[ { "path": ".github/ISSUE_TEMPLATE/bug_report.md", "content": "---\nname: Bug report\nabout: Create a report to help us improve\n\n---\n\n**Describe the bug**\nA clear and concise description of what the bug is.\n\n**To Reproduce**\nSteps to reproduce the behavior:\n1. Which git commit version is used?\n2. What are the compilation options (compiler, flags)?\n3. Which application is affected?\n4. What are the actual settings (please provide a minimal example if possible)?\n5. Please provide the error message or describe the crash behavior. \n\n**Expected behavior**\nA clear and concise description of what you expected to happen.\n\n**Additional context**\nAdd any other context about the problem here.\n" }, { "path": ".github/ISSUE_TEMPLATE/feature_request.md", "content": "---\nname: Feature request\nabout: Suggest an idea for this project\n\n---\n\n**Is your feature request related to a problem? Please describe.**\nA clear and concise description of what the problem is. Ex. I'm always frustrated when [...]\n\n**Describe the solution you'd like**\nA clear and concise description of what you want to happen.\n\n**Describe alternatives you've considered**\nA clear and concise description of any alternative solutions or features you've considered.\n\n**Reference**\nIf you'd like some specific method to be implemented, please point to a useful reference.\n" }, { "path": ".github/ISSUE_TEMPLATE/question.md", "content": "---\nname: Question\nabout: Ask a general question about the project\n\n---\n\n**The question**\nAsk what you want to know about the code.. e.g. \"Can I do [...] with this software?\" or \"Is [...] supported?\"\n\n**What did you already try?**\nHave you already installed the project and tried something out?\n\n**Background**\nWhat system are you working on?\n" }, { "path": ".github/workflows/n2p2-ci.yaml", "content": "name: n2p2-ci\non:\n push:\n pull_request:\n branches:\n - master\n\njobs:\n build:\n runs-on: ubuntu-latest\n steps:\n - uses: actions/checkout@v3\n \n - name: Install required system packages\n run: |\n # Docs\n # API docs with doxygen (built via makefile, needs cmake),\n # generating graphs with doxygen requires dot.\n sudo apt install cmake graphviz\n\n # Build \n # MPI\n sudo apt install openmpi-bin libopenmpi-dev\n # BLAS\n sudo apt install libblas3 libblas-dev\n # OpenBLAS\n sudo apt install libopenblas0 libopenblas-dev\n # Eigen library\n sudo apt install libeigen3-dev\n # GSL library\n sudo apt install libgsl-dev libgslcblas0\n\n # Tests\n # Boost Test for C++ testing\n sudo apt install libboost-test-dev libboost-filesystem-dev\n # Coverage for C++\n sudo apt install lcov\n \n - name: Install required Python packages\n run: |\n # Docs\n pip install sphinx\n pip install sphinx_rtd_theme\n pip install breathe\n\n # pynnp\n pip install cython==3.0.11\n\n # python tests\n pip install pytest #==7.1.3\n pip install pytest-cov #==4.0.0\n pip install coverage #==7.6.1\n\n - name: Build n2p2 libraries and applications\n run: make MODE=test -j4\n working-directory: ./src\n \n - name: Build documentation\n run: |\n # Pre-build doxygen only on 4 cores (-j hangs on Github Actions).\n cd doc/doxygen/\n make CORES=4 doxygen\n cd ../..\n # Now build the rest of the documentation.\n make doc\n # Prevent GitHub Jekyll to interfere with Sphinx theme.\n touch ../doc/sphinx/html/.nojekyll\n working-directory: ./src\n \n - name: Build LAMMPS with n2p2 support\n run: make MODE=test lammps-hdnnp\n working-directory: ./src\n \n - name: Run C++ tests and coverage\n run: |\n make cpp\n cd cpp\n make coverage\n rm *.gcda *.gcno\n working-directory: ./test\n \n - name: Build pynnp\n run: make pynnp MODE=test\n working-directory: ./src\n \n - name: Run python tests\n run: make python\n working-directory: ./test\n \n - name: Upload C++ coverage to Codecov\n uses: codecov/codecov-action@v2\n with:\n files: test/cpp/tests.info\n flags: cpp\n verbose: true\n \n - name: Upload Python coverage to Codecov\n uses: codecov/codecov-action@v2\n with:\n directory: test/python\n flags: python\n verbose: true\n\n - name: Deploy Github pages\n if: ${{ github.ref == 'refs/heads/master' }}\n uses: JamesIves/github-pages-deploy-action@v4.3.3\n with:\n branch: gh-pages\n folder: doc/sphinx/html\n" }, { "path": ".gitignore", "content": "*.o\ncompile_commands.json\n.clangd\n.idea/\nsrc/interface/stable_29Sep2021.tar.gz\n" }, { "path": "AUTHORS.rst", "content": "Authors\n=======\n\nThis software was originally created by `Andreas Singraber\n`_ during his PhD programme at the University of\nVienna. Code development started in 2015 and the first release to the public\nwas in 2018.\n\nContributions are much appreciated and will be recorded here:\n\n* CabanaMD interface (`libnnpif/CabanaMD`): Saaketh Desai and Sam Reeve\n* Polynomial symmetry functions (`libnnp/Sym(Fnc/Grp)(Base)Comp...`): Martin P.\n Bircher and Andreas Singraber\n* 4G-HDNNP training/prediction implementation in n2p2: Philipp Misof\n* 4G-HDNNP prediction implementation in LAMMPS+n2p2: Emir Kocer\n" }, { "path": "CHANGELOG.rst", "content": "Changelog\n=========\n\nAll notable changes to this project will be documented in this file.\n\nVersion 3.0.0 - 2024-1?-??\n--------------------------\n\nNew features\n^^^^^^^^^^^^\n\n* 4G-HDNNPs training/prediction in n2p2 (Philipp Misof).\n* 4G-HDNNPs prediction in LAMMPS+n2p2 (Emir Kocer).\n\nVersion 2.3.0 - 2024-11-23\n--------------------------\n\nNew features\n^^^^^^^^^^^^\n\n* Allow manual definition of train/test set (add ``set=train/test`` after ``begin`` in\n input.data).\n* Additional symmetry function log output, extra column ``spread``.\n* Structure ``remap()`` function is now available in pynnp.\n\nMaintenance\n^^^^^^^^^^^\n\n* Fixed CI: Cython updated to version 3.0+, added ``__rmul__`` to ``Vec3D`` in\n pynnp.\n\nImportant changes\n^^^^^^^^^^^^^^^^^\n\n* Synchronized LAMMPS developer build with LAMMPS-distributed source: Finally\n switched to pair style ``hdnnp`` everywhere.\n\nDocumentation\n^^^^^^^^^^^^^\n\n* Removed old ``nnp`` pair style description page.\n* Updated LAMMPS interface build instructions page.\n* Added train/test set split documentation.\n\nVersion 2.2.0 - 2022-05-23\n--------------------------\n\nNew features\n^^^^^^^^^^^^\n\n* Normalization procedure on-the-fly via nnp-train, keyword ``normalize_data_set``.\n* New normalization scheme based on force predictions.\n* New keyword ``force_energy_ratio`` for nnp-train.\n* Additional neighbor statistics output from nnp-scaling.\n* New tool nnp-checkdw (for testing purposes).\n\nImportant changes\n^^^^^^^^^^^^^^^^^\n\n* New CI via Github Actions.\n* Use self-compiled doxygen for API docs, use version 1.9.4.\n\nBugfixes\n^^^^^^^^\n\n* Fixed missing atomic energy offsets for LAMMPS interface.\n* Fixed NaNs from nnp-dist when running mixed data sets.\n* Fixed bugs in pynnp examples.\n\nVersion 2.1.4 - 2021-05-11\n--------------------------\n\nNew features\n^^^^^^^^^^^^\n\n* Changed build behavior for LAMMPS interface to conform with PR (lammps/lammps#2626)\n\n\nVersion 2.1.3 - 2021-04-26\n--------------------------\n\nBugfixes\n^^^^^^^^\n\n* Fixed bug in nnp-scaling which could cause segfaults (MPI only).\n\n\nVersion 2.1.2 - 2021-04-12\n--------------------------\n\nNew features\n^^^^^^^^^^^^\n\n* New tool to check numeric vs. analytic forces\n\nBugfixes\n^^^^^^^^\n\n* Fixed critical bug for large cutoff values (large compared to lattice vectors)\n\n\nVersion 2.1.1 - 2021-01-15\n--------------------------\n\nNew features\n^^^^^^^^^^^^\n\n* Now compatible with latest LAMMPS stable release 29Oct2020\n* Improved EW warnings in LAMMPS\n* Citation header in screen output\n* Restructured training to prepare for multi-network HDNNPs (e.g. 4G-HDNNP)\n* New training \"properties\" can be added more easily now\n\nBugfixes\n^^^^^^^^\n\n* Fixed bugs in makefiles\n* Fixed bug when creating scaling data\n\n\nVersion 2.1.0 - 2020-12-21\n--------------------------\n\nNew features\n^^^^^^^^^^^^\n\n* Polynomial symmetry functions (Martin P. Bircher and Andreas Singraber)\n* Better symmetry function cache mechanism\n\nImportant changes\n^^^^^^^^^^^^^^^^^\n\n* Documentation updates (API docs in Sphinx via Breathe)\n\n\nVersion 2.0.3 - 2020-11-30\n--------------------------\n\nNew features\n^^^^^^^^^^^^\n\n* Tool nnp-scaling puts out rejected configurations into a separate file.\n\n\nVersion 2.0.2 - 2020-11-25\n--------------------------\n\nBugfixes\n^^^^^^^^\n\n* Bugfix in CabanaMD interface: SF group initialization\n\n\nVersion 2.0.1 - 2020-10-05\n--------------------------\n\nBugfixes\n^^^^^^^^\n\n* Fix bug in makefile which sometimes causes a failed build due to parallel execution\n\n\nVersion 2.0.0 - 2020-10-05\n--------------------------\n\nNew features\n^^^^^^^^^^^^\n\n* Training library (Multi-stream Kalman filter training).\n* Tools for HDNNP data set handling, etc.\n* Python interface (basic functionality).\n* Sphinx documentation (+ Doxygen API reference).\n* CabanaMD interface (by Saaketh Desai and Sam Reeve)\n\nImportant changes\n^^^^^^^^^^^^^^^^^\n\n* License change from MPL 2.0 to GPL v3 or later.\n\n\nVersion 1.0.0 - 2018-08-13\n--------------------------\n\nNew features\n^^^^^^^^^^^^\n\n* Core library (NN, symmetry functions, ...).\n* LAMMPS interface.\n* Documentation (in parts) via doxygen.\n" }, { "path": "LICENSE", "content": " GNU GENERAL PUBLIC LICENSE\n Version 3, 29 June 2007\n\n Copyright (C) 2007 Free Software Foundation, Inc. \n Everyone is permitted to copy and distribute verbatim copies\n of this license document, but changing it is not allowed.\n\n Preamble\n\n The GNU General Public License is a free, copyleft license for\nsoftware and other kinds of works.\n\n The licenses for most software and other practical works are designed\nto take away your freedom to share and change the works. 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If not, see .\n\nAlso add information on how to contact you by electronic and paper mail.\n\n If the program does terminal interaction, make it output a short\nnotice like this when it starts in an interactive mode:\n\n Copyright (C) \n This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'.\n This is free software, and you are welcome to redistribute it\n under certain conditions; type `show c' for details.\n\nThe hypothetical commands `show w' and `show c' should show the appropriate\nparts of the General Public License. Of course, your program's commands\nmight be different; for a GUI interface, you would use an \"about box\".\n\n You should also get your employer (if you work as a programmer) or school,\nif any, to sign a \"copyright disclaimer\" for the program, if necessary.\nFor more information on this, and how to apply and follow the GNU GPL, see\n.\n\n The GNU General Public License does not permit incorporating your program\ninto proprietary programs. If your program is a subroutine library, you\nmay consider it more useful to permit linking proprietary applications with\nthe library. If this is what you want to do, use the GNU Lesser General\nPublic License instead of this License. But first, please read\n.\n" }, { "path": "README.md", "content": "n2p2 - A neural network potential package\n=========================================\n\n[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.1344446.svg)](https://doi.org/10.5281/zenodo.1344446)\n[![GitHub release](https://img.shields.io/github/release/CompPhysVienna/n2p2.svg)](https://GitHub.com/CompPhysVienna/n2p2/releases/)\n[![Build Status](https://app.travis-ci.com/CompPhysVienna/n2p2.svg?branch=master)](https://app.travis-ci.com/CompPhysVienna/n2p2)\n[![Coverage](https://codecov.io/gh/CompPhysVienna/n2p2/branch/master/graph/badge.svg)](https://codecov.io/gh/CompPhysVienna/n2p2)\n[![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)\n\nThis repository provides ready-to-use software for high-dimensional neural\nnetwork potentials in computational physics and chemistry.\n\n# [Documentation](http://compphysvienna.github.io/n2p2)\n\nThis package uses automatic documentation generation via\n[Sphinx](http://www.sphinx-doc.org),\n[Breathe](https://breathe.readthedocs.io/en/latest/#) and\n[doxygen](http://www.doxygen.nl/). An online version of the documentation which\nis automatically updated with the master branch of the repository can be found\n[__here__](http://compphysvienna.github.io/n2p2).\n\n# Authors\n\nSee [AUTHORS.rst](https://github.com/CompPhysVienna/n2p2/blob/master/AUTHORS.rst) for a list of contributions.\n\n# License\n\nThis software is licensed under the [GNU General Public License version 3 or any later version (GPL-3.0-or-later)](https://www.gnu.org/licenses/gpl.txt).\n" }, { "path": "bin/.gitignore", "content": "" }, { "path": "doc/.gitignore", "content": "" }, { "path": "doc/doxygen/.gitignore", "content": "" }, { "path": "examples/coarse-graining/README.md", "content": "Descriptor analysis/Coarse-graining\n===================================\n\nPlease have a look at the online documentation:\n\nhttps://compphysvienna.github.io/n2p2/misc/cg_descriptor_analysis.html\n" }, { "path": "examples/coarse-graining/step-0_cg-data-set/input.data", "content": "begin\ncomment \nlattice 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0.0000000000000000E+00 0.0000000000000000E+00 -1.5537087267683224E-02 -1.3325549009150469E-03 5.8871888310949210E-03\natom 3.4428501999999995E+01 9.3584054799999972E-01 3.3620449799999989E+01 O 0.0000000000000000E+00 0.0000000000000000E+00 -6.6424143275638278E-03 -1.5755119601701700E-02 6.6398771773618165E-02\natom 3.3973317499999993E+01 1.4166623700000001E+00 3.1968579599999998E+01 H 0.0000000000000000E+00 0.0000000000000000E+00 -1.2627908849111915E-02 1.2032544800461767E-02 -3.5796328294815924E-02\natom 3.2894451300000000E+01 1.1691250599999998E+00 3.4727127499999995E+01 H 0.0000000000000000E+00 0.0000000000000000E+00 1.9845464942670608E-02 -2.6066363575124579E-03 -2.1321585950736268E-02\natom 1.0038561800000000E+01 5.5738830099999994E+00 3.4758424200000000E+01 O 0.0000000000000000E+00 0.0000000000000000E+00 -4.1667974070966798E-02 1.6276869062569400E-02 -1.7450278891725464E-02\natom 9.3800602899999994E+00 3.9263720999999991E+00 3.5204785299999990E+01 H 0.0000000000000000E+00 0.0000000000000000E+00 1.9780123094449639E-03 -3.7716933256159522E-03 4.5387624669331363E-03\natom 8.4588995499999999E+00 6.3975226499999991E+00 3.3906117699999989E+01 H 0.0000000000000000E+00 0.0000000000000000E+00 3.7649970065676372E-02 -1.0539611733854084E-02 1.6870189532233969E-02\natom 3.6943232599999988E+01 3.7625758999999995E+01 3.1999220299999994E+01 O 0.0000000000000000E+00 0.0000000000000000E+00 2.2064728254752729E-03 6.7497471886841078E-03 1.0666150827331258E-03\natom 3.5358980099999982E+01 3.7663172299999992E+01 3.1091568599999992E+01 H 0.0000000000000000E+00 0.0000000000000000E+00 -1.0323550464067858E-02 -9.6460217422694866E-03 -1.8848351317658947E-02\natom 3.6343155899999992E+01 3.8583406799999992E+01 3.3461821699999987E+01 H 0.0000000000000000E+00 0.0000000000000000E+00 9.4847816470513494E-03 -2.9566630345860480E-03 1.4341422257178363E-02\nenergy -2.7564827043397370E+04\ncharge 0.0000000000000000E+00\nend\n" }, { "path": "examples/coarse-graining/step-0_cg-data-set/makefile", "content": "#!/bin/make -f\n\n###############################################################################\n# PROJECT PATHS\n###############################################################################\nPROJECT_DIR=../../../\nPROJECT_BIN=$(PROJECT_DIR)/bin\nPROJECT_INCLUDE=$(PROJECT_DIR)/include\nPROJECT_LIB=$(PROJECT_DIR)/lib\n\n\n###############################################################################\n# GENERAL SETTINGS\n###############################################################################\n# Default compiler, may be overridden by master makefile or command line.\nCOMP=gnu\n\n# Default build mode, may be overridden by master makefile or command line.\n# Possible modes are \"static\", \"shared\" and \"test\".\nMODE=static\n\n# Include global (project-wide) settings.\ninclude $(PROJECT_DIR)/src/makefile.$(COMP)\n\n\n###############################################################################\n# PROJECT COMPILER AND FLAGS\n###############################################################################\n# Include directories and linking flags are target specific (see below).\nCC=$(PROJECT_CC)\nMPICC=$(PROJECT_MPICC)\nCFLAGS=$(PROJECT_CFLAGS)\nOPTIONS+=$(PROJECT_OPTIONS)\nDEBUG=$(PROJECT_DEBUG)\nifeq ($(MODE), test)\n\tDEBUG+= $(PROJECT_TEST)\nendif\n\n\n###############################################################################\n# APPLICATION TYPES\n###############################################################################\n# Applications which require only libnnp:\nAPP_CORE=nnp-cgdata\n\n# Targets for cleaning.\nCLEAN_APP=$(patsubst %, clean-%, $(APP_CORE))\n\n\n###############################################################################\n# RULES\n###############################################################################\n.PHONY: all $(CLEAN_APP) list-core\n\nall: $(APP_CORE)\n\n# Applications which require only libnnp:\n$(APP_CORE): INCLUDES=-I./ -I$(PROJECT_INCLUDE)/\nifeq ($(MODE), shared)\n$(APP_CORE): LDFLAGS=-L$(PROJECT_LIB) -lnnp\nelse\n$(APP_CORE): LDFLAGS=$(PROJECT_LIB)/libnnp.a\nendif\n$(APP_CORE):\n\t$(CC) $(CFLAGS) $(DEBUG) $(INCLUDES) $(OPTIONS) -o $@.o -c $@.cpp\n\t$(CC) $(CFLAGS) $(DEBUG) $(OPTIONS) -o $@ $@.o $(LDFLAGS)\n\t#cp $@ $(PROJECT_BIN)/\n\n# Clean everything.\nclean: $(CLEAN_APP)\n\n# Clean rules for all applications.\n$(CLEAN_APP): EXE=$(patsubst clean-%,%,$@)\n$(CLEAN_APP):\n\t$(RM) $(EXE).gcno $(EXE).gcda $(EXE).o $(EXE)\n\t#$(RM) $(PROJECT_BIN)/$(EXE)\n\nlist-core:\n\t@echo $(APP_CORE)\n" }, { "path": "examples/coarse-graining/step-0_cg-data-set/nnp-cgdata.cpp", "content": "// n2p2 - A neural network potential package\n// Copyright (C) 2018 Andreas Singraber (University of Vienna)\n//\n// This program is free software: you can redistribute it and/or modify\n// it under the terms of the GNU General Public License as published by\n// the Free Software Foundation, either version 3 of the License, or\n// (at your option) any later version.\n//\n// This program is distributed in the hope that it will be useful,\n// but WITHOUT ANY WARRANTY; without even the implied warranty of\n// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the\n// GNU General Public License for more details.\n//\n// You should have received a copy of the GNU General Public License\n// along with this program. If not, see .\n\n#include \"ElementMap.h\"\n#include \"Log.h\"\n#include \"Structure.h\"\n#include \"utility.h\"\n#include \n#include \n#include \n#include \n#include \n#include \n#include \n#include \n#include \n#include \n\nusing namespace std;\nusing namespace nnp;\n\ndouble const massH = 1.00784;\ndouble const massO = 15.99903;\ndouble const massCG = massO + 2.0 * massH;\nstring const elements = \"H O\";\nstring const elementCG = \"Cm\";\n\nint main(int argc, char* argv[])\n{\n if (argc < 2)\n {\n cout << \"USAGE: \" << argv[0] << \" \\n\"\n << \" .... Cutoff radius.\\n\";\n return 1;\n }\n\n double const cutoffRadius = atof(argv[1]);\n\n ofstream logFile;\n logFile.open(\"nnp-cgdata.log\");\n Log log;\n log.registerStreamPointer(&logFile);\n\n log << \"\\n\";\n log << \"*** NNP-CGDATA **************************\"\n \"**************************************\\n\";\n log << strpr(\"Cutoff radius: %f\\n\", cutoffRadius);\n log << \"\\n\";\n\n\n ifstream inputFile;\n inputFile.open(\"input.data\");\n ElementMap elementMap;\n elementMap.registerElements(elements);\n Structure structure;\n structure.setElementMap(elementMap);\n\n ofstream outputFile;\n outputFile.open(\"output.data\");\n ElementMap elementMapCG;\n elementMapCG.registerElements(elementCG);\n Structure structureCG;\n structureCG.setElementMap(elementMapCG);\n\n size_t countStructures = 0;\n while (inputFile.peek() != EOF)\n {\n structure.readFromFile(inputFile);\n structure.calculateNeighborList(cutoffRadius);\n // Copy structure properties.\n structureCG.comment = structure.comment;\n structureCG.isPeriodic = structure.isPeriodic;\n structureCG.isTriclinic = structure.isTriclinic;\n structureCG.volume = structure.volume;\n for (size_t i = 0; i < 3; ++i)\n {\n for (size_t j = 0; j < 3; ++j)\n {\n structureCG.box[i][j] = structure.box[i][j];\n structureCG.invbox[i][j] = structure.invbox[i][j];\n }\n }\n // Set atom tag to zero (used here for duplicate hydrogen usage check.\n for (vector::iterator it = structure.atoms.begin();\n it != structure.atoms.end(); ++it)\n {\n it->tag = 0;\n }\n // Main loop over atoms.\n for (vector::iterator it = structure.atoms.begin();\n it != structure.atoms.end(); ++it)\n {\n if (elementMap[it->element] == \"O\")\n {\n vector hn;\n sort(it->neighbors.begin(), it->neighbors.end());\n for (size_t i = 0; i < it->numNeighbors; ++i)\n {\n Atom::Neighbor& n = it->neighbors.at(i);\n if (elementMap[n.element] == \"H\")\n {\n hn.push_back(&n);\n }\n }\n if (hn.size() != 2)\n {\n throw runtime_error(strpr(\"ERROR: Could not find two \"\n \"hydrogen neighbors (structure \"\n \"%zu, atom %zu, #Hs = %zu!\",\n countStructures,\n it->index,\n hn.size()));\n }\n vector ha;\n // Check if a hydrogen atom is already part of a molecule.\n for (size_t i = 0; i < hn.size(); ++i)\n {\n ha.push_back(&structure.atoms.at(hn[i]->index));\n if (ha.back()->tag > 0)\n {\n throw runtime_error(strpr(\"ERROR: Hydrogen atom %zu (\"\n \"structure %zu) is already \"\n \"part of another \"\n \"molecule!\\n\",\n ha.back()->index,\n countStructures));\n }\n }\n Atom atomCG;\n atomCG.r = it->r\n - 2.0 * massH * (hn[0]->dr + hn[1]->dr) / massCG;\n if (structureCG.isPeriodic) structureCG.remap(atomCG);\n atomCG.fRef = it->fRef + ha[0]->fRef + ha[1]->fRef;\n structureCG.addAtom(atomCG, elementCG);\n // Increment hydrogen counter.\n ha[0]->tag++;\n ha[1]->tag++;\n }\n }\n structureCG.numElementsPresent = 1;\n structureCG.writeToFile(&outputFile, true);\n countStructures++;\n log << strpr(\"Configuration %7zu: %7zu atoms\\n\",\n countStructures,\n structure.numAtoms);\n structure.reset();\n structureCG.reset();\n }\n outputFile.close();\n\n\n log << \"*****************************************\"\n \"**************************************\\n\";\n logFile.close();\n\n return 0;\n}\n" }, { "path": "examples/coarse-graining/step-1_scaling-data/input.data", "content": "begin\ncomment \nlattice 4.3300044700000001E+01 0.0000000000000000E+00 0.0000000000000000E+00\nlattice 0.0000000000000000E+00 4.4998692699999999E+01 0.0000000000000000E+00\nlattice 0.0000000000000000E+00 0.0000000000000000E+00 4.2425182200000002E+01\natom 3.4520548506176327E+00 6.4953514118403612E+00 1.0185182686319557E+01 Cm 0.0000000000000000E+00 0.0000000000000000E+00 1.0757494795234478E-03 -8.1136616458475051E-03 -1.4615725023380752E-03\natom 2.5244848806974898E+00 4.1049989663337605E+01 2.3671232117177180E+01 Cm 0.0000000000000000E+00 0.0000000000000000E+00 7.8654455038887697E-03 -3.5238397933609351E-04 1.7812039370898401E-03\natom 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-4.5084983434920973E-03 -5.7846233976173618E-04 1.1046694955994657E-03\natom 1.8046911187000116E+01 2.6402835008203514E+01 2.0710312308516038E+01 Cm 0.0000000000000000E+00 0.0000000000000000E+00 2.0287541968313401E-03 -5.5223892144665209E-03 -1.9488422072224750E-03\natom 1.3596610679482877E+01 4.1277259527826530E+01 3.7804252364251930E+01 Cm 0.0000000000000000E+00 0.0000000000000000E+00 -5.4053100460738340E-04 1.4195246420617117E-03 -4.8570049356299206E-03\natom 3.7533514069515185E+01 3.2491449115790708E+01 2.1568908150178987E+00 Cm 0.0000000000000000E+00 0.0000000000000000E+00 -6.3576883685261161E-04 -5.4592436128662533E-03 1.3715578951810367E-03\natom 3.4205924916719944E+01 1.0157424645624713E+00 3.3559447784513758E+01 Cm 0.0000000000000000E+00 0.0000000000000000E+00 5.7514176599486599E-04 -6.3292111587523910E-03 9.2808575280659729E-03\natom 9.7881319053329854E+00 5.4816994088477413E+00 3.4713002651505903E+01 Cm 0.0000000000000000E+00 0.0000000000000000E+00 -2.0399916958454625E-03 1.9655640030993640E-03 3.9586731074416417E-03\natom 3.6698826296381668E+01 3.7737097165202101E+01 3.2061314056230096E+01 Cm 0.0000000000000000E+00 0.0000000000000000E+00 1.3677040084587640E-03 -5.8529375881714273E-03 -3.4403139777474580E-03\nenergy 0.0000000000000000E+00\ncharge 0.0000000000000000E+00\nend\n" }, { "path": "examples/coarse-graining/step-1_scaling-data/input.nn", "content": "###############################################################################\n# GENERAL NNP SETTINGS\n###############################################################################\n# These keywords are (almost) always required.\nnumber_of_elements 1 # Number of elements.\nelements Cm # Specification of elements.\n#atom_energy Cm 0.0 # Free atom reference energy (Cm).\ncutoff_type 2 0.0 # Cutoff type (optional argument: shift parameter alpha).\nscale_symmetry_functions # Scale all symmetry functions with min/max values.\n#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma.\nscale_min_short 0.0 # Minimum value for scaling.\nscale_max_short 1.0 # Maximum value for scaling.\ncenter_symmetry_functions # Center all symmetry functions, i.e. subtract mean value.\nglobal_hidden_layers_short 2 # Number of hidden layers.\nglobal_nodes_short 25 25 # Number of nodes in each hidden layer.\nglobal_activation_short t t l # Activation function for each hidden layer and output layer.\n#normalize_nodes # Normalize input of nodes.\n\n###############################################################################\n# ADDITIONAL SETTINGS FOR DATASET TOOLS\n###############################################################################\n# These keywords are used only by some tools handling data sets:\n# nnp-comp2, nnp-scaling, nnp-dataset, nnp-train.\nuse_short_forces # Use forces.\nrandom_seed 1234567 # Random number generator seed.\n\n###############################################################################\n# ADDITIONAL SETTINGS FOR TRAINING\n###############################################################################\n# These keywords are solely used for training with nnp-train.\nepochs 10 # Number of training epochs.\nupdater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter).\nparallel_mode 0 # Training parallelization used (0 = Parallel (rank 0 update), 1 = Parallel (all update)).\njacobian_mode 1 # Jacobian computation mode (0 = Summation to single gradient, 1 = Per-task summed gradient, 2 = Full Jacobian).\nupdate_strategy 0 # Update strategy (0 = Combined, 1 = Per-element).\nselection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold).\ntask_batch_size_energy 1 # Number of energy update candidates prepared per task for each update (0 = Entire training set).\ntask_batch_size_force 1 # Number of force update candidates prepared per task for each update (0 = Entire training set).\nmemorize_symfunc_results # Keep symmetry function results in memory.\ntest_fraction 0.1 # Fraction of structures kept for testing.\nforce_weight 10.0 # Weight of force updates relative to energy updates.\nshort_energy_fraction 1.000 # Fraction of energy updates per epoch.\nshort_force_fraction 0.041 # Fraction of force updates per epoch.\nshort_energy_error_threshold 0.00 # RMSE threshold for energy update candidates.\nshort_force_error_threshold 1.00 # RMSE threshold for force update candidates.\nrmse_threshold_trials 3 # Maximum number of RMSE threshold trials.\n#use_old_weights_short # Restart fitting with old weight parameters.\nweights_min -1.0 # Minimum value for initial random weights.\nweights_max 1.0 # Maximum value for initial random weights.\n#precondition_weights # Precondition weights with initial energies.\n#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme.\nwrite_trainpoints 1 # Write energy comparison every this many epochs.\nwrite_trainforces 1 # Write force comparison every this many epochs.\nwrite_weights_epoch 1 # Write weights every this many epochs.\nwrite_neuronstats 1 # Write neuron statistics every this many epochs.\nwrite_trainlog # Write training log file.\n####################\n# GRADIENT DESCENT #\n####################\n# This section is only used if \"updater_type\" is \"0\".\ngradient_type 1 # Gradient descent type (0 = Fixed step size, 1 = Adam).\ngradient_eta 1.0E-5 # Fixed step size gradient descent parameter eta.\ngradient_adam_eta 1.0E-3 # Adam parameter eta.\ngradient_adam_beta1 0.9 # Adam parameter beta1.\ngradient_adam_beta2 0.999 # Adam parameter beta2.\ngradient_adam_epsilon 1.0E-8 # Adam parameter epsilon.\n############################\n# KALMAN FILTER (STANDARD) #\n############################\n# This section is only used if \"updater_type\" is \"1\".\nkalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory).\nkalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001).\nkalman_q0 0.01 # General Kalman filter parameter q0 (\"large\").\nkalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch).\nkalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6).\nkalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0).\nkalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch).\nkalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+).\n#################################\n# KALMAN FILTER (FADING MEMORY) #\n#################################\n# This section is only used if \"updater_type\" is \"1\".\n# The settings here enable an alternative Kalman filter variant and are NOT RECOMMENDED!\n#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory).\n#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001).\n#kalman_q0 0.00 # General Kalman filter parameter q0 (\"large\").\n#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch).\n#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6).\n#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99).\n#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995).\n\n###############################################################################\n# SYMMETRY FUNCTIONS\n###############################################################################\n\n# Radial symmetry function (type 2):\n#symfunction_short 2 \n\n# Narrow Angular symmetry function (type 3):\n# NOTE: <> is optional!\n#symfunction_short 3 <\n\n# Wide Angular symmetry function (type 9):\n# NOTE: <> is optional!\n#symfunction_short 9 <\n\n# Radial symmetry functions for element Cm \nsymfunction_short Cm 2 Cm 0.001 0.0 12.00\nsymfunction_short Cm 2 Cm 0.01 0.0 12.00\nsymfunction_short Cm 2 Cm 0.03 0.0 12.00\nsymfunction_short Cm 2 Cm 0.06 0.0 12.00\nsymfunction_short Cm 2 Cm 0.15 4.0 12.00\nsymfunction_short Cm 2 Cm 0.30 4.0 12.00\nsymfunction_short Cm 2 Cm 0.60 4.0 12.00\nsymfunction_short Cm 2 Cm 1.50 4.0 12.00\n\n# Narrow angular symmetry functions for element Cm \nsymfunction_short Cm 3 Cm Cm 0.03 1.0 1.0 12.00000\nsymfunction_short Cm 3 Cm Cm 0.03 -1.0 1.0 12.00000\nsymfunction_short Cm 3 Cm Cm 0.001 1.0 4.0 12.00000\nsymfunction_short Cm 3 Cm Cm 0.001 -1.0 4.0 12.00000\n" }, { "path": "examples/coarse-graining/step-2_atomic-env/scaling.data", "content": "################################################################################\n# Symmetry function scaling data.\n################################################################################\n# Col Name Description\n################################################################################\n# 1 e_index Element index.\n# 2 sf_index Symmetry function index.\n# 3 sf_min Symmetry function minimum.\n# 4 sf_max Symmetry function maximum.\n# 5 sf_mean Symmetry function mean.\n# 6 sf_sigma Symmetry function sigma.\n#########################################################################################################################\n# 1 2 3 4 5 6\n# e_index sf_index sf_min sf_max sf_mean sf_sigma\n#########################################################################################################################\n 1 1 5.4005112633370322E-01 1.1646552925931319E+00 8.2490782007633423E-01 7.9817654662490939E-02\n 1 2 3.4373468726633372E-01 8.0681438592811827E-01 5.5798559011744298E-01 5.9568139789567480E-02\n 1 3 1.2808001450972825E-01 3.8331566178726878E-01 2.5508609184409264E-01 3.3725528344431994E-02\n 1 4 3.5450524530118190E-02 1.6101900383754972E-01 9.0353431023550299E-02 1.6253990236946941E-02\n 1 5 1.5922524741267469E-01 6.3650151424113222E-01 3.9284024555249086E-01 6.2311715965030781E-02\n 1 6 6.9182724190482311E-02 4.9907577110453788E-01 2.5656248194768250E-01 5.8050583260227856E-02\n 1 7 1.3111816333175368E-02 3.5326071390845604E-01 1.3438901095741926E-01 4.7168634985871240E-02\n 1 8 8.3967906351164291E-05 1.5238467200459038E-01 2.9470932682113090E-02 1.9958488467972508E-02\n 1 9 4.4627186630085814E-05 1.6487896139005657E-03 4.5921752298186608E-04 1.9397882891657528E-04\n 1 10 2.2716563112859496E-03 1.4275091803946810E-02 6.5507183293825252E-03 1.5890603352436709E-03\n 1 11 1.4019799526838609E-05 4.6790951535725060E-04 1.1974526385996796E-04 5.4218593772106395E-05\n 1 12 5.8216458222489737E-05 1.0712137652324029E-03 3.3713182826035880E-04 1.3892832303346564E-04\n" }, { "path": "examples/coarse-graining/step-3_cluster-analysis/analyze-descriptors.ipynb", "content": "{\n \"cells\": [\n {\n \"cell_type\": \"markdown\",\n \"metadata\": {},\n \"source\": [\n \"This notebook requires some packages which may not be installed by default:\\n\",\n \"\\n\",\n \"* numpy\\n\",\n \"* scipy\\n\",\n \"* scikit-learn\\n\",\n \"* seaborn\\n\",\n \"* hdbscan (can be ommitted if only the k-means algorithm is used)\"\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 1,\n \"metadata\": {},\n \"outputs\": [],\n \"source\": [\n \"%matplotlib nbagg\\n\",\n \"import matplotlib\\n\",\n \"from matplotlib.lines import Line2D\\n\",\n \"import numpy as np\\n\",\n \"import pickle\\n\",\n \"import scipy.stats as stats\\n\",\n \"import matplotlib.pyplot as plt\\n\",\n \"import seaborn as sns # conda install seaborn\\n\",\n \"from sklearn.cluster import KMeans # conda install scikit-learn\\n\",\n \"from sklearn.manifold import TSNE\\n\",\n \"from hdbscan import HDBSCAN # conda install -c conda-forge hdbscan\\n\",\n \"\\n\",\n \"matplotlib.rcParams.update({'font.size': 12})\\n\",\n \"plt.rc('text', usetex=True)\\n\",\n \"plt.rc('font', family='serif')\"\n ]\n },\n {\n \"cell_type\": \"markdown\",\n \"metadata\": {},\n \"source\": [\n \"## Atomic environment descriptor analysis (H2O center of mass)\\n\",\n \"\\n\",\n \"### Introduction\\n\",\n \"\\n\",\n \"The overall goal of this analysis is to show qualitatively whether there is a correlation between the raw atomic environment descriptors (and their derivatives) and the atomic forces. If no or very little correlation can be found we can assume that the descriptors do not encode enough information to construct a (free) energy landscape. On the other hand, if \\\"similar\\\" descriptors correspond to \\\"similar\\\" forces there is a good chance that a machine learning algorithm is capable of detecting this link and a machine learning potential can be fitted.\\n\",\n \"\\n\",\n \"**NOTE:** If you just stumbled over this notebook without any context, please have a look at additional information in the [online documentation](https://compphysvienna.github.io/n2p2/misc/cg_descriptor_analysis.html).\\n\",\n \"\\n\",\n \"### Method\\n\",\n \"\\n\",\n \"In order to find a possible correlation between descriptors and forces the following approach is used: First, a clustering algorithm (k-means or HDBSCAN) searches for groups in the high-dimensional descriptor space of all atoms. Then, for every detected cluster the statistical distribution of the corresponding atomic forces is compared to the statistics of all remaining atomic forces. A hypothesis test (Welch's t-test) is applied to decide whether the link between descriptors and forces is statistically significant. The percentage of clusters which show a clear link is then an indicator for a good descriptor-force correlation. See the explanations below for further details on the individual steps.\"\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 2,\n \"metadata\": {},\n \"outputs\": [],\n \"source\": [\n \"# Some global variables needed throughout the script:\\n\",\n \"extract_element = \\\"Cm\\\" # Determines which atoms to use for analysis in multicomponent systems.\\n\",\n \"extract_component = 0 # Which force component to analyze (0 = x, 1 = y, 2 = z)\\n\",\n \"extract_descriptor = \\\"dGdx\\\" # Which descriptor set to use (\\\"G\\\" ... symmetry functions, \\\"dGd(x,y,z)\\\" ... SF derivatives)\\n\",\n \"pvalue_max = 0.002699796063 # Max p-value allowed for statistical test (3 sigma, for 5 sigma => 5.73303143e-07)\"\n ]\n },\n {\n \"cell_type\": \"markdown\",\n \"metadata\": {},\n \"source\": [\n \"First, a simple function to read in the atomic forces from an _n2p2_ / _RuNNer_ data set file (\\\"`input.data`\\\"). Only atoms of a specific element are considered (argument `element`). Note, that the whole analysis can only be performed for a single element at a time because it makes no sense to search for similarities in the environments of different species. The functions returns a 2-dimensional `numpy` array. The first index is a running atom number, the second index denotes the x,y and z-component (0, 1, 2). Note, that the returned array is unaware of the original arrangement of atoms in different structures.\"\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 3,\n \"metadata\": {},\n \"outputs\": [],\n \"source\": [\n \"def read_forces(file_name=\\\"input.data\\\", element=\\\"H\\\"):\\n\",\n \" data = []\\n\",\n \" f = open(file_name, \\\"r\\\")\\n\",\n \" for line in f:\\n\",\n \" if line.split()[0] == \\\"begin\\\":\\n\",\n \" natoms = 0\\n\",\n \" elif line.split()[0] == \\\"atom\\\":\\n\",\n \" natoms += 1\\n\",\n \" if line.split()[4] == element:\\n\",\n \" data.append(np.array([float(number) for number in line.split()[7:10]]))\\n\",\n \" else:\\n\",\n \" pass\\n\",\n \" f.close()\\n\",\n \" return np.array(data)\"\n ]\n },\n {\n \"cell_type\": \"markdown\",\n \"metadata\": {},\n \"source\": [\n \"Now, let's read in a file and extract all atoms of the given element (see `extract_element` global variable above). The shape of the returned array should show a $N_\\\\text{atoms} \\\\times 3$ matrix.\\n\",\n \"\\n\",\n \"**WARNING:** Be careful when using huge data sets ($N_\\\\text{atoms} \\\\gg 10^4$) because the clustering algorithms below may become very slow (especially HDBSCAN).\"\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 4,\n \"metadata\": {},\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n \"(6840, 3)\\n\"\n ]\n }\n ],\n \"source\": [\n \"forces = read_forces(\\\"input.data\\\", extract_element)\\n\",\n \"print(np.shape(forces))\"\n ]\n },\n {\n \"cell_type\": \"markdown\",\n \"metadata\": {},\n \"source\": [\n \"Next, we have a look at the force distributions in the data set. If the data set is taken from an MD simulation we expect a Gaussian-like distribution around zero.\"\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 5,\n \"metadata\": {},\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n \" : 8.62E-19 +/- 4.38E-03\\n\",\n \" : -1.30E-18 +/- 4.23E-03\\n\",\n \" : -1.03E-19 +/- 4.29E-03\\n\"\n ]\n },\n {\n \"data\": {\n \"application/javascript\": [\n \"/* Put everything inside the global mpl namespace */\\n\",\n \"window.mpl = {};\\n\",\n \"\\n\",\n \"\\n\",\n \"mpl.get_websocket_type = function() {\\n\",\n \" if (typeof(WebSocket) !== 'undefined') {\\n\",\n \" return WebSocket;\\n\",\n \" } else if (typeof(MozWebSocket) !== 'undefined') {\\n\",\n \" return MozWebSocket;\\n\",\n \" } else {\\n\",\n \" alert('Your browser does not have WebSocket support. ' +\\n\",\n \" 'Please try Chrome, Safari or Firefox ≥ 6. 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');\\n\",\n \" titlebar.append(titletext)\\n\",\n \" this.root.append(titlebar);\\n\",\n \" this.header = titletext[0];\\n\",\n \"}\\n\",\n \"\\n\",\n \"\\n\",\n \"\\n\",\n \"mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\\n\",\n \"\\n\",\n \"}\\n\",\n \"\\n\",\n \"\\n\",\n \"mpl.figure.prototype._root_extra_style = function(canvas_div) {\\n\",\n \"\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._init_canvas = function() {\\n\",\n \" var fig = this;\\n\",\n \"\\n\",\n \" var canvas_div = $('
');\\n\",\n \"\\n\",\n \" canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\\n\",\n \"\\n\",\n \" function canvas_keyboard_event(event) {\\n\",\n \" return fig.key_event(event, event['data']);\\n\",\n \" }\\n\",\n \"\\n\",\n \" canvas_div.keydown('key_press', canvas_keyboard_event);\\n\",\n \" canvas_div.keyup('key_release', canvas_keyboard_event);\\n\",\n \" this.canvas_div = canvas_div\\n\",\n \" this._canvas_extra_style(canvas_div)\\n\",\n \" this.root.append(canvas_div);\\n\",\n \"\\n\",\n \" var canvas = $('');\\n\",\n \" canvas.addClass('mpl-canvas');\\n\",\n \" canvas.attr('style', \\\"left: 0; top: 0; z-index: 0; outline: 0\\\")\\n\",\n \"\\n\",\n \" this.canvas = canvas[0];\\n\",\n \" this.context = canvas[0].getContext(\\\"2d\\\");\\n\",\n \"\\n\",\n \" var backingStore = this.context.backingStorePixelRatio ||\\n\",\n \"\\tthis.context.webkitBackingStorePixelRatio ||\\n\",\n \"\\tthis.context.mozBackingStorePixelRatio ||\\n\",\n \"\\tthis.context.msBackingStorePixelRatio ||\\n\",\n \"\\tthis.context.oBackingStorePixelRatio ||\\n\",\n \"\\tthis.context.backingStorePixelRatio || 1;\\n\",\n \"\\n\",\n \" mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\\n\",\n \"\\n\",\n \" var rubberband = $('');\\n\",\n \" rubberband.attr('style', \\\"position: absolute; left: 0; top: 0; z-index: 1;\\\")\\n\",\n \"\\n\",\n \" var pass_mouse_events = true;\\n\",\n \"\\n\",\n \" canvas_div.resizable({\\n\",\n \" start: function(event, ui) {\\n\",\n \" pass_mouse_events = false;\\n\",\n \" },\\n\",\n \" resize: function(event, ui) {\\n\",\n \" fig.request_resize(ui.size.width, ui.size.height);\\n\",\n \" },\\n\",\n \" stop: function(event, ui) {\\n\",\n \" pass_mouse_events = true;\\n\",\n \" fig.request_resize(ui.size.width, ui.size.height);\\n\",\n \" },\\n\",\n \" });\\n\",\n \"\\n\",\n \" function mouse_event_fn(event) {\\n\",\n \" if (pass_mouse_events)\\n\",\n \" return fig.mouse_event(event, event['data']);\\n\",\n \" }\\n\",\n \"\\n\",\n \" rubberband.mousedown('button_press', mouse_event_fn);\\n\",\n \" rubberband.mouseup('button_release', mouse_event_fn);\\n\",\n \" // Throttle sequential mouse events to 1 every 20ms.\\n\",\n \" rubberband.mousemove('motion_notify', mouse_event_fn);\\n\",\n \"\\n\",\n \" rubberband.mouseenter('figure_enter', mouse_event_fn);\\n\",\n \" rubberband.mouseleave('figure_leave', mouse_event_fn);\\n\",\n \"\\n\",\n \" canvas_div.on(\\\"wheel\\\", function (event) {\\n\",\n \" event = event.originalEvent;\\n\",\n \" event['data'] = 'scroll'\\n\",\n \" if (event.deltaY < 0) {\\n\",\n \" event.step = 1;\\n\",\n \" } else {\\n\",\n \" event.step = -1;\\n\",\n \" }\\n\",\n \" mouse_event_fn(event);\\n\",\n \" });\\n\",\n \"\\n\",\n \" canvas_div.append(canvas);\\n\",\n \" canvas_div.append(rubberband);\\n\",\n \"\\n\",\n \" this.rubberband = rubberband;\\n\",\n \" this.rubberband_canvas = rubberband[0];\\n\",\n \" this.rubberband_context = rubberband[0].getContext(\\\"2d\\\");\\n\",\n \" this.rubberband_context.strokeStyle = \\\"#000000\\\";\\n\",\n \"\\n\",\n \" this._resize_canvas = function(width, height) {\\n\",\n \" // Keep the size of the canvas, canvas container, and rubber band\\n\",\n \" // canvas in synch.\\n\",\n \" canvas_div.css('width', width)\\n\",\n \" canvas_div.css('height', height)\\n\",\n \"\\n\",\n \" canvas.attr('width', width * mpl.ratio);\\n\",\n \" canvas.attr('height', height * mpl.ratio);\\n\",\n \" canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\\n\",\n \"\\n\",\n \" rubberband.attr('width', width);\\n\",\n \" rubberband.attr('height', height);\\n\",\n \" }\\n\",\n \"\\n\",\n \" // Set the figure to an initial 600x600px, this will subsequently be updated\\n\",\n \" // upon first draw.\\n\",\n \" this._resize_canvas(600, 600);\\n\",\n \"\\n\",\n \" // Disable right mouse context menu.\\n\",\n \" $(this.rubberband_canvas).bind(\\\"contextmenu\\\",function(e){\\n\",\n \" return false;\\n\",\n \" });\\n\",\n \"\\n\",\n \" function set_focus () {\\n\",\n \" canvas.focus();\\n\",\n \" canvas_div.focus();\\n\",\n \" }\\n\",\n \"\\n\",\n \" window.setTimeout(set_focus, 100);\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._init_toolbar = function() {\\n\",\n \" var fig = this;\\n\",\n \"\\n\",\n \" var nav_element = $('
');\\n\",\n \" nav_element.attr('style', 'width: 100%');\\n\",\n \" this.root.append(nav_element);\\n\",\n \"\\n\",\n \" // Define a callback function for later on.\\n\",\n \" function toolbar_event(event) {\\n\",\n \" return fig.toolbar_button_onclick(event['data']);\\n\",\n \" }\\n\",\n \" function toolbar_mouse_event(event) {\\n\",\n \" return fig.toolbar_button_onmouseover(event['data']);\\n\",\n \" }\\n\",\n \"\\n\",\n \" for(var toolbar_ind in mpl.toolbar_items) {\\n\",\n \" var name = mpl.toolbar_items[toolbar_ind][0];\\n\",\n \" var tooltip = mpl.toolbar_items[toolbar_ind][1];\\n\",\n \" var image = mpl.toolbar_items[toolbar_ind][2];\\n\",\n \" var method_name = mpl.toolbar_items[toolbar_ind][3];\\n\",\n \"\\n\",\n \" if (!name) {\\n\",\n \" // put a spacer in here.\\n\",\n \" continue;\\n\",\n \" }\\n\",\n \" var button = $('');\\n\",\n \" button.click(method_name, toolbar_event);\\n\",\n \" button.mouseover(tooltip, toolbar_mouse_event);\\n\",\n \" nav_element.append(button);\\n\",\n \" }\\n\",\n \"\\n\",\n \" // Add the status bar.\\n\",\n \" var status_bar = $('');\\n\",\n \" nav_element.append(status_bar);\\n\",\n \" this.message = status_bar[0];\\n\",\n \"\\n\",\n \" // Add the close button to the window.\\n\",\n \" var buttongrp = $('
');\\n\",\n \" var button = $('');\\n\",\n \" button.click(function (evt) { fig.handle_close(fig, {}); } );\\n\",\n \" button.mouseover('Stop Interaction', toolbar_mouse_event);\\n\",\n \" buttongrp.append(button);\\n\",\n \" var titlebar = this.root.find($('.ui-dialog-titlebar'));\\n\",\n \" titlebar.prepend(buttongrp);\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._root_extra_style = function(el){\\n\",\n \" var fig = this\\n\",\n \" el.on(\\\"remove\\\", function(){\\n\",\n \"\\tfig.close_ws(fig, {});\\n\",\n \" });\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._canvas_extra_style = function(el){\\n\",\n \" // this is important to make the div 'focusable\\n\",\n \" el.attr('tabindex', 0)\\n\",\n \" // reach out to IPython and tell the keyboard manager to turn it's self\\n\",\n \" // off when our div gets focus\\n\",\n \"\\n\",\n \" // location in version 3\\n\",\n \" if (IPython.notebook.keyboard_manager) {\\n\",\n \" IPython.notebook.keyboard_manager.register_events(el);\\n\",\n \" }\\n\",\n \" else {\\n\",\n \" // location in version 2\\n\",\n \" IPython.keyboard_manager.register_events(el);\\n\",\n \" }\\n\",\n \"\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._key_event_extra = function(event, name) {\\n\",\n \" var manager = IPython.notebook.keyboard_manager;\\n\",\n \" if (!manager)\\n\",\n \" manager = IPython.keyboard_manager;\\n\",\n \"\\n\",\n \" // Check for shift+enter\\n\",\n \" if (event.shiftKey && event.which == 13) {\\n\",\n \" this.canvas_div.blur();\\n\",\n \" event.shiftKey = false;\\n\",\n \" // Send a \\\"J\\\" for go to next cell\\n\",\n \" event.which = 74;\\n\",\n \" event.keyCode = 74;\\n\",\n \" manager.command_mode();\\n\",\n \" manager.handle_keydown(event);\\n\",\n \" }\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype.handle_save = function(fig, msg) {\\n\",\n \" fig.ondownload(fig, null);\\n\",\n \"}\\n\",\n \"\\n\",\n \"\\n\",\n \"mpl.find_output_cell = function(html_output) {\\n\",\n \" // Return the cell and output element which can be found *uniquely* in the notebook.\\n\",\n \" // Note - this is a bit hacky, but it is done because the \\\"notebook_saving.Notebook\\\"\\n\",\n \" // IPython event is triggered only after the cells have been serialised, which for\\n\",\n \" // our purposes (turning an active figure into a static one), is too late.\\n\",\n \" var cells = IPython.notebook.get_cells();\\n\",\n \" var ncells = cells.length;\\n\",\n \" for (var i=0; i= 3 moved mimebundle to data attribute of output\\n\",\n \" data = data.data;\\n\",\n \" }\\n\",\n \" if (data['text/html'] == html_output) {\\n\",\n \" return [cell, data, j];\\n\",\n \" }\\n\",\n \" }\\n\",\n \" }\\n\",\n \" }\\n\",\n \"}\\n\",\n \"\\n\",\n \"// Register the function which deals with the matplotlib target/channel.\\n\",\n \"// The kernel may be null if the page has been refreshed.\\n\",\n \"if (IPython.notebook.kernel != null) {\\n\",\n \" IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\\n\",\n \"}\\n\"\n ],\n \"text/plain\": [\n \"\"\n ]\n },\n \"metadata\": {},\n \"output_type\": \"display_data\"\n },\n {\n \"data\": {\n \"text/html\": [\n \"\"\n ],\n \"text/plain\": [\n \"\"\n ]\n },\n \"metadata\": {},\n \"output_type\": \"display_data\"\n },\n {\n \"data\": {\n \"text/plain\": [\n \"\"\n ]\n },\n \"execution_count\": 9,\n \"metadata\": {},\n \"output_type\": \"execute_result\"\n }\n ],\n \"source\": [\n \"fig, ax = plt.subplots()\\n\",\n \"fig.set_size_inches(8, 6)\\n\",\n \"ax.scatter(*projection.T, s=10, linewidth=0, alpha=0.25)\"\n ]\n },\n {\n \"cell_type\": \"markdown\",\n \"metadata\": {},\n \"source\": [\n \"Next we set up a clustering algorithm. There are of course many algorithms available, see the documentation of _scikit-learn_. \\\"k-means\\\" is a simple and fast choice but requires the user to specify beforehand how many clusters should be found. A more sophisticated and modern algorithm is \\\"HDBSCAN\\\" (requires an extra package) which allows tuning via two parameters (`min_cluster_size` and `min_samples`, see their doc page). With HDBSCAN it is not guarantueed that always clusters are found.\"\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 10,\n \"metadata\": {},\n \"outputs\": [],\n \"source\": [\n \"#clustering = HDBSCAN(min_cluster_size=50, min_samples=1)\\n\",\n \"#clustering = HDBSCAN()\\n\",\n \"clustering = KMeans(n_clusters=10)\"\n ]\n },\n {\n \"cell_type\": \"markdown\",\n \"metadata\": {},\n \"source\": [\n \"Finally, we can perform the cluster analysis:\"\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 11,\n \"metadata\": {},\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n \"CPU times: user 768 ms, sys: 3.99 ms, total: 772 ms\\n\",\n \"Wall time: 773 ms\\n\"\n ]\n },\n {\n \"data\": {\n \"text/plain\": [\n \"KMeans(n_clusters=10)\"\n ]\n },\n \"execution_count\": 11,\n \"metadata\": {},\n \"output_type\": \"execute_result\"\n }\n ],\n \"source\": [\n \"%time clustering.fit(sf)\"\n ]\n },\n {\n \"cell_type\": \"markdown\",\n \"metadata\": {},\n \"source\": [\n \"Most clustering algorithms provide the output in the `labels_` variable which we can use to build a list of clusters and the corresponding atom indices:\"\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 12,\n \"metadata\": {},\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n \"Number of clusters: 10\\n\"\n ]\n }\n ],\n \"source\": [\n \"cluster_indices_dict = {}\\n\",\n \"for i,l in enumerate(clustering.labels_):\\n\",\n \" try:\\n\",\n \" cluster_indices_dict[l].extend([i])\\n\",\n \" except KeyError:\\n\",\n \" cluster_indices_dict[l] = [i]\\n\",\n \"\\n\",\n \"cluster_indices = []\\n\",\n \"for i in sorted(cluster_indices_dict.keys()):\\n\",\n \" cluster_indices.append([i, cluster_indices_dict[i]])\\n\",\n \" \\n\",\n \"num_clusters = len(cluster_indices)\\n\",\n \"# HDBScan may not always assign a cluster label (label = -1 in this case).\\n\",\n \"# Remove this list of indices from the beginning of the array.\\n\",\n \"if cluster_indices[0][0] == -1:\\n\",\n \" num_clusters -= 1\\n\",\n \" cluster_indices = cluster_indices[1:]\\n\",\n \"\\n\",\n \"if num_clusters == 0:\\n\",\n \" print(\\\"WARNING: No clusters found!\\\")\\n\",\n \"elif cluster_indices[-1][0] + 1 != num_clusters:\\n\",\n \" print(\\\"WARNING: Some cluster indices were not found!\\\")\\n\",\n \"print(\\\"Number of clusters: {0:d}\\\".format(num_clusters))\"\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 13,\n \"metadata\": {},\n \"outputs\": [],\n \"source\": [\n \"# Preview color palette\\n\",\n \"#sns.palplot(sns.color_palette(\\\"hls\\\", num_clusters))\\n\",\n \"# Spectral, rainbow, hls, hsv, gist_rainbow\"\n ]\n },\n {\n \"cell_type\": \"markdown\",\n \"metadata\": {},\n \"source\": [\n \"**OPTIONAL:** Now that we have found some symmetry function clusters we can reuse the t-SNE visualization to check how the clusters look like:\"\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 14,\n \"metadata\": {},\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n \"NOTE: Using only every 2th point for t-SNE visualization!\\n\",\n \"\\n\"\n ]\n },\n {\n \"data\": {\n \"application/javascript\": [\n \"/* Put everything inside the global mpl namespace */\\n\",\n \"window.mpl = {};\\n\",\n \"\\n\",\n \"\\n\",\n \"mpl.get_websocket_type = function() {\\n\",\n \" if (typeof(WebSocket) !== 'undefined') {\\n\",\n \" return WebSocket;\\n\",\n \" } else if (typeof(MozWebSocket) !== 'undefined') {\\n\",\n \" return MozWebSocket;\\n\",\n \" } else {\\n\",\n \" alert('Your browser does not have WebSocket support. ' +\\n\",\n \" 'Please try Chrome, Safari or Firefox ≥ 6. ' +\\n\",\n \" 'Firefox 4 and 5 are also supported but you ' +\\n\",\n \" 'have to enable WebSockets in about:config.');\\n\",\n \" };\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\\n\",\n \" this.id = figure_id;\\n\",\n \"\\n\",\n \" this.ws = websocket;\\n\",\n \"\\n\",\n \" this.supports_binary = (this.ws.binaryType != undefined);\\n\",\n \"\\n\",\n \" if (!this.supports_binary) {\\n\",\n \" var warnings = document.getElementById(\\\"mpl-warnings\\\");\\n\",\n \" if (warnings) {\\n\",\n \" warnings.style.display = 'block';\\n\",\n \" warnings.textContent = (\\n\",\n \" \\\"This browser does not support binary websocket messages. \\\" +\\n\",\n \" \\\"Performance may be slow.\\\");\\n\",\n \" }\\n\",\n \" }\\n\",\n \"\\n\",\n \" this.imageObj = new Image();\\n\",\n \"\\n\",\n \" this.context = undefined;\\n\",\n \" this.message = undefined;\\n\",\n \" this.canvas = undefined;\\n\",\n \" this.rubberband_canvas = undefined;\\n\",\n \" this.rubberband_context = undefined;\\n\",\n \" this.format_dropdown = undefined;\\n\",\n \"\\n\",\n \" this.image_mode = 'full';\\n\",\n \"\\n\",\n \" this.root = $('
');\\n\",\n \" this._root_extra_style(this.root)\\n\",\n \" this.root.attr('style', 'display: inline-block');\\n\",\n \"\\n\",\n \" $(parent_element).append(this.root);\\n\",\n \"\\n\",\n \" this._init_header(this);\\n\",\n \" this._init_canvas(this);\\n\",\n \" this._init_toolbar(this);\\n\",\n \"\\n\",\n \" var fig = this;\\n\",\n \"\\n\",\n \" this.waiting = false;\\n\",\n \"\\n\",\n \" this.ws.onopen = function () {\\n\",\n \" fig.send_message(\\\"supports_binary\\\", {value: fig.supports_binary});\\n\",\n \" fig.send_message(\\\"send_image_mode\\\", {});\\n\",\n \" if (mpl.ratio != 1) {\\n\",\n \" fig.send_message(\\\"set_dpi_ratio\\\", {'dpi_ratio': mpl.ratio});\\n\",\n \" }\\n\",\n \" fig.send_message(\\\"refresh\\\", {});\\n\",\n \" }\\n\",\n \"\\n\",\n \" this.imageObj.onload = function() {\\n\",\n \" if (fig.image_mode == 'full') {\\n\",\n \" // Full images could contain transparency (where diff images\\n\",\n \" // almost always do), so we need to clear the canvas so that\\n\",\n \" // there is no ghosting.\\n\",\n \" fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\\n\",\n \" }\\n\",\n \" fig.context.drawImage(fig.imageObj, 0, 0);\\n\",\n \" };\\n\",\n \"\\n\",\n \" this.imageObj.onunload = function() {\\n\",\n \" fig.ws.close();\\n\",\n \" }\\n\",\n \"\\n\",\n \" this.ws.onmessage = this._make_on_message_function(this);\\n\",\n \"\\n\",\n \" this.ondownload = ondownload;\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._init_header = function() {\\n\",\n \" var titlebar = $(\\n\",\n \" '
');\\n\",\n \" var titletext = $(\\n\",\n \" '
');\\n\",\n \" titlebar.append(titletext)\\n\",\n \" this.root.append(titlebar);\\n\",\n \" this.header = titletext[0];\\n\",\n \"}\\n\",\n \"\\n\",\n \"\\n\",\n \"\\n\",\n \"mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\\n\",\n \"\\n\",\n \"}\\n\",\n \"\\n\",\n \"\\n\",\n \"mpl.figure.prototype._root_extra_style = function(canvas_div) {\\n\",\n \"\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._init_canvas = function() {\\n\",\n \" var fig = this;\\n\",\n \"\\n\",\n \" var canvas_div = $('
');\\n\",\n \"\\n\",\n \" canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\\n\",\n \"\\n\",\n \" function canvas_keyboard_event(event) {\\n\",\n \" return fig.key_event(event, event['data']);\\n\",\n \" }\\n\",\n \"\\n\",\n \" canvas_div.keydown('key_press', canvas_keyboard_event);\\n\",\n \" canvas_div.keyup('key_release', canvas_keyboard_event);\\n\",\n \" this.canvas_div = canvas_div\\n\",\n \" this._canvas_extra_style(canvas_div)\\n\",\n \" this.root.append(canvas_div);\\n\",\n \"\\n\",\n \" var canvas = $('');\\n\",\n \" canvas.addClass('mpl-canvas');\\n\",\n \" canvas.attr('style', \\\"left: 0; top: 0; z-index: 0; outline: 0\\\")\\n\",\n \"\\n\",\n \" this.canvas = canvas[0];\\n\",\n \" this.context = canvas[0].getContext(\\\"2d\\\");\\n\",\n \"\\n\",\n \" var backingStore = this.context.backingStorePixelRatio ||\\n\",\n \"\\tthis.context.webkitBackingStorePixelRatio ||\\n\",\n \"\\tthis.context.mozBackingStorePixelRatio ||\\n\",\n \"\\tthis.context.msBackingStorePixelRatio ||\\n\",\n \"\\tthis.context.oBackingStorePixelRatio ||\\n\",\n \"\\tthis.context.backingStorePixelRatio || 1;\\n\",\n \"\\n\",\n \" mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\\n\",\n \"\\n\",\n \" var rubberband = $('');\\n\",\n \" rubberband.attr('style', \\\"position: absolute; left: 0; top: 0; z-index: 1;\\\")\\n\",\n \"\\n\",\n \" var pass_mouse_events = true;\\n\",\n \"\\n\",\n \" canvas_div.resizable({\\n\",\n \" start: function(event, ui) {\\n\",\n \" pass_mouse_events = false;\\n\",\n \" },\\n\",\n \" resize: function(event, ui) {\\n\",\n \" fig.request_resize(ui.size.width, ui.size.height);\\n\",\n \" },\\n\",\n \" stop: function(event, ui) {\\n\",\n \" pass_mouse_events = true;\\n\",\n \" fig.request_resize(ui.size.width, ui.size.height);\\n\",\n \" },\\n\",\n \" });\\n\",\n \"\\n\",\n \" function mouse_event_fn(event) {\\n\",\n \" if (pass_mouse_events)\\n\",\n \" return fig.mouse_event(event, event['data']);\\n\",\n \" }\\n\",\n \"\\n\",\n \" rubberband.mousedown('button_press', mouse_event_fn);\\n\",\n \" rubberband.mouseup('button_release', mouse_event_fn);\\n\",\n \" // Throttle sequential mouse events to 1 every 20ms.\\n\",\n \" rubberband.mousemove('motion_notify', mouse_event_fn);\\n\",\n \"\\n\",\n \" rubberband.mouseenter('figure_enter', mouse_event_fn);\\n\",\n \" rubberband.mouseleave('figure_leave', mouse_event_fn);\\n\",\n \"\\n\",\n \" canvas_div.on(\\\"wheel\\\", function (event) {\\n\",\n \" event = event.originalEvent;\\n\",\n \" event['data'] = 'scroll'\\n\",\n \" if (event.deltaY < 0) {\\n\",\n \" event.step = 1;\\n\",\n \" } else {\\n\",\n \" event.step = -1;\\n\",\n \" }\\n\",\n \" mouse_event_fn(event);\\n\",\n \" });\\n\",\n \"\\n\",\n \" canvas_div.append(canvas);\\n\",\n \" canvas_div.append(rubberband);\\n\",\n \"\\n\",\n \" this.rubberband = rubberband;\\n\",\n \" this.rubberband_canvas = rubberband[0];\\n\",\n \" this.rubberband_context = rubberband[0].getContext(\\\"2d\\\");\\n\",\n \" this.rubberband_context.strokeStyle = \\\"#000000\\\";\\n\",\n \"\\n\",\n \" this._resize_canvas = function(width, height) {\\n\",\n \" // Keep the size of the canvas, canvas container, and rubber band\\n\",\n \" // canvas in synch.\\n\",\n \" canvas_div.css('width', width)\\n\",\n \" canvas_div.css('height', height)\\n\",\n \"\\n\",\n \" canvas.attr('width', width * mpl.ratio);\\n\",\n \" canvas.attr('height', height * mpl.ratio);\\n\",\n \" canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\\n\",\n \"\\n\",\n \" rubberband.attr('width', width);\\n\",\n \" rubberband.attr('height', height);\\n\",\n \" }\\n\",\n \"\\n\",\n \" // Set the figure to an initial 600x600px, this will subsequently be updated\\n\",\n \" // upon first draw.\\n\",\n \" this._resize_canvas(600, 600);\\n\",\n \"\\n\",\n \" // Disable right mouse context menu.\\n\",\n \" $(this.rubberband_canvas).bind(\\\"contextmenu\\\",function(e){\\n\",\n \" return false;\\n\",\n \" });\\n\",\n \"\\n\",\n \" function set_focus () {\\n\",\n \" canvas.focus();\\n\",\n \" canvas_div.focus();\\n\",\n \" }\\n\",\n \"\\n\",\n \" window.setTimeout(set_focus, 100);\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._init_toolbar = function() {\\n\",\n \" var fig = this;\\n\",\n \"\\n\",\n \" var nav_element = $('
');\\n\",\n \" nav_element.attr('style', 'width: 100%');\\n\",\n \" this.root.append(nav_element);\\n\",\n \"\\n\",\n \" // Define a callback function for later on.\\n\",\n \" function toolbar_event(event) {\\n\",\n \" return fig.toolbar_button_onclick(event['data']);\\n\",\n \" }\\n\",\n \" function toolbar_mouse_event(event) {\\n\",\n \" return fig.toolbar_button_onmouseover(event['data']);\\n\",\n \" }\\n\",\n \"\\n\",\n \" for(var toolbar_ind in mpl.toolbar_items) {\\n\",\n \" var name = mpl.toolbar_items[toolbar_ind][0];\\n\",\n \" var tooltip = mpl.toolbar_items[toolbar_ind][1];\\n\",\n \" var image = mpl.toolbar_items[toolbar_ind][2];\\n\",\n \" var method_name = mpl.toolbar_items[toolbar_ind][3];\\n\",\n \"\\n\",\n \" if (!name) {\\n\",\n \" // put a spacer in here.\\n\",\n \" continue;\\n\",\n \" }\\n\",\n \" var button = $('');\\n\",\n \" button.click(method_name, toolbar_event);\\n\",\n \" button.mouseover(tooltip, toolbar_mouse_event);\\n\",\n \" nav_element.append(button);\\n\",\n \" }\\n\",\n \"\\n\",\n \" // Add the status bar.\\n\",\n \" var status_bar = $('');\\n\",\n \" nav_element.append(status_bar);\\n\",\n \" this.message = status_bar[0];\\n\",\n \"\\n\",\n \" // Add the close button to the window.\\n\",\n \" var buttongrp = $('
');\\n\",\n \" var button = $('');\\n\",\n \" button.click(function (evt) { fig.handle_close(fig, {}); } );\\n\",\n \" button.mouseover('Stop Interaction', toolbar_mouse_event);\\n\",\n \" buttongrp.append(button);\\n\",\n \" var titlebar = this.root.find($('.ui-dialog-titlebar'));\\n\",\n \" titlebar.prepend(buttongrp);\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._root_extra_style = function(el){\\n\",\n \" var fig = this\\n\",\n \" el.on(\\\"remove\\\", function(){\\n\",\n \"\\tfig.close_ws(fig, {});\\n\",\n \" });\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._canvas_extra_style = function(el){\\n\",\n \" // this is important to make the div 'focusable\\n\",\n \" el.attr('tabindex', 0)\\n\",\n \" // reach out to IPython and tell the keyboard manager to turn it's self\\n\",\n \" // off when our div gets focus\\n\",\n \"\\n\",\n \" // location in version 3\\n\",\n \" if (IPython.notebook.keyboard_manager) {\\n\",\n \" IPython.notebook.keyboard_manager.register_events(el);\\n\",\n \" }\\n\",\n \" else {\\n\",\n \" // location in version 2\\n\",\n \" IPython.keyboard_manager.register_events(el);\\n\",\n \" }\\n\",\n \"\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._key_event_extra = function(event, name) {\\n\",\n \" var manager = IPython.notebook.keyboard_manager;\\n\",\n \" if (!manager)\\n\",\n \" manager = IPython.keyboard_manager;\\n\",\n \"\\n\",\n \" // Check for shift+enter\\n\",\n \" if (event.shiftKey && event.which == 13) {\\n\",\n \" this.canvas_div.blur();\\n\",\n \" event.shiftKey = false;\\n\",\n \" // Send a \\\"J\\\" for go to next cell\\n\",\n \" event.which = 74;\\n\",\n \" event.keyCode = 74;\\n\",\n \" manager.command_mode();\\n\",\n \" manager.handle_keydown(event);\\n\",\n \" }\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype.handle_save = function(fig, msg) {\\n\",\n \" fig.ondownload(fig, null);\\n\",\n \"}\\n\",\n \"\\n\",\n \"\\n\",\n \"mpl.find_output_cell = function(html_output) {\\n\",\n \" // Return the cell and output element which can be found *uniquely* in the notebook.\\n\",\n \" // Note - this is a bit hacky, but it is done because the \\\"notebook_saving.Notebook\\\"\\n\",\n \" // IPython event is triggered only after the cells have been serialised, which for\\n\",\n \" // our purposes (turning an active figure into a static one), is too late.\\n\",\n \" var cells = IPython.notebook.get_cells();\\n\",\n \" var ncells = cells.length;\\n\",\n \" for (var i=0; i= 3 moved mimebundle to data attribute of output\\n\",\n \" data = data.data;\\n\",\n \" }\\n\",\n \" if (data['text/html'] == html_output) {\\n\",\n \" return [cell, data, j];\\n\",\n \" }\\n\",\n \" }\\n\",\n \" }\\n\",\n \" }\\n\",\n \"}\\n\",\n \"\\n\",\n \"// Register the function which deals with the matplotlib target/channel.\\n\",\n \"// The kernel may be null if the page has been refreshed.\\n\",\n \"if (IPython.notebook.kernel != null) {\\n\",\n \" IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\\n\",\n \"}\\n\"\n ],\n \"text/plain\": [\n \"\"\n ]\n },\n \"metadata\": {},\n \"output_type\": \"display_data\"\n },\n {\n \"data\": {\n \"text/html\": [\n \"\"\n ],\n \"text/plain\": [\n \"\"\n ]\n },\n \"metadata\": {},\n \"output_type\": \"display_data\"\n },\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n \"Cluster 0 (size 721): rejected p = 2.07E-22\\n\",\n \"Cluster 1 (size 534): rejected p = 1.37E-36\\n\",\n \"Cluster 2 (size 796): rejected p = 4.13E-05\\n\",\n \"Cluster 3 (size 810): rejected p = 5.45E-20\\n\",\n \"Cluster 4 (size 583): rejected p = 2.49E-134\\n\",\n \"Cluster 5 (size 734): rejected p = 1.24E-03\\n\",\n \"Cluster 6 (size 761): rejected p = 1.19E-32\\n\",\n \"Cluster 7 (size 626): rejected p = 2.95E-15\\n\",\n \"Cluster 8 (size 673): rejected p = 7.67E-60\\n\",\n \"Cluster 9 (size 602): rejected p = 1.04E-140\\n\",\n \"-----------------------------------\\n\",\n \"Number of clusters with statistically differing mean force: 10 (100.00 %)\\n\"\n ]\n }\n ],\n \"source\": [\n \"# Setup for array of histograms.\\n\",\n \"ncols = 3\\n\",\n \"nrows = int(np.ceil(num_clusters / float(ncols)))\\n\",\n \"fig, axs = plt.subplots(nrows=nrows, ncols=ncols, sharex=\\\"col\\\", sharey=\\\"row\\\")\\n\",\n \"fig.set_size_inches(8, 2.5*nrows)\\n\",\n \"\\n\",\n \"count_rejected = 0\\n\",\n \"for i in range(num_clusters):\\n\",\n \" a = extract_component\\n\",\n \" indices = np.array(cluster_indices[i][1])\\n\",\n \" f_all = forces.T[a]\\n\",\n \" f_excl = forces.T[a][~np.isin(range(len(forces.T[a])), indices)]\\n\",\n \" f_clust = forces.T[a][indices]\\n\",\n \" if len(forces.T[a]) != len(f_excl) + len(f_clust):\\n\",\n \" print(\\\"WARNING: Something went wrong.\\\")\\n\",\n \" if len(f_clust) > 1:\\n\",\n \" ttest = stats.ttest_ind(f_excl, f_clust, equal_var=False)\\n\",\n \" ax = fig.axes[i]\\n\",\n \" ax.hist(f_excl, bins='auto', density=1, color=\\\"grey\\\", alpha=0.5)\\n\",\n \" if len(f_clust) <= 1 or ttest.pvalue > pvalue_max:\\n\",\n \" color = \\\"red\\\"\\n\",\n \" print(\\\"Cluster {0:4d} (size {1:5d}): ACCEPTED p = {2:.2E}\\\".format(i, len(f_clust), ttest.pvalue))\\n\",\n \" else:\\n\",\n \" color = \\\"green\\\"\\n\",\n \" print(\\\"Cluster {0:4d} (size {1:5d}): rejected p = {2:.2E}\\\".format(i, len(f_clust), ttest.pvalue))\\n\",\n \" count_rejected += 1\\n\",\n \" ax.hist(f_clust, bins='auto', density=1, color=color, alpha=0.5, label=\\\"{0:d}\\\".format(i))\\n\",\n \" ax.legend(loc=\\\"upper right\\\")\\n\",\n \"print(\\\"-----------------------------------\\\")\\n\",\n \"print(\\\"Number of clusters with statistically differing mean force: {0:d} ({1:.2f} %)\\\".format(count_rejected, count_rejected * 100.0 / num_clusters))\\n\",\n \"fig.savefig(f\\\"cluster_histograms_{extract_element}.pdf\\\")\\n\",\n \"fig.savefig(f\\\"cluster_histograms_{extract_element}.png\\\", dpi=300)\"\n ]\n },\n {\n \"cell_type\": \"markdown\",\n \"metadata\": {},\n \"source\": [\n \"The above calculation will give us a good impression of the atomic environment descriptor quality. Still, one could argue that the result could look different if other cluster search parameters were chosen. Luckily, with k-means we can easily repeat the calculation for many desired number of clusters.\\n\",\n \"\\n\",\n \"**WARNING:** This may take a while...\"\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 16,\n \"metadata\": {},\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n \"Cluster size 3: Number of clusters with statistically differing mean force: 3 (100.00 %)\\n\",\n \"Cluster size 5: Number of clusters with statistically differing mean force: 5 (100.00 %)\\n\",\n \"Cluster size 10: Number of clusters with statistically differing mean force: 10 (100.00 %)\\n\",\n \"Cluster size 20: Number of clusters with statistically differing mean force: 17 (85.00 %)\\n\",\n \"Cluster size 50: Number of clusters with statistically differing mean force: 36 (72.00 %)\\n\",\n \"Cluster size 100: Number of clusters with statistically differing mean force: 65 (65.00 %)\\n\",\n \"Cluster size 150: Number of clusters with statistically differing mean force: 86 (57.33 %)\\n\",\n \"Cluster size 200: Number of clusters with statistically differing mean force: 96 (48.00 %)\\n\",\n \"CPU times: user 17.5 s, sys: 3.84 ms, total: 17.5 s\\n\",\n \"Wall time: 17.5 s\\n\"\n ]\n }\n ],\n \"source\": [\n \"%%time \\n\",\n \"cluster_numbers = [3, 5,10, 20, 50, 100, 150, 200]\\n\",\n \"cluster_results = []\\n\",\n \"for n_clusters in cluster_numbers:\\n\",\n \" clustering = KMeans(n_clusters=n_clusters)\\n\",\n \" clustering.fit(sf)\\n\",\n \" cluster_indices_dict = {}\\n\",\n \" for i,l in enumerate(clustering.labels_):\\n\",\n \" try:\\n\",\n \" cluster_indices_dict[l].extend([i])\\n\",\n \" except KeyError:\\n\",\n \" cluster_indices_dict[l] = [i]\\n\",\n \"\\n\",\n \" cluster_indices = []\\n\",\n \" for i in sorted(cluster_indices_dict.keys()):\\n\",\n \" cluster_indices.append([i, cluster_indices_dict[i]])\\n\",\n \"\\n\",\n \" num_clusters = len(cluster_indices)\\n\",\n \" # HDBScan may not always assign a cluster label (label = -1 in this case).\\n\",\n \" # Remove this list of indices from the beginning of the array.\\n\",\n \" if cluster_indices[0][0] == -1:\\n\",\n \" num_clusters -= 1\\n\",\n \" cluster_indices = cluster_indices[1:]\\n\",\n \"\\n\",\n \" if num_clusters == 0:\\n\",\n \" print(\\\"WARNING: No clusters found!\\\")\\n\",\n \" elif cluster_indices[-1][0] + 1 != num_clusters:\\n\",\n \" print(\\\"WARNING: Some cluster indices were not found!\\\")\\n\",\n \"\\n\",\n \" count_rejected = 0\\n\",\n \" for i in range(num_clusters):\\n\",\n \" a = extract_component\\n\",\n \" indices = np.array(cluster_indices[i][1])\\n\",\n \" f_all = forces.T[a]\\n\",\n \" f_excl = forces.T[a][~np.isin(range(len(forces.T[a])), indices)]\\n\",\n \" f_clust = forces.T[a][indices]\\n\",\n \" if len(forces.T[a]) != len(f_excl) + len(f_clust):\\n\",\n \" print(\\\"WARNING: Something went wrong.\\\")\\n\",\n \" if len(f_clust) > 1:\\n\",\n \" ttest = stats.ttest_ind(f_excl, f_clust, equal_var=False)\\n\",\n \" if len(f_clust) <= 1 or ttest.pvalue > pvalue_max:\\n\",\n \" pass\\n\",\n \" else:\\n\",\n \" count_rejected += 1\\n\",\n \" cluster_results.append(count_rejected * 100.0 / num_clusters)\\n\",\n \" print(\\\"Cluster size {0:5d}: Number of clusters with statistically differing mean force: {1:d} ({2:.2f} %)\\\".format(n_clusters, count_rejected, count_rejected * 100.0 / num_clusters))\"\n ]\n },\n {\n \"cell_type\": \"markdown\",\n \"metadata\": {},\n \"source\": [\n \"Finally, we can plot the results to check if we find a consistent picture across many possible cluster numbers.\\n\",\n \"\\n\",\n \"**Note:** In the limit of cluster number $ = N_\\\\text{atoms}$ the ratio should drop to zero because with a single sample point the null hypothesis should not be rejected.\"\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 17,\n \"metadata\": {},\n \"outputs\": [],\n \"source\": [\n \"f = open(f\\\"cluster_data_{extract_element}.pkl\\\", \\\"wb\\\")\\n\",\n \"pickle.dump(extract_element, f)\\n\",\n \"pickle.dump(cluster_numbers, f)\\n\",\n \"pickle.dump(cluster_results, f)\\n\",\n \"f.close()\"\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 18,\n \"metadata\": {},\n \"outputs\": [\n {\n \"data\": {\n \"application/javascript\": [\n \"/* Put everything inside the global mpl namespace */\\n\",\n \"window.mpl = {};\\n\",\n \"\\n\",\n \"\\n\",\n \"mpl.get_websocket_type = function() {\\n\",\n \" if (typeof(WebSocket) !== 'undefined') {\\n\",\n \" return WebSocket;\\n\",\n \" } else if (typeof(MozWebSocket) !== 'undefined') {\\n\",\n \" return MozWebSocket;\\n\",\n \" } else {\\n\",\n \" alert('Your browser does not have WebSocket support. ' +\\n\",\n \" 'Please try Chrome, Safari or Firefox ≥ 6. ' +\\n\",\n \" 'Firefox 4 and 5 are also supported but you ' +\\n\",\n \" 'have to enable WebSockets in about:config.');\\n\",\n \" };\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\\n\",\n \" this.id = figure_id;\\n\",\n \"\\n\",\n \" this.ws = websocket;\\n\",\n \"\\n\",\n \" this.supports_binary = (this.ws.binaryType != undefined);\\n\",\n \"\\n\",\n \" if (!this.supports_binary) {\\n\",\n \" var warnings = document.getElementById(\\\"mpl-warnings\\\");\\n\",\n \" if (warnings) {\\n\",\n \" warnings.style.display = 'block';\\n\",\n \" warnings.textContent = (\\n\",\n \" \\\"This browser does not support binary websocket messages. \\\" +\\n\",\n \" \\\"Performance may be slow.\\\");\\n\",\n \" }\\n\",\n \" }\\n\",\n \"\\n\",\n \" this.imageObj = new Image();\\n\",\n \"\\n\",\n \" this.context = undefined;\\n\",\n \" this.message = undefined;\\n\",\n \" this.canvas = undefined;\\n\",\n \" this.rubberband_canvas = undefined;\\n\",\n \" this.rubberband_context = undefined;\\n\",\n \" this.format_dropdown = undefined;\\n\",\n \"\\n\",\n \" this.image_mode = 'full';\\n\",\n \"\\n\",\n \" this.root = $('
');\\n\",\n \" this._root_extra_style(this.root)\\n\",\n \" this.root.attr('style', 'display: inline-block');\\n\",\n \"\\n\",\n \" $(parent_element).append(this.root);\\n\",\n \"\\n\",\n \" this._init_header(this);\\n\",\n \" this._init_canvas(this);\\n\",\n \" this._init_toolbar(this);\\n\",\n \"\\n\",\n \" var fig = this;\\n\",\n \"\\n\",\n \" this.waiting = false;\\n\",\n \"\\n\",\n \" this.ws.onopen = function () {\\n\",\n \" fig.send_message(\\\"supports_binary\\\", {value: fig.supports_binary});\\n\",\n \" fig.send_message(\\\"send_image_mode\\\", {});\\n\",\n \" if (mpl.ratio != 1) {\\n\",\n \" fig.send_message(\\\"set_dpi_ratio\\\", {'dpi_ratio': mpl.ratio});\\n\",\n \" }\\n\",\n \" fig.send_message(\\\"refresh\\\", {});\\n\",\n \" }\\n\",\n \"\\n\",\n \" this.imageObj.onload = function() {\\n\",\n \" if (fig.image_mode == 'full') {\\n\",\n \" // Full images could contain transparency (where diff images\\n\",\n \" // almost always do), so we need to clear the canvas so that\\n\",\n \" // there is no ghosting.\\n\",\n \" fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\\n\",\n \" }\\n\",\n \" fig.context.drawImage(fig.imageObj, 0, 0);\\n\",\n \" };\\n\",\n \"\\n\",\n \" this.imageObj.onunload = function() {\\n\",\n \" fig.ws.close();\\n\",\n \" }\\n\",\n \"\\n\",\n \" this.ws.onmessage = this._make_on_message_function(this);\\n\",\n \"\\n\",\n \" this.ondownload = ondownload;\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._init_header = function() {\\n\",\n \" var titlebar = $(\\n\",\n \" '
');\\n\",\n \" var titletext = $(\\n\",\n \" '
');\\n\",\n \" titlebar.append(titletext)\\n\",\n \" this.root.append(titlebar);\\n\",\n \" this.header = titletext[0];\\n\",\n \"}\\n\",\n \"\\n\",\n \"\\n\",\n \"\\n\",\n \"mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\\n\",\n \"\\n\",\n \"}\\n\",\n \"\\n\",\n \"\\n\",\n \"mpl.figure.prototype._root_extra_style = function(canvas_div) {\\n\",\n \"\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._init_canvas = function() {\\n\",\n \" var fig = this;\\n\",\n \"\\n\",\n \" var canvas_div = $('
');\\n\",\n \"\\n\",\n \" canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\\n\",\n \"\\n\",\n \" function canvas_keyboard_event(event) {\\n\",\n \" return fig.key_event(event, event['data']);\\n\",\n \" }\\n\",\n \"\\n\",\n \" canvas_div.keydown('key_press', canvas_keyboard_event);\\n\",\n \" canvas_div.keyup('key_release', canvas_keyboard_event);\\n\",\n \" this.canvas_div = canvas_div\\n\",\n \" this._canvas_extra_style(canvas_div)\\n\",\n \" this.root.append(canvas_div);\\n\",\n \"\\n\",\n \" var canvas = $('');\\n\",\n \" canvas.addClass('mpl-canvas');\\n\",\n \" canvas.attr('style', \\\"left: 0; top: 0; z-index: 0; outline: 0\\\")\\n\",\n \"\\n\",\n \" this.canvas = canvas[0];\\n\",\n \" this.context = canvas[0].getContext(\\\"2d\\\");\\n\",\n \"\\n\",\n \" var backingStore = this.context.backingStorePixelRatio ||\\n\",\n \"\\tthis.context.webkitBackingStorePixelRatio ||\\n\",\n \"\\tthis.context.mozBackingStorePixelRatio ||\\n\",\n \"\\tthis.context.msBackingStorePixelRatio ||\\n\",\n \"\\tthis.context.oBackingStorePixelRatio ||\\n\",\n \"\\tthis.context.backingStorePixelRatio || 1;\\n\",\n \"\\n\",\n \" mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\\n\",\n \"\\n\",\n \" var rubberband = $('');\\n\",\n \" rubberband.attr('style', \\\"position: absolute; left: 0; top: 0; z-index: 1;\\\")\\n\",\n \"\\n\",\n \" var pass_mouse_events = true;\\n\",\n \"\\n\",\n \" canvas_div.resizable({\\n\",\n \" start: function(event, ui) {\\n\",\n \" pass_mouse_events = false;\\n\",\n \" },\\n\",\n \" resize: function(event, ui) {\\n\",\n \" fig.request_resize(ui.size.width, ui.size.height);\\n\",\n \" },\\n\",\n \" stop: function(event, ui) {\\n\",\n \" pass_mouse_events = true;\\n\",\n \" fig.request_resize(ui.size.width, ui.size.height);\\n\",\n \" },\\n\",\n \" });\\n\",\n \"\\n\",\n \" function mouse_event_fn(event) {\\n\",\n \" if (pass_mouse_events)\\n\",\n \" return fig.mouse_event(event, event['data']);\\n\",\n \" }\\n\",\n \"\\n\",\n \" rubberband.mousedown('button_press', mouse_event_fn);\\n\",\n \" rubberband.mouseup('button_release', mouse_event_fn);\\n\",\n \" // Throttle sequential mouse events to 1 every 20ms.\\n\",\n \" rubberband.mousemove('motion_notify', mouse_event_fn);\\n\",\n \"\\n\",\n \" rubberband.mouseenter('figure_enter', mouse_event_fn);\\n\",\n \" rubberband.mouseleave('figure_leave', mouse_event_fn);\\n\",\n \"\\n\",\n \" canvas_div.on(\\\"wheel\\\", function (event) {\\n\",\n \" event = event.originalEvent;\\n\",\n \" event['data'] = 'scroll'\\n\",\n \" if (event.deltaY < 0) {\\n\",\n \" event.step = 1;\\n\",\n \" } else {\\n\",\n \" event.step = -1;\\n\",\n \" }\\n\",\n \" mouse_event_fn(event);\\n\",\n \" });\\n\",\n \"\\n\",\n \" canvas_div.append(canvas);\\n\",\n \" canvas_div.append(rubberband);\\n\",\n \"\\n\",\n \" this.rubberband = rubberband;\\n\",\n \" this.rubberband_canvas = rubberband[0];\\n\",\n \" this.rubberband_context = rubberband[0].getContext(\\\"2d\\\");\\n\",\n \" this.rubberband_context.strokeStyle = \\\"#000000\\\";\\n\",\n \"\\n\",\n \" this._resize_canvas = function(width, height) {\\n\",\n \" // Keep the size of the canvas, canvas container, and rubber band\\n\",\n \" // canvas in synch.\\n\",\n \" canvas_div.css('width', width)\\n\",\n \" canvas_div.css('height', height)\\n\",\n \"\\n\",\n \" canvas.attr('width', width * mpl.ratio);\\n\",\n \" canvas.attr('height', height * mpl.ratio);\\n\",\n \" canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\\n\",\n \"\\n\",\n \" rubberband.attr('width', width);\\n\",\n \" rubberband.attr('height', height);\\n\",\n \" }\\n\",\n \"\\n\",\n \" // Set the figure to an initial 600x600px, this will subsequently be updated\\n\",\n \" // upon first draw.\\n\",\n \" this._resize_canvas(600, 600);\\n\",\n \"\\n\",\n \" // Disable right mouse context menu.\\n\",\n \" $(this.rubberband_canvas).bind(\\\"contextmenu\\\",function(e){\\n\",\n \" return false;\\n\",\n \" });\\n\",\n \"\\n\",\n \" function set_focus () {\\n\",\n \" canvas.focus();\\n\",\n \" canvas_div.focus();\\n\",\n \" }\\n\",\n \"\\n\",\n \" window.setTimeout(set_focus, 100);\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._init_toolbar = function() {\\n\",\n \" var fig = this;\\n\",\n \"\\n\",\n \" var nav_element = $('
');\\n\",\n \" nav_element.attr('style', 'width: 100%');\\n\",\n \" this.root.append(nav_element);\\n\",\n \"\\n\",\n \" // Define a callback function for later on.\\n\",\n \" function toolbar_event(event) {\\n\",\n \" return fig.toolbar_button_onclick(event['data']);\\n\",\n \" }\\n\",\n \" function toolbar_mouse_event(event) {\\n\",\n \" return fig.toolbar_button_onmouseover(event['data']);\\n\",\n \" }\\n\",\n \"\\n\",\n \" for(var toolbar_ind in mpl.toolbar_items) {\\n\",\n \" var name = mpl.toolbar_items[toolbar_ind][0];\\n\",\n \" var tooltip = mpl.toolbar_items[toolbar_ind][1];\\n\",\n \" var image = mpl.toolbar_items[toolbar_ind][2];\\n\",\n \" var method_name = mpl.toolbar_items[toolbar_ind][3];\\n\",\n \"\\n\",\n \" if (!name) {\\n\",\n \" // put a spacer in here.\\n\",\n \" continue;\\n\",\n \" }\\n\",\n \" var button = $('');\\n\",\n \" button.click(method_name, toolbar_event);\\n\",\n \" button.mouseover(tooltip, toolbar_mouse_event);\\n\",\n \" nav_element.append(button);\\n\",\n \" }\\n\",\n \"\\n\",\n \" // Add the status bar.\\n\",\n \" var status_bar = $('');\\n\",\n \" nav_element.append(status_bar);\\n\",\n \" this.message = status_bar[0];\\n\",\n \"\\n\",\n \" // Add the close button to the window.\\n\",\n \" var buttongrp = $('
');\\n\",\n \" var button = $('');\\n\",\n \" button.click(function (evt) { fig.handle_close(fig, {}); } );\\n\",\n \" button.mouseover('Stop Interaction', toolbar_mouse_event);\\n\",\n \" buttongrp.append(button);\\n\",\n \" var titlebar = this.root.find($('.ui-dialog-titlebar'));\\n\",\n \" titlebar.prepend(buttongrp);\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._root_extra_style = function(el){\\n\",\n \" var fig = this\\n\",\n \" el.on(\\\"remove\\\", function(){\\n\",\n \"\\tfig.close_ws(fig, {});\\n\",\n \" });\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._canvas_extra_style = function(el){\\n\",\n \" // this is important to make the div 'focusable\\n\",\n \" el.attr('tabindex', 0)\\n\",\n \" // reach out to IPython and tell the keyboard manager to turn it's self\\n\",\n \" // off when our div gets focus\\n\",\n \"\\n\",\n \" // location in version 3\\n\",\n \" if (IPython.notebook.keyboard_manager) {\\n\",\n \" IPython.notebook.keyboard_manager.register_events(el);\\n\",\n \" }\\n\",\n \" else {\\n\",\n \" // location in version 2\\n\",\n \" IPython.keyboard_manager.register_events(el);\\n\",\n \" }\\n\",\n \"\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._key_event_extra = function(event, name) {\\n\",\n \" var manager = IPython.notebook.keyboard_manager;\\n\",\n \" if (!manager)\\n\",\n \" manager = IPython.keyboard_manager;\\n\",\n \"\\n\",\n \" // Check for shift+enter\\n\",\n \" if (event.shiftKey && event.which == 13) {\\n\",\n \" this.canvas_div.blur();\\n\",\n \" event.shiftKey = false;\\n\",\n \" // Send a \\\"J\\\" for go to next cell\\n\",\n \" event.which = 74;\\n\",\n \" event.keyCode = 74;\\n\",\n \" manager.command_mode();\\n\",\n \" manager.handle_keydown(event);\\n\",\n \" }\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype.handle_save = function(fig, msg) {\\n\",\n \" fig.ondownload(fig, null);\\n\",\n \"}\\n\",\n \"\\n\",\n \"\\n\",\n \"mpl.find_output_cell = function(html_output) {\\n\",\n \" // Return the cell and output element which can be found *uniquely* in the notebook.\\n\",\n \" // Note - this is a bit hacky, but it is done because the \\\"notebook_saving.Notebook\\\"\\n\",\n \" // IPython event is triggered only after the cells have been serialised, which for\\n\",\n \" // our purposes (turning an active figure into a static one), is too late.\\n\",\n \" var cells = IPython.notebook.get_cells();\\n\",\n \" var ncells = cells.length;\\n\",\n \" for (var i=0; i= 3 moved mimebundle to data attribute of output\\n\",\n \" data = data.data;\\n\",\n \" }\\n\",\n \" if (data['text/html'] == html_output) {\\n\",\n \" return [cell, data, j];\\n\",\n \" }\\n\",\n \" }\\n\",\n \" }\\n\",\n \" }\\n\",\n \"}\\n\",\n \"\\n\",\n \"// Register the function which deals with the matplotlib target/channel.\\n\",\n \"// The kernel may be null if the page has been refreshed.\\n\",\n \"if (IPython.notebook.kernel != null) {\\n\",\n \" IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\\n\",\n \"}\\n\"\n ],\n \"text/plain\": [\n \"\"\n ]\n },\n \"metadata\": {},\n \"output_type\": \"display_data\"\n },\n {\n \"data\": {\n \"text/html\": [\n \"\"\n ],\n \"text/plain\": [\n \"\"\n ]\n },\n \"metadata\": {},\n \"output_type\": \"display_data\"\n },\n {\n \"data\": {\n \"application/javascript\": [\n \"/* Put everything inside the global mpl namespace */\\n\",\n \"window.mpl = {};\\n\",\n \"\\n\",\n \"\\n\",\n \"mpl.get_websocket_type = function() {\\n\",\n \" if (typeof(WebSocket) !== 'undefined') {\\n\",\n \" return WebSocket;\\n\",\n \" } else if (typeof(MozWebSocket) !== 'undefined') {\\n\",\n \" return MozWebSocket;\\n\",\n \" } else {\\n\",\n \" alert('Your browser does not have WebSocket support.' +\\n\",\n \" 'Please try Chrome, Safari or Firefox ≥ 6. ' +\\n\",\n \" 'Firefox 4 and 5 are also supported but you ' +\\n\",\n \" 'have to enable WebSockets in about:config.');\\n\",\n \" };\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\\n\",\n \" this.id = figure_id;\\n\",\n \"\\n\",\n \" this.ws = websocket;\\n\",\n \"\\n\",\n \" this.supports_binary = (this.ws.binaryType != undefined);\\n\",\n \"\\n\",\n \" if (!this.supports_binary) {\\n\",\n \" var warnings = document.getElementById(\\\"mpl-warnings\\\");\\n\",\n \" if (warnings) {\\n\",\n \" warnings.style.display = 'block';\\n\",\n \" warnings.textContent = (\\n\",\n \" \\\"This browser does not support binary websocket messages. \\\" +\\n\",\n \" \\\"Performance may be slow.\\\");\\n\",\n \" }\\n\",\n \" }\\n\",\n \"\\n\",\n \" this.imageObj = new Image();\\n\",\n \"\\n\",\n \" this.context = undefined;\\n\",\n \" this.message = undefined;\\n\",\n \" this.canvas = undefined;\\n\",\n \" this.rubberband_canvas = undefined;\\n\",\n \" this.rubberband_context = undefined;\\n\",\n \" this.format_dropdown = undefined;\\n\",\n \"\\n\",\n \" this.image_mode = 'full';\\n\",\n \"\\n\",\n \" this.root = $('
');\\n\",\n \" this._root_extra_style(this.root)\\n\",\n \" this.root.attr('style', 'display: inline-block');\\n\",\n \"\\n\",\n \" $(parent_element).append(this.root);\\n\",\n \"\\n\",\n \" this._init_header(this);\\n\",\n \" this._init_canvas(this);\\n\",\n \" this._init_toolbar(this);\\n\",\n \"\\n\",\n \" var fig = this;\\n\",\n \"\\n\",\n \" this.waiting = false;\\n\",\n \"\\n\",\n \" this.ws.onopen = function () {\\n\",\n \" fig.send_message(\\\"supports_binary\\\", {value: fig.supports_binary});\\n\",\n \" fig.send_message(\\\"send_image_mode\\\", {});\\n\",\n \" if (mpl.ratio != 1) {\\n\",\n \" fig.send_message(\\\"set_dpi_ratio\\\", {'dpi_ratio': mpl.ratio});\\n\",\n \" }\\n\",\n \" fig.send_message(\\\"refresh\\\", {});\\n\",\n \" }\\n\",\n \"\\n\",\n \" this.imageObj.onload = function() {\\n\",\n \" if (fig.image_mode == 'full') {\\n\",\n \" // Full images could contain transparency (where diff images\\n\",\n \" // almost always do), so we need to clear the canvas so that\\n\",\n \" // there is no ghosting.\\n\",\n \" fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\\n\",\n \" }\\n\",\n \" fig.context.drawImage(fig.imageObj, 0, 0);\\n\",\n \" };\\n\",\n \"\\n\",\n \" this.imageObj.onunload = function() {\\n\",\n \" fig.ws.close();\\n\",\n \" }\\n\",\n \"\\n\",\n \" this.ws.onmessage = this._make_on_message_function(this);\\n\",\n \"\\n\",\n \" this.ondownload = ondownload;\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._init_header = function() {\\n\",\n \" var titlebar = $(\\n\",\n \" '
');\\n\",\n \" var titletext = $(\\n\",\n \" '
');\\n\",\n \" titlebar.append(titletext)\\n\",\n \" this.root.append(titlebar);\\n\",\n \" this.header = titletext[0];\\n\",\n \"}\\n\",\n \"\\n\",\n \"\\n\",\n \"\\n\",\n \"mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\\n\",\n \"\\n\",\n \"}\\n\",\n \"\\n\",\n \"\\n\",\n \"mpl.figure.prototype._root_extra_style = function(canvas_div) {\\n\",\n \"\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._init_canvas = function() {\\n\",\n \" var fig = this;\\n\",\n \"\\n\",\n \" var canvas_div = $('
');\\n\",\n \"\\n\",\n \" canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\\n\",\n \"\\n\",\n \" function canvas_keyboard_event(event) {\\n\",\n \" return fig.key_event(event, event['data']);\\n\",\n \" }\\n\",\n \"\\n\",\n \" canvas_div.keydown('key_press', canvas_keyboard_event);\\n\",\n \" canvas_div.keyup('key_release', canvas_keyboard_event);\\n\",\n \" this.canvas_div = canvas_div\\n\",\n \" this._canvas_extra_style(canvas_div)\\n\",\n \" this.root.append(canvas_div);\\n\",\n \"\\n\",\n \" var canvas = $('');\\n\",\n \" canvas.addClass('mpl-canvas');\\n\",\n \" canvas.attr('style', \\\"left: 0; top: 0; z-index: 0; outline: 0\\\")\\n\",\n \"\\n\",\n \" this.canvas = canvas[0];\\n\",\n \" this.context = canvas[0].getContext(\\\"2d\\\");\\n\",\n \"\\n\",\n \" var backingStore = this.context.backingStorePixelRatio ||\\n\",\n \"\\tthis.context.webkitBackingStorePixelRatio ||\\n\",\n \"\\tthis.context.mozBackingStorePixelRatio ||\\n\",\n \"\\tthis.context.msBackingStorePixelRatio ||\\n\",\n \"\\tthis.context.oBackingStorePixelRatio ||\\n\",\n \"\\tthis.context.backingStorePixelRatio || 1;\\n\",\n \"\\n\",\n \" mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\\n\",\n \"\\n\",\n \" var rubberband = $('');\\n\",\n \" rubberband.attr('style', \\\"position: absolute; left: 0; top: 0; z-index: 1;\\\")\\n\",\n \"\\n\",\n \" var pass_mouse_events = true;\\n\",\n \"\\n\",\n \" canvas_div.resizable({\\n\",\n \" start: function(event, ui) {\\n\",\n \" pass_mouse_events = false;\\n\",\n \" },\\n\",\n \" resize: function(event, ui) {\\n\",\n \" fig.request_resize(ui.size.width, ui.size.height);\\n\",\n \" },\\n\",\n \" stop: function(event, ui) {\\n\",\n \" pass_mouse_events = true;\\n\",\n \" fig.request_resize(ui.size.width, ui.size.height);\\n\",\n \" },\\n\",\n \" });\\n\",\n \"\\n\",\n \" function mouse_event_fn(event) {\\n\",\n \" if (pass_mouse_events)\\n\",\n \" return fig.mouse_event(event, event['data']);\\n\",\n \" }\\n\",\n \"\\n\",\n \" rubberband.mousedown('button_press', mouse_event_fn);\\n\",\n \" rubberband.mouseup('button_release', mouse_event_fn);\\n\",\n \" // Throttle sequential mouse events to 1 every 20ms.\\n\",\n \" rubberband.mousemove('motion_notify', mouse_event_fn);\\n\",\n \"\\n\",\n \" rubberband.mouseenter('figure_enter', mouse_event_fn);\\n\",\n \" rubberband.mouseleave('figure_leave', mouse_event_fn);\\n\",\n \"\\n\",\n \" canvas_div.on(\\\"wheel\\\", function (event) {\\n\",\n \" event = event.originalEvent;\\n\",\n \" event['data'] = 'scroll'\\n\",\n \" if (event.deltaY < 0) {\\n\",\n \" event.step = 1;\\n\",\n \" } else {\\n\",\n \" event.step = -1;\\n\",\n \" }\\n\",\n \" mouse_event_fn(event);\\n\",\n \" });\\n\",\n \"\\n\",\n \" canvas_div.append(canvas);\\n\",\n \" canvas_div.append(rubberband);\\n\",\n \"\\n\",\n \" this.rubberband = rubberband;\\n\",\n \" this.rubberband_canvas = rubberband[0];\\n\",\n \" this.rubberband_context = rubberband[0].getContext(\\\"2d\\\");\\n\",\n \" this.rubberband_context.strokeStyle = \\\"#000000\\\";\\n\",\n \"\\n\",\n \" this._resize_canvas = function(width, height) {\\n\",\n \" // Keep the size of the canvas, canvas container, and rubber band\\n\",\n \" // canvas in synch.\\n\",\n \" canvas_div.css('width', width)\\n\",\n \" canvas_div.css('height', height)\\n\",\n \"\\n\",\n \" canvas.attr('width', width * mpl.ratio);\\n\",\n \" canvas.attr('height', height * mpl.ratio);\\n\",\n \" canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\\n\",\n \"\\n\",\n \" rubberband.attr('width', width);\\n\",\n \" rubberband.attr('height', height);\\n\",\n \" }\\n\",\n \"\\n\",\n \" // Set the figure to an initial 600x600px, this will subsequently be updated\\n\",\n \" // upon first draw.\\n\",\n \" this._resize_canvas(600, 600);\\n\",\n \"\\n\",\n \" // Disable right mouse context menu.\\n\",\n \" $(this.rubberband_canvas).bind(\\\"contextmenu\\\",function(e){\\n\",\n \" return false;\\n\",\n \" });\\n\",\n \"\\n\",\n \" function set_focus () {\\n\",\n \" canvas.focus();\\n\",\n \" canvas_div.focus();\\n\",\n \" }\\n\",\n \"\\n\",\n \" window.setTimeout(set_focus, 100);\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._init_toolbar = function() {\\n\",\n \" var fig = this;\\n\",\n \"\\n\",\n \" var nav_element = $('
')\\n\",\n \" nav_element.attr('style', 'width: 100%');\\n\",\n \" this.root.append(nav_element);\\n\",\n \"\\n\",\n \" // Define a callback function for later on.\\n\",\n \" function toolbar_event(event) {\\n\",\n \" return fig.toolbar_button_onclick(event['data']);\\n\",\n \" }\\n\",\n \" function toolbar_mouse_event(event) {\\n\",\n \" return fig.toolbar_button_onmouseover(event['data']);\\n\",\n \" }\\n\",\n \"\\n\",\n \" for(var toolbar_ind in mpl.toolbar_items) {\\n\",\n \" var name = mpl.toolbar_items[toolbar_ind][0];\\n\",\n \" var tooltip = mpl.toolbar_items[toolbar_ind][1];\\n\",\n \" var image = mpl.toolbar_items[toolbar_ind][2];\\n\",\n \" var method_name = mpl.toolbar_items[toolbar_ind][3];\\n\",\n \"\\n\",\n \" if (!name) {\\n\",\n \" // put a spacer in here.\\n\",\n \" continue;\\n\",\n \" }\\n\",\n \" var button = $('');\\n\",\n \" button.click(method_name, toolbar_event);\\n\",\n \" button.mouseover(tooltip, toolbar_mouse_event);\\n\",\n \" nav_element.append(button);\\n\",\n \" }\\n\",\n \"\\n\",\n \" // Add the status bar.\\n\",\n \" var status_bar = $('');\\n\",\n \" nav_element.append(status_bar);\\n\",\n \" this.message = status_bar[0];\\n\",\n \"\\n\",\n \" // Add the close button to the window.\\n\",\n \" var buttongrp = $('
');\\n\",\n \" var button = $('');\\n\",\n \" button.click(function (evt) { fig.handle_close(fig, {}); } );\\n\",\n \" button.mouseover('Stop Interaction', toolbar_mouse_event);\\n\",\n \" buttongrp.append(button);\\n\",\n \" var titlebar = this.root.find($('.ui-dialog-titlebar'));\\n\",\n \" titlebar.prepend(buttongrp);\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._root_extra_style = function(el){\\n\",\n \" var fig = this\\n\",\n \" el.on(\\\"remove\\\", function(){\\n\",\n \"\\tfig.close_ws(fig, {});\\n\",\n \" });\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._canvas_extra_style = function(el){\\n\",\n \" // this is important to make the div 'focusable\\n\",\n \" el.attr('tabindex', 0)\\n\",\n \" // reach out to IPython and tell the keyboard manager to turn it's self\\n\",\n \" // off when our div gets focus\\n\",\n \"\\n\",\n \" // location in version 3\\n\",\n \" if (IPython.notebook.keyboard_manager) {\\n\",\n \" IPython.notebook.keyboard_manager.register_events(el);\\n\",\n \" }\\n\",\n \" else {\\n\",\n \" // location in version 2\\n\",\n \" IPython.keyboard_manager.register_events(el);\\n\",\n \" }\\n\",\n \"\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype._key_event_extra = function(event, name) {\\n\",\n \" var manager = IPython.notebook.keyboard_manager;\\n\",\n \" if (!manager)\\n\",\n \" manager = IPython.keyboard_manager;\\n\",\n \"\\n\",\n \" // Check for shift+enter\\n\",\n \" if (event.shiftKey && event.which == 13) {\\n\",\n \" this.canvas_div.blur();\\n\",\n \" event.shiftKey = false;\\n\",\n \" // Send a \\\"J\\\" for go to next cell\\n\",\n \" event.which = 74;\\n\",\n \" event.keyCode = 74;\\n\",\n \" manager.command_mode();\\n\",\n \" manager.handle_keydown(event);\\n\",\n \" }\\n\",\n \"}\\n\",\n \"\\n\",\n \"mpl.figure.prototype.handle_save = function(fig, msg) {\\n\",\n \" fig.ondownload(fig, null);\\n\",\n \"}\\n\",\n \"\\n\",\n \"\\n\",\n \"mpl.find_output_cell = function(html_output) {\\n\",\n \" // Return the cell and output element which can be found *uniquely* in the notebook.\\n\",\n \" // Note - this is a bit hacky, but it is done because the \\\"notebook_saving.Notebook\\\"\\n\",\n \" // IPython event is triggered only after the cells have been serialised, which for\\n\",\n \" // our purposes (turning an active figure into a static one), is too late.\\n\",\n \" var cells = IPython.notebook.get_cells();\\n\",\n \" var ncells = cells.length;\\n\",\n \" for (var i=0; i= 3 moved mimebundle to data attribute of output\\n\",\n \" data = data.data;\\n\",\n \" }\\n\",\n \" if (data['text/html'] == html_output) {\\n\",\n \" return [cell, data, j];\\n\",\n \" }\\n\",\n \" }\\n\",\n \" }\\n\",\n \" }\\n\",\n \"}\\n\",\n \"\\n\",\n \"// Register the function which deals with the matplotlib target/channel.\\n\",\n \"// The kernel may be null if the page has been refreshed.\\n\",\n \"if (IPython.notebook.kernel != null) {\\n\",\n \" IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\\n\",\n \"}\\n\"\n ],\n \"text/plain\": [\n \"\"\n ]\n },\n \"metadata\": {},\n \"output_type\": \"display_data\"\n },\n {\n \"data\": {\n \"text/html\": [\n \"\"\n ],\n \"text/plain\": [\n \"\"\n ]\n },\n \"metadata\": {},\n \"output_type\": \"display_data\"\n }\n ],\n \"source\": [\n \"for c in element_combinations:\\n\",\n \" fig, ax = plt.subplots() \\n\",\n \" rdf_file_name = \\\"rdf_{0:s}_{1:s}.out\\\".format(*c)\\n\",\n \" rdf_data = np.loadtxt(rdf_file_name).T\\n\",\n \" #ax.semilogy()\\n\",\n \" #ax.set_ylim(1.E-4, 1.E0)\\n\",\n \" ax.plot(0.rdf_data[0], rdf_data[1], 'k-')\\n\",\n \" ec = c[0]\\n\",\n \" e1 = c[1] \\n\",\n \" for sf in symmetry_functions:\\n\",\n \" if sf.parameters[\\\"type\\\"] == \\\"2\\\" and sf.parameters[\\\"ec\\\"] == ec and sf.parameters[\\\"e1\\\"] == e1:\\n\",\n \" ax.plot(sf.radial[0], 10*sf.radial[1], '-', label=sf.parameters[\\\"index\\\"])\\n\",\n \" ax.legend()\\n\",\n \" ax.set_title(c)\"\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": null,\n \"metadata\": {},\n \"outputs\": [],\n \"source\": []\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": null,\n \"metadata\": {},\n \"outputs\": [],\n \"source\": []\n }\n ],\n \"metadata\": {\n \"anaconda-cloud\": {},\n \"kernelspec\": {\n \"display_name\": \"Python 2\",\n \"language\": \"python\",\n \"name\": \"python2\"\n },\n \"language_info\": {\n \"codemirror_mode\": {\n \"name\": \"ipython\",\n \"version\": 2\n },\n \"file_extension\": \".py\",\n \"mimetype\": \"text/x-python\",\n \"name\": \"python\",\n \"nbconvert_exporter\": \"python\",\n \"pygments_lexer\": \"ipython2\",\n \"version\": \"2.7.14\"\n }\n },\n \"nbformat\": 4,\n \"nbformat_minor\": 2\n}\n" } ]