From df433f8c31bd5bdc503ba4afdd3ac9d99d4561cd Mon Sep 17 00:00:00 2001 From: Okke van Eck <39912605+OkkeVanEck@users.noreply.github.com> Date: Mon, 3 Oct 2022 16:44:39 +0200 Subject: [PATCH] Develop (#34) * Rework readme (#6) * Renamed actions and added badges to readme * Switched slash for dash * Fix import structure (#10) * Fixed import structure * Removed pull_request target as push also seems to trigger on pull request? * Fix visualization helpers (#13) * Fixed bugs * Added pull_request again as trigger for workflow * Update build_deploy.yml * Fix compressing core and installed pre-commit (#15) * Pre-commit test * Added local hook for zipping core * Added .zip and .tar.gz autozips into core_archives folder * Zip test * tar.gz test * Compressing works, only really ugly workaround for moving files * Refered to the archives in the README * Fix datasets (#17) * Release v0.2a1 (#14) * Rework readme (#6) * Renamed actions and added badges to readme * Switched slash for dash * Fix import structure (#10) * Fixed import structure * Removed pull_request target as push also seems to trigger on pull request? * Fix visualization helpers (#13) * Fixed bugs * Added pull_request again as trigger for workflow * Deleted old log file and changed setup version * Restructured dataset files and added package_data to setup.py, also changed max-line-length for black to 79 * New setup for loading datasets * Added dataset inclusion * Added archiving for datasets * Test for matrix include (#18) * Test for matrix include * Added runOns variable * Changed to a custom action * Added inputFile * Copied literal line * Changed strategy order * Check only ubuntu * Extended matrix with all OS and extra CIBW_BUILD ENV flag * Added default of only python 3.6 builds for 64-bit if push is not to master * Added enter to README * Release v0.2a2 (#20) * Release v0.2a1 (#14) * Rework readme (#6) * Renamed actions and added badges to readme * Switched slash for dash * Fix import structure (#10) * Fixed import structure * Removed pull_request target as push also seems to trigger on pull request? * Fix visualization helpers (#13) * Fixed bugs * Added pull_request again as trigger for workflow * Deleted old log file and changed setup version * Changed master trigger to release trigger * Moved wildcard * Moved wildcard of JMESPath * Added dot * Trying starts_with * Switched arguments * Excluded python 2.7 pypy * New jmespath filter test * Changed version number * Add PyTest to repo and CI (#21) * Added first pytest script for protein class and a script for performing local tests. * Added pytest in CI * Forgot -r for file * Version of pytest with pytest at end of pipeline * New pytest CI where pip installs local package * Fixed tabs and added caching of python/pip environment * Removed dot and added removal of build dirs to manage clean command * Added cache ignores for env setup and ids for the caches * Fixed cache IDs * Renamed cache because GitHub does not allow for clearing caches... * Moved python setup to be before cache loading * Run that will install the dependencies * Uncommented the cache-hit detection for installing dependencies * Updated pre-commit version in hope that runner will create new cache * Added more tests and added flake8 incompatability * Other flake8 config try * Reset to .flake8 file * Downgrade of pre-commit to force dep. installation in CI * Different pre-commit version * Added depth_first tests * Added depth_first_bnb tests * Push to try and install all dependencies correctly * Added back cache check for installing dependencies. New way of calling flake8, added class dependencies on tests * Removed ls * Core change test * Core change test - new correctly * Core archiving works * Fixed pytest ordering and upgraded pandas version to trigger new cache * Upgraded pandas * Changed pandas version to 1.1.0 * Removed caching of CI and moved code to new PR * Add CI caching for python environments (#23) * Added first pytest script for protein class and a script for performing local tests. * Added pytest in CI * Forgot -r for file * Version of pytest with pytest at end of pipeline * New pytest CI where pip installs local package * Fixed tabs and added caching of python/pip environment * Removed dot and added removal of build dirs to manage clean command * Added cache ignores for env setup and ids for the caches * Fixed cache IDs * Renamed cache because GitHub does not allow for clearing caches... * Moved python setup to be before cache loading * Run that will install the dependencies * Uncommented the cache-hit detection for installing dependencies * Updated pre-commit version in hope that runner will create new cache * Added more tests and added flake8 incompatability * Other flake8 config try * Reset to .flake8 file * Downgrade of pre-commit to force dep. installation in CI * Different pre-commit version * Added depth_first tests * Added depth_first_bnb tests * Push to try and install all dependencies correctly * Added back cache check for installing dependencies. New way of calling flake8, added class dependencies on tests * Removed ls * Core change test * Core change test - new correctly * Core archiving works * Fixed pytest ordering and upgraded pandas version to trigger new cache * Upgraded pandas * Changed pandas version to 1.1.0 * Dependency check * new flake8 installation * Flake8 action * Added pip update flag * Cleaned up the flake8 action usage * Trying to install new deps * Removed caching, only using dependencies during pytest * Add documentation to project (#24) * Ran the sphinx quickstart, ignored mypy on docs * First version of docs * Added installation instructions for python * Finished installation page and added quickstart info (not done yet) * Finished v1 of the quickstart guide * Removed heterogeneous setup page and added todo for creating example * Added manpages for the datasets and algorithms * Added helpers and visualize documentation * Added placeholders for the Protein properties * Added methods of Protein to the documentation * Small changes * Reworked the README * Added whitespace for enter * Added github star and filler-logo * Starting on logo * Added logo * Removed github fork banner * Logo test * Changed logo loading * New test * Trying image tag * Trying image tag 2.0 * Trying image tag 2.0 * Trying relative link * New size * New logo test * New logo try * New logo * Reworked logo * Downgraded matplotlib to alllow CI pipeline * Added edittable logo, fixed small rst things, fixed compression of cores * Added some figures, added reference to license, added license * Started on AminoAcid class (#28) * Started on AminoAcid class * Added comments in core, still bugs to sort out * Fixed more bugs in the core when adding AminoAcid class * Moved part of bind * Integrated AminoAcid class and fixed Protein tests * Mid way testing for new depth-first approach * Added local check script and depth_first works for HPPH * Fixed depth_first search new version * Fixed depth_first_bnb algorithm using new system * Fixed small core bugs, working on new logo * Mid-way of changing bond_value structure * Cleaned up bugs from intermediate version. Bumped versions of requirements. Introduced max_weights string for keeping track of possible future scores. Merged bond_semetry model setup with the else model setup. Fixed bug with cur_len of protein always being 1. Fixed getting the weight of a amino bond * Bumbed python version in github workflow for matplotlib version dependency * Bumped workflow python version to 3.9 as numpy 1.23 requires so * Removed h_idxs from prune function. Nothing has been tested * Fixed Protein signature for pybind build * Setup for debugging current protein issues * Introduced core testing code * Finished test script for amino acids * Started on Protein core tests * Fixed protein test compilation * Fixed first couple protein generation checks * Added more debug statements for core tests * Fixed bugs with bond checks * Fixed generation of weighted amino maps * Finished all protein generation test * Added debug options in script to run core tests with gdb * Added removal of amino tests * Updated some pytest asserts. Added pytest and core_test asserts for score updates * Updated reference for black in pre-commit * Try adding core build in github actions pipeline * Fixed local algorithm core tests * Fixed dfs_bnb * Fixed pybind11 change to providing protein pointers * Added special compilation case for MacOS * Changed minimum Python version to 3.9 as 3.11 will release soon * Changed always build to only build python 3.9 versions * Changed CIwheel builds to be specific instead of exlcuding based * Leaving documentation as is and adding issue for the future * Added more licensing references * Added config file for rtfd to set python version to 3.9 * Temp commit to switch branch * Update core merge (#33) * Started on AminoAcid class * Added comments in core, still bugs to sort out * Fixed more bugs in the core when adding AminoAcid class * Moved part of bind * Integrated AminoAcid class and fixed Protein tests * Mid way testing for new depth-first approach * Added local check script and depth_first works for HPPH * Fixed depth_first search new version * Fixed depth_first_bnb algorithm using new system * Fixed small core bugs, working on new logo * Mid-way of changing bond_value structure * Cleaned up bugs from intermediate version. Bumped versions of requirements. Introduced max_weights string for keeping track of possible future scores. Merged bond_semetry model setup with the else model setup. Fixed bug with cur_len of protein always being 1. Fixed getting the weight of a amino bond * Bumbed python version in github workflow for matplotlib version dependency * Bumped workflow python version to 3.9 as numpy 1.23 requires so * Removed h_idxs from prune function. Nothing has been tested * Fixed Protein signature for pybind build * Setup for debugging current protein issues * Introduced core testing code * Finished test script for amino acids * Started on Protein core tests * Fixed protein test compilation * Fixed first couple protein generation checks * Added more debug statements for core tests * Fixed bugs with bond checks * Fixed generation of weighted amino maps * Finished all protein generation test * Added debug options in scriptn to run core tests with gdb * Fixed the last_pos indexing error from place_amino. Changed the 'changed' variable to 'solutions_found'-like variable * Solved typing issues * Finished protein movement tests * Added removal of amino tests * Updated some pytest asserts. Added pytest and core_test asserts for score updates * Updated reference for black in pre-commit * Fixed score generation of core_test * Fixed score update through removal * Try adding core build in github actions pipeline * Started on algorithm code * Changed signature of depth_first to use pointers. Added testing code for 2d and 3d depth_first tests * Fixed local algorithm core tests * Fixed dfs_bnb * Fixed pybind11 change to providing protein pointers * Added dynamic_lookup for linking python in case of undefined symbols * New way of setting -undefined flag * Updated the way of passing -undefined setting for macos * Added special compilation case for MacOS * Saving Furo update for issue * Changed minimum Python version to 3.9 as 3.11 will release soon * Updated versions for wheel deployment * Changed always build to only build python 3.9 versions * Changed CIwheel builds to be specific instead of exlcuding based * Leaving documentation as is and adding issue for the future * Added more licensing references * Added config file for rtfd to set python version to 3.9 * Removed commented code --- .flake8 | 2 + .githooks/compress_files.sh | 5 +- .github/workflows/build_deploy.yml | 87 +++-- .github/workflows/matrix_includes.json | 30 +- .gitignore | 3 - .pre-commit-config.yaml | 7 +- .readthedocs.yaml | 10 + COPYING.LESSER | 165 ++++++++ README.md | 46 ++- archives/prospr_core.tar.gz | Bin 3371 -> 4982 bytes archives/prospr_core.zip | Bin 5942 -> 8808 bytes archives/prospr_data.tar.gz | Bin 306917 -> 306916 bytes archives/prospr_data.zip | Bin 314293 -> 314293 bytes docs/Makefile | 20 + docs/gen_logo.py | 112 ++++++ docs/make.bat | 35 ++ docs/source/_static/gen_logo.png | Bin 0 -> 40705 bytes docs/source/_static/prospr_logo.png | Bin 0 -> 959056 bytes docs/source/_static/prospr_logo.xcf | Bin 0 -> 52177 bytes .../_static/quickstart_example_fold.png | Bin 0 -> 18716 bytes .../quickstart_example_fold_no_score.png | Bin 0 -> 15408 bytes docs/source/api.rst | 322 ++++++++++++++++ docs/source/conf.py | 63 +++ docs/source/index.rst | 35 ++ docs/source/installation.rst | 65 ++++ docs/source/license.rst | 6 + docs/source/quickstart.rst | 361 ++++++++++++++++++ manage.sh | 51 ++- prospr/core/core_module.cpp | 46 ++- prospr/core/src/amino_acid.cpp | 47 +++ prospr/core/src/amino_acid.hpp | 42 ++ prospr/core/src/depth_first.cpp | 185 ++++----- prospr/core/src/depth_first.hpp | 5 +- prospr/core/src/depth_first_bnb.cpp | 237 +++++------- prospr/core/src/depth_first_bnb.hpp | 7 +- prospr/core/src/protein.cpp | 278 ++++++++++---- prospr/core/src/protein.hpp | 79 +++- prospr/core/tests/run_tests.sh | 119 ++++++ prospr/core/tests/test_algorithms.cpp | 69 ++++ prospr/core/tests/test_amino_acid.cpp | 43 +++ prospr/core/tests/test_protein.cpp | 179 +++++++++ prospr/datasets.py | 3 + prospr/helpers.py | 23 +- prospr/visualize.py | 108 ++++-- pyproject.toml | 5 +- requirements.txt | 13 +- setup.py | 5 +- tests/core/test_depth_first.py | 37 ++ tests/core/test_depth_first_bnb.py | 37 ++ tests/core/test_protein.py | 90 +++++ 50 files changed, 2621 insertions(+), 461 deletions(-) create mode 100644 .flake8 create mode 100644 .readthedocs.yaml create mode 100644 COPYING.LESSER create mode 100644 docs/Makefile create mode 100644 docs/gen_logo.py create mode 100644 docs/make.bat create mode 100644 docs/source/_static/gen_logo.png create mode 100644 docs/source/_static/prospr_logo.png create mode 100644 docs/source/_static/prospr_logo.xcf create mode 100644 docs/source/_static/quickstart_example_fold.png create mode 100644 docs/source/_static/quickstart_example_fold_no_score.png create mode 100644 docs/source/api.rst create mode 100644 docs/source/conf.py create mode 100644 docs/source/index.rst create mode 100644 docs/source/installation.rst create mode 100644 docs/source/license.rst create mode 100644 docs/source/quickstart.rst create mode 100644 prospr/core/src/amino_acid.cpp create mode 100644 prospr/core/src/amino_acid.hpp create mode 100755 prospr/core/tests/run_tests.sh create mode 100644 prospr/core/tests/test_algorithms.cpp create mode 100644 prospr/core/tests/test_amino_acid.cpp create mode 100644 prospr/core/tests/test_protein.cpp create mode 100644 tests/core/test_depth_first.py create mode 100644 tests/core/test_depth_first_bnb.py create mode 100644 tests/core/test_protein.py diff --git a/.flake8 b/.flake8 new file mode 100644 index 0000000..41919e2 --- /dev/null +++ b/.flake8 @@ -0,0 +1,2 @@ +[flake8] +extend-ignore = E203, W503 diff --git a/.githooks/compress_files.sh b/.githooks/compress_files.sh index a1c1cc1..158e74f 100755 --- a/.githooks/compress_files.sh +++ b/.githooks/compress_files.sh @@ -13,8 +13,11 @@ COREDIR=prospr/core/src DATADIR=prospr/data +# Move into the git root. +cd $(git rev-parse --show-toplevel) + # Create .zip core archive. -zip -jrq prospr_core.zip "${COREDIR}/" +zip -jqr prospr_core.zip "${COREDIR}/" mv prospr_core.zip "${ARCHIVEDIR}/prospr_core.zip" # Create .tar.gz core archive. diff --git a/.github/workflows/build_deploy.yml b/.github/workflows/build_deploy.yml index 6346049..5b50d01 100644 --- a/.github/workflows/build_deploy.yml +++ b/.github/workflows/build_deploy.yml @@ -3,14 +3,51 @@ name: CI-CD on: push jobs: + matrix_prep: + name: Prepare Matrix + runs-on: ubuntu-latest + outputs: + matrix: ${{ steps.set-matrix.outputs.matrix }} + steps: + - uses: actions/checkout@v3 + + - uses: nelonoel/branch-name@v1.0.1 + + - id: set-matrix + uses: JoshuaTheMiller/conditional-build-matrix@0.0.1 + with: + inputFile: '.github/workflows/matrix_includes.json' + filter: '[?starts_with(`${{ env.BRANCH_NAME }}`, runOn)] || [?runOn == `always`]' + syntax_check: - name: Check for syntax errors. + name: Check for syntax errors runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v3 + + - name: Flake8 - Error on syntax errors or undefined names + uses: py-actions/flake8@v1.1.0 + with: + args: --count --select=E9,F63,F7,F82 --show-source --statistics + update-pip: "true" + + - name: Flake8 - Warn on everything else + uses: py-actions/flake8@v1.1.0 + with: + args: --count --exit-zero --max-complexity=10 --statistics + max-line-length: 127 + update-pip: "true" + + pytest: + name: Pytest + needs: syntax_check strategy: matrix: - python-version: [3.6] + python-version: [3.9] + os: [ubuntu-latest, windows-latest, macos-latest] + runs-on: ${{ matrix.os }} steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - name: Set up Python ${{ matrix.python-version }} uses: actions/setup-python@v2 @@ -20,60 +57,42 @@ jobs: - name: Install dependencies run: | python -m pip install --upgrade pip - python -m pip install flake8 - - - name: Lint with flake8 - run: | - # Stop the build if there are Python syntax errors or undefined names - flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics - # Exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide - flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics - - matrix_prep: - name: Prepare Matrix - runs-on: ubuntu-latest - outputs: - matrix: ${{ steps.set-matrix.outputs.matrix }} - steps: - - uses: actions/checkout@v2 + python -m pip install -r requirements.txt + ./manage.sh build + python -m pip install -e . - - uses: nelonoel/branch-name@v1.0.1 - - - id: set-matrix - uses: JoshuaTheMiller/conditional-build-matrix@0.0.1 - with: - inputFile: '.github/workflows/matrix_includes.json' - filter: '[?starts_with(`${{ env.BRANCH_NAME }}`, runOn)] || [?runOn == `always`]' + - name: Test with pytest + run: pytest build_wheels: name: Build wheels - needs: [syntax_check, matrix_prep] + needs: [pytest, matrix_prep] strategy: matrix: ${{ fromJson(needs.matrix_prep.outputs.matrix) }} runs-on: ${{ matrix.os }} steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - name: Set up Python uses: actions/setup-python@v2 - name: Build wheels - uses: joerick/cibuildwheel@v1.10.0 + uses: pypa/cibuildwheel@v2.10.1 env: CIBW_BUILD: ${{ matrix.cibw_build }} CIBW_SKIP: ${{ matrix.cibw_skip }} - CIBW_PROJECT_REQUIRES_PYTHON: ">=3.6" + CIBW_PROJECT_REQUIRES_PYTHON: ">=3.9" - - uses: actions/upload-artifact@v2 + - uses: actions/upload-artifact@v3 with: path: ./wheelhouse/*.whl build_sdist: name: Build source distribution - needs: syntax_check + needs: pytest runs-on: ubuntu-latest steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - name: Setup Python uses: actions/setup-python@v2 @@ -87,7 +106,7 @@ jobs: - name: Check metadata run: twine check dist/* - - uses: actions/upload-artifact@v2 + - uses: actions/upload-artifact@v3 with: path: dist/*.tar.gz diff --git a/.github/workflows/matrix_includes.json b/.github/workflows/matrix_includes.json index e35b895..06f5492 100644 --- a/.github/workflows/matrix_includes.json +++ b/.github/workflows/matrix_includes.json @@ -2,55 +2,55 @@ { "runOn": "master", "os": "ubuntu-latest", - "cibw_skip": "cp27-* cp35-* *-win32 pp27-*", - "cibw_build": "" + "cibw_skip": "", + "cibw_build": "cp39-* cp310-* cp311-* pp37-* pp38-* pp39-*" }, { "runOn": "master", "os": "windows-latest", - "cibw_skip": "cp27-* cp35-* *-win32 pp27-*", - "cibw_build": "" + "cibw_skip": "", + "cibw_build": "cp39-* cp310-* cp311-* pp37-* pp38-* pp39-*" }, { "runOn": "master", "os": "macos-latest", - "cibw_skip": "cp27-* cp35-* *-win32 pp27-*", - "cibw_build": "" + "cibw_skip": "", + "cibw_build": "cp39-* cp310-* cp311-* pp37-* pp38-* pp39-*" }, { "runOn": "release-", "os": "ubuntu-latest", - "cibw_skip": "cp27-* cp35-* *-win32 pp27-*", - "cibw_build": "" + "cibw_skip": "", + "cibw_build": "cp39-* cp310-* cp311-* pp37-* pp38-* pp39-*" }, { "runOn": "release-", "os": "windows-latest", - "cibw_skip": "cp27-* cp35-* *-win32 pp27-*", - "cibw_build": "" + "cibw_skip": "", + "cibw_build": "cp39-* cp310-* cp311-* pp37-* pp38-* pp39-*" }, { "runOn": "release-", "os": "macos-latest", - "cibw_skip": "cp27-* cp35-* *-win32 pp27-*", - "cibw_build": "" + "cibw_skip": "", + "cibw_build": "cp39-* cp310-* cp311-* pp37-* pp38-* pp39-*" }, { "runOn": "always", "os": "ubuntu-latest", "cibw_skip": "", - "cibw_build": "cp36-manylinux_x86_64" + "cibw_build": "cp39-manylinux_x86_64" }, { "runOn": "always", "os": "windows-latest", "cibw_skip": "", - "cibw_build": "cp36-win_amd64" + "cibw_build": "cp39-win_amd64" }, { "runOn": "always", "os": "macos-latest", "cibw_skip": "", - "cibw_build": "cp36-macosx_x86_64" + "cibw_build": "cp39-macosx_x86_64" } ] diff --git a/.gitignore b/.gitignore index 2ddd649..23764d8 100644 --- a/.gitignore +++ b/.gitignore @@ -3,9 +3,6 @@ # ================ # PROJECT IGNORES. # ================ -# Ignore test files. -*test.py - # Ignore core compiled Python files. prospr/core/**/*.py !prospr/core/**/__init__.py diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 65573f4..c60fbab 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -10,6 +10,7 @@ repos: rev: v3.2.0 hooks: - id: trailing-whitespace + exclude: README.md - id: end-of-file-fixer - id: check-yaml - id: check-added-large-files @@ -22,14 +23,16 @@ repos: rev: v0.812 hooks: - id: mypy + exclude: ^docs/ - repo: https://github.com/psf/black - rev: 20.8b1 + rev: 22.8.0 hooks: - id: black - language_version: python3.8 + language_version: python3.10 - repo: local hooks: - id: compress-files name: compress-files + pass_filenames: false entry: ./.githooks/compress_files.sh language: script diff --git a/.readthedocs.yaml b/.readthedocs.yaml new file mode 100644 index 0000000..7e02fdf --- /dev/null +++ b/.readthedocs.yaml @@ -0,0 +1,10 @@ +version: 2 + +build: + os: "ubuntu-20.04" + tools: + python: "3.10" + +# Build from the docs/ directory with Sphinx +sphinx: + configuration: docs/source/conf.py diff --git a/COPYING.LESSER b/COPYING.LESSER new file mode 100644 index 0000000..0a04128 --- /dev/null +++ b/COPYING.LESSER @@ -0,0 +1,165 @@ + GNU LESSER GENERAL PUBLIC LICENSE + Version 3, 29 June 2007 + + Copyright (C) 2007 Free Software Foundation, Inc. + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + + + This version of the GNU Lesser General Public License incorporates +the terms and conditions of version 3 of the GNU General Public +License, supplemented by the additional permissions listed below. + + 0. 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Combined Libraries. + + You may place library facilities that are a work based on the +Library side by side in a single library together with other library +facilities that are not Applications and are not covered by this +License, and convey such a combined library under terms of your +choice, if you do both of the following: + + a) Accompany the combined library with a copy of the same work based + on the Library, uncombined with any other library facilities, + conveyed under the terms of this License. + + b) Give prominent notice with the combined library that part of it + is a work based on the Library, and explaining where to find the + accompanying uncombined form of the same work. + + 6. Revised Versions of the GNU Lesser General Public License. + + The Free Software Foundation may publish revised and/or new versions +of the GNU Lesser General Public License from time to time. Such new +versions will be similar in spirit to the present version, but may +differ in detail to address new problems or concerns. + + Each version is given a distinguishing version number. If the +Library as you received it specifies that a certain numbered version +of the GNU Lesser General Public License "or any later version" +applies to it, you have the option of following the terms and +conditions either of that published version or of any later version +published by the Free Software Foundation. If the Library as you +received it does not specify a version number of the GNU Lesser +General Public License, you may choose any version of the GNU Lesser +General Public License ever published by the Free Software Foundation. + + If the Library as you received it specifies that a proxy can decide +whether future versions of the GNU Lesser General Public License shall +apply, that proxy's public statement of acceptance of any version is +permanent authorization for you to choose that version for the +Library. diff --git a/README.md b/README.md index ff80515..5d82976 100644 --- a/README.md +++ b/README.md @@ -1,23 +1,45 @@ ## Prospr: The Protein Structure Prediction Toolbox +

+ Prospr's logo +

+ ![GitHub](https://img.shields.io/github/license/OkkeVanEck/prospr) ![GitHub release (latest by date including pre-releases)](https://img.shields.io/github/v/release/OkkeVanEck/prospr?include_prereleases) ![GitHub Workflow Status (branch)](https://img.shields.io/github/workflow/status/OkkeVanEck/prospr/CI-CD/master) +[![Documentation Status](https://readthedocs.org/projects/prospr/badge/?version=latest)](https://prospr.readthedocs.io/en/latest/?badge=latest) [![pre-commit](https://img.shields.io/badge/pre--commit-enabled-brightgreen?logo=pre-commit&logoColor=white)](https://github.com/pre-commit/pre-commit) **Creator:** Okke van Eck -This project is a universal toolbox for protein structure prediction within the HP-model. -It will contain a datastructure for creating own algorithms, pre-created algorithms, datasets and visualization functions. -Besides folding proteins, this package will also make it possible to determine the relative hardness of a protein for an algorithm. -This allows for a fair comparison across the different algorithms. +Prospr is a universal toolbox for protein structure prediction within the +HP-model. +At the core, Prospr offers an easy-to-use Protein data structure, which can be +used to simulate protein folding. +It also offers algorithms, datasets and visualization functions. +The Protein data structure tracks many properties when folding the protein. +This includes tracking the number of conformation changes, which makes it +possible to determine the relative hardness of a protein for a specific +algorithm. +This allows for a fair comparison between different algorithms. So far, only square lattices are supported in n-dimensions. -The amino acids can only be placed in the corners of the squares and have to be one unit away from the previously placed amino acid. +The amino acids can only be placed in the corners of the squares and have to be +one unit distance away from the previously placed amino acid. + +The Python package is based on a C++ core, which gives Prospr its high +performance. +The C++ core is made available as a separate zip file to facilitate +high-performance computing applications. +See the C++ core section below for direct links to the core. -## Installation guide +## Installation and documentation This package can simply be installed via pip by running: ```bash pip install prospr ``` +A quickstart and reference documentation can be found at +[prospr.readthedocs.io](https://prospr.readthedocs.io). +The PDF version of the complete documentation can be found +[here](https://prospr.readthedocs.io/_/downloads/en/latest/pdf/). ## Archives All the C++ core files and datasets are also available as compressed archives. @@ -33,15 +55,11 @@ The complete collection of datasets is available as a compressed archive in the `archives` folder. It is available as a [.zip](archives/prospr_data.zip) and a [.tar.tz](archives/prospr_data.tar.gz) archive. -## Example usage -*Work in progress* - ## Future work -This toolbox could be used for other protein folding problems within discrete models. -It would be a great extension to support different models by creating a modular amino acid. - -## Changelog -*Work in progress* +This toolbox could be used for other protein folding problems within discrete +models. +It would be a great extension to support different models by creating a modular +amino acid. ## License The used license is the GNU LESSER GENERAL PUBLIC LICENSE. diff --git a/archives/prospr_core.tar.gz b/archives/prospr_core.tar.gz index fa1537b598557b82f0412b69dc7aec86d00c96b1..e14ce6923d822855b7607877fed02f152998a2e4 100644 GIT binary patch literal 4982 zcmb7{)n5|;qlUo&qj7YHlrYC&5~D#$0SS>VX$0vU3P^Vjq(;Z+mXJp!2T%PCR`8|KYd-Jlz5aRqVfIlpMoR{GBUH8<>&nCQ#h8%eps8tRgbvR!d<$WPr 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diff --git a/docs/Makefile b/docs/Makefile new file mode 100644 index 0000000..d0c3cbf --- /dev/null +++ b/docs/Makefile @@ -0,0 +1,20 @@ +# Minimal makefile for Sphinx documentation +# + +# You can set these variables from the command line, and also +# from the environment for the first two. +SPHINXOPTS ?= +SPHINXBUILD ?= sphinx-build +SOURCEDIR = source +BUILDDIR = build + +# Put it first so that "make" without argument is like "make help". +help: + @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) + +.PHONY: help Makefile + +# Catch-all target: route all unknown targets to Sphinx using the new +# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). +%: Makefile + @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) diff --git a/docs/gen_logo.py b/docs/gen_logo.py new file mode 100644 index 0000000..8e2431c --- /dev/null +++ b/docs/gen_logo.py @@ -0,0 +1,112 @@ +import seaborn as sns +import pandas as pd +from prospr import Protein +from prospr.helpers import get_ordered_positions, get_scoring_pairs +from matplotlib import pyplot as plt +from matplotlib.path import Path +import matplotlib.patches as patches + + +if __name__ == "__main__": + protein = Protein("HPPHP", dim=2, bond_values={"H": -1, "P": 0}) + protein.set_hash([1, -2, -1, -2]) + fig = plt.figure(figsize=(14, 6)) + plt.axis("off") + sns.set_style("whitegrid") + ax = fig.gca() + + df = pd.DataFrame( + get_ordered_positions(protein), columns=["x", "y", "Type"] + ) + df = df.astype({"x": "int32", "y": "int32"}) + + # Plot straight lines and add last amino acid. + line_width = 8 + alpha_val = 0.85 + ax.plot( + df["x"], + df["y"], + color="black", + alpha=alpha_val, + zorder=1, + lw=line_width, + ) + # last_amino = {"x": 3.5, "y": -0.75, "Type": "H"} + last_amino = {"x": 5, "y": -0.80, "Type": "H"} + df = df.append(last_amino, ignore_index=True) + + # Plot curvy line. + verts = [ + (df.iloc[-2]["x"], df.iloc[-2]["y"]), + (0.70, 0), + # (1.375, -0.5), + (last_amino["x"], last_amino["y"]), + ] + codes = [ + Path.MOVETO, + Path.CURVE3, + Path.CURVE3, + ] + path = Path(verts, codes) + patch = patches.PathPatch( + path, + facecolor="none", + edgecolor="black", + lw=line_width, + # alpha=alpha_val, + alpha=0.7, + zorder=1, + ) + ax.add_patch(patch) + + # Add amino acids. + sns.scatterplot( + x="x", + y="y", + data=df, + hue="Type", + hue_order=["H", "P"], + style="Type", + markers={"H": "o", "P": "s"}, + palette={"H": "royalblue", "P": "orange"}, + s=280, + linewidth=0, + zorder=2, + ax=ax, + ) + + # Plot dotted lines between the aminos that increase the stability. + pairs = get_scoring_pairs(protein) + + for pos1, pos2 in pairs: + ax.plot( + [pos1[0], pos2[0]], + [pos1[1], pos2[1]], + linestyle="dashed", + color="indianred", + alpha=1, + zorder=1, + lw=line_width, + ) + + # Plot text. + # ax.text(0.73, -1.88, "rospr", fontsize=121, fontstyle="italic") + ax.text( + 0.60, + -1.95, + "rospr", + size=225, + style="italic", + variant="small-caps", + weight=5, + ) + + # Remove axis and legend. + ax.get_xaxis().set_visible(False) + ax.get_yaxis().set_visible(False) + ax.get_legend().remove() + + fig.savefig( + "source/_static/gen_logo.png", bbox_inches="tight", pad_inches=0 + ) + plt.show() diff --git a/docs/make.bat b/docs/make.bat new file mode 100644 index 0000000..6247f7e --- /dev/null +++ b/docs/make.bat @@ -0,0 +1,35 @@ +@ECHO OFF + +pushd %~dp0 + +REM Command file for Sphinx documentation + +if "%SPHINXBUILD%" == "" ( + set SPHINXBUILD=sphinx-build +) +set SOURCEDIR=source +set BUILDDIR=build + +if "%1" == "" goto help + +%SPHINXBUILD% >NUL 2>NUL +if errorlevel 9009 ( + echo. + echo.The 'sphinx-build' command was not found. Make sure you have Sphinx + echo.installed, then set the SPHINXBUILD environment variable to point + echo.to the full path of the 'sphinx-build' executable. 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z!cAhkC5g*GGK5g4o_BSfFO*>2qKoQedk0aI1mcwGc;<pQg?u6nKkwr^F$Q6N~Zp2ms1B=BfU`2N!VoU#<3j$V1G|Cy|u(WE- zd`_;(bD|@761wy-KGgzBg++DzgLT4s-&eR%?sHw`xa@)CuEbq#8H3laUz3Lrpk$jD zAl^>gFx~_d1kgxii7Xy9q4Scb?udp)>IO7#Y_zP%+$Et1A$O#HiiW|M&XZ7#lv5J& zdm(MS6U)elHsz#AI`;{erHa}AQYCR1@+3zA%zJTBobohy~KemDro{xMf)rI-`rTr ziRT-Mj)4XDKUIYMzzHN^urF4b&f(;K6i_}?C<;|k{YbL>$*cbZE0UH= literal 0 HcmV?d00001 diff --git a/docs/source/api.rst b/docs/source/api.rst new file mode 100644 index 0000000..a80c1ef --- /dev/null +++ b/docs/source/api.rst @@ -0,0 +1,322 @@ +.. Overview of all Prospr's functionality on a per module basis. + +API Reference +============= +The sections beneath contain all functions that can be used, ordered by module. +The modules that are part of the C++ core are indicated by their section title. +All functions have the same signature in the Python package and the C++ core. +Only the properties of the Protein class are called differently. All API +references are given in alphabetical order. + +Algorithms - core +----------------- +Prospr contains a couple of built-in search algorithms that will find the most +optimal conformation. These can all be imported directly from *prospr* without +specifying a submodule, e.g. + +.. code-block:: python + + from prospr import depth_first +.. + + | **depth_first**\ (*protein*) + | Finds the most optimal conformation using a depth-first algorithm. + | *Does not reset the Protein properties beforehand!* + | *Parameters:* + | * **protein** - *Protein*: the Protein object to fold. + | *Returns:* + | * **Protein** - the Protein object set at the found + conformation and with updated properties according to the + performedmoves. + + | **depth_first_bnb**\ (*protein*) + | Finds the most optimal conformation using a depth-first + branch-and-bound algorithm. + | *Does not reset the Protein properties beforehand!* + | *Parameters:* + | * **protein** - *Protein*: the Protein object to fold. + | *Returns:* + | * **Protein** - the Protein object set at the found + conformationand with updated properties according to the + performed moves. + +Datasets +-------- +Prospr provides many datasets. Each can be imported from the *prospr.datasets* +submodule, e.g. + +.. code-block:: python + + from prospr.datasets import load_vanEck250 +.. + + | **load_vanEck250**\ (*length=10*) + | Loads the vanEck250 dataset containing 250 proteins per length, with + lengths from 10 till 100. + | *Parameters:* + | * **length** - *int (optional)*: the length of the protein + sequences to load. + | *Returns:* + | * **DataFrame** - a Pandas DataFrame containing the protein + sequences. + + | **load_vanEck1000**\ (*length=10*) + | Loads the vanEck250 dataset containing 1000 proteins per length, with + lengths from 10 till 100. + | *Parameters:* + | * **length** - *int (optional)*: the length of the protein + sequences to load. + | *Returns:* + | * **DataFrame** - a Pandas DataFrame containing the protein + sequences. + +Helpers +------- +The helpers submodule contains functions used internally. These functions are +very specific for their internal use, but maybe of use to you as well. Each +can be imported from the *prospr.helpers* submodule, e.g. + +.. code-block:: python + + from prospr.helpers import get_ordered_positions +.. + + | **get_ordered_positions**\ (*protein*) + | Returns a Numpy ndarray with the positions of all placed amino acids + in order of placement. + | *Parameters:* + | * **protein** - *Protein*: the Protein object to fetch the + positions from. + | *Returns:* + | * **ndarray** - a Numpy ndarray with the positions and types + of all placed amino acids and in order of placement. + | E.g. `[[[0, 0], "H"], [[0, 1], "P"], [[[1, 1], "P"], + [[[1, 0], "H"]]` + + | **get_scoring_aminos**\ (*protein*) + | Returns a dictionary with the positions of all placed amino acids + from the given protein that may score points. + | *Parameters:* + | * **protein** - *Protein*: the Protein object to compute the + scoring amino acids from. + | *Returns:* + | * **dict** - a dictionary mapping the locations of all amino + acids that may score points to their previous move and next + move. + | E.g. `{[1, 0]: [-1, 2]}` + + | **get_scoring_pairs**\ (*protein*) + | Returns a Numpy ndarray with arrays containing tuples of the positions + of amino acid pairs from the given protein that score points. + | *Parameters:* + | * **protein** - *Protein*: the Protein object to compute the + scoring pairs from. + | *Returns:* + | * **ndarray** - a Numpy ndarray with arrays containing tuples + of the positions of amino acid pairs from the given protein + that score points. + | E.g. `[[(0, 0), (0, 1)], [(0, 0), (-1, 0)]]` + +Protein - core +-------------- +The Protein class is the cornerstone of Prospr. An instance tracks many +properties and has methods to alter the Protein's state. First, an overview +will be made of all the properties and how to reach them. Second, all the +non-property bounded methods will be given. The Protein class can be imported +directly from *prospr* without specifying a submodule, e.g. + +.. code-block:: python + + from prospr import Protein +.. + +Properties +~~~~~~~~~~ +When using the Python package, each property can be directly called as an +attribute. If the C++ core is used, the property can be accessed using a method. +Each property is described below with the Python and C++ syntax for accessing +them. + + | **changes** + | The number of amino acids placed so far. + + +-----------------+------------------+ + | **Python** | *.changes* | + +-----------------+------------------+ + | **C++** | *.get_changes()* | + +-----------------+------------------+ + | **Return type** | *int* | + +-----------------+------------------+ + + | **cur_len** + | The length of the current conformation. + + +-----------------+------------------+ + | **Python** | *.cur_len* | + +-----------------+------------------+ + | **C++** | *.get_cur_len()* | + +-----------------+------------------+ + | **Return type** | *int* | + +-----------------+------------------+ + + | **dim** + | The maximum dimension in which the Protein can fold. + + +-----------------+--------------+ + | **Python** | *.dim* | + +-----------------+--------------+ + | **C++** | *.get_dim()* | + +-----------------+--------------+ + | **Return type** | *int* | + +-----------------+--------------+ + + | **h_idxs** + | The indexes of the "H" amino acids in the sequence. + + +-----------------+-----------------+ + | **Python** | *.h_idxs* | + +-----------------+-----------------+ + | **C++** | *.get_h_idxs()* | + +-----------------+-----------------+ + | **Return type** | *List[int]* | + +-----------------+-----------------+ + + | **last_move** + | The last performed move. + + +-----------------+--------------------+ + | **Python** | *.last_move* | + +-----------------+--------------------+ + | **C++** | *.get_last_move()* | + +-----------------+--------------------+ + | **Return type** | *List[int]* | + +-----------------+--------------------+ + + | **last_pos** + | The position of the amimo acid at the end of the current conformation. + + +-----------------+-------------------+ + | **Python** | *.last_pos* | + +-----------------+-------------------+ + | **C++** | *.get_last_pos()* | + +-----------------+-------------------+ + | **Return type** | *List[int]* | + +-----------------+-------------------+ + + | **score** + | The score of the current conformation. + + +-----------------+----------------+ + | **Python** | *.score* | + +-----------------+----------------+ + | **C++** | *.get_score()* | + +-----------------+----------------+ + | **Return type** | *int* | + +-----------------+----------------+ + + | **sequence** + | The amino acid sequence of the Protein. + + +-----------------+-------------------+ + | **Python** | *.sequence* | + +-----------------+-------------------+ + | **C++** | *.get_sequence()* | + +-----------------+-------------------+ + | **Return type** | *str* | + +-----------------+-------------------+ + +Methods +~~~~~~~ +The Protein class knows many methods to interact with a protein. The Python +package and C++ core use the same signatures, so no distinction is made in the +references below. + + | **.get_amino**\ (*position*) + | Returns a list with the amino acid index and next move of the amino + acid placed at the given position. + | *Parameters:* + | * **position** - *List[int]*: position of the amino acid. + | *Returns:* + | * **List[int]** - a list with the amino acid's index and next + move. + | E.g. `[0, 1]` + + | **.hash_fold**\ () + | Returns a list of moves representing the current conformation. + | *Parameters:* + | * **None** + | *Returns:* + | * **List[int]** - a list of moves. + | E.g. `[1, 2, -1]` + + | **.is_hydro**\ (*index*) + | Returns if the amino acid at the given index is an H. + | *Parameters:* + | * **index** - *int*: index of the amino acid. + | *Returns:* + | * **bool** - A boolean indicating if the amino acid is an H. + + | **.is_valid**\ (*move*) + | Returns if the given move is a valid next move. + | *Parameters:* + | * **move** - *int*: possible next move to perform. + | *Returns:* + | * **bool** - A boolean indicating if the given move is valid. + + | **.place_amino**\ (*move, track=True*) + | Places the next amino acid in the given direction. + | *Parameters:* + | * **move** - *int*: direction to place the next amino acid. + | * **track** - *bool (optional)*: set to True if the move + should be tracked as a change. + | *Returns:* + | * **None** + + | **.remove_amino**\ () + | Removes the previously placed amino acid. + | *Parameters:* + | * **None** + | *Returns:* + | * **None** + + | **.reset**\ () + | Reset the whole Protein as if it was just created. + | *Parameters:* + | * **None** + | *Returns:* + | * **None** + + | **.reset_conformation**\ () + | Reset the placement of amino acids for the given Protein. Also sets + the *.score* property to 0. + | *Parameters:* + | * **None** + | *Returns:* + | * **None** + + | **.set_hash**\ (*fold_hash*) + | Set the conformation to the given sequence of moves. + | *Parameters:* + | * **fold_hash** - *List[int]*: a list of moves as provided by + **.hash_fold()**. + | *Returns:* + | * **None** + +Visualize +--------- +Functions from the visualize module of Prospr can be used to illustrate your +research. Each function can be imported from the *prospr.visualize* submodule, +e.g. + +.. code-block:: python + + from prospr.visualize import plot_protein +.. + + | **plot_protein**\ (*protein*) + | Plots the current set conformation of the given Protein object. + | *Parameters:* + | * **protein** - *Protein*: a Protein object to plot the + conformation of. + | *Returns:* + | * **None** diff --git a/docs/source/conf.py b/docs/source/conf.py new file mode 100644 index 0000000..3a236f0 --- /dev/null +++ b/docs/source/conf.py @@ -0,0 +1,63 @@ +# Configuration file for the Sphinx documentation builder. +# +# This file only contains a selection of the most common options. For a full +# list see the documentation: +# https://www.sphinx-doc.org/en/master/usage/configuration.html + +# -- Path setup -------------------------------------------------------------- + +# If extensions (or modules to document with autodoc) are in another directory, +# add these directories to sys.path here. If the directory is relative to the +# documentation root, use os.path.abspath to make it absolute, like shown here. +# +# import os +# import sys +# sys.path.insert(0, os.path.abspath('.')) + + +# -- Project information ----------------------------------------------------- + +project = "prospr" +copyright = "2021, Okke van Eck" +author = "Okke van Eck" + +# The full version, including alpha/beta/rc tags +release = "0.2a3" + + +# -- General configuration --------------------------------------------------- + +# Add any Sphinx extension module names here, as strings. They can be +# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom +# ones. +extensions = ["sphinx.ext.autosectionlabel"] + +# Add any paths that contain templates here, relative to this directory. +templates_path = ["_templates"] + +# List of patterns, relative to source directory, that match files and +# directories to ignore when looking for source files. +# This pattern also affects html_static_path and html_extra_path. +exclude_patterns = [] + + +# -- Options for HTML output ------------------------------------------------- + +# The theme to use for HTML and HTML Help pages. See the documentation for +# a list of builtin themes. +# +html_theme = "alabaster" + +# Add any paths that contain custom static files (such as style sheets) here, +# relative to this directory. They are copied after the builtin static files, +# so a file named "default.css" will overwrite the builtin "default.css". +html_static_path = ["_static"] + +html_theme_options = { + "logo": "prospr_logo.png", + "description": "Optimized Protein folding in Python and C++.", + "description_font_style": "italic", + "github_user": "OkkeVanEck", + "github_repo": "prospr", + "github_type": "star", +} diff --git a/docs/source/index.rst b/docs/source/index.rst new file mode 100644 index 0000000..0041006 --- /dev/null +++ b/docs/source/index.rst @@ -0,0 +1,35 @@ +.. prospr documentation master file, created by + sphinx-quickstart on Fri Apr 30 14:15:36 2021. + You can adapt this file completely to your liking, but it should at least + contain the root `toctree` directive. + +Prospr: The Protein Structure Prediction Toolbox +================================================ +Release v\ |release| + +Welcome to Prospr's documentation! Prospr is a Python toolbox for protein +structure prediction, build on a C++ core. The Python package can be used when +quick development is of key, and when Prospr's datasets and visualization module +are of interest. The C++ core is available as a standalone for all +high-performance computing applications. Ideally, the C++ core is used for time +efficient data gathering, while the Python package is used for managing +experiments. However, the Python package wraps all the C++ core's functionality, +hence one can solely rely on using the Python package. + +See the :doc:`installation` and :doc:`quickstart` pages for an easy introduction +to the basics of Prospr. There is also the :doc:`api` where all +functionality of Prospr is explained in-depth per module. It is recommended to +first take a look at the :doc:`quickstart` before consulting the :doc:`api`. + +The source code of Prospr is publicly available on +`GitHub `_. All code is licenced under the +:ref:`LGPL V3 license`. + +.. toctree:: + :maxdepth: 2 + :caption: Contents: + + installation + quickstart + api + license diff --git a/docs/source/installation.rst b/docs/source/installation.rst new file mode 100644 index 0000000..e4a9fcd --- /dev/null +++ b/docs/source/installation.rst @@ -0,0 +1,65 @@ +.. How to install Prospr. + +Installation +============ +One can choose to use the Python package, or only the C++ core. The C++ core is +handy for maximizing the execution speed of your experiments, while the Python +package may lower development time and offers more functionality. Installation +instructions are provided for both scenarios. + + +Python package +-------------- +Prospr offers support for Python 3.6 and newer. However, using the latest Python +version is always recommended. The instructions below assume that a new project +will be set up. + +Virtual environments +~~~~~~~~~~~~~~~~~~~~ +It is recommended to use a new virtual environment for each Python project. An +easy way to setup a new virtual environment is via the **venv** module that +comes with Python 3. After creation, one must activate the virtual environment +before installing any packages. Examples for Linux/MacOS and Windows are given +below. + +For Linux/MacOS: + +.. code-block:: text + + $ python3 -m venv venv + $ source venv/bin/activate + +For Windows: + +.. code-block:: text + + > py -3 -m venv venv + > venv/Scripts/activate + +Installing Prospr +~~~~~~~~~~~~~~~~~ +After activating the environment, use pip to install Prospr: + +.. code-block:: bash + + $ pip install prospr + +Congratulations! Prospr is now installed. Check out the :doc:`quickstart` +to see how to use the basics, or read the :doc:`api` for all functionality. + + +C++ core +-------- +Using the C++ core for your project is very easy. Follow the installation steps +below and include the header files you want to use in your code. + +Installing Prospr +~~~~~~~~~~~~~~~~~ +Using the C++ core is very easy. Download a *prospr_core* archive from the +`archives `_ folder +on GitHub, then drag the source files to your code directory. Add the files to +your Makefile in order to compile the Prospr files with your project. No +additional libraries need to be linked during compile time. + +Congratulations! Prospr is now installed. Check out the :doc:`quickstart` +to see how to use the basics, or read the :doc:`api` for all functionality. diff --git a/docs/source/license.rst b/docs/source/license.rst new file mode 100644 index 0000000..d302a96 --- /dev/null +++ b/docs/source/license.rst @@ -0,0 +1,6 @@ +.. Include of the License files provided within the repo. + +License +======= + +.. literalinclude:: ../../LICENSE diff --git a/docs/source/quickstart.rst b/docs/source/quickstart.rst new file mode 100644 index 0000000..523055f --- /dev/null +++ b/docs/source/quickstart.rst @@ -0,0 +1,361 @@ +.. Quickstart for using Prospr for the first time. + +Quickstart +========== +One can choose to use the Python package, or only the C++ core. The C++ core is +handy for maximizing the execution speed of your experiments, while the Python +package may lower development time and offers more functionality. + +Example usage is given using the Python package and only shows basic usage. +Please refer to the :doc:`api` to see the equivalent usage in C++ and all +functionality. + +Please take a look at the :doc:`installation` page first to see how Prospr can +be installed. + +Creating Proteins +----------------- +After installing Prospr, creating Protein objects is quite easy. A Protein +object can be seen as a space manager for AminoAcid objects. AminoAcid objects +can simply be created as: + +.. code-block:: python + from prospr import AminoAcid + + + + +one can simply create a Protein object as +follows: + +.. code-block:: python + + from prospr import Protein + + p_2d = Protein("HPPHPPH") + p_3d = Protein("HPPHPPH", dim=3) + p_4d = Protein("HPPHPPH", dim=4) + p_5d = Protein("HPPHPPH", dim=5) + ... + +There are many other options for constructing a Protein object. Please see +:doc:`api` for more details. + +Protein attributes +------------------ +A Protein object keeps track of multiple properties while it is being folded. +These properties can be checked as attributes of the Protein object. Below all +properties are listed, but please refer to the :doc:`api` to see what they +all keep track of exactly. + +.. code-block:: python + + from prospr import Protein + + p_2d = Protein("HPPH") + + p_2d.sequence + >>> "HPPH" + + p_2d.cur_len + >>> 0 + + p_2d.dim + >>> 2 + + p_2d.last_move + >>> 0 + + p_2d.last_pos + >>> [0, 0] + + p_2d.score + >>> 0 + + p_2d.solutions_checked + >>> 0 + + p_2d.bond_values + >>> {"HH": -1} + +Placing amino acids +------------------- +A Protein object is generated with the first amino acid fixed at the origin. +One can place the next amino acid via the *.place_amino(move)* function. +This function takes a move as an argument, which is a number representing the +axis to move over. As an example, 1 can be seen as the x-axis, 2 as the y-axis, +etc. Negative numbers represent movement in negative direction. + +.. code-block:: python + + ... + p_2d.place_amino(1) + p_2d.place_amino(2) + p_2d.place_amino(-1) + +Removing amino acids +-------------------- +Amino acids can be removed via the *.remove_amino()* function. + +.. code-block:: python + + ... + p_2d.remove_amino() # Leaving the previous moves [1, 2] + p_2d.remove_amino() # Leaving the previous move [1] + +Validating moves +---------------- +Before trying to place an amino acid, it it is recommended to check whether the +move is valid. This can be done via the *.is_valid(move)* function, which takes +the requested move as an argument. + +.. code-block:: python + + from prospr import Protein + + p_2d = Protein("HPPH") + p_2d.is_valid(1) + >>> True + + p_2d.place_amino(1) + p_2d.is_valid(-1) + >>> False + +Placement information +--------------------- +While writing algorithms, it might be necessary to check what amino acid is +placed at a specific spot, or where the previous and next ones are placed. This +can be checked via the *.get_amino(position)* function, which takes a list of +integers representing the requested position as an argument. It returns a list +containing the amino acids index, previous direction, and next direction. + +.. code-block:: python + + from prospr import Protein + + p_2d = Protein("HPPH") + p_2d.place_amino(1) + p_2d.place_amino(2) + p_2d.get_amino([1, 0]) + >>> [1, -1, 2] + +It might also occur that you want to check if an amino acid at a specific index +can create bonds. This can be checked via the *.is_weighted(index)* function, +which takes the index of the requested amino acid as an argument. + +.. code-block:: python + + from prospr import Protein + + p_2d = Protein("HPPH") + p_2d.is_weighted(0) + >>> True + + p_2d.is_weighted(1) + >>> False + +Checking stability +------------------ +The stability of a (partially) folded Protein is tracked in the *.score* +attribute. This attribute changes dynamically when placing and removing amino +acids. + +.. code-block:: python + + from prospr import Protein + + p_2d = Protein("HPPH") + p_2d.place_amino(1) + p_2d.place_amino(2) + p_2d.score + >>> 0 + + p_2d.place_amino(-1) + p_2d.score + >>> -1 + +|no_score| |with_score| + +.. |no_score| image:: _static/quickstart_example_fold_no_score.png + :width: 49% + +.. |with_score| image:: _static/quickstart_example_fold.png + :width: 49% + +Checking number of changes +-------------------------- +In order to compare the efficiency of algorithms, a Protein object also keeps +track of the number of moves performed thus far. This does not include the +removal of amino acids. The current number of performed moves is tracked in the +*.changes* attribute. + +.. code-block:: python + + from prospr import Protein + + p_2d = Protein("HPPH") + p_2d.place_amino(1) + p_2d.changes + >>> 1 + + p_2d.place_amino(2) + p_2d.remove_amino() + p_2d.place_amino(-2) + p_2d.place_amino(-1) + p_2d.changes + >>> 4 + +Hashing folds +------------- +The current fold of a Protein can be generated via the *.hash_fold()* function. +The function will return the sequence of moves for the current conformation. + +.. code-block:: python + + from prospr import Protein + + p_2d = Protein("HPPH") + p_2d.place_amino(1) + p_2d.hash_fold() + >>> [1] + + p_2d.place_amino(2) + p_2d.place_amino(-1) + p_2d.hash_fold() + >>> [1, 2, -1] + +Setting folds +------------- +At any time, a Protein's conformation can be set to a given set of moves. This +is done via the *.set_hash(fold_hash)* function, which takes a sequence of moves +as an argument, just like the ones generated by the *.hash_fold()* function. + +.. code-block:: python + + from prospr import Protein + + p_2d = Protein("HPPH") + p_2d.place_amino(2) + p_2d.place_amino(-1) + p_2d.hash_fold() + >>> [2, -1] + + p_2d.set_hash([1, 2, -1]) + p_2d.hash_fold() + >>> [1, 2, -1] + +Resetting Proteins +------------------ +Sometimes you might want to reset a Protein object. This can be because you want +to reuse the same Protein object, or because you want to clear the conformation. +Each of these scenarios has their own function. + +In order to reset the whole Protein object, use the *.reset()* function. + +.. code-block:: python + + from prospr import Protein + + p_2d = Protein("HPPH") + p_2d.place_amino(1) + p_2d.place_amino(2) + p_2d.place_amino(-1) + p_2d.changes + >>> 3 + + p_2d.hash_fold() + >>> [1, 2, -1] + + p_2d.reset() + p_2d.changes + >>> 0 + + p_2d.hash_fold() + >>> [] + +Use the *.reset_conformation()* function to only reset the placement of the +amino acids. This includes setting the *.score* to 0, as only the amino acid in +the origin remains in place. + +.. code-block:: python + + from prospr import Protein + + p_2d = Protein("HPPH") + p_2d.place_amino(1) + p_2d.place_amino(2) + p_2d.place_amino(-1) + p_2d.changes + >>> 3 + + p_2d.hash_fold() + >>> [1, 2, -1] + + p_2d.reset_conformation() + p_2d.changes + >>> 3 + + p_2d.hash_fold() + >>> [] + +Built-in algorithms +------------------- +Prospr offers some algorithms for finding the most optimal conformation of a +Protein. These are included in the C++ core, making them time efficient relative +to Python alternatives. The :doc:`api` contain a list of all available +built-in algorithms. They can all easily be used via a direct import, as is +shown below. + +.. code-block:: python + + from prospr import Protein, depth_first + + p_2d = Protein("HPPH") + p_2d = depth_first(p_2d) + p_2d.score + >>> 1 + + p_2d.hash_fold() + >> [1, 2, -1] + +Visualizing conformations +------------------------- +Visualizing conformations can be key to understanding how the optimal +conformation was found. It also helps illustrating your research. Prospr's +Python package has a built-in visualization module so you do not have to write +your own. Visualizing a conformation can easily be done via the *plot_protein()* +function from the *prospr.visualize* module. + +.. code-block:: python + + from prospr import Protein + from prospr.visualize import plot_protein + + p_2d = Protein("HPPH") + p_2d.place_amino(1) + p_2d.place_amino(2) + p_2d.place_amino(-1) + plot_protein(p_2d) + >>> + +.. image:: _static/quickstart_example_fold.png + :alt: Image of an example fold. + :align: center + :scale: 85 + +Using datasets +-------------- +Datasets are valuable for a fair comparison between algorithms. That is why +Prospr's Python package comes with a built-in collection of datasets. Loading a +dataset can easily be done via the available load functions in the +*prospr.datasets* module. Please refer to the :doc:`api` for all available +datasets. + +.. code-block:: python + + from prospr.datasets import load_vanEck250 + + length_10 = load_vanEck250() + length_15 = load_vanEck250(15) + length_20 = load_vanEck250(20) + ... diff --git a/manage.sh b/manage.sh index 05512ca..54b9c1b 100755 --- a/manage.sh +++ b/manage.sh @@ -3,10 +3,11 @@ # Description: This bash file supports the commands: # - "init" for setting up a developing environment. # - "echo_debug" for printing the used global variables. -# - "build" for building the Python interfaces for -# the core .cpp files. -# - "clean" for removing all Python interfaces, -# .cxx files, and Python caches. +# - "build" for building the Python interfaces for +# the core .cpp files. +# - "clean" for removing all Python interfaces, +# .cxx files, and Python caches. +# - "test" for testing all Python code with pytest. set -e @@ -22,7 +23,7 @@ case "$1" in "init") pip install -r requirements.txt pre-commit install - ;; + ;; # Echo all global variables. "echo_debug") echo -e "Core dir:\n${COREDIR}\n" @@ -31,21 +32,53 @@ case "$1" in echo -e "PY files:\n${PY_FILES}\n" echo -e "PyCaches:\n${PYCACHES}\n" ;; - # Build all python interfaces for the core .cpp files. + # Build all Python interfaces for the core .cpp files. "build") echo "~ Creating the .py interface for the core.." - c++ -O3 -Wall -shared -std=c++11 -fPIC \ + # Add -undefined flag for MacOS builds. + if [[ "$OSTYPE" == "darwin"* ]]; then + c++ -O3 -Wall -shared -std=c++11 -fPIC -undefined dynamic_lookup \ + $(python3 -m pybind11 --includes) "${COREDIR}/core_module.cpp" \ + -o "prospr"/prospr_core$(python3-config --extension-suffix) + else + c++ -O3 -Wall -shared -std=c++11 -fPIC \ $(python3 -m pybind11 --includes) "${COREDIR}/core_module.cpp" \ -o "prospr"/prospr_core$(python3-config --extension-suffix) + fi echo "~ Done building!" ;; # Remove all Python interfaces, .cxx files, and Python caches. "clean") echo "~ Removing all built .cxx, .so and .py files.." rm -f ${CXX_FILES} ${SO_FILES} ${PY_FILES} - echo -e "\n~ Removing all __pycache__ directories.." + echo -e "~ Removing all __pycache__ directories.." rm -rf ${PYCACHES} - echo -e "\n~ Done cleaning!" + echo -e "~ Removing build directories.." + rm -rf build + rm -rf prospr.egg-info + echo -e "~ Done cleaning!" + ;; + # Build core, test all Python code, and then clean everything. + "test") + echo "~ Uninstalling old prospr.." + pip uninstall -qy prospr + echo "~ Installing new prospr.." + pip install -q . + echo "~ Running pytest.." + pytest || true + echo "~ Uninstalling old prospr.." + pip uninstall -qy prospr + echo "~ Done running tests!" + ;; + # Test core without building the Python interfaces. + "test_core") + echo "~ Running core tests.." + ./"$COREDIR/tests/run_tests.sh" "$2" + ;; + # Test core without building the Python interfaces. + "debug_core") + echo "~ Running core tests.." + ./"$COREDIR/tests/run_tests.sh" "$2" "debug" ;; *) echo "No command detected from first argument.." diff --git a/prospr/core/core_module.cpp b/prospr/core/core_module.cpp index 05bcd33..c80d916 100644 --- a/prospr/core/core_module.cpp +++ b/prospr/core/core_module.cpp @@ -1,12 +1,16 @@ /* File: core_module.cpp * Description: Source file defining the pybind11 interfaces for exporting - * the c++ core to a Python interface. + * the c++ core to a Python interface. + * License: This file is licensed under the GNU LGPL V3 license by + * Okke van Eck (2020 - 2022). See the LICENSE file for the + * specifics. */ #include #include namespace py = pybind11; +#include "src/amino_acid.cpp" #include "src/protein.cpp" #include "src/depth_first.cpp" #include "src/depth_first_bnb.cpp" @@ -15,24 +19,43 @@ namespace py = pybind11; PYBIND11_MODULE(prospr_core, m) { m.doc() = "Prospr core written in C++."; + /* AminoAcid class definition. */ + py::class_(m, "AminoAcid") + .def(py::init(), + "AminoAcid constructor", py::arg("type"), py::arg("index"), + py::arg("prev_move")=0, py::arg("next_move")=0) + .def_property_readonly("type", &AminoAcid::get_type) + .def_property_readonly("index", &AminoAcid::get_index) + .def_property_readonly("prev_move", &AminoAcid::get_prev_move) + .def_property_readonly("next_move", &AminoAcid::get_next_move) + ; + + /* Definition for bond_values as default parameter value. */ + std::map bond_values_cpp = {}; + py::object bond_values = py::cast(bond_values_cpp); + /* Protein class definition. */ py::class_(m, "Protein") - .def(py::init(), "Protein constructor", - py::arg("sequence"), py::arg("dim")=2) - .def_property_readonly("sequence", &Protein::get_sequence) - .def_property_readonly("h_idxs", &Protein::get_h_idxs) + .def(py::init, bool &>(), + "Protein constructor", py::arg("sequence"), py::arg("dim")=2, + py::arg("model")="", py::arg("bond_values")=bond_values, + py::arg("bond_symmetry")=true) + .def_property_readonly("solutions_checked", + &Protein::get_solutions_checked) .def_property_readonly("cur_len", &Protein::get_cur_len) .def_property_readonly("dim", &Protein::get_dim) + .def_property_readonly("bond_values", &Protein::get_bond_values) .def_property_readonly("last_move", &Protein::get_last_move) .def_property_readonly("last_pos", &Protein::get_last_pos) .def_property_readonly("score", &Protein::get_score) - .def_property_readonly("changes", &Protein::get_changes) + .def_property_readonly("sequence", &Protein::get_sequence) .def("get_amino", &Protein::get_amino, "Get amino index and next direction from amino at given position", py::arg("position")) - .def("is_hydro", &Protein::is_hydro, - "Check if the amino is an H at given position", py::arg("index")) + .def("is_weighted", &Protein::is_weighted, + "Check if the amino acid at index is weighted", py::arg("index")) .def("reset", &Protein::reset, "Reset the whole protein") .def("reset_conformation", &Protein::reset_conformation, "Reset only the conformation of the protein, not the statistics") @@ -43,9 +66,6 @@ PYBIND11_MODULE(prospr_core, m) { py::arg("track")=true) .def("remove_amino", &Protein::remove_amino, "Remove the last placed amino") - .def("change_score", &Protein::change_score, - "Change the score attribute according to the given move and weight", - py::arg("move"), py::arg("value")) .def("hash_fold", &Protein::hash_fold, "Process the current conformation into a sequence of moves") .def("set_hash", &Protein::set_hash, @@ -54,12 +74,12 @@ PYBIND11_MODULE(prospr_core, m) { ; /* Depth-first search function definition. */ - m.def("depth_first", &dfs::depth_first, + m.def("depth_first", depth_first, "Finds the optimal conformation via depth-first search", py::arg("protein")); /* Depth-first branch-and-bound search function definition. */ - m.def("depth_first_bnb", &dfs_bnb::depth_first_bnb, + m.def("depth_first_bnb", depth_first_bnb, "Finds the optimal conformation via depth-first branch-and-bound search", py::arg("protein")); } diff --git a/prospr/core/src/amino_acid.cpp b/prospr/core/src/amino_acid.cpp new file mode 100644 index 0000000..6c28367 --- /dev/null +++ b/prospr/core/src/amino_acid.cpp @@ -0,0 +1,47 @@ +/* File: amino_acid.cpp + * Description: Source file for an amino acid object within the HP-model. + * License: This file is licensed under the GNU LGPL V3 license by + * Okke van Eck (2020 - 2022). See the LICENSE file for the + * specifics. + */ + +#include "amino_acid.hpp" + + +/* Construct a new AminoAcid. */ +AminoAcid::AminoAcid(char type, int index, int prev_move, int next_move) { + this->type = type; + this->index = index; + this->prev_move = prev_move; + this->next_move = next_move; +} + +/* Returns the AminoAcid's type. */ +char AminoAcid::get_type() { + return type; +} + +/* Returns the AminoAcid's index. */ +int AminoAcid::get_index() { + return index; +} + +/* Returns the AminoAcid's previous move. */ +int AminoAcid::get_prev_move() { + return prev_move; +} + +/* Returns the AminoAcid's next move. */ +int AminoAcid::get_next_move() { + return next_move; +} + +/* Sets the AminoAcid's previous move. */ +void AminoAcid::set_prev_move(int move) { + prev_move = move; +} + +/* Sets the AminoAcid's next move. */ +void AminoAcid::set_next_move(int move) { + next_move = move; +} diff --git a/prospr/core/src/amino_acid.hpp b/prospr/core/src/amino_acid.hpp new file mode 100644 index 0000000..4a6f7f5 --- /dev/null +++ b/prospr/core/src/amino_acid.hpp @@ -0,0 +1,42 @@ +/* File: amino_acid.h + * Description: Header file for an amino acid object within the HP-model. + * License: This file is licensed under the GNU LGPL V3 license by + * Okke van Eck (2020 - 2022). See the LICENSE file for the + * specifics. + */ + +#ifndef AMINO_ACID_H +#define AMINO_ACID_H + + +class AminoAcid { + public: + /* Construct a new AminoAcid. */ + AminoAcid(char type, int index, int prev_move=0, int next_move=0); + + /* Returns the AminoAcid's type. */ + char get_type(); + + /* Returns the AminoAcid's index. */ + int get_index(); + + /* Returns the AminoAcid's previous move. */ + int get_prev_move(); + + /* Returns the AminoAcid's next move. */ + int get_next_move(); + + /* Sets the AminoAcid's previous move. */ + void set_prev_move(int move); + + /* Sets the AminoAcid's next move. */ + void set_next_move(int move); + + private: + char type; + int index; + int prev_move; + int next_move; +}; + +#endif diff --git a/prospr/core/src/depth_first.cpp b/prospr/core/src/depth_first.cpp index feb63d9..8b29b93 100644 --- a/prospr/core/src/depth_first.cpp +++ b/prospr/core/src/depth_first.cpp @@ -1,5 +1,8 @@ /* File: depth_first.cpp * Description: Source file for a depth-first search function. + * License: This file is licensed under the GNU LGPL V3 license by + * Okke van Eck (2020 - 2022). See the LICENSE file for the + * specifics. */ #include "depth_first.hpp" @@ -7,126 +10,90 @@ #include #include -namespace dfs { - /* Initialize the stack and all_moves vector. */ - void initialize_vars(Protein* protein, - std::stack>* dfs_stack, - std::stack* prev_moves, - std::vector* all_moves, - int max_length, - int first_move) { - int dim = protein->get_dim(); - - /* Setup all_moves for stack initialization. */ - for (int i = 1; i <= dim; i++) { - if (i == first_move) - continue; - - all_moves->push_back(i); - } - - /* Setup stacks, limiting negative movement to prevent symmetry. */ - for (int i = 0; i < max_length - 2; i++) { - protein->place_amino(2); - dfs_stack->push(*all_moves); - prev_moves->push(2); - } - /* Setup all_moves for further usage. */ - all_moves->clear(); +/* A depth-first search function for finding a minimum energy conformation. */ +Protein* depth_first(Protein* protein) { + int max_length = protein->get_sequence().length(); + int dim = protein->get_dim(); - for (int i = -dim; i <= dim; i++) { - if (i == 0) - continue; + /* The first two amino acids are fixed to prevent y-axis symmetry. */ + if (max_length > 1) + protein->place_amino(-1); + if (max_length <= 2) + return protein; - all_moves->push_back(i); - } - } - - /* A depth-first search function for finding a minimum energy conformation. */ - Protein depth_first(Protein protein) { - int max_length = protein.get_sequence().length(); - - /* The first two amino acids are fixed in order to prevent symmetry. */ - if (max_length >= 1) - protein.place_amino(0); - if (max_length >= 2) - protein.place_amino(2); - if (max_length < 3) - return protein; - - /* Setup all_moves for initializing the stack. */ - int move = 2; - std::vector all_moves; - std::stack> dfs_stack; - std::stack prev_moves; - initialize_vars(&protein, &dfs_stack, &prev_moves, &all_moves, max_length, - move); - - /* Declare and set variables for the depth-first search. */ - int best_score = 1; - std::vector best_hash; - std::vector remaining_moves; - int prev_move; - int score; - bool placed_amino; - - while (!dfs_stack.empty()) { - /* Check if the bottom of the tree is reached and store best folds. - * Continue with next amino acid otherwise. - */ - if (protein.get_cur_len() == max_length) { - score = protein.get_score(); - - if (score < best_score) { - best_score = score; - best_hash = protein.hash_fold(); + /* Create a stack that tracks possible next moves. */ + std::stack dfs_stack; + + /* Create a move variable that contains the next possible move to try. + * The third amino acid can only move in negative direction to prevent + * x-axis symmetry. + */ + int move = -1; + + /* Declare and set variables for the depth-first search. */ + bool placed_amino = false; + int best_score = 1; + int score; + std::vector best_hash; + + do { + placed_amino = false; + + /* Try to place the current amino acid. */ + while (!placed_amino && move != -dim - 1) { + if (protein->is_valid(move)) { + protein->place_amino(move); + placed_amino = true; + + /* Push next possible move if any exists. */ + if (move != -dim) { + /* Skip 0 as potential next move. */ + if (move == 1) + dfs_stack.push(-1); + else + dfs_stack.push(move - 1); + } else { + /* Push -dim - 1 if no possible next moves left. */ + dfs_stack.push(move - 1); } - - remaining_moves.clear(); } else { - remaining_moves = all_moves; - remaining_moves.erase(std::remove(remaining_moves.begin(), - remaining_moves.end(), -move), - remaining_moves.end()); + /* Skip 0 as potential next move. */ + if (move == 1) + move = -1; + else + move -= 1; } + } - /* Loop till an amino acid is placed or no new combinations are left. */ - placed_amino = false; - - while (!placed_amino) { - /* Try all remaining moves for the current amino acid. */ - while (!placed_amino && !remaining_moves.empty()) { - move = remaining_moves.back(); - remaining_moves.pop_back(); - - /* Place amino acid if valid and update stacks accordingly. */ - if (protein.is_valid(move)) { - protein.place_amino(move); - dfs_stack.push(remaining_moves); - prev_moves.push(move); - placed_amino = true; - } - } + /* Check if a more optimal conformation was found. */ + if (placed_amino && protein->get_cur_len() == max_length) { + score = protein->get_score(); - /* Backtrack if the current amino acid has no moves left. */ - while (!placed_amino && remaining_moves.empty() && - !dfs_stack.empty()) { - remaining_moves = dfs_stack.top(); - prev_move = prev_moves.top(); - dfs_stack.pop(); - prev_moves.pop(); - protein.remove_amino(prev_move); - } + if (score < best_score) { + best_score = score; + best_hash = protein->hash_fold(); + } + } - /* Check if there are no moves left. */ - if (remaining_moves.empty()) - break; + /* Reset move if new amino acid is placed. Pop old move when + * backtracking. Algorithm stops if stack filled with -dim - 1 moves. + */ + if (placed_amino && protein->get_cur_len() != max_length) { + move = dim; + } else { + move = -dim - 1; + + while (move == -dim - 1 && !dfs_stack.empty()) { + protein->remove_amino(); + move = dfs_stack.top(); + dfs_stack.pop(); } } + } while (move != -dim - 1 || !dfs_stack.empty()); - protein.set_hash(best_hash); + /* Set best found conformation and return protein. */ + protein->set_hash(best_hash); - return protein; - } + return protein; } diff --git a/prospr/core/src/depth_first.hpp b/prospr/core/src/depth_first.hpp index 229f1d5..65a495a 100644 --- a/prospr/core/src/depth_first.hpp +++ b/prospr/core/src/depth_first.hpp @@ -1,5 +1,8 @@ /* File: depth_first.h * Description: Header file for a depth-first search function. + * License: This file is licensed under the GNU LGPL V3 license by + * Okke van Eck (2020 - 2022). See the LICENSE file for the + * specifics. */ #ifndef DEPTH_FIRST_H @@ -9,6 +12,6 @@ /* A depth-first search function for finding a minimum energy conformation. */ -Protein depth_first(Protein protein); +Protein* depth_first(Protein* protein); #endif diff --git a/prospr/core/src/depth_first_bnb.cpp b/prospr/core/src/depth_first_bnb.cpp index 40ae69e..e8c83e1 100644 --- a/prospr/core/src/depth_first_bnb.cpp +++ b/prospr/core/src/depth_first_bnb.cpp @@ -1,6 +1,9 @@ /* File: depth_first_bnb.cpp * Description: Source file for a depth-first branch-and-bound search - * function. + * function. + * License: This file is licensed under the GNU LGPL V3 license by + * Okke van Eck (2020 - 2022). See the LICENSE file for the + * specifics. */ #include "depth_first_bnb.hpp" @@ -8,154 +11,122 @@ #include #include #include +#include -#include -namespace dfs_bnb { - /* Initialize the stack and all_moves vector. */ - void initialize_vars(Protein* protein, - std::stack>* dfs_stack, - std::stack* prev_moves, - std::vector* all_moves, - int max_length, - int first_move) { - int dim = protein->get_dim(); +/* Returns true if the branch cannot produce a better score. */ +bool prune_branch(Protein* protein, int max_length, int no_neighbors, + int move, int best_score) { + protein->place_amino(move); - /* Setup all_moves for stack initialization. */ - for (int i = 1; i <= dim; i++) { - if (i == first_move) - continue; + int cur_len = protein->get_cur_len(); + int cur_score = protein->get_score(); + std::vector max_weights = protein->get_max_weights(); - all_moves->push_back(i); - } + /* Compute the sum of the remaining possible scoring connections. */ + int branch_score = no_neighbors * \ + std::accumulate(max_weights.begin() + cur_len, max_weights.end(), 0); - /* Setup stacks, limiting negative movement to prevent symmetry. */ - for (int i = 0; i < max_length - 2; i++) { - protein->place_amino(2); - dfs_stack->push(*all_moves); - prev_moves->push(2); - } + /* End of amino has 1 more possible way of connecting, update + * branch_score accordingly. + */ + if (cur_len != max_length && max_weights.back() != 0) + branch_score += max_weights.back(); - /* Setup all_moves for further usage. */ - all_moves->clear(); + protein->remove_amino(); - for (int i = -dim; i <= dim; i++) { - if (i == 0) - continue; + return cur_score + branch_score >= best_score; +} - all_moves->push_back(i); - } - } - - - bool prune_branch(Protein protein, int max_length, int move, int best_score) { - protein.place_amino(move); - - int cur_len = protein.get_cur_len(); - int cur_score = protein.get_score(); - std::vector h_idxs = protein.get_h_idxs(); - - std::vector::iterator next_h_idx = std::lower_bound(h_idxs.begin(), - h_idxs.end(), - cur_len - 1); - int h_left = h_idxs.size() - (next_h_idx - h_idxs.begin()); - int free_places = (int)pow(2, (protein.get_dim() - 1)); - int branch_score = -free_places * h_left; - - if (cur_len != max_length && h_idxs.back() == max_length - 1) - branch_score--; - - protein.remove_amino(move); - - return cur_score + branch_score >= best_score; - } - - - /* A depth-first search function for finding a minimum energy conformation. */ - Protein depth_first_bnb(Protein protein) { - int max_length = protein.get_sequence().length(); - - /* The first two amino acids are fixed in order to prevent symmetry. */ - if (max_length >= 1) - protein.place_amino(0); - if (max_length >= 2) - protein.place_amino(2); - if (max_length < 3) - return protein; - - /* Setup all_moves for initializing the stack. */ - int move = 2; - std::vector all_moves; - std::stack> dfs_stack; - std::stack prev_moves; - initialize_vars(&protein, &dfs_stack, &prev_moves, &all_moves, max_length, - move); - - /* Declare and set variables for the depth-first search. */ - int best_score = 1; - std::vector best_hash; - std::vector remaining_moves; - int prev_move; - int score; - bool placed_amino; - - while (!dfs_stack.empty()) { - /* Check if the bottom of the tree is reached and store best folds. - * Continue with next amino acid otherwise. - */ - if (protein.get_cur_len() == max_length) { - score = protein.get_score(); - - if (score < best_score) { - best_score = score; - best_hash = protein.hash_fold(); - } +/* A depth-first branch-and-bound search function for finding a minimum + * energy conformation. + */ +Protein* depth_first_bnb(Protein* protein) { + int max_length = protein->get_sequence().length(); + int dim = protein->get_dim(); + int no_neighbors = (int)pow(2, (dim - 1)); + + /* The first two amino acids are fixed to prevent y-axis symmetry. */ + if (max_length > 1) + protein->place_amino(-1); + if (max_length <= 2) + return protein; - remaining_moves.clear(); + /* Create a stack that tracks possible next moves, and a move variable + * that contains the next possible move to try. + */ + std::stack dfs_stack; + + /* Create a move variable that contains the next possible move to try. + * The third amino acid can only move in negative direction to prevent + * x-axis symmetry. + */ + int move = -1; + + /* Declare and set variables for the depth-first search. */ + bool placed_amino = false; + int best_score = 1; + int score; + std::vector best_hash; + + do { + placed_amino = false; + + /* Try to place the current amino acid. */ + while (!placed_amino && move != -dim - 1) { + if (protein->is_valid(move) && !prune_branch(protein, max_length, + no_neighbors, move, best_score)) { + protein->place_amino(move); + placed_amino = true; + + /* Push next possible move if any exists. */ + if (move != -dim) { + /* Skip 0 as potential next move. */ + if (move == 1) + dfs_stack.push(-1); + else + dfs_stack.push(move - 1); + } else { + /* Push -dim - 1 if no possible next moves left. */ + dfs_stack.push(move - 1); + } } else { - remaining_moves = all_moves; - remaining_moves.erase(std::remove(remaining_moves.begin(), - remaining_moves.end(), -move), - remaining_moves.end()); + /* Skip 0 as potential next move. */ + if (move == 1) + move = -1; + else + move -= 1; } + } - /* Loop till an amino acid is placed or no new combinations are left. */ - placed_amino = false; - - while (!placed_amino) { - /* Try all remaining moves for the current amino acid. */ - while (!placed_amino && !remaining_moves.empty()) { - move = remaining_moves.back(); - remaining_moves.pop_back(); - - /* Place amino acid if valid and update stacks accordingly. */ - if (protein.is_valid(move) && !prune_branch(protein, max_length, - move, best_score)) { - protein.place_amino(move); - dfs_stack.push(remaining_moves); - prev_moves.push(move); - placed_amino = true; - } - } + /* Check if a more optimal conformation was found. */ + if (placed_amino && protein->get_cur_len() == max_length) { + score = protein->get_score(); - /* Backtrack if the current amino acid has no moves left. */ - while (!placed_amino && remaining_moves.empty() && - !dfs_stack.empty()) { - remaining_moves = dfs_stack.top(); - prev_move = prev_moves.top(); - dfs_stack.pop(); - prev_moves.pop(); - protein.remove_amino(prev_move); - } + if (score < best_score) { + best_score = score; + best_hash = protein->hash_fold(); + } + } - /* Check if there are no moves left. */ - if (remaining_moves.empty()) - break; + /* Reset move if new amino acid is placed. Pop old move when + * backtracking. Algorithm stops if stack filled with -dim - 1 moves. + */ + if (placed_amino && protein->get_cur_len() != max_length) { + move = dim; + } else { + move = -dim - 1; + + while (move == -dim - 1 && !dfs_stack.empty()) { + protein->remove_amino(); + move = dfs_stack.top(); + dfs_stack.pop(); } } + } while (move != -dim - 1 || !dfs_stack.empty()); - protein.set_hash(best_hash); + /* Set best found conformation and return protein. */ + protein->set_hash(best_hash); - return protein; - } + return protein; } diff --git a/prospr/core/src/depth_first_bnb.hpp b/prospr/core/src/depth_first_bnb.hpp index 7dfd716..64023da 100644 --- a/prospr/core/src/depth_first_bnb.hpp +++ b/prospr/core/src/depth_first_bnb.hpp @@ -1,6 +1,9 @@ /* File: depth_first_bnb.h * Description: Header file for a depth-first branch-and-bound search - * function. + * function. + * License: This file is licensed under the GNU LGPL V3 license by + * Okke van Eck (2020 - 2022). See the LICENSE file for the + * specifics. */ #ifndef DEPTH_FIRST_BNB_H @@ -12,6 +15,6 @@ /* A depth-first branch-and-bound search function for finding a minimum energy * conformation. */ -Protein depth_first_bnb(Protein protein); +Protein* depth_first_bnb(Protein* protein); #endif diff --git a/prospr/core/src/protein.cpp b/prospr/core/src/protein.cpp index 9ab7a34..7bc7c41 100644 --- a/prospr/core/src/protein.cpp +++ b/prospr/core/src/protein.cpp @@ -1,189 +1,315 @@ /* File: protein.cpp * Description: Source file for a protein object within the HP-model. + * License: This file is licensed under the GNU LGPL V3 license by + * Okke van Eck (2020 - 2022). See the LICENSE file for the + * specifics. */ #include "protein.hpp" #include #include +#include -Protein::Protein(std::string sequence, int dim) { +/* Construct a new Protein. */ +Protein::Protein(std::string sequence, int dim, std::string model, + std::map bond_values, bool bond_symmetry) { this->sequence = sequence; - space = {}; // TODO: Init Protein with first amino set at origin. + space = {}; cur_len = 0; this->dim = dim; last_move = 0; last_pos.assign(dim, 0); score = 0; - changes = 0; + solutions_checked = 0; + + /* Deduct what model to use, or apply custom one. */ + if (model == "HP") { + /* Store bond_values according to the HP-model. */ + std::map model_bonds = {{"HH", -1}}; + this->bond_values = model_bonds; + this->weighted_amino_acids = "H"; + } else if (model == "HPXN") { + /* Store bond_values according to the HPXN-model. */ + std::map model_bonds = {{"HH", -4}, {"PP", -1}, + {"PN", -1}, {"NN", 1}}; + this->bond_values = model_bonds; + this->weighted_amino_acids = "HPN"; + } else { + /* Store the given bond_values weights. */ + std::string weighted_amino_acids = ""; + std::string reversed_bond; + + /* Add amino acid to list of weighted if not added yet. */ + for (const auto &element : bond_values) { + /* Search all unique weighted amino acids. */ + for (char const &amino_acid: element.first) { + if (weighted_amino_acids.find(amino_acid) == std::string::npos) + weighted_amino_acids += amino_acid; + } + + /* For every bond, add symmetry value if not in map already. */ + if (bond_symmetry) { + reversed_bond = std::string(1, element.first[1]) + element.first[0]; + + /* Add symmetry value of the bond. */ + if (bond_values.count(reversed_bond) == 0) { + bond_values[reversed_bond] = element.second; + } + } + } + + this->bond_values = bond_values; + this->weighted_amino_acids = weighted_amino_acids; + } + + /* Create mapping from all weighted amino acids to their maximum achievable + * scores. This is used to create a vector of maximum achievable scores per + * index. + */ + std::map max_amino_weights; - /* Store all indices of the H-amino acid characters in hIdxs. */ - size_t pos = sequence.find("H", 0); + for (const auto &c : this->weighted_amino_acids) { + max_amino_weights[c] = 0; + } + + /* Store the highest achievable weight per amino acid. */ + for (const auto &element : this->bond_values) { + for (const auto &c : element.first) { + if (element.second < max_amino_weights[c] || + (max_amino_weights[c] == 0 && + element.second > max_amino_weights[c])) + max_amino_weights[c] = element.second; + } + } - while (pos != std::string::npos) { - h_idxs.push_back(pos); - pos = sequence.find("H", pos + 1); + /* Create AminoAcid objects for all amino acids. */ + for (std::string::size_type i = 0; i < sequence.size(); i++) { + AminoAcid* new_aa = new AminoAcid(sequence[i], (int)i, 0, 0); + amino_acids.push_back(new_aa); + this->max_weights.push_back(max_amino_weights[sequence[i]]); + } + + /* Place the first amino acid at the origin if there is one. */ + if (sequence.size() != 0) { + space[last_pos] = amino_acids[0]; + cur_len++; } } +/* Returns the Protein's sequence. */ std::string Protein::get_sequence() { return sequence; } +/* Returns the Protein's set maximum dimension. */ int Protein::get_dim() { return dim; } +/* Returns the Protein's set of bond links. */ +std::map Protein::get_bond_values() { + return bond_values; +} + +/* Returns the Protein's current length. */ int Protein::get_cur_len() { return cur_len; } +/* Returns the last performed move. */ int Protein::get_last_move() { return last_move; } +/* Returns the last position an amino acid was placed. */ std::vector Protein::get_last_pos() { return last_pos; } -std::vector Protein::get_amino(std::vector position) { - /* Return the amino acid and next direction at the given position or an - * empty std::vector if there is no amino acid at the given position. - */ - if (space.count(position)) +/* Returns the AminoAcid at the given position, or NULL if there is + * none. + */ +AminoAcid* Protein::get_amino(std::vector position) { + if (space.count(position)) return space.at(position); - else - return {}; + else + return NULL; } +/* Returns the Protein's current score. */ int Protein::get_score() { return score; } -int Protein::get_changes() { - return changes; +/* Returns the number of checked solutions. */ +int Protein::get_solutions_checked() { + return solutions_checked; +} + +/* Returns if the amino acid at the given index is weighted. */ +bool Protein::is_weighted(int index) { + return weighted_amino_acids.find(sequence[index]) != std::string::npos; } -std::vector Protein::get_h_idxs() { - return h_idxs; +/* Returns the weight created between two amino acids. */ +int Protein::get_weight(std::string aminos) { + std::map::iterator it = bond_values.find(aminos); + + if (it == bond_values.end()) { + return 0; + } else { + return it->second; + } } -bool Protein::is_hydro(int index) { - return find(h_idxs.begin(), h_idxs.end(), index) != h_idxs.end(); +/* Returns the vector with maximum achievable weights per amino acid. */ +std::vector Protein::get_max_weights() { + return max_weights; } +/* Reset all variables of a protein as if it was just initialized. */ void Protein::reset() { - /* Reset all variables of a protein as it was just initialized. */ space.clear(); - cur_len = 0; + cur_len = 1; last_pos.assign(dim, 0); last_move = 0; score = 0; - changes = 0; + solutions_checked = 0; + + space[last_pos] = amino_acids[0]; } +/* Reset only the conformation variables of a protein. */ void Protein::reset_conformation() { - /* Reset only the conformation variables of a protein. */ space.clear(); - cur_len = 0; + cur_len = 1; last_pos.assign(dim, 0); last_move = 0; score = 0; + + space[last_pos] = amino_acids[0]; } +/* Returns true if a move is valid, returns false otherwise. */ bool Protein::is_valid(int move) { - /* Returns True if a move does not cause overlap, returns False otherwise. - */ std::vector check_pos = last_pos; check_pos[abs(move) - 1] += move / abs(move); + /* Check if the placement causes overlap. */ if (space.count(check_pos) == 0) return true; else return false; } +/* Place the next amino acid and update the conformation accordingly. */ void Protein::place_amino(int move, bool track) { - /* Place amino acid and update score accordingly. */ - if (track) - changes++; + /* Check for illegal move. */ + if (move == 0) + throw std::runtime_error("Protein folded onto itself.."); - if (move != 0) { - space[last_pos][1] = move; - last_pos[abs(move) - 1] += move / abs(move); - } + space[last_pos]->set_next_move(move); + last_pos[abs(move) - 1] += move / abs(move); + /* Check for illegal folds. */ if (space.count(last_pos) > 0) throw std::runtime_error("Protein folded onto itself.."); + /* Place amino acid on new (valid) position. */ + space[last_pos] = amino_acids[cur_len]; + space[last_pos]->set_prev_move(move); + last_move = move; + /* Change score according to placement of the new amino. */ - if (move != 0 && is_hydro(cur_len)) - change_score(move, -1); + if (is_weighted(cur_len)) + _change_score(move, true); - space[last_pos] = std::vector{cur_len, 0}; - last_move = move; cur_len++; + + /* Update number of found solutions. */ + if (track && cur_len == (int)sequence.size()) { + solutions_checked++; + } } -// TODO: Change function to use the last_move attribute. -void Protein::remove_amino(int move) { - /* Change score according to removal of the last amino. */ +/* Remove last placed amino acid and change score accordingly. */ +void Protein::remove_amino() { + if (cur_len == 1) + throw std::runtime_error("Cannot remove the last amino acid at origin.."); + cur_len--; - if (move != 0 && is_hydro(cur_len)) - change_score(move, 1); + if (is_weighted(cur_len)) + _change_score(last_move, false); /* Remove the last amino. */ space.erase(last_pos); - last_pos[abs(move) - 1] -= move / abs(move); - space[last_pos][1] = 0; -} - -void Protein::change_score(int move, int weight) { - /* Change score according to the addition or removal of the given move. */ - std::vector moves; - - for (int i = -dim; i <= dim; i++) { - if (i != 0 and i != -move) - moves.push_back(i); - } - - std::vector cur_pos; - - for (auto &move: moves) { - cur_pos = last_pos; - cur_pos[abs(move) - 1] += move / abs(move); - - if (space.count(cur_pos) > 0 && is_hydro(space[cur_pos][0])) - score += weight; - } + last_pos[abs(last_move) - 1] -= last_move / abs(last_move); + space[last_pos]->set_next_move(0); + last_move = space[last_pos]->get_prev_move(); } +/* Hash and return the fold of the current conformation. */ std::vector Protein::hash_fold() { - /* Hash and return the fold of the current conformation. */ std::vector fold_hash; std::vector cur_pos(dim, 0); - std::vector item; + AminoAcid* cur_amino; + int next_move = 0; if (space.count(cur_pos) > 0) { - item = space.at(cur_pos); - - while (item[1] != 0) { - cur_pos[abs(item[1]) - 1] += item[1] / abs(item[1]); - fold_hash.push_back(item[1]); - item = space.at(cur_pos); + cur_amino = space.at(cur_pos); + next_move = cur_amino->get_next_move(); + + while (next_move != 0) { + cur_pos[abs(next_move) - 1] += next_move / abs(next_move); + fold_hash.push_back(next_move); + cur_amino = space.at(cur_pos); + next_move = cur_amino->get_next_move(); } } return fold_hash; } +/* Set the conformation to the given hash. */ void Protein::set_hash(std::vector fold_hash, bool track) { - /* Set the conformation to the given hash. */ reset_conformation(); - place_amino(0, track); for (auto &move: fold_hash) { place_amino(move, track); } } + +/* Change score according to the already performed addition or removal of the + * given move. This function is preferably only called when the altered amino + * acid is weighted. + * :placed is true if the move placed an amino, false otherwise. + */ +void Protein::_change_score(int move, bool placed) { + std::vector moves; + + for (int i = -dim; i <= dim; i++) { + if (i != 0 and i != -move) + moves.push_back(i); + } + + /* Initialize string with amino character for bond weight checking. */ + std::string aminos = std::string() + space[last_pos]->get_type(); + std::vector cur_pos; + + for (auto &move: moves) { + cur_pos = last_pos; + cur_pos[abs(move) - 1] += move / abs(move); + + /* Update score if placing the amino creates a bond. */ + if (space.count(cur_pos) > 0) { + /* get_weight() returns 0 if no bond is made. */ + if (placed) { + score += get_weight(aminos + space[cur_pos]->get_type()); + } else { + score -= get_weight(aminos + space[cur_pos]->get_type()); + } + } + } +} diff --git a/prospr/core/src/protein.hpp b/prospr/core/src/protein.hpp index f82ccb1..6e4aa55 100644 --- a/prospr/core/src/protein.hpp +++ b/prospr/core/src/protein.hpp @@ -1,48 +1,103 @@ /* File: protein.h * Description: Header file for a protein object within the HP-model. + * License: This file is licensed under the GNU LGPL V3 license by + * Okke van Eck (2020 - 2022). See the LICENSE file for the + * specifics. */ #ifndef PROTEIN_H #define PROTEIN_H -#include +#include "amino_acid.hpp" +#include #include #include class Protein { public: - Protein(std::string sequence, int dim=2); + /* Construct a new Protein. */ + Protein(std::string sequence, int dim=2, std::string model="HP", + std::map bond_values={}, + bool bond_symmetry=true); + + /* Returns the Protein's sequence. */ std::string get_sequence(); + + /* Returns the Protein's set maximum dimension. */ int get_dim(); + + /* Returns the Protein's set of bond links. */ + std::map get_bond_values(); + + /* Returns the Protein's current length. */ int get_cur_len(); + + /* Returns the last performed move. */ int get_last_move(); + + /* Returns the last position an amino acid was placed. */ std::vector get_last_pos(); - std::vector get_amino(std::vector position); + + /* Returns the AminoAcid at the given position, or NULL if there is + * none. + */ + AminoAcid* get_amino(std::vector position); + + /* Returns the Protein's current score. */ int get_score(); - int get_changes(); - std::vector get_h_idxs(); - bool is_hydro(int index); + + /* Returns the number of performed changes. */ + int get_solutions_checked(); + + /* Returns if the amino acid at the given index is weighted. */ + bool is_weighted(int index); + + /* Returns the weight created between two amino acids. */ + int get_weight(std::string aminos); + + /* Returns the vector with maximum achievable weights per amino acid. */ + std::vector get_max_weights(); + + /* Reset all variables of a protein as if it was just initialized. */ void reset(); + + /* Reset only the conformation variables of a protein. */ void reset_conformation(); + + /* Returns true if a move is valid, returns false otherwise. */ bool is_valid(int move); + + /* Place the next amino acid and update the conformation accordingly. */ void place_amino(int move, bool track=true); - // TODO: Change function to use the last_move attribute. - void remove_amino(int move); - void change_score(int move, int weight); + + /* Remove last placed amino acid and change score accordingly. */ + void remove_amino(); + + /* Hash and return the fold of the current conformation. */ std::vector hash_fold(); + + /* Set the conformation to the given hash. */ void set_hash(std::vector fold_hash, bool track=false); private: std::string sequence; - std::vector h_idxs; - std::map, std::vector> space; + std::map, AminoAcid*> space; int cur_len; int dim; + std::map bond_values; + std::string weighted_amino_acids; + std::vector max_weights; int last_move; std::vector last_pos; int score; - int changes; + int solutions_checked; + std::vector amino_acids; + + /* Change score according to the already performed addition or removal of the + * given move. + */ + void _change_score(int move, bool placed); }; #endif diff --git a/prospr/core/tests/run_tests.sh b/prospr/core/tests/run_tests.sh new file mode 100755 index 0000000..ed39a4e --- /dev/null +++ b/prospr/core/tests/run_tests.sh @@ -0,0 +1,119 @@ +#!/usr/bin/env bash +# File: run_all_tests.sh +# Description: This bash file tests the core functionalities without +# building the Python interfaces. +# License: This file is licensed under the GNU LGPL V3 license by +# Okke van Eck (2020 - 2022). See the LICENSE file for the +# specifics. + +set -e + +SCRIPT_DIR=$( cd -- "$( dirname -- "${BASH_SOURCE[0]}" )" &> /dev/null && pwd ) +CFLAGS="-O3 -Wall -std=c++11" +DEBUG="" + + +# Test amino_acid functionality. +test_amino_acid() { + echo -e "\n~ Testing amino_acid.." + # shellcheck disable=SC2086 + c++ $CFLAGS -o test_amino_acid test_amino_acid.cpp ../src/amino_acid.cpp + + echo "~ Compilation successful, running the tests.." + $DEBUG ./test_amino_acid || true + rm test_amino_acid + echo -e "~ Done" +} + +# Test protein functionality. +test_protein() { + echo -e "\n~ Testing protein.." + # shellcheck disable=SC2086 + c++ $CFLAGS -o test_protein test_protein.cpp ../src/protein.cpp ../src/amino_acid.cpp + + echo "~ Compilation successful, running the tests.." + $DEBUG ./test_protein || true + rm test_protein + echo -e "~ Done" +} + +# Test depth_first functionality. +test_depth_first() { + echo -e "\n~ Testing depth_first.." + # shellcheck disable=SC2086 + c++ $CFLAGS -o test_algorithms test_algorithms.cpp ../src/depth_first.cpp ../src/depth_first_bnb.cpp ../src/protein.cpp ../src/amino_acid.cpp + + echo "~ Compilation successful, running the tests.." + $DEBUG ./test_algorithms depth_first + + rm test_algorithms + echo -e "~ Done" +} + +# Test depth_first functionality. +test_depth_first_bnb() { + echo -e "\n~ Testing depth_first_bnb.." + # shellcheck disable=SC2086 + c++ $CFLAGS -o test_algorithms test_algorithms.cpp ../src/depth_first.cpp ../src/depth_first_bnb.cpp ../src/protein.cpp ../src/amino_acid.cpp + + echo "~ Compilation successful, running the tests.." + $DEBUG ./test_algorithms depth_first_bnb + + rm test_algorithms + echo -e "~ Done" +} + +# Test all modules. +test_all() { + test_amino_acid + test_protein + test_depth_first + test_depth_first_bnb +} + +# Main entry point of the script. +main() { + # Move console into test folder. + cd "$SCRIPT_DIR" || exit 1 + + # Determine if code needs to be debugged using gdb. + if [[ $# -eq 2 ]] && [ "$2" == "debug" ]; then + DEBUG="gdb" + fi + + # Determine what module to test, default to all modules. + if [[ $# -ne 1 ]]; then + echo "~ Module: all" + test_all + else + case "$1" in + # Only test amino_acid. + "amino_acid") + echo "~ Module: amino_acid" + test_amino_acid + ;; + # Only test protein. + "protein") + echo "~ Module: protein" + test_protein + ;; + # Only test depth_first. + "depth_first") + echo "~ Module: depth_first" + test_depth_first + ;; + # Only test depth_first_bnb. + "depth_first_bnb") + echo "~ Module: depth_first_bnb" + test_depth_first_bnb + ;; + # Default to test all. + *) + echo "~ Module: all" + test_all + ;; + esac + fi +} + +main "$@" diff --git a/prospr/core/tests/test_algorithms.cpp b/prospr/core/tests/test_algorithms.cpp new file mode 100644 index 0000000..cf676d1 --- /dev/null +++ b/prospr/core/tests/test_algorithms.cpp @@ -0,0 +1,69 @@ +/* File: test_protein.cpp + * Description: Source file for testing the functionality of protein. + * Expects that the following modules work: + * - amino_acid. + * License: This file is licensed under the GNU LGPL V3 license by + * Okke van Eck (2020 - 2022). See the LICENSE file for the + * specifics. + */ + +#include +#include +#include +#include "../src/protein.hpp" +#include "../src/depth_first.hpp" +#include "../src/depth_first_bnb.hpp" + + +/* Test functionality of depth_first. */ +void test_depth_first() { + /* Check if 2D solutions are found correctly. */ + Protein* protein = new Protein("PHPHPHPPH", 2, "HP"); + protein = depth_first(protein); + assert (protein->get_score() == -3); + std::cout << "\t2D Protein solution scores matches.\n"; + + /* Check if 3D solutions are found correctly. */ + protein = new Protein("HPPHPHPHPH", 3, "HP"); + protein = depth_first(protein); + assert (protein->get_score() == -4); + std::cout << "\t3D Protein solution scores matches.\n"; +} + +/* Test functionality of depth_first_bnb. */ +void test_depth_first_bnb() { + /* Check if 2D solutions are found correctly. */ + Protein* protein = new Protein("PHPHPHPPH", 2, "HP"); + protein = depth_first_bnb(protein); + assert (protein->get_score() == -3); + std::cout << "\t2D Protein solution scores matches.\n"; + + /* Check if 3D solutions are found correctly. */ + protein = new Protein("HPPHPHPHPH", 3, "HP"); + protein = depth_first_bnb(protein); + assert (protein->get_score() == -4); + std::cout << "\t3D Protein solution scores matches.\n"; +} + +/* Test functionality of all algorithms. */ +void run_all() { + test_depth_first(); + test_depth_first_bnb(); +} + +int main(int argc, char* argv[]) { + /* Determine what algorithms to test. */ + if (argc == 1) { + /* No extra arguments, so testing all algorithms. */ + std::cout << "\tTesting all algorithms..\n"; + run_all(); + } else if (strcmp(argv[1], "depth_first") == 0) { + test_depth_first(); + } else if (strcmp(argv[1], "depth_first_bnb") == 0) { + test_depth_first_bnb(); + } else { + std::cout << "\tSpecific algorithm not detected..\n"; + } + + return 0; +} diff --git a/prospr/core/tests/test_amino_acid.cpp b/prospr/core/tests/test_amino_acid.cpp new file mode 100644 index 0000000..6560291 --- /dev/null +++ b/prospr/core/tests/test_amino_acid.cpp @@ -0,0 +1,43 @@ +/* File: test_amino_acid.cpp + * Description: Source file for testing the functionality of amino_acid. + * License: This file is licensed under the GNU LGPL V3 license by + * Okke van Eck (2020 - 2022). See the LICENSE file for the + * specifics. + */ + +#include +#include +#include "../src/amino_acid.hpp" + + +int main(int argc, char* argv[]) { + /* Test creation of AminoAcid. */ + AminoAcid* new_aa = new AminoAcid('H', 0, 0, 0); + std::cout << "\tAminoAcid creation successful.\n"; + + /* Test getters. */ + char type = new_aa->get_type(); + assert (type == 'H'); + + int idx = new_aa->get_index(); + assert (idx == 0); + + int prev_move = new_aa->get_prev_move(); + assert (prev_move == 0); + + int next_move = new_aa->get_next_move(); + assert (next_move == 0); + std::cout << "\tAminoAcid getters check successful.\n"; + + /* Test setters. */ + new_aa->set_prev_move(1); + prev_move = new_aa->get_prev_move(); + assert (prev_move == 1); + + new_aa->set_next_move(1); + next_move = new_aa->get_next_move(); + assert (next_move == 1); + std::cout << "\tAminoAcid setters check successful.\n"; + + return 0; +} diff --git a/prospr/core/tests/test_protein.cpp b/prospr/core/tests/test_protein.cpp new file mode 100644 index 0000000..e9278f6 --- /dev/null +++ b/prospr/core/tests/test_protein.cpp @@ -0,0 +1,179 @@ +/* File: test_protein.cpp + * Description: Source file for testing the functionality of protein. + * Expects that the following modules work: + * - amino_acid. + * License: This file is licensed under the GNU LGPL V3 license by + * Okke van Eck (2020 - 2022). See the LICENSE file for the + * specifics. + */ + +#include +#include +#include "../src/protein.hpp" + + +/* Perform assertion checks for newly generated Protein. */ +void assert_2d_protein_generation(Protein* protein, + std::map model_bonds, + std::vector max_weights) { + /* Test getters without arguments. */ + std::string sequence = protein->get_sequence(); + assert (sequence.compare("HPPHPPHH") == 0); + + int dim = protein->get_dim(); + assert (dim == 2); + + std::map bond_values = protein->get_bond_values(); + assert (bond_values == model_bonds); + + int length = protein->get_cur_len(); + assert (length == 1); + + int last_move = protein->get_last_move(); + assert (last_move == 0); + + std::vector last_pos = protein->get_last_pos(); + assert (last_pos == std::vector(dim, 0)); + + int score = protein->get_score(); + assert (score == 0); + + int solutions_checked = protein->get_solutions_checked(); + assert (solutions_checked == 0); + + std::vector mweights = protein->get_max_weights(); + assert (mweights == max_weights); + + /* Test getters with arguments. */ + bool weighted = protein->is_weighted(0); + assert (weighted == true); + + /* Only test for non-weighted P value in case of HP-model tests. */ + std::map hp_model_bonds = {{"HH", -1}}; + if (bond_values == hp_model_bonds) { + weighted = protein->is_weighted(1); + assert (weighted == false); + } + + for (const auto &element : model_bonds) { + assert (protein->get_weight(element.first) == element.second); + } +} + +/* Test different Protein generation options. */ +void test_protein_generation() { + /* Check HP-model Protein generation. */ + Protein* protein = new Protein("HPPHPPHH", 2, "HP"); + assert_2d_protein_generation(protein, {{"HH", -1}}, + std::vector{-1, 0, 0, -1, 0, 0, -1, -1}); + std::cout << "\tHP-model generation successful.\n"; + + /* Check HPXN-model Protein generation. */ + protein = new Protein("HPPHPPHH", 2, "HPXN"); + assert_2d_protein_generation(protein, + {{"HH", -4}, {"PP", -1}, {"PN", -1}, + {"NN", 1}}, + std::vector{-4, -1, -1, -4, -1, -1, -4, + -4}); + std::cout << "\tHPXN-model generation successful.\n"; + + /* Check custom model Protein generation. */ + protein = new Protein("HPPHPPHH", 2, "", {{"HH", -4}, {"HP", -2}}); + assert_2d_protein_generation(protein, + {{"HH", -4}, {"HP", -2}, {"PH", -2}}, + std::vector{-4, -2, -2, -4, -2, -2, -4, + -4}); + std::cout << "\tCustom model generation successful.\n"; + + /* Check custom model Protein generation with symmetry option. */ + protein = new Protein("HPPHPPHH", 2, "", {{"HH", -4}, {"HP", -2}}, false); + assert_2d_protein_generation(protein, {{"HH", -4}, {"HP", -2}}, + std::vector{-4, -2, -2, -4, -2, -2, -4, + -4}); + std::cout << "\tCustom non-symmetry model generation successful.\n"; +} + +/* Test Protein functionality in 2D space. */ +void test_2d_protein() { + Protein* protein = new Protein("HPPHPPHH", 2, "HP"); + std::vector moves = std::vector{1, 2, -1, -1, -2}; + std::vector scores = std::vector{0, 0, -1, -1, -1}; + std::vector performed_moves; + + /* Perform predetermined moves and assert correctness of the Protein. */ + for (unsigned int i = 0; i < moves.size(); i++) { + protein->place_amino(moves[i]); + performed_moves = std::vector(moves.begin(), + moves.begin() + i + 1); + + assert (protein->hash_fold() == performed_moves); + assert (protein->get_cur_len() == (int)performed_moves.size() + 1); + assert (protein->get_last_move() == moves[i]); + assert (protein->get_score() == scores[i]); + } + + /* Make sure an amino acid was placed. */ + std::vector amino_pos = std::vector(protein->get_dim() - 1, 0); + amino_pos.push_back(1); + AminoAcid* amino = protein->get_amino(amino_pos); + assert (amino != NULL); + + /* Test removing amino acids. */ + for (unsigned int i = 0; i < moves.size(); i++) { + protein->remove_amino(); + assert (protein->get_cur_len() == (int)(moves.size() - i)); + } + + assert (protein->get_score() == 0); + + std::cout << "\t2D Protein movements work.\n"; +} + +/* Test Protein functionality in 3D space. */ +void test_3d_protein() { + Protein* protein = new Protein("HPPHPPHH", 3, "HP"); + std::vector moves = std::vector{1, 2, -1, 3, -2, -1, -3}; + std::vector scores = std::vector{0, 0, -1, -1, -1, -1, -2}; + std::vector performed_moves; + + /* Perform predetermined moves and assert correctness of the Protein. */ + for (unsigned int i = 0; i < moves.size(); i++) { + protein->place_amino(moves[i]); + performed_moves = std::vector(moves.begin(), + moves.begin() + i + 1); + + assert (protein->hash_fold() == performed_moves); + assert (protein->get_cur_len() == (int)performed_moves.size() + 1); + assert (protein->get_last_move() == moves[i]); + assert (protein->get_score() == scores[i]); + } + + /* Make sure an amino was placed. */ + std::vector amino_pos = std::vector(protein->get_dim() - 1, 0); + amino_pos.push_back(1); + AminoAcid* amino = protein->get_amino(amino_pos); + assert (amino != NULL); + + /* Test removing amino acids. */ + for (unsigned int i = 0; i < moves.size(); i++) { + protein->remove_amino(); + assert (protein->get_cur_len() == (int)(moves.size() - i)); + } + + assert (protein->get_score() == 0); + + std::cout << "\t3D Protein movements work.\n"; +} + +int main(int argc, char* argv[]) { + /* Test different Protein generation options. */ + test_protein_generation(); + + /* Test Protein in a 2D space. */ + test_2d_protein(); + + /* Test Protein in a 3D space. */ + test_3d_protein(); + + return 0; +} diff --git a/prospr/datasets.py b/prospr/datasets.py index d24816a..eafaba3 100644 --- a/prospr/datasets.py +++ b/prospr/datasets.py @@ -2,6 +2,9 @@ """ File: vanEck.py Description: This file contains functions for loading datasets. +License: This file is licensed under the GNU LGPL V3 license by + Okke van Eck (2020 - 2022). See the LICENSE file for the + specifics. """ import pkg_resources diff --git a/prospr/helpers.py b/prospr/helpers.py index ffbae6d..1766943 100644 --- a/prospr/helpers.py +++ b/prospr/helpers.py @@ -2,6 +2,9 @@ """ File: helpers.py Description: This file contains helper functions for a Protein instance. +License: This file is licensed under the GNU LGPL V3 license by + Okke van Eck (2020 - 2022). See the LICENSE file for the + specifics. """ import numpy as np @@ -13,7 +16,9 @@ def get_scoring_aminos(protein): """ score_pos = {} cur_pos = [0 for _ in range(protein.dim)] - idx, next_dir = protein.get_amino(cur_pos) + amino_acid = protein.get_amino(cur_pos) + idx = amino_acid.index + next_dir = amino_acid.next_move # Store origin if it may score points. if protein.is_hydro(idx): @@ -22,7 +27,9 @@ def get_scoring_aminos(protein): while next_dir != 0: # Compute position of next amino and get its amino and fold. cur_pos[abs(next_dir) - 1] += next_dir // abs(next_dir) - idx, fold = protein.get_amino(cur_pos) + amino_acid = protein.get_amino(cur_pos) + idx = amino_acid.index + fold = amino_acid.next_move # Store previous directions for checking existing connections. prev_dir = -next_dir @@ -30,8 +37,9 @@ def get_scoring_aminos(protein): # Save amino if it may score points. if protein.is_hydro(idx): - score_pos[tuple(cur_pos)] = np.array([prev_dir, next_dir], - dtype=np.int64) + score_pos[tuple(cur_pos)] = np.array( + [prev_dir, next_dir], dtype=np.int64 + ) return score_pos @@ -58,8 +66,9 @@ def get_scoring_pairs(protein): other_pos[move - 1] += 1 if tuple(other_pos) in score_aminos: - new_pair = np.array([[pos, tuple(other_pos)]], - dtype=np.int64) + new_pair = np.array( + [[pos, tuple(other_pos)]], dtype=np.int64 + ) pairs = np.vstack((pairs, new_pair)) other_pos[move - 1] -= 1 @@ -75,7 +84,7 @@ def get_ordered_positions(protein): """ # Fetch done moves and the aminos used so far. moves = protein.hash_fold() - aminos = protein.sequence[:len(moves) + 1] + aminos = protein.sequence[: len(moves) + 1] # Setup storage of the amino positions. cur_pos = np.array([0 for _ in range(protein.dim)], dtype=np.int64) diff --git a/prospr/visualize.py b/prospr/visualize.py index 3de646d..ea7e09d 100644 --- a/prospr/visualize.py +++ b/prospr/visualize.py @@ -1,7 +1,11 @@ #!/usr/bin/env python3 """ File: visualize.py -Description: This file contains functions for visualizing a Protein instance. +Description: This file contains functions for visualizing a Protein + instance. +License: This file is licensed under the GNU LGPL V3 license by + Okke van Eck (2020 - 2022). See the LICENSE file for the + specifics. """ from .helpers import get_ordered_positions, get_scoring_pairs @@ -20,22 +24,39 @@ def _plot_protein_2d(protein, ax): :param ax: """ # Setup dataframe containing the data and set types for the coordinates. - df = pd.DataFrame(get_ordered_positions(protein), - columns=["x", "y", "Type"]) + df = pd.DataFrame( + get_ordered_positions(protein), columns=["x", "y", "Type"] + ) df = df.astype({"x": "int32", "y": "int32"}) ax.plot(df["x"], df["y"], color="black", alpha=0.65, zorder=1) - sns.scatterplot(x="x", y="y", data=df, hue="Type", hue_order=["H", "P"], - style="Type", markers={"H": "o", "P": "s"}, - palette={"H": "royalblue", "P": "orange"}, - s=80, zorder=2, ax=ax) + sns.scatterplot( + x="x", + y="y", + data=df, + hue="Type", + hue_order=["H", "P"], + style="Type", + markers={"H": "o", "P": "s"}, + palette={"H": "royalblue", "P": "orange"}, + s=80, + zorder=2, + ax=ax, + ) # Plot dotted lines between the aminos that increase the stability. pairs = get_scoring_pairs(protein) for pos1, pos2 in pairs: - ax.plot([pos1[0], pos2[0]], [pos1[1], pos2[1]], linestyle=":", - color="indianred", alpha=0.9, zorder=1, lw=1.5) + ax.plot( + [pos1[0], pos2[0]], + [pos1[1], pos2[1]], + linestyle=":", + color="indianred", + alpha=0.9, + zorder=1, + lw=1.5, + ) # Set axis labels. ax.set_title(f"2D conformation with {protein.score} energy") @@ -46,8 +67,15 @@ def _plot_protein_2d(protein, ax): # Remove title from legend and add item for bonds. handles, labels = ax.get_legend_handles_labels() - score_patch = Line2D([], [], color="indianred", linestyle=":", alpha=0.9, - label="Contact", lw=1.5) + score_patch = Line2D( + [], + [], + color="indianred", + linestyle=":", + alpha=0.9, + label="Contact", + lw=1.5, + ) handles.append(score_patch) labels.append(score_patch.get_label()) ax.legend(handles=handles, labels=labels) @@ -60,8 +88,9 @@ def _plot_protein_3d(protein, ax): :param ax: """ # Setup dataframe containing the data and set types for the coordinates. - df = pd.DataFrame(get_ordered_positions(protein), - columns=["x", "y", "z", "Type"]) + df = pd.DataFrame( + get_ordered_positions(protein), columns=["x", "y", "z", "Type"] + ) df = df.astype({"x": "int32", "y": "int32", "z": "int32"}) # Split dataframe on amino acid type. @@ -69,18 +98,42 @@ def _plot_protein_3d(protein, ax): df_P = df.loc[df["Type"] == "P"] # Plot the aminos connected with an opaque line. - ax.scatter(df_H["x"], df_H["y"], df_H["z"], c="royalblue", marker="o", - depthshade=False, s=60, label="H") - ax.scatter(df_P["x"], df_P["y"], df_P["z"], c="orange", marker="s", - depthshade=False, s=60, label="P") + ax.scatter( + df_H["x"], + df_H["y"], + df_H["z"], + c="royalblue", + marker="o", + depthshade=False, + s=60, + label="H", + ) + ax.scatter( + df_P["x"], + df_P["y"], + df_P["z"], + c="orange", + marker="s", + depthshade=False, + s=60, + label="P", + ) ax.plot(df["x"], df["y"], df["z"], color="black", alpha=0.65, zorder=1) # Plot dotted lines between the aminos that increase the stability. pairs = get_scoring_pairs(protein) for pos1, pos2 in pairs: - ax.plot([pos1[0], pos2[0]], [pos1[1], pos2[1]], [pos1[2], pos2[2]], - linestyle=":", color="indianred", alpha=0.9, zorder=1, lw=1.5) + ax.plot( + [pos1[0], pos2[0]], + [pos1[1], pos2[1]], + [pos1[2], pos2[2]], + linestyle=":", + color="indianred", + alpha=0.9, + zorder=1, + lw=1.5, + ) # Set axis labels and tics. ax.set_title(f"3D conformation with {protein.score} energy") @@ -93,8 +146,15 @@ def _plot_protein_3d(protein, ax): # Remove title from legend and add item for bonds. handles, labels = ax.get_legend_handles_labels() - score_patch = Line2D([], [], color="indianred", linestyle=":", alpha=0.9, - label="Contact", lw=1.5) + score_patch = Line2D( + [], + [], + color="indianred", + linestyle=":", + alpha=0.9, + label="Contact", + lw=1.5, + ) handles.append(score_patch) labels.append(score_patch.get_label()) ax.legend(handles=handles, labels=labels) @@ -116,7 +176,9 @@ def plot_protein(protein): ax = fig.gca(projection="3d") _plot_protein_3d(protein, ax) else: - raise RuntimeError(f"Cannot plot the structure of a protein with " - f"dimension '{protein.dim}'") + raise RuntimeError( + f"Cannot plot the structure of a protein with " + f"dimension '{protein.dim}'" + ) plt.show() diff --git a/pyproject.toml b/pyproject.toml index 92c38c1..b1b10f4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,5 +1,5 @@ [project] -requires-python = ">=3.6" +requires-python = ">=3.9" [build-system] requires = [ @@ -11,3 +11,6 @@ build-backend = "setuptools.build_meta" [tool.black] line-length = 79 + +[tool.pytest] +minversion = 6.2 diff --git a/requirements.txt b/requirements.txt index 4a64246..ff77281 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,9 +1,12 @@ -matplotlib==3.3.0 -numpy==1.19.0 -pandas==1.0.5 -pybind11==2.6.2 -pre-commit==2.11.1 +matplotlib==3.5.3 +numpy==1.23.2 +pandas==1.4.4 +pre-commit==2.20.0 +pybind11==2.10.0 +pytest==7.1.3 +pytest-order==1.0.1 seaborn==0.10.1 setuptools>=49.2.0 +sphinx==3.5.4 twine>=3.2.0 wheel>=0.34.2 diff --git a/setup.py b/setup.py index 75f4e64..fff2613 100644 --- a/setup.py +++ b/setup.py @@ -3,13 +3,16 @@ File: setup.py Description: This file contains the setup required for distributing the package on PyPi.org. +License: This file is licensed under the GNU LGPL V3 license by + Okke van Eck (2020 - 2022). See the LICENSE file for the + specifics. """ import os from setuptools import setup from pybind11.setup_helpers import Pybind11Extension, build_ext -__version__ = "0.2a2" +__version__ = "0.2a3" # Define core module extension. ext_modules = [ diff --git a/tests/core/test_depth_first.py b/tests/core/test_depth_first.py new file mode 100644 index 0000000..184a86b --- /dev/null +++ b/tests/core/test_depth_first.py @@ -0,0 +1,37 @@ +#!/usr/bin/env python3 +""" +File: test_depth_first.py +Description: This file contains the pytest tests for the depth_first search + core code. +""" + +from prospr import Protein, depth_first +import pytest + + +@pytest.fixture() +def protein_2d(): + return Protein("PHPHPHPPH", 2, model="HP") + + +@pytest.fixture() +def protein_3d(): + return Protein("HPPHPHPHPH", 3, model="HP") + + +# @pytest.mark.order(after="test_protein.TestProtein") +@pytest.mark.order(order=2) +class TestDepthFirst: + def test_protein_2d_depth_first(self, protein_2d): + """ + Test if a 2D protein is folded correctly using depth_first search. + """ + p = depth_first(protein_2d) + assert p.score == -3 + + def test_protein_3d_depth_first(self, protein_3d): + """ + Test if a 3D protein is folded correctly using depth_first search. + """ + p = depth_first(protein_3d) + assert p.score == -4 diff --git a/tests/core/test_depth_first_bnb.py b/tests/core/test_depth_first_bnb.py new file mode 100644 index 0000000..b715786 --- /dev/null +++ b/tests/core/test_depth_first_bnb.py @@ -0,0 +1,37 @@ +#!/usr/bin/env python3 +""" +File: test_depth_first_bnb.py +Description: This file contains the pytest tests for the depth_first_bnb + search core code. +""" + +from prospr import Protein, depth_first_bnb +import pytest + + +@pytest.fixture() +def protein_2d(): + return Protein("PHPHPHPPH", 2, model="HP") + + +@pytest.fixture() +def protein_3d(): + return Protein("HPPHPHPHPH", 3, model="HP") + + +# @pytest.mark.order(after="test_protein.TestProtein") +@pytest.mark.order(order=2) +class TestDepthFirstBnB: + def test_protein_2d_depth_first_bnb(self, protein_2d): + """ + Test if a 2D protein is folded correctly using depth_first_bnb search. + """ + p = depth_first_bnb(protein_2d) + assert p.score == -3 + + def test_protein_3d_depth_first_bnb(self, protein_3d): + """ + Test if a 3D protein is folded correctly using depth_first_bnb search. + """ + p = depth_first_bnb(protein_3d) + assert p.score == -4 diff --git a/tests/core/test_protein.py b/tests/core/test_protein.py new file mode 100644 index 0000000..3896c70 --- /dev/null +++ b/tests/core/test_protein.py @@ -0,0 +1,90 @@ +#!/usr/bin/env python3 +""" +File: test_protein.py +Description: This file contains the pytest tests for the Protein core code. +""" + +from prospr import Protein +import pytest + + +@pytest.fixture() +def protein_2d(): + return Protein("HPPHPPHH", dim=2, model="HP") + + +@pytest.fixture() +def protein_3d(): + return Protein("HPPHPPHH", dim=3, model="HP") + + +@pytest.mark.order(order=1) +class TestProtein: + def test_protein_2d_generation(self, protein_2d): + """Test if a 2D protein is generated correctly.""" + assert protein_2d.sequence == "HPPHPPHH" + assert protein_2d.dim == 2 + assert protein_2d.bond_values == {"HH": -1} + assert protein_2d.cur_len == 1 + assert protein_2d.last_move == 0 + assert protein_2d.last_pos == [0, 0] + assert protein_2d.score == 0 + assert protein_2d.solutions_checked == 0 + + def test_protein_3d_generation(self, protein_3d): + """Test if a 3D protein is generated correctly.""" + assert protein_3d.sequence == "HPPHPPHH" + assert protein_3d.dim == 3 + assert protein_3d.bond_values == {"HH": -1} + assert protein_3d.cur_len == 1 + assert protein_3d.last_move == 0 + assert protein_3d.last_pos == [0, 0, 0] + assert protein_3d.score == 0 + assert protein_3d.solutions_checked == 0 + + def test_protein_2d_place_moves(self, protein_2d): + """Test if a 2D protein can move in all directions.""" + assert protein_2d.cur_len == 1 + moves = [1, 2, -1, -1, -2] + scores = [0, 0, -1, -1, -1] + + for i, m in enumerate(moves): + protein_2d.place_amino(m) + assert protein_2d.hash_fold() == moves[: i + 1] + assert protein_2d.cur_len == len(moves[: i + 1]) + 1 + assert protein_2d.last_move == m + assert protein_2d.score == scores[i] + + def test_protein_3d_place_moves(self, protein_3d): + """Test if a 3D protein can move in all directions.""" + assert protein_3d.cur_len == 1 + moves = [1, 2, -1, 3, -2, -1, -3] + scores = [0, 0, -1, -1, -1, -1, -2] + + for i, m in enumerate(moves): + protein_3d.place_amino(m) + assert protein_3d.hash_fold() == moves[: i + 1] + assert protein_3d.cur_len == len(moves[: i + 1]) + 1 + assert protein_3d.last_move == m + assert protein_3d.score == scores[i] + + def test_protein_2d_undo_moves(self, protein_2d): + """Test if a 2D protein can remove amino acids in all directions.""" + print(protein_2d.hash_fold()) + moves = [1, 2, -1, -1, -2] + + for m in moves: + protein_2d.place_amino(m) + + for _ in range(len(moves)): + protein_2d.remove_amino() + + def test_protein_3d_undo_moves(self, protein_3d): + """Test if a 3D protein can remove amino acids in all directions.""" + moves = [1, 2, -1, 3, -2, -1, -3] + + for m in moves: + protein_3d.place_amino(m) + + for _ in range(len(moves)): + protein_3d.remove_amino()

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