cs, ctf_params[:, 6]) assert np.allclose(new_w, ctf_params[:, 7]) assert np.allclose(new_ps, ctf_params[:, 8]) def test_relion30_consistency( self, tmpdir_factory, rln_starfile, apix, resolution, kv, cs, w, ps ): outlbl = os.path.basename(rln_starfile) outdir = self.get_outdir( tmpdir_factory, outlbl, apix, resolution, kv, cs, w, ps ) starfile = Starfile(rln_starfile) write_star(os.path.join(outdir, "r30.star"), data=starfile.to_relion30()) out_fl = os.path.join(outdir, "parsed-ctf_r30.pkl") parser = argparse.ArgumentParser() parse_ctf_star.add_args(parser) args = [rln_starfile, "-o", out_fl] if apix is not None: args += ["--Apix", str(apix)] if resolution is not None: args += ["-D", str(resolution)] if kv is not None: args += ["--kv", str(kv)] if cs is not None: args += ["--cs", str(cs)] if w is not None: args += ["-w", str(w)] if ps is not None: args += ["--ps", str(ps)] parse_ctf_star.main(parser.parse_args(args)) with open(os.path.join(out_fl), "rb") as f: ctf_params = pickle.load(f) with open(os.path.join(outdir, "parsed-ctf.pkl"), "rb") as f: orig_params = pickle.load(f) assert np.allclose(ctf_params, orig_params) @pytest.mark.parametrize( "rln_starfile", ["relion31.star", "relion31.v2.star", "relion31.6opticsgroups.star"], indirect=True, ) def test_relion50(tmpdir, rln_starfile): with open(rln_starfile, "r") as f: starlines = f.readlines() starlines += [ "\n", "# version 50001\n", "\n", "data_general\n", "\n", "_rlnTomoSubTomosAre2DStacks 1\n", ] with open(os.path.join(tmpdir, "new.star"), "w") as f: f.writelines(starlines) newfile = Starfile(os.path.join(tmpdir, "new.star")) starfile = Starfile(rln_starfile) assert newfile == starfile ================================================ FILE: tests/test_select_clusters.py ================================================ import pytest import os import argparse import numpy as np from cryodrgn.commands_utils import select_clusters from cryodrgn.utils import load_pkl, save_pkl @pytest.mark.parametrize( "cluster_count, chosen_count", [(2, 1), (3, 1), (5, 3), (10, 3)] ) def test_select_clusters(tmpdir, cluster_count, chosen_count): # 100 labels for clusters 0-9 labels = np.random.randint(cluster_count, size=100) test_lbl = "-".join([str(cluster_count), str(chosen_count)]) lbl_file = os.path.join(tmpdir, f"labels_{test_lbl}.pik") save_pkl(labels, lbl_file) selected_clusters = np.random.randint(cluster_count, size=chosen_count).tolist() selected_clusters_list = [str(c) for c in selected_clusters] selected_file = os.path.join(tmpdir, f"selected_clusters_{test_lbl}.pik") args = select_clusters.add_args(argparse.ArgumentParser()).parse_args( [lbl_file, "--sel"] + selected_clusters_list + ["-o", selected_file] ) select_clusters.main(args) # where (i.e. 0-indexed positions) in the labels array # are the selected cluster indices found? x = load_pkl(selected_file) np.allclose(x, np.where(np.isin(labels, selected_clusters))[0]) @pytest.mark.parametrize( "cluster_count, chosen_count", [(2, 1), (3, 1), (5, 3), (10, 3)] ) def test_select_clusters_parent_ind(tmpdir, cluster_count, chosen_count): # parent indices parent = np.random.randint(cluster_count, size=500) test_lbl = "-".join([str(cluster_count), str(chosen_count)]) parent_file = os.path.join(tmpdir, f"parent_{test_lbl}.pik") save_pkl(parent, parent_file) # 100 labels for clusters 0-9 labels = np.random.randint(cluster_count, size=500) label_file = os.path.join(tmpdir, f"labels_{test_lbl}.pik") save_pkl(labels, label_file) selected_clusters = np.random.randint(cluster_count, size=chosen_count).tolist() selected_clusters_list = [str(c) for c in selected_clusters] selected_file = os.path.join(tmpdir, f"selected_labels_{test_lbl}.pik") args = select_clusters.add_args(argparse.ArgumentParser()).parse_args( [label_file, "--sel"] + selected_clusters_list + [ "-o", selected_file, "--parent-ind", parent_file, "--N-orig", str(cluster_count), ] ) select_clusters.main(args) # What are the indices in the parent array corresponding to the # 0-indexed positions in the labels array where the selected cluster indices are found? x = load_pkl(selected_file) np.allclose(x, parent[np.where(np.isin(labels, selected_clusters))[0]]) ================================================ FILE: tests/test_select_random.py ================================================ import pytest import os import argparse from cryodrgn.commands_utils import select_random from cryodrgn.utils import load_pkl @pytest.mark.parametrize( "total_count, chosen_count", [(2, 1), (100, 1), (100, 42), (200, 177)] ) def test_select_random_n(tmpdir, total_count, chosen_count): sel_file = os.path.join(tmpdir, "sel_random.pkl") rej_file = os.path.join(tmpdir, "sel_random_inverted.pkl") parser = argparse.ArgumentParser() select_random.add_args(parser) select_random.main( parser.parse_args( [str(total_count), "-o", sel_file, "-n", str(chosen_count), "-s", rej_file] ) ) selected = load_pkl(sel_file) rejected = load_pkl(rej_file) assert len(selected) == chosen_count # ensure no duplicates assert len(rejected) == total_count - chosen_count # ensure no duplicates @pytest.mark.parametrize("total_count", [2, 3, 100, 500]) @pytest.mark.parametrize("chosen_frac", [0.01, 0.02, 0.5, 0.77]) def test_select_random_frac(tmpdir, total_count, chosen_frac): sel_file = os.path.join(tmpdir, "sel_random.pkl") rej_file = os.path.join(tmpdir, "sel_random_inverted.pkl") parser = argparse.ArgumentParser() select_random.add_args(parser) select_random.main( parser.parse_args( [ str(total_count), "-o", sel_file, "--frac", str(chosen_frac), "-s", rej_file, ] ) ) selected = load_pkl(sel_file) rejected = load_pkl(rej_file) sel_count = int(total_count * chosen_frac) assert len(selected) == sel_count # ensure no duplicates assert len(rejected) == total_count - sel_count # ensure no duplicates ================================================ FILE: tests/test_source.py ================================================ import os.path import numpy as np import torch import pytest from cryodrgn.source import ImageSource, MRCFileSource @pytest.fixture def mrcs_data(): return ImageSource.from_file( os.path.join(pytest.DATADIR, "toy_projections.mrcs"), lazy=False ).images() def test_loading_mrcs(mrcs_data): # 100 30x30 images src = ImageSource.from_file(os.path.join(pytest.DATADIR, "toy_projections.mrcs")) # Indexing inside the 'images' attributes causes the hitherto lazy data to turn into a Tensor assert torch.allclose(src[:], mrcs_data) # We can, of course, do selective indexing to avoid realizing ALL the underlying data to memory assert torch.allclose(src[10:15], mrcs_data[10:15]) def test_loading_starfile(mrcs_data): src = ImageSource.from_file( os.path.join(pytest.DATADIR, "toy_projections_13.star"), datadir=pytest.DATADIR, ) arr = src[7:12] assert arr.shape == (5, 30, 30) def test_loading_txtfile(mrcs_data): src = ImageSource.from_file(os.path.join(pytest.DATADIR, "toy_projections_2.txt")) # Each line of the txt file points to an .mrcs file with 1000 particles. Try to get a slice across the two. arr = src[990:1005] assert arr.shape == (15, 30, 30) assert torch.allclose(arr[:10], mrcs_data[-10:]) assert torch.allclose(arr[10:], mrcs_data[:5]) def test_loading_csfile(mrcs_data): src = ImageSource.from_file(os.path.join(pytest.DATADIR, "empiar_10076_7.cs")) arr = src[:] assert arr.shape == (7, 320, 320) starfile_data = ImageSource.from_file( os.path.join(pytest.DATADIR, "empiar_10076_7.star"), datadir=pytest.DATADIR, lazy=False, )[:] assert torch.allclose(arr, starfile_data) @pytest.mark.parametrize( "particles", ["toy.mrcs", "toy.star", "toy.txt"], indirect=True ) @pytest.mark.parametrize("indices", [None, np.arange(101, 203)]) @pytest.mark.parametrize("chunksize", [100, 300, 999]) @pytest.mark.parametrize( "transform_fn", [lambda x, i: x, lambda x, i: -x], ids=["none", "invert"] ) def test_write_mrc(tmpdir, particles, indices, chunksize, transform_fn): src = ImageSource.from_file(particles.path, indices=indices) out_fl = os.path.join(tmpdir, "out.mrc") src.write_mrc(out_fl, chunksize=chunksize, transform_fn=transform_fn) new_src = ImageSource.from_file(out_fl) assert isinstance(new_src, MRCFileSource) assert np.allclose(src.images(), transform_fn(new_src.images(), None)) @pytest.mark.parametrize( "particles", ["toy.mrcs", "toy.star", "toy.txt"], indirect=True ) @pytest.mark.parametrize("chunksize", [100, 300, 999]) def test_source_iteration(particles, chunksize): # An ImageSource can be iterated over, with an optional chunksize (default 1000) # 999 is tested because numoy/torch operations often have edge cases when chunksize # is 1 (number of images is 1000) src = ImageSource.from_file(particles.path) chunk_sizes = [] for i, (indices, chunk) in enumerate(src.chunks(chunksize=chunksize)): assert isinstance(chunk, torch.Tensor) assert chunk.ndim == 3 chunk_sizes.append(chunk.shape[0]) # chunk sizes will be (300, L, L) in shape... assert all(chunk_sizes[i] == chunksize for i in range(len(chunk_sizes) - 1)) # ...except the last iteration which gets the left-over images assert chunk_sizes[-1] == (src.n % chunksize) or chunksize def test_prespecified_indices(mrcs_data): # An ImageSource can have pre-specified indices, which will be the only ones used when reading underlying data. src = ImageSource.from_file( os.path.join(pytest.DATADIR, "toy_projections.mrcs"), indices=np.array([0, 1, 5, 304]), ) assert src.shape == (4, 30, 30) # Not (100, 30, 30) # Once read, caller-side indexing can be done as usual (i.e. going from 0 to src.n), # and we can forget about what indices were originally passed in. data = src.images(np.array([2, 3])) assert torch.allclose(mrcs_data[np.array([5, 304]), :, :], data) def test_prespecified_indices_eager(mrcs_data): # An ImageSource can have pre-specified indices, which will be the only ones used when reading underlying data. src = ImageSource.from_file( os.path.join(pytest.DATADIR, "toy_projections.mrcs"), indices=np.array([0, 1, 5, 304]), lazy=False, ) assert src.shape == (4, 30, 30) # Not (100, 30, 30) # Once read, caller-side indexing can be done as usual (i.e. going from 0 to src.n), # and we can forget about what indices were originally passed in. data = src.images(np.array([2, 3])) assert torch.allclose(mrcs_data[np.array([5, 304]), :, :], data) def test_txt_prespecified_indices(mrcs_data): # Each line of the txt file points to an .mrcs file with 1000 particles. # Specify indices that span these files. src = ImageSource.from_file( os.path.join(pytest.DATADIR, "toy_projections_2.txt"), indices=np.array([35, 631, 1531, 363, 1693, 1875]), ) assert src.shape == (6, 30, 30) # Not (100, 30, 30) # Once read, caller-side indexing can be done as usual (i.e. going from 0 to src.n), # and we can forget about what indices were originally passed in. data = src.images(np.array([2, 3, 5, 0, 1, 4])) assert torch.allclose( mrcs_data[np.array([531, 363, 875, 35, 631, 693]), :, :], data ) def test_txt_prespecified_indices_contiguous(mrcs_data): # Each line of the txt file points to an .mrcs file with 1000 particles. # Specify indices that span these files. src = ImageSource.from_file( os.path.join(pytest.DATADIR, "toy_projections_2.txt"), indices=np.array([35, 1034, 1032, 1033, 42, 36]), ) assert src.shape == (6, 30, 30) # Not (100, 30, 30) # Note that we end up accessing contiguous memory locations # since the indexing below ends up being interpreted as # [1032, 1033, 1034, 35, 36] # and the 2 .mrcs files (indices <1000 and indices >=1000) are identical data = src.images(np.array([2, 3, 1, 0, 5]), require_contiguous=True) assert torch.allclose(mrcs_data[np.array([32, 33, 34, 35, 36]), :, :], data) def test_txt_prespecified_indices_contiguous_eager(mrcs_data): # Each line of the txt file points to an .mrcs file with 1000 particles. # Specify indices that span these files. src = ImageSource.from_file( os.path.join(pytest.DATADIR, "toy_projections_2.txt"), indices=np.array([35, 1034, 1032, 1033, 42, 36]), lazy=False, ) assert src.shape == (6, 30, 30) # Not (100, 30, 30) # Note that we end up accessing contiguous memory locations # since the indexing below ends up being interpreted as # [1032, 1033, 1034, 35, 36] # and the 2 .mrcs files (indices <1000 and indices >=1000) are identical data = src.images(np.array([2, 3, 1, 0, 5]), require_contiguous=True) assert torch.allclose(mrcs_data[np.array([32, 33, 34, 35, 36]), :, :], data) def test_txt_prespecified_indices_eager(mrcs_data): # Each line of the txt file points to an .mrcs file with 1000 particles. # Specify indices that span these files. src = ImageSource.from_file( os.path.join(pytest.DATADIR, "toy_projections_2.txt"), indices=np.array([35, 631, 1531, 363, 1693, 1875]), lazy=False, ) assert src.shape == (6, 30, 30) # Not (100, 30, 30) # Once read, caller-side indexing can be done as usual (i.e. going from 0 to src.n), # and we can forget about what indices were originally passed in. data = src.images(np.array([2, 3, 5, 0, 1, 4])) assert torch.allclose( mrcs_data[np.array([531, 363, 875, 35, 631, 693]), :, :], data ) def test_prespecified_indices_chunked(mrcs_data): src = ImageSource.from_file( os.path.join(pytest.DATADIR, "toy_projections.mrcs"), indices=np.array([0, 1, 5, 304]), ) assert src.shape == (4, 30, 30) # Not (1000, 30, 30) for i, (indx, chunk) in enumerate(src.chunks(chunksize=2)): assert len(indx) == chunk.shape[0] if i == 0: assert torch.allclose(mrcs_data[np.array([0, 1]), :, :], chunk) elif i == 1: assert torch.allclose(mrcs_data[np.array([5, 304]), :, :], chunk) def test_prespecified_indices_eager_chunked(mrcs_data): src = ImageSource.from_file( os.path.join(pytest.DATADIR, "toy_projections.mrcs"), indices=np.array([0, 1, 5, 304]), lazy=False, ) assert src.shape == (4, 30, 30) # Not (100, 30, 30) for i, (indices, chunk) in enumerate(src.chunks(chunksize=2)): assert len(indices) == chunk.shape[0] if i == 0: assert torch.allclose(mrcs_data[np.array([0, 1]), :, :], chunk) elif i == 1: assert torch.allclose(mrcs_data[np.array([5, 304]), :, :], chunk) ================================================ FILE: tests/test_translate.py ================================================ import pytest import os import shutil import argparse import numpy as np import torch from cryodrgn import fft from cryodrgn.source import ImageSource from cryodrgn.lattice import Lattice from cryodrgn.commands_utils import translate_mrcs def test_shifted_image(): torch.manual_seed(15321) imgs = ImageSource.from_file(os.path.join(pytest.DATADIR, "hand.mrcs")).images() img = imgs[0] D = img.shape[0] ht = fft.ht2_center(img) ht = fft.symmetrize_ht(ht) D += 1 lattice = Lattice(D) ht = ht.view(1, -1) # type: ignore trans = torch.tensor([5.0, 10.0]).view(1, 1, 2) ht_shifted = lattice.translate_ht(ht, trans) ht_np = ht_shifted.view(D, D)[0:-1, 0:-1] img_shifted = fft.ihtn_center(ht_np) new_arr = torch.Tensor(np.load(os.path.join(pytest.DATADIR, "im_shifted.npy"))) assert torch.allclose(new_arr, img_shifted, atol=1e-4) @pytest.mark.parametrize("trans", ["toy"], indirect=True) class TestTranslateStack: out_lbl = "trans-particles.mrcs" def get_outdir(self, tmpdir_factory, particles, trans): particles_lbl = particles if isinstance(particles, str) else particles.label dirname = os.path.join("TranslateStack", particles_lbl, trans.label) odir = os.path.join(tmpdir_factory.getbasetemp(), dirname) os.makedirs(odir, exist_ok=True) return odir @pytest.mark.parametrize( "particles", ["toy.mrcs", "toy.txt", "toy.star"], indirect=True ) def test_default_translate(self, tmpdir_factory, particles, trans): outdir = self.get_outdir(tmpdir_factory, particles, trans) out_fl = os.path.join(outdir, self.out_lbl) args = [particles.path, trans.path, "-o", out_fl] parser = argparse.ArgumentParser() translate_mrcs.add_args(parser) translate_mrcs.main(parser.parse_args(args)) assert os.path.exists(out_fl) def test_filetype_consistency(self, tmpdir_factory, trans): outdir_mrcs = self.get_outdir(tmpdir_factory, "toy.mrcs", trans) outdir_txt = self.get_outdir(tmpdir_factory, "toy.txt", trans) outdir_star = self.get_outdir(tmpdir_factory, "toy.star", trans) imgs_mrcs = ImageSource.from_file( os.path.join(outdir_mrcs, self.out_lbl) ).images() imgs_txt = ImageSource.from_file( os.path.join(outdir_txt, self.out_lbl) ).images() assert np.allclose(imgs_mrcs, imgs_txt) imgs_star = ImageSource.from_file( os.path.join(outdir_star, self.out_lbl) ).images() assert np.allclose(imgs_mrcs, imgs_star) @pytest.mark.parametrize("particles", ["toy.mrcs"], indirect=True) @pytest.mark.parametrize("tscale", [-1, 1, 0.5]) def test_tscales(self, tmpdir_factory, particles, trans, tscale): outdir = self.get_outdir(tmpdir_factory, particles, trans) out_fl = os.path.join( outdir, self.out_lbl.replace(".mrcs", f"_tscale.{tscale}.mrcs") ) args = [particles.path, trans.path, "-o", out_fl, "--tscale", str(tscale)] parser = argparse.ArgumentParser() translate_mrcs.add_args(parser) translate_mrcs.main(parser.parse_args(args)) assert os.path.exists(out_fl) @pytest.mark.parametrize("particles", ["toy.mrcs"], indirect=True) def test_tscale_consistency(self, tmpdir_factory, particles, trans): outdir_mrcs = self.get_outdir(tmpdir_factory, "toy.mrcs", trans) out_fl_orig = os.path.join(outdir_mrcs, self.out_lbl) out_fl_tscale = os.path.join( outdir_mrcs, self.out_lbl.replace(".mrcs", "_tscale.1.mrcs") ) imgs_orig = ImageSource.from_file(out_fl_orig).images() imgs_tscale = ImageSource.from_file(out_fl_tscale).images() assert np.allclose(imgs_orig, imgs_tscale) @pytest.mark.parametrize( "particles", ["toy.mrcs", "toy.txt", "toy.star"], indirect=True ) def test_png_output(self, tmpdir_factory, particles, trans): outdir = self.get_outdir(tmpdir_factory, particles, trans) out_fl_png = os.path.join(outdir, self.out_lbl.replace(".mrcs", "_png.mrcs")) out_png = os.path.join(outdir, "translated.png") args = [particles.path, trans.path, "-o", out_fl_png, "--out-png", out_png] parser = argparse.ArgumentParser() translate_mrcs.add_args(parser) translate_mrcs.main(parser.parse_args(args)) assert os.path.exists(out_fl_png) assert os.path.exists(out_png) shutil.rmtree(outdir) ================================================ FILE: tests/test_utils.py ================================================ import numpy as np from numpy.testing import assert_array_almost_equal from cryodrgn import utils def test_convert_from_relion_scipy(): x = np.array([[-147.9485, 22.58999, 162.539]]) r1 = utils.R_from_relion_scipy(x)[0] r2 = utils.R_from_relion(x)[0] assert_array_almost_equal(r1, r2) def test_convert_from_relion(): x = np.array([[-147.9485, 22.58999, 162.539]]) y = np.array( [ [ [0.90571941, 0.21306972, 0.36643367], [-0.27142096, 0.95553406, 0.11526193], [-0.32558103, -0.20385275, 0.92327734], ] ] ) r1 = utils.R_from_relion_scipy(x) assert_array_almost_equal(r1, y) def test_convert_to_relion(): x = np.array([[-147.9485, 22.58999, 162.539]]) r1 = utils.R_from_relion_scipy(x) euler = utils.R_to_relion_scipy(r1) assert_array_almost_equal(x, euler) ================================================ FILE: tests/test_view_cs_header.py ================================================ import os.path import argparse import pytest from cryodrgn.commands_utils import view_cs_header def test_view_cs_header(): args = view_cs_header.add_args(argparse.ArgumentParser()).parse_args( [os.path.join(pytest.DATADIR, "cryosparc_P12_J24_001_particles.cs")] ) view_cs_header.main(args) ================================================ FILE: tests/test_view_header.py ================================================ import pytest import argparse from cryodrgn.commands_utils import view_header @pytest.mark.parametrize("particles", ["hand", "toy.mrcs"], indirect=True) def test_view_header(particles): parser = argparse.ArgumentParser() view_header.add_args(parser) view_header.main(parser.parse_args([particles.path])) ================================================ FILE: tests/test_view_mrcs.py ================================================ import pytest import os.path import argparse from unittest.mock import patch from cryodrgn.commands_utils import view_mrcs @patch("matplotlib.pyplot.show") def test_invert_contrast(mock_pyplot_show): parser = argparse.ArgumentParser() view_mrcs.add_args(parser) view_mrcs.main( parser.parse_args( [os.path.join(pytest.DATADIR, "toy_projections.mrc"), "--invert"] ) ) ================================================ FILE: tests/test_writestar.py ================================================ import pandas as pd import pytest import os import argparse from cryodrgn.commands_utils import write_star, filter_mrcs from cryodrgn.source import ImageSource, StarfileSource import cryodrgn.utils @pytest.fixture def particles_starfile(): return os.path.join(pytest.DATADIR, "FinalRefinement-OriginalParticles-PfCRT.star") @pytest.fixture def relion31_mrcs(): return os.path.join(pytest.DATADIR, "relion31.mrcs") @pytest.mark.parametrize( "use_ctf", [ pytest.param( False, marks=pytest.mark.xfail(reason="ctf is required input", raises=ValueError), ), True, ], ids=("no-ctf", "with-ctf"), ) @pytest.mark.parametrize( "use_poses", [ None, pytest.param( "rot", marks=pytest.mark.xfail(reason="old pose format not supported") ), "pose", ], ids=("no-poses", "with-rot", "with-poses"), ) @pytest.mark.parametrize( "indices", [None, "just-5"], indirect=True, ids=("no-ind", "with-ind") ) @pytest.mark.parametrize( "full_path", [False, True], ids=("no-full-paths", "full-paths") ) @pytest.mark.parametrize("use_relion30", [False, True], ids=("relion3.1", "relion3.0")) class TestBasic: @pytest.mark.parametrize( "particles, ctf, poses", [ ("hand", "CTF-Test.100", {"rot": "hand-rot", "pose": "hand-poses"}), ("toy.mrcs", "CTF-Test", {"pose": "toy-poses", "rot": "toy-angles"}), ], indirect=True, ids=("hand", "toy"), ) def test_from_mrcs( self, tmpdir, particles, ctf, poses, use_ctf, use_poses, indices, use_relion30, full_path, ): parser = argparse.ArgumentParser() write_star.add_args(parser) args = [particles.path, "-o", os.path.join(tmpdir, "out.star")] if use_ctf: args += ["--ctf", ctf.path] if use_poses: args += ["--poses", poses[use_poses].path] if indices.path: args += ["--ind", indices.path] if use_relion30: args += ["--relion30"] if full_path: args += ["--full-path"] write_star.main(parser.parse_args(args)) assert os.path.exists(os.path.join(tmpdir, "out.star")) ind = cryodrgn.utils.load_pkl(indices.path) if indices.path else None particle_data = ImageSource.from_file(particles.path, indices=ind) ind = list(range(particle_data.n)) if ind is None else ind stardata = StarfileSource(os.path.join(tmpdir, "out.star")) assert stardata.df.shape[0] == particle_data.n if use_relion30: assert stardata.data_optics is None else: assert isinstance(stardata.data_optics, pd.DataFrame) assert stardata.data_optics.shape == (1, 6) for i, star_name in enumerate(stardata.df["_rlnImageName"].tolist()): file_idx, file_name = star_name.split("@") assert int(file_idx) == ind[i] + 1 if full_path: assert file_name == os.path.abspath(particles.path) else: assert os.path.abspath(file_name) == os.path.abspath(particles.path) @pytest.mark.parametrize( "particles, ctf, poses", [ ("toy.txt", "CTF-Test", {"pose": "toy-poses", "rot": "toy-angles"}), ], indirect=True, ids=("hand",), ) def test_from_txt( self, tmpdir, particles, ctf, poses, use_ctf, use_poses, indices, use_relion30, full_path, ): parser = argparse.ArgumentParser() write_star.add_args(parser) args = [particles.path, "-o", os.path.join(tmpdir, "out.star")] if use_ctf: args += ["--ctf", ctf.path] if use_poses: args += ["--poses", poses[use_poses].path] if indices.path: args += ["--ind", indices.path] if use_relion30: args += ["--relion30"] if full_path: args += ["--full-path"] write_star.main(parser.parse_args(args)) assert os.path.exists(os.path.join(tmpdir, "out.star")) ind = cryodrgn.utils.load_pkl(indices.path) if indices.path else None particle_data = ImageSource.from_file(particles.path, indices=ind) ind = list(range((particle_data.n))) if ind is None else ind if full_path: stardata = StarfileSource(os.path.join(tmpdir, "out.star")) else: stardata = StarfileSource( os.path.join(tmpdir, "out.star"), datadir=os.path.dirname(particles.path), ) assert stardata.df.shape[0] == particle_data.n if use_relion30: assert stardata.data_optics is None else: assert isinstance(stardata.data_optics, pd.DataFrame) assert stardata.data_optics.shape == (1, 6) for i, star_name in enumerate(stardata.df["_rlnImageName"].tolist()): file_idx, file_name = star_name.split("@") assert int(file_idx) == ind[i] + 1 if full_path: assert file_name == os.path.abspath( os.path.join( os.path.dirname(particles.path), os.path.basename( particle_data.df.loc[ind[i], "__mrc_filename"] ), ) ) else: assert file_name == os.path.basename( particle_data.df.loc[ind[i], "__mrc_filename"] ) @pytest.mark.parametrize( "particles, ctf, poses, indices", [("toy.mrcs", "CTF-Test", "toy-poses", "random-100")], indirect=True, ids=("toy",), ) @pytest.mark.parametrize("use_relion30", [False, True], ids=("relion3.1", "relion3.0")) @pytest.mark.parametrize("use_indices", [False, True], ids=("no-ind", "with-ind")) def test_from_txt_with_two_files( tmpdir, particles, ctf, poses, indices, use_relion30, use_indices ): orig_dir = os.getcwd() os.chdir(tmpdir) mrcs_files = [f"particles{i}.mrcs" for i in range(10)] for mrcs_file in mrcs_files: parser = argparse.ArgumentParser() filter_mrcs.add_args(parser) filter_mrcs.main( parser.parse_args([particles.path, "--ind", indices.path, "-o", mrcs_file]) ) txt_file = os.path.join(tmpdir, "particles.txt") with open(txt_file, "w") as f: f.write("\n".join(mrcs_files)) parser = argparse.ArgumentParser() write_star.add_args(parser) args = [ txt_file, "-o", os.path.join(tmpdir, "out.star"), "--ctf", ctf.path, "--poses", poses.path, ] if use_relion30: args += ["--relion30"] if use_indices: args += ["--ind", indices.path] write_star.main(parser.parse_args(args)) assert os.path.exists(os.path.join(tmpdir, "out.star")) ind = cryodrgn.utils.load_pkl(indices.path) if use_indices else None particle_data = ImageSource.from_file(txt_file, indices=ind) ind = list(range(particle_data.n)) if ind is None else ind stardata = StarfileSource.from_file(os.path.join(tmpdir, "out.star")) assert stardata.df.shape[0] == particle_data.n if use_relion30: assert stardata.data_optics is None else: assert isinstance(stardata.data_optics, pd.DataFrame) assert stardata.data_optics.shape == (1, 6) for i, star_name in enumerate(stardata.df["_rlnImageName"].tolist()): file_idx, file_name = star_name.split("@") assert int(file_idx) == (ind[i] % 100) + 1 assert file_name == os.path.basename( particle_data.df.loc[ind[i], "__mrc_filename"] ) os.chdir(orig_dir) @pytest.mark.parametrize("ctf", ["CTF1"], indirect=True) @pytest.mark.parametrize("indices", [None, "just-4"], indirect=True) def test_relion31(tmpdir, relion31_mrcs, ctf, indices): # Test copying micrograph coordinates parser = argparse.ArgumentParser() write_star.add_args(parser) out_fl = os.path.join(tmpdir, "pipeline.star") args = [relion31_mrcs, "--ctf", ctf.path, "-o", out_fl] if indices.path is not None: args += ["--ind", indices.path] write_star.main(parser.parse_args(args)) stardata = StarfileSource.from_file(out_fl) indices = None if indices.path is None else cryodrgn.utils.load_pkl(indices.path) assert stardata.relion31 assert stardata.df.shape == (5 if indices is None else indices.shape[0], 9) assert stardata.data_optics.shape == (1, 6) ================================================ FILE: tests/unittest.sh ================================================ # Script for running tests of cryoDRGN training and analysis methods outside of pytest # NOTE: must be run within the folder containing this script: # $ cd cryodrgn/tests; sh unittest.sh set -e set -x # first remove any output previously created using this script rm -rf output/ # Test various file format loading options -- loss should be around 0.02 cryodrgn train_nn data/toy_projections.mrcs --poses data/toy_angles.pkl -o output/toy_recon -n 10 --no-amp cryodrgn train_nn data/toy_projections.star --poses data/toy_angles.pkl -o output/toy_recon -n 10 --no-amp cryodrgn train_nn data/toy_projections.txt --poses data/toy_angles.pkl -o output/toy_recon -n 10 --no-amp # Test translations cryodrgn_utils translate_mrcs data/toy_projections.mrcs data/toy_trans.pkl \ -o output/toy_projections.trans.mrcs --tscale -1 cryodrgn train_nn output/toy_projections.trans.mrcs --poses data/toy_rot_trans.pkl -o output/toy_recon -n 10 --no-amp cryodrgn train_nn data/toy_projections.mrcs --poses data/toy_rot_zerotrans.pkl -o output/toy_recon -n 10 --no-amp # Do pose SGD cryodrgn train_nn data/toy_projections.mrcs --poses data/toy_rot_zerotrans.pkl \ -o output/toy_recon --do-pose-sgd --domain hartley # Other decoder architectures cryodrgn train_nn data/toy_projections.mrcs --poses data/toy_angles.pkl \ -o output/toy_recon --domain hartley -n 2 --no-amp #cryodrgn train_nn data/toy_projections.mrcs --poses data/toy_angles.pkl \ # -o output/toy_recon --pe-type none -n 2 --no-amp cryodrgn train_nn data/toy_projections.mrcs --poses data/toy_angles.pkl \ -o output/toy_recon --pe-type none --domain hartley -n 2 --no-amp # Voxel-based backprojection cryodrgn backproject_voxel data/hand.mrcs --poses data/hand_rot.pkl -o output/backproject.mrc cryodrgn backproject_voxel data/sta_testing_bin8.star --ctf data/sta_ctf.pkl --poses data/sta_pose.pkl \ -o output/backproject_tilt.mrc --tilt --dose-per-tilt 3.0 # VAE cryodrgn train_vae data/toy_projections.mrcs \ -o output/toy_recon_vae --lr .0001 --seed 0 --poses data/toy_angles.pkl --zdim 10 -n 10 cryodrgn train_vae data/hand.mrcs -o output/hand_recon_vae --lr .0001 --seed 0 --poses data/hand_rot.pkl --zdim 10 -n 10 #cryodrgn train_vae data/hand.mrcs -o output/toy_recon_vae --lr .0001 --seed 0 --poses data/hand_rot.pkl \ # --encode-mode conv --zdim 10 -n 10 # Test evaluation script cryodrgn analyze output/toy_recon_vae 9 cryodrgn eval_vol output/toy_recon_vae/weights.pkl -c output/toy_recon_vae/config.yaml \ -z 0 0 0 0 0 0 0 0 0 0 -o output/toy_recon_vae/vol.mrc cryodrgn eval_images data/toy_projections.mrcs output/toy_recon_vae/weights.pkl -c output/toy_recon_vae/config.yaml \ -o output/toy_recon_vae/losses.pkl --out-z output/toy_recon_vae/z_eval.pkl \ --poses data/toy_angles.pkl cryodrgn pc_traversal output/toy_recon_vae/z.pkl -o output/toy_recon_vae/pc_traversal cryodrgn graph_traversal output/toy_recon_vae/z.pkl --anchors 0 10 100 \ -o output/toy_recon_vae/graph_traversal/path.txt \ --outind output/toy_recon_vae/graph_traversal/z.path.txt cryodrgn train_nn data/hand.mrcs --poses data/hand_rot.pkl -o output/hand_recon -b 8 --no-amp cryodrgn train_nn data/hand.mrcs --poses data/hand_rot.pkl -o output/hand_recon -b 16 # CTF testing cryodrgn parse_ctf_csparc data/cryosparc_P12_J24_001_particles.cs -o test_ctf.pkl cryodrgn parse_ctf_star data/toy_projections.star -D 30 --Apix 1 -o test_ctf.pkl cryodrgn train_vae data/toy_projections.mrcs -o output/toy_recon_vae \ --lr .0001 --seed 0 --poses data/toy_angles.pkl --ctf test_ctf.pkl --zdim 10 set +x echo ">>>>> All unittest.sh tests passed! <<<<<"