diff --git a/.codecov.yml b/.codecov.yml new file mode 100644 index 00000000..b5bd3bf7 --- /dev/null +++ b/.codecov.yml @@ -0,0 +1,11 @@ +comment: + layout: "reach, diff, flags, files" + behavior: default + require_changes: false # if true: only post the comment if coverage changes + require_base: no # [yes :: must have a base report to post] + require_head: yes # [yes :: must have a head report to post] + branches: # branch names that can post comment + - "main" +ignore: + - "msibi/tests" + - "setup.py" diff --git a/.coveragerc b/.coveragerc deleted file mode 100644 index e5893b41..00000000 --- a/.coveragerc +++ /dev/null @@ -1,8 +0,0 @@ -[report] -omit = */tutorials/* -exclude_lines = - pragma: no cover - - # Don't complain if non-runnable code isn't run: - if 0: - if __name__ == .__main__.: diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml new file mode 100644 index 00000000..f60cfdab --- /dev/null +++ b/.github/workflows/CI.yaml @@ -0,0 +1,80 @@ +name: CI + +on: + push: + branches: + - "main" + pull_request: + branches: + - "main" + schedule: + - cron: "0 0 * * *" + +jobs: + test: + if: github.event.pull_request.draft == false + name: MSIBI Tests (python) + runs-on: ${{ matrix.os }} + strategy: + fail-fast: false + matrix: + os: [ubuntu-latest] + python-version: ["3.10", "3.11", "3.12"] + + defaults: + run: + shell: bash -l {0} + + steps: + - uses: actions/checkout@v4 + name: Checkout Branch / Pull Request + + - name: Install Mamba + uses: mamba-org/setup-micromamba@v1 + with: + environment-file: environment-dev.yml + create-args: >- + python=${{ matrix.python-version }} + + - name: Install Package + run: python -m pip install -e . + + - name: Test (OS -> ${{ matrix.os }} / Python -> ${{ matrix.python-version }}) + run: python -m pytest -v --cov=msibi --cov-report=xml --cov-append --cov-config=setup.cfg --color yes --pyargs msibi + + - name: Upload Coverage Report + uses: codecov/codecov-action@v4 + with: + name: MSIBI-Coverage + verbose: true + + arch-test: + if: github.event.pull_request.draft == false + name: MSIBI Tests (arch) + runs-on: ${{ matrix.os }} + strategy: + fail-fast: false + matrix: + os: [macOS-latest, macOS-13, ubuntu-latest] + python-version: ["3.12"] + + defaults: + run: + shell: bash -l {0} + + steps: + - uses: actions/checkout@v4 + name: Checkout Branch / Pull Request + + - name: Install Mamba + uses: mamba-org/setup-micromamba@v1 + with: + environment-file: environment-dev.yml + create-args: >- + python=${{ matrix.python-version }} + + - name: Install Package + run: python -m pip install -e . + + - name: Test (OS -> ${{ matrix.os }} / Python -> ${{ matrix.python-version }}) + run: python -m pytest -v --color yes --pyargs msibi diff --git a/.github/workflows/codeql.yml b/.github/workflows/codeql.yml new file mode 100644 index 00000000..eb1c94b3 --- /dev/null +++ b/.github/workflows/codeql.yml @@ -0,0 +1,41 @@ +name: "CodeQL" + +on: + push: + branches: [ "main" ] + pull_request: + branches: [ "main" ] + schedule: + - cron: "50 6 * * 0" + +jobs: + analyze: + name: Analyze + runs-on: ubuntu-latest + permissions: + actions: read + contents: read + security-events: write + + strategy: + fail-fast: false + matrix: + language: [ python ] + + steps: + - name: Checkout + uses: actions/checkout@v4 + + - name: Initialize CodeQL + uses: github/codeql-action/init@v2 + with: + languages: ${{ matrix.language }} + queries: +security-and-quality + + - name: Autobuild + uses: github/codeql-action/autobuild@v2 + + - name: Perform CodeQL Analysis + uses: github/codeql-action/analyze@v2 + with: + category: "/language:${{ matrix.language }}" diff --git a/.gitignore b/.gitignore index 9e322506..1a664260 100644 --- a/.gitignore +++ b/.gitignore @@ -1,9 +1,10 @@ # Default files +*.ipynb *.pyc *.dcd .DS_Store *.egg-info - +*.idea/ # Byte-compiled / optimized / DLL files __pycache__/ *.py[cod] diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml new file mode 100644 index 00000000..80fc1a44 --- /dev/null +++ b/.pre-commit-config.yaml @@ -0,0 +1,32 @@ +ci: + autofix_commit_msg: | + [pre-commit.ci] auto fixes from pre-commit.com hooks + for more information, see https://pre-commit.ci + autofix_prs: true + autoupdate_commit_msg: '[pre-commit.ci] pre-commit autoupdate' + autoupdate_schedule: weekly + skip: [ ] + submodules: false +repos: + - repo: https://github.com/astral-sh/ruff-pre-commit + rev: v0.6.1 # Ruff version + hooks: + - id: ruff + args: [--fix, --extend-ignore=E203] + - id: ruff-format + args: [--line-length=80] + - repo: https://github.com/pre-commit/pre-commit-hooks + rev: v4.6.0 + hooks: + - id: check-yaml + - id: end-of-file-fixer + - id: trailing-whitespace + exclude: 'msibi/tests/assets/.*' + - repo: https://github.com/pycqa/isort + rev: 5.13.2 + hooks: + - id: isort + name: isort (python) + args: + [ --profile=black, --line-length=80 ] + exclude: 'msibi/tests/assets/.* ' diff --git a/.readthedocs.yml b/.readthedocs.yml new file mode 100644 index 00000000..62c8d1e4 --- /dev/null +++ b/.readthedocs.yml @@ -0,0 +1,16 @@ +version: 2 +formats: + - htmlzip + - pdf +build: + os: ubuntu-22.04 + tools: + python: "mambaforge-4.10" + +conda: + environment: docs/environment-docs.yml + +sphinx: + builder: html + configuration: docs/source/conf.py + fail_on_warning: false diff --git a/.travis.yml b/.travis.yml deleted file mode 100755 index 147ad8ba..00000000 --- a/.travis.yml +++ /dev/null @@ -1,25 +0,0 @@ -language: generic - -sudo: false - -matrix: - include: - - { os: linux, env: PYTHON_VERSION=2.7 } - - { os: linux, env: PYTHON_VERSION=3.5 } - - { os: linux, env: PYTHON_VERSION=3.6 } - - { os: osx, env: PYTHON_VERSION=2.7 } - - { os: osx, env: PYTHON_VERSION=3.5 } - -install: - - if [[ "$TRAVIS_OS_NAME" == "osx" ]]; then brew install md5sha1sum; fi - - source devtools/travis-ci/install.sh - - conda config --set always_yes yes --set changeps1 no - - conda env create -n test-environment python=$PYTHON_VERSION -f environment.yml - - source activate test-environment - - pip install -e . - -script: - - pytest -v --cov=msibi --cov-report= --pyargs msibi - -after_success: - - coveralls diff --git a/README.md b/README.md index c2656629..b2f3b294 100644 --- a/README.md +++ b/README.md @@ -1,20 +1,114 @@ -MultiState Iterative Boltzmann Inversion + + +# MultiState Iterative Boltzmann Inversion (MS-IBI) ---------------------------------------- -[![Build Status](https://travis-ci.org/mosdef-hub/msibi.svg?branch=master)](https://travis-ci.org/mosdef-hub/msibi) -[![Coverage Status](https://coveralls.io/repos/ctk3b/msibi/badge.svg?branch=master)](https://coveralls.io/r/ctk3b/msibi?branch=master) +[![pytest](https://github.com/mosdef-hub/msibi/actions/workflows/pytest.yml/badge.svg)](https://github.com/mosdef-hub/msibi/actions/workflows/pytest.yml) +[![codecov](https://codecov.io/gh/mosdef-hub/msibi/branch/main/graph/badge.svg?token=7NFPBMBN0I)](https://codecov.io/gh/mosdef-hub/msibi) +[![Citing MSIBI](https://img.shields.io/badge/DOI-10.1063%2F1.4880555-blue.svg)](http://dx.doi.org/10.1063/1.4880555) -A package to help you manage and run pair potential optimizations using -multistate iterative Boltzmann inversion. +A package to help you manage and run coarse-grain potential optimizations using multistate iterative Boltzmann inversion. -Install from source: -```python +## Installing MSIBI + +### Install from conda-forge (Coming soon): +``` +mamba install -c conda-forge msibi +``` + +### Install from source: +```bash git clone https://github.com/mosdef-hub/msibi.git cd msibi +mamba env create -f environment.yml +mamba activate msibi pip install . ``` +## Using MSIBI +The MSIBI package is designed to be very object oriented. Any force optimization runs requires at least one `msibi.state.State` instance, `msibi.force.Force` instance and `msibi.optimize.MSIBI` instance. More state and forces can be added as needed. Multiple forces can be added with some held fixed while others are being optimized after each iteation. MSIBI is designed to allow for optimization of both intra-molecular and inter-molecular potentials. + +MSIBI uses [Hoomd-Blue](https://hoomd-blue.readthedocs.io/en/latest/) to run optimization simulations. It is not required that you be familiar with Hoomd to use MSIBI as the simulation script is automatically generated and ran. However, it is required that you pass in the choice of [Hoomd method](https://hoomd-blue.readthedocs.io/en/latest/module-md-methods.html), [Hoomd neighbor list](https://hoomd-blue.readthedocs.io/en/latest/module-md-nlist.html), and [Hoomd thermostat](https://hoomd-blue.readthedocs.io/en/latest/module-md-methods-thermostats.html) to the `msibi.optimize.MSIBI` class. Since MSIBI utilizes Hoomd-Blue, this means that MSIBI can run on GPUs, see [Hoomd's installation guide](https://hoomd-blue.readthedocs.io/en/latest/installation.html) for instructions on ensuring your environment includes a GPU build of hoomd. + +### Example: Single state, single force +- Here is an example of learning a pair potential using a single state point with only one bead type. + +```python +import hoomd +from msibi import MSIBI, State, Pair + +optimizer = MSIBI( + nlist=hoomd.md.nlist.Cell, + integrator=hoomd.md.methods.ConstantVolume, + thermostat=hoomd.md.methods.thermostats.MTTK, + dt=0.0001, + gsd_period=int(1e4) +) + +# Create a State instance, pass in a path to the target trajectory +stateA = State(name="A", kT=2.0, traj_file="stateA.gsd", alpha=1.0, n_frames=50) +optimizer.add_state(stateA) + +# Create a Pair instance to be optimized +pairAA = Pair(type1="A", type2="A", optimize=True, r_cut=3.0, nbins=100) +# Call the set_lj() method to set an initial guess potential +pairAA.set_lj(r_min=0.001, r_cut=3.0, epsilon=1.0, sigma=1.0) +optimizer.add_force(pairAA) + +# Run 20 MSIBI iterations +optimizer.run_optimization(n_steps=2e6, n_iterations=20) +pairAA.save_potential("pairAA.csv") +``` -#### Citation [![Citing MSIBI](https://img.shields.io/badge/DOI-10.1063%2F1.4880555-blue.svg)](http://dx.doi.org/10.1063/1.4880555) +### Example: Multiple states, multiple forces +- Here is an example of learning a pair potential using multiple state points and forces. +- In this example, we set fixed bond and angle potentials that are included during iteration simulations. +- The bond potential will set a fixed harmonic force, while the angle potential will be set from a table potential file. +- This illustrates a use case of stringing together multiple MSIBI optimizations. + - For example, one MSIBI optimization can be used to learn and obtain a coarse-grained angle potnetial table file which can then be set and held fixed while learning pair potentials in a subsequent MSIBI optimization. + +```python +import hoomd +from msibi import MSIBI, State, Pair, Bond, Angle + +optimizer = MSIBI( + nlist=hoomd.md.nlist.Cell, + integrator=hoomd.md.methods.ConstantVolume, + thermostat=hoomd.md.methods.thermostats.MTTK, + dt=0.0001, + gsd_period=int(1e4) +) + +# Create 3 State instances, pass in a path to the target trajectory +stateA = State(name="A", kT=2.0, traj_file="stateA.gsd", alpha=0.2, n_frames=50) +stateB = State(name="B", kT=4.0, traj_file="stateB.gsd", alpha=0.5, n_frames=50) +stateC = State(name="C", kT=6.0, traj_file="stateC.gsd", alpha=0.3, n_frames=50) +optimizer.add_state(stateA) +optimizer.add_state(stateB) +optimizer.add_state(stateC) + +# Add bond and set a harmonic force (e.g. fit to Boltzmann inverse of the distribtion) +bondAA = Bond(type1="A", type2="A", optimize=False) +bondAA.set_harmonic(r0=1.4, k=200) +optimize.add_force(bondAA) + +# Add angle and load previously obtained table potential +angleAA = Angle(type1="A", type2="A", type3="A", optimize=False) +angleAA.set_from_file("angleAA.csv") +optimize.add_force(angleAA) + +# Create a Pair instance to be optimized. +pairAA = Pair(type1="A", type2="A", optimize=True, r_cut=3.0, nbins=100) +# Call the set_lj() method to set an initial guess potential +pairAA.set_lj(r_min=0.001, r_cut=3.0, epsilon=1.0, sigma=1.0) +optimizer.add_force(pairAA) + +# Run 20 MSIBI iterations +optimizer.run_optimization(n_steps=2e6, n_iterations=20) +pairAA.save_potential("pairAA.csv") +``` + + +## Citing MSIBI Details of the underlying method and its validation can be found [here](http://dx.doi.org/10.1063/1.4880555). If you use this package, please cite the above paper. The BibTeX reference is @@ -25,10 +119,7 @@ If you use this package, please cite the above paper. The BibTeX reference is journal = "The Journal of Chemical Physics", year = "2014", volume = "140", - number = "22", - doi = "http://dx.doi.org/10.1063/1.4880555" + number = "22", + doi = "http://dx.doi.org/10.1063/1.4880555" } ``` - - - diff --git a/devtools/travis-ci/install.sh b/devtools/travis-ci/install.sh deleted file mode 100755 index 2a7c9872..00000000 --- a/devtools/travis-ci/install.sh +++ /dev/null @@ -1,17 +0,0 @@ -#!/bin/bash - -if [[ "$TRAVIS_OS_NAME" == "osx" ]]; then MINICONDA=Miniconda3-latest-MacOSX-x86_64.sh; fi -if [[ "$TRAVIS_OS_NAME" == "linux" ]]; then MINICONDA=Miniconda3-latest-Linux-x86_64.sh; fi - -MINICONDA_MD5=$(curl -s https://repo.continuum.io/miniconda/ | grep -A3 $MINICONDA | sed -n '4p' | sed -n 's/ *\(.*\)<\/td> */\1/p') -wget https://repo.continuum.io/miniconda/$MINICONDA -if [[ $MINICONDA_MD5 != $(md5sum $MINICONDA | cut -d ' ' -f 1) ]]; then - echo "Miniconda MD5 mismatch" - exit 1 -fi -bash $MINICONDA -b -rm -f $MINICONDA - -export PATH=$HOME/miniconda3/bin:$PATH - -conda update -yq conda diff --git a/docs/Makefile b/docs/Makefile index a3eee2e2..d0c3cbf1 100644 --- a/docs/Makefile +++ b/docs/Makefile @@ -1,177 +1,20 @@ -# Makefile for Sphinx documentation +# Minimal makefile for Sphinx documentation # -# You can set these variables from the command line. -SPHINXOPTS = -SPHINXBUILD = sphinx-build -PAPER = -BUILDDIR = _build - -# User-friendly check for sphinx-build -ifeq ($(shell which $(SPHINXBUILD) >/dev/null 2>&1; echo $$?), 1) -$(error The '$(SPHINXBUILD)' command was not found. Make sure you have Sphinx installed, then set the SPHINXBUILD environment variable to point to the full path of the '$(SPHINXBUILD)' executable. Alternatively you can add the directory with the executable to your PATH. If you don't have Sphinx installed, grab it from http://sphinx-doc.org/) -endif - -# Internal variables. -PAPEROPT_a4 = -D latex_paper_size=a4 -PAPEROPT_letter = -D latex_paper_size=letter -ALLSPHINXOPTS = -d $(BUILDDIR)/doctrees $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) . -# the i18n builder cannot share the environment and doctrees with the others -I18NSPHINXOPTS = $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) . - -.PHONY: help clean html dirhtml singlehtml pickle json htmlhelp qthelp devhelp epub latex latexpdf text man changes linkcheck doctest gettext +# 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: - @echo "Please use \`make ' where is one of" - @echo " html to make standalone HTML files" - @echo " dirhtml to make HTML files named index.html in directories" - @echo " singlehtml to make a single large HTML file" - @echo " pickle to make pickle files" - @echo " json to make JSON files" - @echo " htmlhelp to make HTML files and a HTML help project" - @echo " qthelp to make HTML files and a qthelp project" - @echo " devhelp to make HTML files and a Devhelp project" - @echo " epub to make an epub" - @echo " latex to make LaTeX files, you can set PAPER=a4 or PAPER=letter" - @echo " latexpdf to make LaTeX files and run them through pdflatex" - @echo " latexpdfja to make LaTeX files and run them through platex/dvipdfmx" - @echo " text to make text files" - @echo " man to make manual pages" - @echo " texinfo to make Texinfo files" - @echo " info to make Texinfo files and run them through makeinfo" - @echo " gettext to make PO message catalogs" - @echo " changes to make an overview of all changed/added/deprecated items" - @echo " xml to make Docutils-native XML files" - @echo " pseudoxml to make pseudoxml-XML files for display purposes" - @echo " linkcheck to check all external links for integrity" - @echo " doctest to run all doctests embedded in the documentation (if enabled)" - -clean: - rm -rf $(BUILDDIR)/* - -html: - $(SPHINXBUILD) -b html $(ALLSPHINXOPTS) $(BUILDDIR)/html - @echo - @echo "Build finished. The HTML pages are in $(BUILDDIR)/html." - -dirhtml: - $(SPHINXBUILD) -b dirhtml $(ALLSPHINXOPTS) $(BUILDDIR)/dirhtml - @echo - @echo "Build finished. The HTML pages are in $(BUILDDIR)/dirhtml." - -singlehtml: - $(SPHINXBUILD) -b singlehtml $(ALLSPHINXOPTS) $(BUILDDIR)/singlehtml - @echo - @echo "Build finished. The HTML page is in $(BUILDDIR)/singlehtml." - -pickle: - $(SPHINXBUILD) -b pickle $(ALLSPHINXOPTS) $(BUILDDIR)/pickle - @echo - @echo "Build finished; now you can process the pickle files." - -json: - $(SPHINXBUILD) -b json $(ALLSPHINXOPTS) $(BUILDDIR)/json - @echo - @echo "Build finished; now you can process the JSON files." - -htmlhelp: - $(SPHINXBUILD) -b htmlhelp $(ALLSPHINXOPTS) $(BUILDDIR)/htmlhelp - @echo - @echo "Build finished; now you can run HTML Help Workshop with the" \ - ".hhp project file in $(BUILDDIR)/htmlhelp." - -qthelp: - $(SPHINXBUILD) -b qthelp $(ALLSPHINXOPTS) $(BUILDDIR)/qthelp - @echo - @echo "Build finished; now you can run "qcollectiongenerator" with the" \ - ".qhcp project file in $(BUILDDIR)/qthelp, like this:" - @echo "# qcollectiongenerator $(BUILDDIR)/qthelp/msibi.qhcp" - @echo "To view the help file:" - @echo "# assistant -collectionFile $(BUILDDIR)/qthelp/msibi.qhc" - -devhelp: - $(SPHINXBUILD) -b devhelp $(ALLSPHINXOPTS) $(BUILDDIR)/devhelp - @echo - @echo "Build finished." - @echo "To view the help file:" - @echo "# mkdir -p $$HOME/.local/share/devhelp/msibi" - @echo "# ln -s $(BUILDDIR)/devhelp $$HOME/.local/share/devhelp/msibi" - @echo "# devhelp" - -epub: - $(SPHINXBUILD) -b epub $(ALLSPHINXOPTS) $(BUILDDIR)/epub - @echo - @echo "Build finished. The epub file is in $(BUILDDIR)/epub." - -latex: - $(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex - @echo - @echo "Build finished; the LaTeX files are in $(BUILDDIR)/latex." - @echo "Run \`make' in that directory to run these through (pdf)latex" \ - "(use \`make latexpdf' here to do that automatically)." - -latexpdf: - $(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex - @echo "Running LaTeX files through pdflatex..." - $(MAKE) -C $(BUILDDIR)/latex all-pdf - @echo "pdflatex finished; the PDF files are in $(BUILDDIR)/latex." - -latexpdfja: - $(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex - @echo "Running LaTeX files through platex and dvipdfmx..." - $(MAKE) -C $(BUILDDIR)/latex all-pdf-ja - @echo "pdflatex finished; the PDF files are in $(BUILDDIR)/latex." - -text: - $(SPHINXBUILD) -b text $(ALLSPHINXOPTS) $(BUILDDIR)/text - @echo - @echo "Build finished. The text files are in $(BUILDDIR)/text." - -man: - $(SPHINXBUILD) -b man $(ALLSPHINXOPTS) $(BUILDDIR)/man - @echo - @echo "Build finished. The manual pages are in $(BUILDDIR)/man." - -texinfo: - $(SPHINXBUILD) -b texinfo $(ALLSPHINXOPTS) $(BUILDDIR)/texinfo - @echo - @echo "Build finished. The Texinfo files are in $(BUILDDIR)/texinfo." - @echo "Run \`make' in that directory to run these through makeinfo" \ - "(use \`make info' here to do that automatically)." - -info: - $(SPHINXBUILD) -b texinfo $(ALLSPHINXOPTS) $(BUILDDIR)/texinfo - @echo "Running Texinfo files through makeinfo..." - make -C $(BUILDDIR)/texinfo info - @echo "makeinfo finished; the Info files are in $(BUILDDIR)/texinfo." - -gettext: - $(SPHINXBUILD) -b gettext $(I18NSPHINXOPTS) $(BUILDDIR)/locale - @echo - @echo "Build finished. The message catalogs are in $(BUILDDIR)/locale." - -changes: - $(SPHINXBUILD) -b changes $(ALLSPHINXOPTS) $(BUILDDIR)/changes - @echo - @echo "The overview file is in $(BUILDDIR)/changes." - -linkcheck: - $(SPHINXBUILD) -b linkcheck $(ALLSPHINXOPTS) $(BUILDDIR)/linkcheck - @echo - @echo "Link check complete; look for any errors in the above output " \ - "or in $(BUILDDIR)/linkcheck/output.txt." - -doctest: - $(SPHINXBUILD) -b doctest $(ALLSPHINXOPTS) $(BUILDDIR)/doctest - @echo "Testing of doctests in the sources finished, look at the " \ - "results in $(BUILDDIR)/doctest/output.txt." + @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) -xml: - $(SPHINXBUILD) -b xml $(ALLSPHINXOPTS) $(BUILDDIR)/xml - @echo - @echo "Build finished. The XML files are in $(BUILDDIR)/xml." +.PHONY: help Makefile -pseudoxml: - $(SPHINXBUILD) -b pseudoxml $(ALLSPHINXOPTS) $(BUILDDIR)/pseudoxml - @echo - @echo "Build finished. The pseudo-XML files are in $(BUILDDIR)/pseudoxml." +# 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/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle deleted file mode 100644 index e6ba501a..00000000 Binary files a/docs/_build/doctrees/environment.pickle and /dev/null differ diff --git a/docs/_build/doctrees/index.doctree b/docs/_build/doctrees/index.doctree deleted file mode 100644 index 0bcb6409..00000000 Binary files a/docs/_build/doctrees/index.doctree and /dev/null differ diff --git a/docs/_build/doctrees/installation.doctree b/docs/_build/doctrees/installation.doctree deleted file mode 100644 index bc34e710..00000000 Binary files a/docs/_build/doctrees/installation.doctree and /dev/null differ diff --git a/docs/_build/doctrees/modules.doctree b/docs/_build/doctrees/modules.doctree deleted file mode 100644 index c5637cfa..00000000 Binary files a/docs/_build/doctrees/modules.doctree and /dev/null differ diff --git a/docs/_build/doctrees/msibi.doctree b/docs/_build/doctrees/msibi.doctree deleted file mode 100644 index 6c632a5e..00000000 Binary files a/docs/_build/doctrees/msibi.doctree and /dev/null differ diff --git a/docs/_build/doctrees/msibi.utils.doctree b/docs/_build/doctrees/msibi.utils.doctree deleted file mode 100644 index d9ccb645..00000000 Binary files a/docs/_build/doctrees/msibi.utils.doctree and /dev/null differ diff --git a/docs/_build/doctrees/tutorials/tutorials.doctree b/docs/_build/doctrees/tutorials/tutorials.doctree deleted file mode 100644 index 2b58c3ff..00000000 Binary files a/docs/_build/doctrees/tutorials/tutorials.doctree and /dev/null differ diff --git a/docs/_build/html/.buildinfo b/docs/_build/html/.buildinfo deleted file mode 100644 index 5450a17d..00000000 --- a/docs/_build/html/.buildinfo +++ /dev/null @@ -1,4 +0,0 @@ -# Sphinx build info version 1 -# This file hashes the configuration used when building these files. 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- © Copyright 2015, Christoph Klein, Timothy C. Moore. -

-
- - Built with Sphinx using a theme provided by Read the Docs. - -
-
-
- -
- -
- - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/docs/_build/html/_modules/msibi.html b/docs/_build/html/_modules/msibi.html deleted file mode 100644 index e424cb0b..00000000 --- a/docs/_build/html/_modules/msibi.html +++ /dev/null @@ -1,201 +0,0 @@ - - - - - - - - - - msibi — Multistate Iterative Boltzmann Inversion 0.1 documentation - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
- - - - -
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- -
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- -

Source code for msibi

-from msibi.optimize import MSIBI
-from msibi.pair import Pair
-from msibi.potentials import *
-from msibi.state import State
-
-__all__ = ['MSIBI', 'Pair', 'State',
-
-           # Potentials.
-           'mie', 'morse']
-
- -
-
- - -
- -
-

- © Copyright 2015, Christoph Klein, Timothy C. Moore. -

-
- - Built with Sphinx using a theme provided by Read the Docs. - -
-
-
- -
- -
- - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/docs/_build/html/_modules/msibi/optimize.html b/docs/_build/html/_modules/msibi/optimize.html deleted file mode 100644 index 0fe584b4..00000000 --- a/docs/_build/html/_modules/msibi/optimize.html +++ /dev/null @@ -1,368 +0,0 @@ - - - - - - - - - - msibi.optimize — Multistate Iterative Boltzmann Inversion 0.1 documentation - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
- - - - -
- - - - - - -
-
-
- -
-
-
- -

Source code for msibi.optimize

-from __future__ import division
-
-import logging
-import os
-
-import matplotlib as mpl
-try:  # For use on clusters where the $DISPLAY value may not be set.
-    os.environ['DISPLAY']
-except KeyError:
-    mpl.use('Agg')
-
-import matplotlib.pyplot as plt
-import numpy as np
-import seaborn as sns
-
-from msibi.potentials import tail_correction
-from msibi.workers import run_query_simulations
-
-
-sns.set_style('white', {'legend.frameon': True,
-                        'axes.edgecolor': '0.0',
-                        'axes.linewidth': 1.0,
-                        'xtick.direction': 'in',
-                        'ytick.direction': 'in',
-                        'xtick.major.size': 4.0,
-                        'ytick.major.size': 4.0})
-
-
-
[docs]class MSIBI(object):
-    """Management class for orchestrating an MSIBI optimization.
-
-    Parameters
-    ----------
-    rdf_cutoff : float
-        The upper cutoff value for the RDF calculation.
-    n_points : int
-        The number of radius values.
-    pot_cutoff : float, optional, default=rdf_cutoff
-        The upper cutoff value for the potential.
-    r_switch : float, optional, default=pot_r[-1] - 5 * dr
-        The radius after which a tail correction is applied.
-
-    Attributes
-    ----------
-    states : list of States
-        All states to be used in the optimization procedure.
-    pairs : list of Pairs
-        All pairs to be used in the optimization procedure.
-    n_iterations : int, optional, default=10
-        The number of MSIBI iterations to perform.
-    rdf_cutoff : float
-        The upper cutoff value for the RDF calculation.
-    n_points : int
-        The number of radius values.
-    dr : float, default=rdf_cutoff / (n_points - 1)
-        The spacing of radius values.
-    pot_r : np.ndarray, shape=(int((rdf_cutoff + dr) / dr),)
-        The radius values at which the potential is computed.
-    pot_cutoff : float, optional, default=rdf_cutoff
-        The upper cutoff value for the potential.
-    r_switch : float, optional, default=pot_r[-1] - 5 * dr
-        The radius after which a tail correction is applied.
-
-    """
-
-    def __init__(self, rdf_cutoff, n_points, pot_cutoff=None, r_switch=None,
-                 status_filename='f_fits.log'):
-        self.states = []
-        self.pairs = []
-        self.n_iterations = 10
-        self.rdf_cutoff = rdf_cutoff
-        self.n_points = n_points
-        self.dr = rdf_cutoff / (n_points - 1)
-        logging.basicConfig(filename=status_filename, level=logging.INFO,
-                            format='%(message)s')
-
-        # TODO: description of use for pot vs rdf cutoff
-        if not pot_cutoff:
-            pot_cutoff = rdf_cutoff
-        self.pot_cutoff = pot_cutoff
-        # TODO: note on why the potential needs to be messed with to match the
-        # RDF
-        self.pot_r = np.linspace(0.0, pot_cutoff, n_points)
-
-        if not r_switch:
-            r_switch = self.pot_r[-5]
-        self.r_switch = r_switch
-        self.logfile = open(status_filename, 'w')
-
-
[docs]    def optimize(self, states, pairs, n_iterations=10, engine='hoomd'):
-        """
-        """
-        self.states = states
-        self.pairs = pairs
-        if n_iterations:
-            self.n_iterations = n_iterations
-        self.initialize(engine=engine)
-        for n in range(self.n_iterations):
-            run_query_simulations(self.states, engine=engine)
-
-            for pair in self.pairs:
-                for state in pair.states:
-                    r_range = np.array([0.0, self.rdf_cutoff + 2 * self.dr])
-                    pair.compute_current_rdf(state, r_range, self.dr)
-                    pair.save_current_rdf(state, iteration=n)
-                    logging.info('pair {0}; state {1}; iteration {2}: {3:f}'.format(
-                                 pair.name, state.name, n, 
-                                 pair.states[state]['f_fit'][n]))
-                pair.update_potential(self.pot_r, self.r_switch)
-                pair.save_table_potential(self.pot_r, self.dr, iteration=n,
-                                          engine=engine)
-
-            print("Finished iteration {0}".format(n))
-

-
[docs]    def initialize(self, engine='hoomd', potentials_dir=None):
-        """Create initial table potentials and the simulation input scripts.
-
-        Parameters
-        ----------
-        engine : str, optional, default='hoomd'
-        potentials_dir : path, optional, default="'working_dir'/potentials"
-
-        """
-        if not potentials_dir:
-            self.potentials_dir = os.path.join(os.getcwd(), 'potentials')
-        else:
-            self.potentials_dir = potentials_dir
-        try:
-            os.mkdir(self.potentials_dir)
-        except OSError:
-            # TODO: warning and maybe a "make backups" feature
-            pass
-
-        table_potentials = []
-        for pair in self.pairs:
-            potential_file = os.path.join(self.potentials_dir,
-                                          'pot.{0}.txt'.format(pair.name))
-            pair.potential_file = potential_file
-
-            table_potentials.append((pair.type1, pair.type2, potential_file))
-
-            V = tail_correction(self.pot_r, pair.potential, self.r_switch)
-            pair.potential = V
-            # This file is written for viewing of how the potential evolves.
-            pair.save_table_potential(self.pot_r, self.dr, iteration=0,
-                                      engine=engine)
-            # This file is overwritten at each iteration and actually used for
-            # performing the query simulations.
-            pair.save_table_potential(self.pot_r, self.dr, engine=engine)
-
-        for state in self.states:
-            state.save_runscript(table_potentials, table_width=len(self.pot_r),
-                                 engine=engine)
-

-
[docs]    def plot(self):
-        """Generate plots showing the evolution of each pair potential. """
-        sns.set_palette(
-            sns.cubehelix_palette(self.n_iterations, start=.5, rot=-.75))
-        try:
-            os.mkdir('figures')
-        except OSError:
-            pass
-        for pair in self.pairs:
-            for n in range(self.n_iterations):
-                filename = 'step{0:d}.{1}'.format(
-                    n, os.path.basename(pair.potential_file))
-                potential_file = os.path.join(self.potentials_dir, filename)
-                data = np.loadtxt(potential_file)
-                plt.plot(data[:, 0], data[:, 1],
-                         linewidth=1, label='n={0:d}'.format(n))
-            plt.xlabel('r')
-            plt.ylabel('V(r)')
-            plt.legend()
-            plt.savefig('figures/{0}.pdf'.format(pair.name))

-
- -
-
- - -
- -
-

- © Copyright 2015, Christoph Klein, Timothy C. Moore. -

-
- - Built with Sphinx using a theme provided by Read the Docs. - -
-
-
- -
- -
- - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/docs/_build/html/_modules/msibi/pair.html b/docs/_build/html/_modules/msibi/pair.html deleted file mode 100644 index af1f7b4e..00000000 --- a/docs/_build/html/_modules/msibi/pair.html +++ /dev/null @@ -1,325 +0,0 @@ - - - - - - - - - - msibi.pair — Multistate Iterative Boltzmann Inversion 0.1 documentation - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
- - - - -
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- -
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- -

Source code for msibi.pair

-import os
-
-import mdtraj as md
-import numpy as np
-
-from six import string_types
-from msibi.utils.exceptions import UnsupportedEngine
-from msibi.utils.error_calculation import calc_similarity
-from msibi.potentials import tail_correction, head_correction, alpha_array
-
-
-
[docs]class Pair(object):
-    """A pair interaction to be optimized.
-
-    Attributes
-    ----------
-    name : str
-        Pair name.
-    pairs : array-like, shape=(n_pairs, 2), dtype=int, optional, default=None
-        Each row gives the indices of two atoms representing a pair.
-    potential : func
-        Values of the potential at every pot_r.
-
-    """
-    def __init__(self, type1, type2, potential):
-        self.type1 = str(type1)
-        self.type2 = str(type2)
-        self.name = '{0}-{1}'.format(self.type1, self.type2)
-        self.potential_file = ''
-        self.states = dict()
-        if isinstance(potential, string_types):
-            self.potential = np.loadtxt(potential)[:, 1]
-            # TODO: this could be dangerous
-        else:
-            self.potential = potential
-        self.previous_potential = None
-
-
[docs]    def add_state(self, state, target_rdf, alpha, pair_indices,
-                  alpha_form='linear'):
-        """Add a state to be used in optimizing this pair.
-
-        Parameters
-        ----------
-        state : State
-            A state object.
-        target_rdf : np.ndarray, shape=(n_bins, 2), dtype=float
-            Coarse-grained target RDF.
-        alpha : float
-            The alpha value used to scale the weight of this state.
-        pair_indices : array-like, shape=(n_pairs, 2), dtype=int, optional, default=None
-            Each row gives the indices of two atoms representing a pair.
-
-        """
-        self.states[state] = {'target_rdf': target_rdf,
-                              'current_rdf': None,
-                              'alpha': alpha,
-                              'alpha_form': alpha_form,
-                              'pair_indices': pair_indices,
-                              'f_fit': []}
-

-
[docs]    def compute_current_rdf(self, state, r_range, dr):
-        """ """
-        pairs = self.states[state]['pair_indices']
-        # TODO: fix units
-        r, g_r = md.compute_rdf(state.traj, pairs, r_range=r_range / 10,
-                                bin_width=dr / 10)
-        r *= 10
-        rdf = np.vstack((r, g_r)).T
-        self.states[state]['current_rdf'] = rdf
-
-        # Compute fitness function comparing the two RDFs.
-        f_fit = calc_similarity(rdf[:, 1], self.states[state]['target_rdf'][:, 1])
-        self.states[state]['f_fit'].append(f_fit)
-

-
[docs]    def save_current_rdf(self, state, iteration):
-        """ """
-        filename = 'rdfs/pair_{0}-state_{1}-step{2}.txt'.format(
-                self.name, state.name, iteration)
-        rdf = self.states[state]['current_rdf']
-        np.savetxt(filename, rdf)
-

-
[docs]    def update_potential(self, pot_r, r_switch=None):
-        """ """
-        self.previous_potential = np.copy(self.potential)
-        for state in self.states:
-            kT = state.kT
-            alpha0 = self.states[state]['alpha']
-            form = self.states[state]['alpha_form']
-            alpha = alpha_array(alpha0, pot_r, form=form)
-
-            current_rdf = self.states[state]['current_rdf'][:, 1]
-            target_rdf = self.states[state]['target_rdf'][:, 1]
-
-            # For cases where rdf_cutoff != pot_cutoff, only update the
-            # potential using RDF values < pot_cutoff.
-            unused_rdf_vals = current_rdf.shape[0] - self.potential.shape[0]
-            if unused_rdf_vals != 0:
-                current_rdf = current_rdf[:-unused_rdf_vals]
-                target_rdf = target_rdf[:-unused_rdf_vals]
-
-            # The actual IBI step.
-            self.potential += (kT * alpha * np.log(current_rdf / target_rdf) /
-                               len(self.states))
-
-        # Apply corrections to ensure continuous, well-behaved potentials.
-        V = tail_correction(pot_r, self.potential, r_switch)
-        V = head_correction(pot_r, self.potential, self.previous_potential)
-        self.potential = V
-

-
[docs]    def save_table_potential(self, r, dr, iteration=None, engine='hoomd'):
-        """Save the table potential to a file usable by the MD engine.
-
-        TODO: factor out for separate engines.
-        """
-        V = self.potential
-        F = -1.0 * np.gradient(V, dr)
-        data = np.vstack([r, V, F])
-
-        if iteration is not None:
-            assert isinstance(iteration, int)
-            basename = os.path.basename(self.potential_file)
-            basename = 'step{0:d}.{1}'.format(iteration, basename)
-            dirname = os.path.dirname(self.potential_file)
-            iteration_filename = os.path.join(dirname, basename)
-
-        if engine.lower() == 'hoomd':
-            np.savetxt(self.potential_file, data.T)
-            if iteration is not None:
-                np.savetxt(iteration_filename, data.T)
-        else:
-            raise UnsupportedEngine(engine)

-
- -
-
- - -
- -
-

- © Copyright 2015, Christoph Klein, Timothy C. Moore. -

-
- - Built with Sphinx using a theme provided by Read the Docs. - -
-
-
- -
- -
- - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/docs/_build/html/_modules/msibi/potentials.html b/docs/_build/html/_modules/msibi/potentials.html deleted file mode 100644 index da1d1292..00000000 --- a/docs/_build/html/_modules/msibi/potentials.html +++ /dev/null @@ -1,293 +0,0 @@ - - - - - - - - - - msibi.potentials — Multistate Iterative Boltzmann Inversion 0.1 documentation - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
- - - - -
- - - - - - -
-
-
- -
-
-
- -

Source code for msibi.potentials

-import numpy as np
-
-from msibi.utils.general import find_nearest
-
-__all__ = ['mie', 'morse']
-
-
-
[docs]def mie(r, eps, sig, m=12, n=6):
-    """Mie pair potential.  """
-    return 4 * eps * ((sig / r) ** m - (sig / r) ** n)
-
-

-
[docs]def morse(r, D, alpha, r0):
-    """Morse pair potential. """
-    return D * (np.exp(-2 * alpha * (r - r0)) -
-                2 * np.exp(-alpha * (r - r0)))
-
-

-def tail_correction(r, V, r_switch):
-    """Apply a tail correction to a potential making it go to zero smoothly.
-
-    Parameters
-    ----------
-    r : np.ndarray, shape=(n_points,), dtype=float
-        The radius values at which the potential is given.
-    V : np.ndarray, shape=r.shape, dtype=float
-        The potential values at each radius value.
-    r_switch : float, optional, default=pot_r[-1] - 5 * dr
-        The radius after which a tail correction is applied.
-
-    References
-    ----------
-    .. [1] https://codeblue.umich.edu/hoomd-blue/doc/classhoomd__script_1_1pair_1_1pair.html
-
-    """
-    r_cut = r[-1]
-    idx_r_switch, r_switch = find_nearest(r, r_switch)
-
-    S_r = np.ones_like(r)
-    r = r[idx_r_switch:]
-    S_r[idx_r_switch:] = ((r_cut ** 2 - r ** 2) ** 2 *
-                          (r_cut ** 2 + 2 * r ** 2 - 3 * r_switch ** 2) /
-                          (r_cut ** 2 - r_switch ** 2) ** 3)
-    return V * S_r
-
-
-def head_correction(r, V, previous_V, form='linear'):
-    """Apply head correction to V making it go to a finite value at V(0).
-
-    Parameters
-    ----------
-    r : np.ndarray, shape=(n_points,), dtype=float
-        The radius values at which the potential is given.
-    V : np.ndarray, shape=r.shape, dtype=float
-        The potential values at each radius value.
-    previous_V : np.ndarray, shape=r.shape, dtype=float
-        The potential from the previous iteration.
-    form : str, optional, default='linear'
-        The form of the smoothing function used.
-
-    """
-    if form == 'linear':
-        correction_function = linear_head_correction
-    else:
-        raise ValueError('Unsupported head correction form: "{0}"'.format(form))
-
-    for i, pot_value in enumerate(V[::-1]):
-        # Apply correction function because either of the following is true:
-        #   * both current and target RDFs are 0 --> nan values in potential.
-        #   * current rdf > 0, target rdf = 0 --> +inf values in potential.
-        if np.isnan(pot_value) or np.isposinf(pot_value):
-            last_real = V.shape[0] - i - 1
-            if last_real > len(V) - 2:
-                raise RuntimeError('Undefined values in tail of potential.'
-                                   'This probably means you need better '
-                                   'sampling at this state point.')
-            return correction_function(r, V, last_real)
-        # Retain old potential at small r because:
-        #   * current rdf = 0, target rdf > 0 --> -inf values in potential.
-        elif np.isneginf(pot_value):
-            last_neginf = V.shape[0] - i - 1
-            for i, pot_value in enumerate(V[:last_neginf+1]):
-                V[i] = previous_V[i]
-            return V
-
-
-def linear_head_correction(r, V, cutoff):
-    """Use a linear function to smoothly force V to a finite value at V(0). """
-    slope = ((V[cutoff+1] - V[cutoff+2]) / (r[cutoff+1] - r[cutoff+2]))
-    V[:cutoff + 1] = slope * (r[:cutoff + 1] - r[cutoff + 1]) + V[cutoff + 1]
-    return V
-
-
-def alpha_array(alpha0, pot_r, form='linear'):
-    """ """
-    if form == 'linear':
-        return alpha0 * (1.0 - pot_r / pot_r[-1])
-    else:
-        raise ValueError('Unsupported alpha form')
-
- -
-
- - -
- -
-

- © Copyright 2015, Christoph Klein, Timothy C. Moore. -

-
- - Built with Sphinx using a theme provided by Read the Docs. - -
-
-
- -
- -
- - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/docs/_build/html/_modules/msibi/state.html b/docs/_build/html/_modules/msibi/state.html deleted file mode 100644 index 974c7c39..00000000 --- a/docs/_build/html/_modules/msibi/state.html +++ /dev/null @@ -1,268 +0,0 @@ - - - - - - - - - - msibi.state — Multistate Iterative Boltzmann Inversion 0.1 documentation - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
- - - - -
- - - - - - -
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- -
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Source code for msibi.state

-import os
-
-import mdtraj as md
-
-HOOMD_HEADER = """
-from hoomd_script import *
-
-system = init.read_xml(filename="{0}")
-T_final = {1:.1f}
-
-pot_width = {2:d}
-table = pair.table(width=pot_width)
-
-"""
-HOOMD_TABLE_ENTRY = """
-table.set_from_file('{type1}', '{type2}', filename='{potential_file}')
-"""
-
-
-
[docs]class State(object):
-    """A single state used as part of a multistate optimization.
-
-    Attributes
-    ----------
-    k : float
-        Boltzmann's  constant in specified units.
-    T : float
-        Temperature in kelvin.
-    traj : md.Trajectory
-        The trajectory associated with this state.
-    backup_trajectory : bool
-        True if each query trajectory is backed up (default=False)
-
-    """
-    def __init__(self, k, T, state_dir='', traj_file=None, top_file=None,
-                 name=None, backup_trajectory=False):
-        self.kT = k * T
-        self.state_dir = state_dir
-
-        if not traj_file:
-            self.traj_path = os.path.join(state_dir, 'query.dcd')
-        # TODO: check if .pdb with same name exists.
-        if top_file:
-            self.top_path = os.path.join(state_dir, top_file)
-
-        self.traj = None  # Will be set after first iteration.
-        if not name:
-            name = 'state-{0:.3f}'.format(self.kT)
-        self.name = name
-
-        self.backup_trajectory = backup_trajectory  # save trajectories?
-
-
[docs]    def reload_query_trajectory(self):
-        """ """
-        if self.top_path:
-            self.traj = md.load(self.traj_path, top=self.top_path)
-        else:
-            self.traj = md.load(self.traj_path)
-

-
[docs]    def save_runscript(self, table_potentials, table_width, engine='hoomd',
-                       runscript='hoomd_run_template.py'):
-        """ """
-        header = list()
-        header.append(HOOMD_HEADER.format('start.xml', self.kT, table_width))
-        for type1, type2, potential_file in table_potentials:
-            header.append(HOOMD_TABLE_ENTRY.format(**locals()))
-        header = ''.join(header)
-        with open(os.path.join(self.state_dir, runscript)) as fh:
-            body = ''.join(fh.readlines())
-
-        runscript_file = os.path.join(self.state_dir, 'run.py')
-        with open(runscript_file, 'w') as fh:
-            fh.write(header)
-            fh.write(body)

-
- -
-
- - -
- -
-

- © Copyright 2015, Christoph Klein, Timothy C. Moore. -

-
- - Built with Sphinx using a theme provided by Read the Docs. - -
-
-
- -
- -
- - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/docs/_build/html/_modules/msibi/utils/error_calculation.html b/docs/_build/html/_modules/msibi/utils/error_calculation.html deleted file mode 100644 index 27bb6088..00000000 --- a/docs/_build/html/_modules/msibi/utils/error_calculation.html +++ /dev/null @@ -1,201 +0,0 @@ - - - - - - - - - - msibi.utils.error_calculation — Multistate Iterative Boltzmann Inversion 0.1 documentation - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
- - - - -
- - - - - - -
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- -
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Source code for msibi.utils.error_calculation

-import numpy as np
-
-
-
[docs]def calc_similarity(arr1, arr2):
-    f_fit = np.sum(np.absolute(arr1 - arr2))
-    f_fit /= np.sum((np.absolute(arr1) + np.absolute(arr2)))
-    return 1.0 - f_fit

-
- -
-
- - -
- -
-

- © Copyright 2015, Christoph Klein, Timothy C. Moore. -

-
- - Built with Sphinx using a theme provided by Read the Docs. - -
-
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- -
- -
- - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/docs/_build/html/_modules/msibi/utils/exceptions.html b/docs/_build/html/_modules/msibi/utils/exceptions.html deleted file mode 100644 index 6550cbb2..00000000 --- a/docs/_build/html/_modules/msibi/utils/exceptions.html +++ /dev/null @@ -1,202 +0,0 @@ - - - - - - - - - - msibi.utils.exceptions — Multistate Iterative Boltzmann Inversion 0.1 documentation - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
- - - - -
- - - - - - -
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- -
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- -

Source code for msibi.utils.exceptions

-SUPPORTED_ENGINES = ['hoomd']
-
-
-
[docs]class UnsupportedEngine(Exception):
-    def __init__(self, engine):
-        message = 'Unsupported engine: "{0}". Supported engines are: {1}'.format(
-            engine, ', '.join(SUPPORTED_ENGINES))
-        super(UnsupportedEngine, self).__init__(message)
-
- -
-
- - -
- -
-

- © Copyright 2015, Christoph Klein, Timothy C. Moore. -

-
- - Built with Sphinx using a theme provided by Read the Docs. - -
-
-
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/docs/_build/html/_modules/msibi/utils/general.html b/docs/_build/html/_modules/msibi/utils/general.html deleted file mode 100644 index deb710f5..00000000 --- a/docs/_build/html/_modules/msibi/utils/general.html +++ /dev/null @@ -1,242 +0,0 @@ - - - - - - - - - - msibi.utils.general — Multistate Iterative Boltzmann Inversion 0.1 documentation - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
- - - - -
- - - - - - -
-
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- -
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- -

Source code for msibi.utils.general

-import glob
-import os
-import shutil
-
-import numpy as np
-
-
-
[docs]def find_nearest(array, target):
-    """Find array component whose numeric value is closest to 'target'. """
-    idx = np.abs(array - target).argmin()
-    return idx, array[idx]
-
-

-def _count_backups(filename):
-    """Count the number of backups of a file in a directory. """
-    head, tail = os.path.split(filename)
-    backup_files = ''.join(['_.*.', tail])
-    return len(glob.glob(os.path.join(head, backup_files)))
-
-
-def _backup_name(filename, n_backups):
-    """Return backup filename based on the number of existing backups.
-
-    Parameters
-    ----------
-    filename : str
-        Full path to file to make backup of.
-    n_backups : int
-        Number of existing backups.
-
-    """
-    head, tail = os.path.split(filename)
-    new_backup = ''.join(['_.{0:d}.'.format(n_backups), tail])
-    return os.path.join(head, new_backup)
-
-
-
[docs]def backup_file(filename):
-    """Backup a file based on the number of backups in the file's directory.
-
-    Parameters
-    ----------
-    filename : str
-        Full path to file to make backup of.
-
-    """
-    n_backups = _count_backups(filename)
-    new_backup = _backup_name(filename, n_backups)
-    shutil.copy(filename, new_backup)

-
- -
-
- - -
- -
-

- © Copyright 2015, Christoph Klein, Timothy C. Moore. -

-
- - Built with Sphinx using a theme provided by Read the Docs. - -
-
-
- -
- -
- - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/docs/_build/html/_modules/msibi/workers.html b/docs/_build/html/_modules/msibi/workers.html deleted file mode 100644 index bd251ca9..00000000 --- a/docs/_build/html/_modules/msibi/workers.html +++ /dev/null @@ -1,236 +0,0 @@ - - - - - - - - - - msibi.workers — Multistate Iterative Boltzmann Inversion 0.1 documentation - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
- - - - -
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- -

Source code for msibi.workers

-import multiprocessing as mp
-from multiprocessing.dummy import Pool
-import os
-from subprocess import Popen
-
-from msibi.utils.general import backup_file
-from msibi.utils.exceptions import UnsupportedEngine
-
-
-
[docs]def run_query_simulations(states, engine='hoomd'):
-    """Run all query simulations for a single iteration. """
-    # TODO: GPU count and proper "cluster management"
-    pool = Pool(mp.cpu_count())
-    print("Launching {0:d} threads...".format(mp.cpu_count()))
-    if engine.lower() == 'hoomd':
-        worker = _hoomd_worker
-    else:
-        raise UnsupportedEngine(engine)
-    pool.imap(worker, states)
-    pool.close()
-    pool.join()
-
-

-def _hoomd_worker(state):
-    """Worker for managing a single HOOMD-blue simulation. """
-    log_file = os.path.join(state.state_dir, 'log.txt')
-    err_file = os.path.join(state.state_dir, 'err.txt')
-    with open(log_file, 'w') as log, open(err_file, 'w') as err:
-        proc = Popen(['hoomd', 'run.py'], cwd=state.state_dir, stdout=log,
-                     stderr=err, universal_newlines=True)
-        print("    Launched HOOMD in {0}...".format(state.state_dir))
-        proc.communicate()
-        print("    Finished in {0}.".format(state.state_dir))
-    _post_query(state)
-
-
-def _post_query(state):
-    state.reload_query_trajectory()
-    backup_file(os.path.join(state.state_dir, 'log.txt'))
-    backup_file(os.path.join(state.state_dir, 'err.txt'))
-    if state.backup_trajectory:
-        backup_file(state.traj_path)
-
- -
-
- - -
- -
-

- © Copyright 2015, Christoph Klein, Timothy C. Moore. -

-
- - Built with Sphinx using a theme provided by Read the Docs. - -
-
-
- -
- -
- - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/docs/_build/html/_sources/index.txt b/docs/_build/html/_sources/index.txt deleted file mode 100644 index 2f58009c..00000000 --- a/docs/_build/html/_sources/index.txt +++ /dev/null @@ -1,52 +0,0 @@ -.. Multistate Iterative Boltzmann Inversion documentation master file, created by - sphinx-quickstart on Mon Mar 30 14:37:56 2015. - You can adapt this file completely to your liking, but it should at least - contain the root `toctree` directive. - -MultiState Iterative Boltzmann Inversion ----------------------------------------- - -A package to help you manage and run pair potential optimizations using the -multistate iterative Boltzmann inversion procedure. - -Installation ------------- -.. toctree:: - installation - -Tutorials ---------- -.. toctree:: - tutorials/tutorials - -Citation --------- -Details of the underlying method and its validation can be found here |citation| - -If you use this package please cite the above paper. The BibTeX reference is:: - - @article{Moore2014, - author = "Moore, Timothy C. and Iacovella, Christopher R. and McCabe, Clare", - title = "Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion", - journal = "The Journal of Chemical Physics", - year = "2014", - volume = "140", - number = "22", - doi = "http://dx.doi.org/10.1063/1.4880555" - } - -API Reference -------------- -.. toctree:: - msibi - msibi.utils - -Indices and tables -================== - -* :ref:`genindex` -* :ref:`modindex` -* :ref:`search` - -.. |citation| image:: https://img.shields.io/badge/DOI-10.1063%2F1.4880555-blue.svg - :target: http://dx.doi.org/10.1063/1.4880555 diff --git a/docs/_build/html/_sources/installation.txt b/docs/_build/html/_sources/installation.txt deleted file mode 100644 index a5f3d9bb..00000000 --- a/docs/_build/html/_sources/installation.txt +++ /dev/null @@ -1,49 +0,0 @@ -============ -Installation -============ - -Install with pip ----------------- -Coming soon! - -Install from source -------------------- -:: - - $ git clone https://github.com/ctk3b/msibi - $ cd msibi - $ python setup.py install - -Dependencies ------------- -To use mbuild, the following libraries and software will need to be installed. - - Linux, Mac OS X or Windows operating system - We develop mainly on 64-bit OS X Yosemite and Windows 7 machines. - TravisCI is currently only set up to perform testing on Ubuntu 12.04 - LTS Server Edition 64 bit - - `Python `_ = 2.7 or 3.3+ - TravisCI currently tests on 2.7, 3.3 and 3.4. - - `MDTraj `_ >=1.0.0 - MDTraj is a Python library for reading, writing and analyizing - molecular dynamics trajectories. mBuild uses MDTraj as an entry and - exit point for several types of molecule data formats. See their - installation instructions - `here `_. - -To make your life easier, we recommend that you use a pre-packaged Python -distribution like `Continuum's Anaconda `_ -in order to get all of the dependencies. - -Testing your installation -------------------------- - -mBuild uses `py.test` for unit testing. To run them simply type run the -following while in the base directory:: - - $ pip install pytest - $ py.test - -We need a LOT more tests so any help here is especially welcome! diff --git a/docs/_build/html/_sources/modules.txt b/docs/_build/html/_sources/modules.txt deleted file mode 100644 index 0c967cd7..00000000 --- a/docs/_build/html/_sources/modules.txt +++ /dev/null @@ -1,7 +0,0 @@ -msibi -===== - -.. toctree:: - :maxdepth: 4 - - msibi diff --git a/docs/_build/html/_sources/msibi.txt b/docs/_build/html/_sources/msibi.txt deleted file mode 100644 index 4afc9f0d..00000000 --- a/docs/_build/html/_sources/msibi.txt +++ /dev/null @@ -1,61 +0,0 @@ -msibi package -============= - -Subpackages ------------ - -.. toctree:: - - msibi.utils - -Submodules ----------- - -msibi.optimize module ---------------------- - -.. automodule:: msibi.optimize - :members: - :undoc-members: - :show-inheritance: - -msibi.pair module ------------------ - -.. automodule:: msibi.pair - :members: - :undoc-members: - :show-inheritance: - -msibi.potentials module ------------------------ - -.. automodule:: msibi.potentials - :members: - :undoc-members: - :show-inheritance: - -msibi.state module ------------------- - -.. automodule:: msibi.state - :members: - :undoc-members: - :show-inheritance: - -msibi.workers module --------------------- - -.. automodule:: msibi.workers - :members: - :undoc-members: - :show-inheritance: - - -Module contents ---------------- - -.. automodule:: msibi - :members: - :undoc-members: - :show-inheritance: diff --git a/docs/_build/html/_sources/msibi.utils.txt b/docs/_build/html/_sources/msibi.utils.txt deleted file mode 100644 index d8bb5a6b..00000000 --- a/docs/_build/html/_sources/msibi.utils.txt +++ /dev/null @@ -1,38 +0,0 @@ -msibi.utils package -=================== - -Submodules ----------- - -msibi.utils.error_calculation module ------------------------------------- - -.. automodule:: msibi.utils.error_calculation - :members: - :undoc-members: - :show-inheritance: - -msibi.utils.exceptions module ------------------------------ - -.. automodule:: msibi.utils.exceptions - :members: - :undoc-members: - :show-inheritance: - -msibi.utils.general module --------------------------- - -.. automodule:: msibi.utils.general - :members: - :undoc-members: - :show-inheritance: - - -Module contents ---------------- - -.. automodule:: msibi.utils - :members: - :undoc-members: - :show-inheritance: diff --git a/docs/_build/html/_sources/tutorials/tutorials.txt b/docs/_build/html/_sources/tutorials/tutorials.txt deleted file mode 100644 index e6a14c23..00000000 --- a/docs/_build/html/_sources/tutorials/tutorials.txt +++ /dev/null @@ -1,3 +0,0 @@ -Tutorials ---------- -Coming soon! diff --git a/docs/_build/html/_static/ajax-loader.gif b/docs/_build/html/_static/ajax-loader.gif deleted file mode 100644 index 61faf8ca..00000000 Binary files a/docs/_build/html/_static/ajax-loader.gif and /dev/null differ diff --git a/docs/_build/html/_static/basic.css b/docs/_build/html/_static/basic.css deleted file mode 100644 index 967e36ce..00000000 --- a/docs/_build/html/_static/basic.css +++ /dev/null @@ -1,537 +0,0 @@ -/* - * basic.css - * ~~~~~~~~~ - * - * Sphinx stylesheet -- basic theme. - * - * :copyright: Copyright 2007-2014 by the Sphinx team, see AUTHORS. - * :license: BSD, see LICENSE for details. - * - */ - -/* -- main layout ----------------------------------------------------------- */ - -div.clearer { - clear: both; -} - -/* -- relbar ---------------------------------------------------------------- */ - -div.related { - width: 100%; - font-size: 90%; -} - -div.related h3 { - display: none; -} - -div.related ul { - margin: 0; - padding: 0 0 0 10px; - list-style: none; -} - -div.related li { - display: inline; -} - -div.related li.right { - float: right; - margin-right: 5px; -} - -/* -- sidebar --------------------------------------------------------------- */ - -div.sphinxsidebarwrapper { - 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- } - - // Step 3 - re = /^(.+?)(icate|ative|alize|iciti|ical|ful|ness)$/; - if (re.test(w)) { - var fp = re.exec(w); - stem = fp[1]; - suffix = fp[2]; - re = new RegExp(mgr0); - if (re.test(stem)) - w = stem + step3list[suffix]; - } - - // Step 4 - re = /^(.+?)(al|ance|ence|er|ic|able|ible|ant|ement|ment|ent|ou|ism|ate|iti|ous|ive|ize)$/; - re2 = /^(.+?)(s|t)(ion)$/; - if (re.test(w)) { - var fp = re.exec(w); - stem = fp[1]; - re = new RegExp(mgr1); - if (re.test(stem)) - w = stem; - } - else if (re2.test(w)) { - var fp = re2.exec(w); - stem = fp[1] + fp[2]; - re2 = new RegExp(mgr1); - if (re2.test(stem)) - w = stem; - } - - // Step 5 - re = /^(.+?)e$/; - if (re.test(w)) { - var fp = re.exec(w); - stem = fp[1]; - re = new RegExp(mgr1); - re2 = new RegExp(meq1); - re3 = new RegExp("^" + C + v + "[^aeiouwxy]$"); - if (re.test(stem) || (re2.test(stem) && !(re3.test(stem)))) - w = stem; - } - re = /ll$/; - re2 = new RegExp(mgr1); - if (re.test(w) && re2.test(w)) { - re = /.$/; - w = w.replace(re,""); - } - - // and turn initial Y back to y - if (firstch == "y") - w = firstch.toLowerCase() + w.substr(1); - return w; - } -} - - - -/** - * Simple result scoring code. - */ -var Scorer = { - // Implement the following function to further tweak the score for each result - // The function takes a result array [filename, title, anchor, descr, score] - // and returns the new score. - /* - score: function(result) { - return result[4]; - }, - */ - - // query matches the full name of an object - objNameMatch: 11, - // or matches in the last dotted part of the object name - objPartialMatch: 6, - // Additive scores depending on the priority of the object - objPrio: {0: 15, // used to be importantResults - 1: 5, // used to be objectResults - 2: -5}, // used to be unimportantResults - // Used when the priority is not in the mapping. - objPrioDefault: 0, - - // query found in title - title: 15, - // query found in terms - term: 5 -}; - - -/** - * Search Module - */ -var Search = { - - _index : null, - _queued_query : null, - _pulse_status : -1, - - init : function() { - var params = $.getQueryParameters(); 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      MultiState Iterative Boltzmann Inversion

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      A package to help you manage and run pair potential optimizations using the -multistate iterative Boltzmann inversion procedure.

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      Details of the underlying method and its validation can be found here citation

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      If you use this package please cite the above paper. The BibTeX reference is:

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-      author = "Moore, Timothy C. and Iacovella, Christopher R. and McCabe, Clare",
-      title = "Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion",
-      journal = "The Journal of Chemical Physics",
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      - - \ No newline at end of file diff --git a/docs/_build/html/searchindex.js b/docs/_build/html/searchindex.js deleted file mode 100644 index 15aa6374..00000000 --- a/docs/_build/html/searchindex.js +++ /dev/null @@ -1 +0,0 @@ -Search.setIndex({envversion:42,terms:{all:1,help:[0,1],show:[],queri:[],soon:[1,6],radiu:[],shape:[],paper:0,follow:1,mainli:1,find:[],dynam:1,row:[],yosemit:1,onli:1,depend:[],point:1,except:[],articl:0,window:1,pytest:1,dtype:[],exit:1,save:[],easier:1,them:1,sourc:[],everi:[],format:1,read:1,molecul:1,initi:[],submodul:[],util:[],temperatur:[],volum:0,compute_current_rdf:[],bit:1,associ:[],continuum:1,tail:[],like:1,edit:1,pot_cutoff:[],n_pair:[],list:[],traj:[],separ:[],bool:[],traj_fil:[],each:[],usabl:[],found:0,pot_r:[],page:[4,0],underli:0,upper:[],set:1,specifi:[],analy:1,runscript:[],back:[],procedur:0,status_filenam:[],n_bin:[],see:1,year:0,server:1,todo:[],librari:1,deriv:0,index:[4,0],scale:[],space:[],mbuild:1,"while":1,calc_similar:[],content:[],state:[],moor:0,moore2014:0,chemic:0,method:0,fals:[],machin:1,r_rang:[],full:[],run:[0,1],linear:[],mdtraj:1,whose:[],numer:[],journal:0,hoomd_run_templ:[],here:[0,1],base:1,find_nearest:[],ubuntu:1,path:[],come:[1,6],valu:[],n_iter:[],search:[4,0],iacovella:0,add_stat:[],current:1,simul:[],rdf:[],grain:0,coars:0,gener:[],unsupportedengin:[],com:1,run_query_simul:[],oper:1,pleas:0,via:0,simpli:1,backup:[],christoph:0,clare:0,appli:[],arrai:[],"float":[],number:0,evolut:[],filenam:[],instruct:1,linux:1,constant:[],n_point:[],msibi:[],your:[],unit:1,manag:0,plot:[],git:1,from:[],log:[],script:[],update_potenti:[],mors:[],interact:[],softwar:1,alpha:[],system:1,name:[],compon:[],timothi:0,alpha_form:[],lot:1,recommend:1,save_runscript:[],trajectori:1,molecular:1,type:1,cite:0,more:1,save_current_rdf:[],life:1,table_width:[],option:[],especi:1,save_table_potenti:[],factor:[],worker:[],weight:[],part:[],error_calcul:[],func:[],atom:[],"true":[],hoomd:[],none:[],input:[],"default":[],setup:1,potentials_dir:[],calcul:[],ctk3b:1,can:0,str:[],modul:[],clone:1,pre:1,r_switch:[],comput:[],abov:0,creat:[],give:[],"int":[],anaconda:1,doi:0,ani:1,top_fil:[],repres:[],packag:[],file:[],pip:[],backup_fil:[],f_fit:[],type1:[],sever:1,type2:[],rdf_cutoff:[],develop:1,welcom:[],author:0,perform:1,titl:0,make:1,get:1,mie:[],detail:0,data:1,write:1,python:1,need:1,valid:0,sig:[],state_dir:[],which:[],test:[],you:[0,1],out:[],target:[],singl:[],arr2:[],pair_indic:[],http:[0,1],arr1:[],closest:[],table_potenti:[],optim:[],kelvin:[],org:0,after:[],correct:[],ndarrai:[],mac:1,two:[],distribut:1,thi:0,pair:[],engin:[],cutoff:[],"class":[],physic:0,subpackag:[],target_rdf:[],github:1,orchestr:[],directori:1,entri:1,backup_trajectori:[],object:[],working_dir:[],mccabe:0,travisci:1,bibtex:0,reload_query_trajectori:[],potenti:[],add:[],order:1},objtypes:{},objnames:{},filenames:["index","installation","modules","msibi.utils","index2","msibi","tutorials/tutorials"],titles:["MultiState Iterative Boltzmann Inversion","Installation","msibi","msibi.utils package","Welcome to msibi’s documentation!","msibi package","Tutorials"],objects:{},titleterms:{citat:0,modul:[3,5],submodul:[3,5],indic:[4,0],except:3,packag:[3,5],api:0,tabl:[4,0],pip:1,instal:[0,1],msibi:[4,3,5,2],your:1,from:1,welcom:4,invers:0,content:[3,5],state:5,test:1,document:4,refer:0,sourc:1,optim:5,gener:3,worker:5,util:3,boltzmann:0,error_calcul:3,pair:5,depend:1,subpackag:5,multist:0,iter:0,tutori:[0,6],potenti:5}}) \ No newline at end of file diff --git a/docs/_build/html/tutorials/tutorials.html b/docs/_build/html/tutorials/tutorials.html deleted file mode 100644 index 69a892ab..00000000 --- a/docs/_build/html/tutorials/tutorials.html +++ /dev/null @@ -1,91 +0,0 @@ - - - - - - - - Tutorials — msibi 0.1 documentation - - - - - - - - - - - -
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      - © Copyright 2015, Christoph Klein, Timothy C. Moore. - Created using Sphinx 1.2.3. -
      - - \ No newline at end of file diff --git a/docs/conf.py b/docs/conf.py deleted file mode 100644 index a009e4e4..00000000 --- a/docs/conf.py +++ /dev/null @@ -1,262 +0,0 @@ -# -*- coding: utf-8 -*- -# -# msibi documentation build configuration file, created by -# sphinx-quickstart on Sun Jul 5 15:23:47 2015. -# -# This file is execfile()d with the current directory set to its -# containing dir. -# -# Note that not all possible configuration values are present in this -# autogenerated file. -# -# All configuration values have a default; values that are commented out -# serve to show the default. - -import sys -import os - -# 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. -#sys.path.insert(0, os.path.abspath('.')) - -# -- General configuration ------------------------------------------------ - -# If your documentation needs a minimal Sphinx version, state it here. -#needs_sphinx = '1.0' - -# 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.todo', - 'sphinx.ext.coverage', - 'sphinx.ext.pngmath', -] - -# Add any paths that contain templates here, relative to this directory. -templates_path = ['_templates'] - -# The suffix of source filenames. -source_suffix = '.rst' - -# The encoding of source files. -#source_encoding = 'utf-8-sig' - -# The master toctree document. -master_doc = 'index2' - -# General information about the project. -project = u'msibi' -copyright = u'2015, Christoph Klein, Timothy C. Moore' - -# The version info for the project you're documenting, acts as replacement for -# |version| and |release|, also used in various other places throughout the -# built documents. -# -# The short X.Y version. -version = '0.1' -# The full version, including alpha/beta/rc tags. -release = '0.1' - -# The language for content autogenerated by Sphinx. Refer to documentation -# for a list of supported languages. -#language = None - -# There are two options for replacing |today|: either, you set today to some -# non-false value, then it is used: -#today = '' -# Else, today_fmt is used as the format for a strftime call. -#today_fmt = '%B %d, %Y' - -# List of patterns, relative to source directory, that match files and -# directories to ignore when looking for source files. -exclude_patterns = ['_build'] - -# The reST default role (used for this markup: `text`) to use for all -# documents. -#default_role = None - -# If true, '()' will be appended to :func: etc. cross-reference text. -#add_function_parentheses = True - -# If true, the current module name will be prepended to all description -# unit titles (such as .. function::). -#add_module_names = True - -# If true, sectionauthor and moduleauthor directives will be shown in the -# output. They are ignored by default. -#show_authors = False - -# The name of the Pygments (syntax highlighting) style to use. -pygments_style = 'sphinx' - -# A list of ignored prefixes for module index sorting. -#modindex_common_prefix = [] - -# If true, keep warnings as "system message" paragraphs in the built documents. -#keep_warnings = False - - -# -- 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 = 'default' - -# Theme options are theme-specific and customize the look and feel of a theme -# further. For a list of options available for each theme, see the -# documentation. -#html_theme_options = {} - -# Add any paths that contain custom themes here, relative to this directory. -#html_theme_path = [] - -# The name for this set of Sphinx documents. If None, it defaults to -# " v documentation". -#html_title = None - -# A shorter title for the navigation bar. Default is the same as html_title. -#html_short_title = None - -# The name of an image file (relative to this directory) to place at the top -# of the sidebar. -#html_logo = None - -# The name of an image file (within the static path) to use as favicon of the -# docs. This file should be a Windows icon file (.ico) being 16x16 or 32x32 -# pixels large. -#html_favicon = None - -# 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'] - -# Add any extra paths that contain custom files (such as robots.txt or -# .htaccess) here, relative to this directory. These files are copied -# directly to the root of the documentation. -#html_extra_path = [] - -# If not '', a 'Last updated on:' timestamp is inserted at every page bottom, -# using the given strftime format. -#html_last_updated_fmt = '%b %d, %Y' - -# If true, SmartyPants will be used to convert quotes and dashes to -# typographically correct entities. -#html_use_smartypants = True - -# Custom sidebar templates, maps document names to template names. -#html_sidebars = {} - -# Additional templates that should be rendered to pages, maps page names to -# template names. -#html_additional_pages = {} - -# If false, no module index is generated. -#html_domain_indices = True - -# If false, no index is generated. -#html_use_index = True - -# If true, the index is split into individual pages for each letter. -#html_split_index = False - -# If true, links to the reST sources are added to the pages. -#html_show_sourcelink = True - -# If true, "Created using Sphinx" is shown in the HTML footer. Default is True. -#html_show_sphinx = True - -# If true, "(C) Copyright ..." is shown in the HTML footer. Default is True. -#html_show_copyright = True - -# If true, an OpenSearch description file will be output, and all pages will -# contain a tag referring to it. The value of this option must be the -# base URL from which the finished HTML is served. -#html_use_opensearch = '' - -# This is the file name suffix for HTML files (e.g. ".xhtml"). -#html_file_suffix = None - -# Output file base name for HTML help builder. -htmlhelp_basename = 'msibidoc' - - -# -- Options for LaTeX output --------------------------------------------- - -latex_elements = { -# The paper size ('letterpaper' or 'a4paper'). -#'papersize': 'letterpaper', - -# The font size ('10pt', '11pt' or '12pt'). -#'pointsize': '10pt', - -# Additional stuff for the LaTeX preamble. -#'preamble': '', -} - -# Grouping the document tree into LaTeX files. List of tuples -# (source start file, target name, title, -# author, documentclass [howto, manual, or own class]). -latex_documents = [ - ('index2', 'msibi.tex', u'msibi Documentation', - u'Christoph Klein, Timothy C. Moore', 'manual'), -] - -# The name of an image file (relative to this directory) to place at the top of -# the title page. -#latex_logo = None - -# For "manual" documents, if this is true, then toplevel headings are parts, -# not chapters. -#latex_use_parts = False - -# If true, show page references after internal links. -#latex_show_pagerefs = False - -# If true, show URL addresses after external links. -#latex_show_urls = False - -# Documents to append as an appendix to all manuals. -#latex_appendices = [] - -# If false, no module index is generated. -#latex_domain_indices = True - - -# -- Options for manual page output --------------------------------------- - -# One entry per manual page. List of tuples -# (source start file, name, description, authors, manual section). -man_pages = [ - ('index2', 'msibi', u'msibi Documentation', - [u'Christoph Klein, Timothy C. Moore'], 1) -] - -# If true, show URL addresses after external links. -#man_show_urls = False - - -# -- Options for Texinfo output ------------------------------------------- - -# Grouping the document tree into Texinfo files. List of tuples -# (source start file, target name, title, author, -# dir menu entry, description, category) -texinfo_documents = [ - ('index2', 'msibi', u'msibi Documentation', - u'Christoph Klein, Timothy C. Moore', 'msibi', 'One line description of project.', - 'Miscellaneous'), -] - -# Documents to append as an appendix to all manuals. -#texinfo_appendices = [] - -# If false, no module index is generated. -#texinfo_domain_indices = True - -# How to display URL addresses: 'footnote', 'no', or 'inline'. -#texinfo_show_urls = 'footnote' - -# If true, do not generate a @detailmenu in the "Top" node's menu. -#texinfo_no_detailmenu = False diff --git a/docs/environment-docs.yml b/docs/environment-docs.yml new file mode 100644 index 00000000..707ac0fa --- /dev/null +++ b/docs/environment-docs.yml @@ -0,0 +1,14 @@ +name: msibi-docs +channels: + - conda-forge +dependencies: + - sphinx==7.2.4 + - sphinx_rtd_theme==1.3.0 + - freud >= 3.0 + - gsd >= 3.0 + - hoomd >= 4.0 + - python >= 3.10 + - pandas + - numpy <= 2.0 + - cmeutils >= 1.3 + - more-itertools diff --git a/docs/images/msibi.png b/docs/images/msibi.png new file mode 100644 index 00000000..9a509182 Binary files /dev/null and b/docs/images/msibi.png differ diff --git a/docs/index.rst b/docs/index.rst deleted file mode 100644 index 2f58009c..00000000 --- a/docs/index.rst +++ /dev/null @@ -1,52 +0,0 @@ -.. Multistate Iterative Boltzmann Inversion documentation master file, created by - sphinx-quickstart on Mon Mar 30 14:37:56 2015. - You can adapt this file completely to your liking, but it should at least - contain the root `toctree` directive. - -MultiState Iterative Boltzmann Inversion ----------------------------------------- - -A package to help you manage and run pair potential optimizations using the -multistate iterative Boltzmann inversion procedure. - -Installation ------------- -.. toctree:: - installation - -Tutorials ---------- -.. toctree:: - tutorials/tutorials - -Citation --------- -Details of the underlying method and its validation can be found here |citation| - -If you use this package please cite the above paper. The BibTeX reference is:: - - @article{Moore2014, - author = "Moore, Timothy C. and Iacovella, Christopher R. and McCabe, Clare", - title = "Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion", - journal = "The Journal of Chemical Physics", - year = "2014", - volume = "140", - number = "22", - doi = "http://dx.doi.org/10.1063/1.4880555" - } - -API Reference -------------- -.. toctree:: - msibi - msibi.utils - -Indices and tables -================== - -* :ref:`genindex` -* :ref:`modindex` -* :ref:`search` - -.. |citation| image:: https://img.shields.io/badge/DOI-10.1063%2F1.4880555-blue.svg - :target: http://dx.doi.org/10.1063/1.4880555 diff --git a/docs/installation.rst b/docs/installation.rst deleted file mode 100644 index a5f3d9bb..00000000 --- a/docs/installation.rst +++ /dev/null @@ -1,49 +0,0 @@ -============ -Installation -============ - -Install with pip ----------------- -Coming soon! - -Install from source -------------------- -:: - - $ git clone https://github.com/ctk3b/msibi - $ cd msibi - $ python setup.py install - -Dependencies ------------- -To use mbuild, the following libraries and software will need to be installed. - - Linux, Mac OS X or Windows operating system - We develop mainly on 64-bit OS X Yosemite and Windows 7 machines. - TravisCI is currently only set up to perform testing on Ubuntu 12.04 - LTS Server Edition 64 bit - - `Python `_ = 2.7 or 3.3+ - TravisCI currently tests on 2.7, 3.3 and 3.4. - - `MDTraj `_ >=1.0.0 - MDTraj is a Python library for reading, writing and analyizing - molecular dynamics trajectories. mBuild uses MDTraj as an entry and - exit point for several types of molecule data formats. See their - installation instructions - `here `_. - -To make your life easier, we recommend that you use a pre-packaged Python -distribution like `Continuum's Anaconda `_ -in order to get all of the dependencies. - -Testing your installation -------------------------- - -mBuild uses `py.test` for unit testing. To run them simply type run the -following while in the base directory:: - - $ pip install pytest - $ py.test - -We need a LOT more tests so any help here is especially welcome! diff --git a/docs/make.bat b/docs/make.bat index 33646f5a..dc1312ab 100644 --- a/docs/make.bat +++ b/docs/make.bat @@ -1,53 +1,16 @@ @ECHO OFF +pushd %~dp0 + REM Command file for Sphinx documentation if "%SPHINXBUILD%" == "" ( set SPHINXBUILD=sphinx-build ) -set BUILDDIR=_build -set ALLSPHINXOPTS=-d %BUILDDIR%/doctrees %SPHINXOPTS% . -set I18NSPHINXOPTS=%SPHINXOPTS% . -if NOT "%PAPER%" == "" ( - set ALLSPHINXOPTS=-D latex_paper_size=%PAPER% %ALLSPHINXOPTS% - set I18NSPHINXOPTS=-D latex_paper_size=%PAPER% %I18NSPHINXOPTS% -) - -if "%1" == "" goto help - -if "%1" == "help" ( - :help - echo.Please use `make ^` where ^ is one of - echo. html to make standalone HTML files - echo. dirhtml to make HTML files named index.html in directories - echo. singlehtml to make a single large HTML file - echo. pickle to make pickle files - echo. json to make JSON files - echo. htmlhelp to make HTML files and a HTML help project - echo. qthelp to make HTML files and a qthelp project - echo. devhelp to make HTML files and a Devhelp project - echo. epub to make an epub - echo. latex to make LaTeX files, you can set PAPER=a4 or PAPER=letter - echo. text to make text files - echo. man to make manual pages - echo. texinfo to make Texinfo files - echo. gettext to make PO message catalogs - echo. changes to make an overview over all changed/added/deprecated items - echo. xml to make Docutils-native XML files - echo. pseudoxml to make pseudoxml-XML files for display purposes - echo. linkcheck to check all external links for integrity - echo. doctest to run all doctests embedded in the documentation if enabled - goto end -) - -if "%1" == "clean" ( - for /d %%i in (%BUILDDIR%\*) do rmdir /q /s %%i - del /q /s %BUILDDIR%\* - goto end -) - +set SOURCEDIR=source +set BUILDDIR=build -%SPHINXBUILD% 2> nul +%SPHINXBUILD% >NUL 2>NUL if errorlevel 9009 ( echo. echo.The 'sphinx-build' command was not found. Make sure you have Sphinx @@ -56,187 +19,17 @@ if errorlevel 9009 ( echo.may add the Sphinx directory to PATH. echo. echo.If you don't have Sphinx installed, grab it from - echo.http://sphinx-doc.org/ + echo.https://www.sphinx-doc.org/ exit /b 1 ) -if "%1" == "html" ( - %SPHINXBUILD% -b html %ALLSPHINXOPTS% %BUILDDIR%/html - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The HTML pages are in %BUILDDIR%/html. - goto end -) - -if "%1" == "dirhtml" ( - %SPHINXBUILD% -b dirhtml %ALLSPHINXOPTS% %BUILDDIR%/dirhtml - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The HTML pages are in %BUILDDIR%/dirhtml. - goto end -) - -if "%1" == "singlehtml" ( - %SPHINXBUILD% -b singlehtml %ALLSPHINXOPTS% %BUILDDIR%/singlehtml - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The HTML pages are in %BUILDDIR%/singlehtml. - goto end -) - -if "%1" == "pickle" ( - %SPHINXBUILD% -b pickle %ALLSPHINXOPTS% %BUILDDIR%/pickle - if errorlevel 1 exit /b 1 - echo. - echo.Build finished; now you can process the pickle files. - goto end -) - -if "%1" == "json" ( - %SPHINXBUILD% -b json %ALLSPHINXOPTS% %BUILDDIR%/json - if errorlevel 1 exit /b 1 - echo. - echo.Build finished; now you can process the JSON files. - goto end -) - -if "%1" == "htmlhelp" ( - %SPHINXBUILD% -b htmlhelp %ALLSPHINXOPTS% %BUILDDIR%/htmlhelp - if errorlevel 1 exit /b 1 - echo. - echo.Build finished; now you can run HTML Help Workshop with the ^ -.hhp project file in %BUILDDIR%/htmlhelp. - goto end -) - -if "%1" == "qthelp" ( - %SPHINXBUILD% -b qthelp %ALLSPHINXOPTS% %BUILDDIR%/qthelp - if errorlevel 1 exit /b 1 - echo. - echo.Build finished; now you can run "qcollectiongenerator" with the ^ -.qhcp project file in %BUILDDIR%/qthelp, like this: - echo.^> qcollectiongenerator %BUILDDIR%\qthelp\MultistateIterativeBoltzmannInversion.qhcp - echo.To view the help file: - echo.^> assistant -collectionFile %BUILDDIR%\qthelp\MultistateIterativeBoltzmannInversion.ghc - goto end -) - -if "%1" == "devhelp" ( - %SPHINXBUILD% -b devhelp %ALLSPHINXOPTS% %BUILDDIR%/devhelp - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. - goto end -) - -if "%1" == "epub" ( - %SPHINXBUILD% -b epub %ALLSPHINXOPTS% %BUILDDIR%/epub - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The epub file is in %BUILDDIR%/epub. - goto end -) - -if "%1" == "latex" ( - %SPHINXBUILD% -b latex %ALLSPHINXOPTS% %BUILDDIR%/latex - if errorlevel 1 exit /b 1 - echo. - echo.Build finished; the LaTeX files are in %BUILDDIR%/latex. - goto end -) - -if "%1" == "latexpdf" ( - %SPHINXBUILD% -b latex %ALLSPHINXOPTS% %BUILDDIR%/latex - cd %BUILDDIR%/latex - make all-pdf - cd %BUILDDIR%/.. - echo. - echo.Build finished; the PDF files are in %BUILDDIR%/latex. - goto end -) - -if "%1" == "latexpdfja" ( - %SPHINXBUILD% -b latex %ALLSPHINXOPTS% %BUILDDIR%/latex - cd %BUILDDIR%/latex - make all-pdf-ja - cd %BUILDDIR%/.. - echo. - echo.Build finished; the PDF files are in %BUILDDIR%/latex. - goto end -) - -if "%1" == "text" ( - %SPHINXBUILD% -b text %ALLSPHINXOPTS% %BUILDDIR%/text - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The text files are in %BUILDDIR%/text. - goto end -) - -if "%1" == "man" ( - %SPHINXBUILD% -b man %ALLSPHINXOPTS% %BUILDDIR%/man - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The manual pages are in %BUILDDIR%/man. - goto end -) - -if "%1" == "texinfo" ( - %SPHINXBUILD% -b texinfo %ALLSPHINXOPTS% %BUILDDIR%/texinfo - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The Texinfo files are in %BUILDDIR%/texinfo. - goto end -) - -if "%1" == "gettext" ( - %SPHINXBUILD% -b gettext %I18NSPHINXOPTS% %BUILDDIR%/locale - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The message catalogs are in %BUILDDIR%/locale. - goto end -) - -if "%1" == "changes" ( - %SPHINXBUILD% -b changes %ALLSPHINXOPTS% %BUILDDIR%/changes - if errorlevel 1 exit /b 1 - echo. - echo.The overview file is in %BUILDDIR%/changes. - goto end -) - -if "%1" == "linkcheck" ( - %SPHINXBUILD% -b linkcheck %ALLSPHINXOPTS% %BUILDDIR%/linkcheck - if errorlevel 1 exit /b 1 - echo. - echo.Link check complete; look for any errors in the above output ^ -or in %BUILDDIR%/linkcheck/output.txt. - goto end -) - -if "%1" == "doctest" ( - %SPHINXBUILD% -b doctest %ALLSPHINXOPTS% %BUILDDIR%/doctest - if errorlevel 1 exit /b 1 - echo. - echo.Testing of doctests in the sources finished, look at the ^ -results in %BUILDDIR%/doctest/output.txt. - goto end -) +if "%1" == "" goto help -if "%1" == "xml" ( - %SPHINXBUILD% -b xml %ALLSPHINXOPTS% %BUILDDIR%/xml - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The XML files are in %BUILDDIR%/xml. - goto end -) +%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% +goto end -if "%1" == "pseudoxml" ( - %SPHINXBUILD% -b pseudoxml %ALLSPHINXOPTS% %BUILDDIR%/pseudoxml - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The pseudo-XML files are in %BUILDDIR%/pseudoxml. - goto end -) +:help +%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% :end +popd diff --git a/docs/modules.rst b/docs/modules.rst deleted file mode 100644 index 0c967cd7..00000000 --- a/docs/modules.rst +++ /dev/null @@ -1,7 +0,0 @@ -msibi -===== - -.. toctree:: - :maxdepth: 4 - - msibi diff --git a/docs/msibi.rst b/docs/msibi.rst deleted file mode 100644 index 4afc9f0d..00000000 --- a/docs/msibi.rst +++ /dev/null @@ -1,61 +0,0 @@ -msibi package -============= - -Subpackages ------------ - -.. toctree:: - - msibi.utils - -Submodules ----------- - -msibi.optimize module ---------------------- - -.. automodule:: msibi.optimize - :members: - :undoc-members: - :show-inheritance: - -msibi.pair module ------------------ - -.. automodule:: msibi.pair - :members: - :undoc-members: - :show-inheritance: - -msibi.potentials module ------------------------ - -.. automodule:: msibi.potentials - :members: - :undoc-members: - :show-inheritance: - -msibi.state module ------------------- - -.. automodule:: msibi.state - :members: - :undoc-members: - :show-inheritance: - -msibi.workers module --------------------- - -.. automodule:: msibi.workers - :members: - :undoc-members: - :show-inheritance: - - -Module contents ---------------- - -.. automodule:: msibi - :members: - :undoc-members: - :show-inheritance: diff --git a/docs/msibi.utils.rst b/docs/msibi.utils.rst deleted file mode 100644 index d8bb5a6b..00000000 --- a/docs/msibi.utils.rst +++ /dev/null @@ -1,38 +0,0 @@ -msibi.utils package -=================== - -Submodules ----------- - -msibi.utils.error_calculation module ------------------------------------- - -.. automodule:: msibi.utils.error_calculation - :members: - :undoc-members: - :show-inheritance: - -msibi.utils.exceptions module ------------------------------ - -.. automodule:: msibi.utils.exceptions - :members: - :undoc-members: - :show-inheritance: - -msibi.utils.general module --------------------------- - -.. automodule:: msibi.utils.general - :members: - :undoc-members: - :show-inheritance: - - -Module contents ---------------- - -.. automodule:: msibi.utils - :members: - :undoc-members: - :show-inheritance: diff --git a/docs/source/conf.py b/docs/source/conf.py new file mode 100644 index 00000000..e8ab41d1 --- /dev/null +++ b/docs/source/conf.py @@ -0,0 +1,35 @@ +# Configuration file for the Sphinx documentation builder. +# +# For the full list of built-in configuration values, see the documentation: +# https://www.sphinx-doc.org/en/master/usage/configuration.html + +# -- Project information ----------------------------------------------------- +# https://www.sphinx-doc.org/en/master/usage/configuration.html#project-information + +import os +import sys + +project = "msibi" +sys.path.insert(0, os.path.abspath("../..")) + +# -- General configuration --------------------------------------------------- +# https://www.sphinx-doc.org/en/master/usage/configuration.html#general-configuration + +extensions = [ + "sphinx.ext.autodoc", + "sphinx.ext.napoleon", + "sphinx.ext.mathjax", +] +autodoc_mock_imports = [] + +templates_path = ["_templates"] +exclude_patterns = ["_build", "Thumbs.db", ".DS_Store"] +nbsphinx_execute = "never" +nbsphinx_allow_errors = True +source_suffix = [".rst"] + +# -- Options for HTML output ------------------------------------------------- +# https://www.sphinx-doc.org/en/master/usage/configuration.html#options-for-html-output + +html_theme = "sphinx_rtd_theme" +html_static_path = ["_static"] diff --git a/docs/source/forces.rst b/docs/source/forces.rst new file mode 100644 index 00000000..e9857203 --- /dev/null +++ b/docs/source/forces.rst @@ -0,0 +1,29 @@ +Forces +====== + +.. py:currentmodule:: msibi.force + +.. toctree:: + :maxdepth: 1 + +.. rubric:: Overview + +.. autoclass:: msibi.forces.Force + :members: + :show-inheritance: + +.. autoclass:: msibi.forces.Bond + :members: + :show-inheritance: + +.. autoclass:: msibi.forces.Angle + :members: + :show-inheritance: + +.. autoclass:: msibi.forces.Pair + :members: + :show-inheritance: + +.. autoclass:: msibi.forces.Dihedral + :members: + :show-inheritance: diff --git a/docs/source/index.rst b/docs/source/index.rst new file mode 100644 index 00000000..4d2ff728 --- /dev/null +++ b/docs/source/index.rst @@ -0,0 +1,52 @@ +MSIBI: Multi-state Iterative Boltzmann Inversion +============================================================================================= + +This is a python package that implements the MSIBI coarse-graining method for molecular dynamics. + + +Quick start +=========== +.. toctree:: + installation + + +Resources +========= + +- `GitHub Repository `_: Source code and issue tracker. + +- `MSIBI paper `_: Explanation of the MSIBI method. + + +.. toctree:: + :maxdepth: 1 + :caption: Python API + + optimize + forces + state + + +Citation +======== +If you use msibi in your research, please cite the following paper: + +.. code-block:: bibtex + + @article{Moore2014, + author = "Moore, Timothy C. and Iacovella, Christopher R. and McCabe, Clare", + title = "Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion", + journal = "The Journal of Chemical Physics", + year = "2014", + volume = "140", + number = "22", + doi = "http://dx.doi.org/10.1063/1.4880555" + } + + +Indices and tables +================== + +* :ref:`genindex` +* :ref:`modindex` +* :ref:`search` diff --git a/docs/source/installation.rst b/docs/source/installation.rst new file mode 100644 index 00000000..016cb027 --- /dev/null +++ b/docs/source/installation.rst @@ -0,0 +1,37 @@ +============ +Installation +============ + +Install from anaconda (Coming Soon) +--------------------------------------- +msibi is available on `conda-forge `_ +:: + + $ mamba install -c conda-forge msibi + + +Install from source +--------------------------------------- + +1. Clone this repository: +:: + + $ git clone git@github.com:mosdef-hub/msibi.git + $ cd msibi + +2. Set up and activate environment: +:: + + $ mamba env create -f environment.yml + $ mamba activate msibi + $ python -m pip install . + +.. note:: + + To install a GPU compatible version of HOOMD-blue in your msibi environment, you need to manually set the CUDA version **before installing msibi**. + This is to ensure that the HOOMD build pulled from conda-forge is compatible with your CUDA version. + To set the CUDA version, run the following command before installing msibi:: + + $ export CONDA_OVERRIDE_CUDA="[YOUR_CUDA_VERSION]" + + Please see the `HOOMD-blue installation instructions `_ for more information. diff --git a/docs/source/optimize.rst b/docs/source/optimize.rst new file mode 100644 index 00000000..e9177ed8 --- /dev/null +++ b/docs/source/optimize.rst @@ -0,0 +1,16 @@ +Optimize +======== + +.. rubric:: Overview + +.. py:currentmodule:: msibi.optimize + +.. rubric:: Details + +.. automodule:: msibi.optimize + :members: + +.. rubric:: Modules + +.. toctree:: + :maxdepth: 1 diff --git a/docs/source/state.rst b/docs/source/state.rst new file mode 100644 index 00000000..4920943d --- /dev/null +++ b/docs/source/state.rst @@ -0,0 +1,14 @@ +State +===== + +.. rubric:: Overview + +.. py:currentmodule:: msibi.state + +.. rubric:: Details + +.. automodule:: msibi.state + :members: + +.. toctree:: + :maxdepth: 1 diff --git a/docs/tutorials/tutorials.rst b/docs/tutorials/tutorials.rst deleted file mode 100644 index e6a14c23..00000000 --- a/docs/tutorials/tutorials.rst +++ /dev/null @@ -1,3 +0,0 @@ -Tutorials ---------- -Coming soon! diff --git a/environment-dev.yml b/environment-dev.yml new file mode 100644 index 00000000..704455a1 --- /dev/null +++ b/environment-dev.yml @@ -0,0 +1,15 @@ +name: msibi-dev +channels: +- conda-forge +dependencies: +- freud >=3.0 +- gsd >=3.0 +- hoomd >=4.0 +- python >=3.10 +- pandas +- cmeutils >=1.3 +- numpy <2.0 +- more-itertools +- pytest +- pytest-cov +- pre-commit diff --git a/environment.yml b/environment.yml index 5bc07a87..4731fe2c 100644 --- a/environment.yml +++ b/environment.yml @@ -1,11 +1,12 @@ -name: test-environment +name: msibi channels: -- omnia -- glotzer -- defaults +- conda-forge dependencies: -- numpy -- mdtraj -- hoomd -- pytest >=3.0 -- pytest-cov +- freud >=3.0 +- gsd >=3.0 +- hoomd >=4.0 +- python >=3.10 +- pandas +- cmeutils >=1.3 +- numpy <2.0 +- more-itertools diff --git a/msibi/__init__.py b/msibi/__init__.py index bc12ed3a..165fdf63 100644 --- a/msibi/__init__.py +++ b/msibi/__init__.py @@ -1,9 +1,16 @@ -from msibi.optimize import MSIBI -from msibi.pair import Pair -from msibi.potentials import * -from msibi.state import State +# isort: skip_file +from .__version__ import __version__ +from .state import State +from .forces import Angle, Bond, Dihedral, Pair +from .optimize import MSIBI -__all__ = ['MSIBI', 'Pair', 'State', - - # Potentials. - 'mie', 'morse'] +__all__ = [ + "__version__", + "MSIBI", + "Pair", + "State", + "Bond", + "Angle", + "Dihedral", + "utils", +] diff --git a/msibi/__version__.py b/msibi/__version__.py new file mode 100644 index 00000000..3dc1f76b --- /dev/null +++ b/msibi/__version__.py @@ -0,0 +1 @@ +__version__ = "0.1.0" diff --git a/msibi/forces.py b/msibi/forces.py new file mode 100644 index 00000000..01c0df21 --- /dev/null +++ b/msibi/forces.py @@ -0,0 +1,1126 @@ +import os +import warnings +from typing import Union + +import matplotlib.pyplot as plt +import numpy as np +import pandas as pd +from cmeutils.structure import ( + angle_distribution, + bond_distribution, + dihedral_distribution, + gsd_rdf, +) + +import msibi +from msibi.potentials import ( + bond_correction, + lennard_jones, + pair_correction, + polynomial_potential, +) +from msibi.utils.error_calculation import calc_similarity +from msibi.utils.smoothing import savitzky_golay +from msibi.utils.sorting import natural_sort + + +class Force: + """ + Base class from which other forces inherit. + Don't use this class directly, instead use + msibi.forces.Bond, msibi.forces.Angle, msibi.forces.Pair, + and msibi.forces.Dihedral. + + Notes + ----- + Forces in MSIBI can either be held constant (i.e. fixed) or + optimized (i.e. mutable). + Only one type of force can be optimized at a time. + For example, you can optimize multiple angle potentials + during one optimization run, but you cannot + optimize a pair and an angle potential in the same + optimization run. + + Parameters + ---------- + name : str, required + The name of the type in the Force. + Must match the names found in the State's .gsd trajectory file. + optimize : bool, required + Set to `True` if this force is to be mutable and optimized. + Set to `False` if this force is to be held constant while + other forces are optimized. + nbins : int, optional + This must be a positive integer if this force is being optimized. + nbins is used to setting the potenials independent varible (x) range + and step size (dx). + It is also used in determining the bin size of the target and query + distributions. + If this force is not being optimied, leave this as `None`. + correction_form: str, optional, default `linear` + The type of correciton to apply to the head + and tail of the force (only the head for msibi.forc.Pair). + Right now, only "linear" is supported. + + """ + + def __init__( + self, + name: str, + optimize: bool, + nbins: int = None, + correction_form: str = "linear", + ): + if optimize and nbins is None or nbins and nbins <= 0: + raise ValueError( + "If a force is set to be optimized, nbins must be " + "a positive, non-zero integer." + ) + self.name = name + self.optimize = optimize + self.correction_form = correction_form + self.format = None + self.xmin = None + self.xmax = None + self.dx = None + self.x_range = None + self.potential_history = [] + self._potential = None + self._smoothing_window = 3 + self._smoothing_order = 1 + self._nbins = nbins + self._states = dict() + self._head_correction_history = [] + self._tail_correction_history = [] + self._learned_potential_history = [] + + def __repr__(self): + return ( + f"Type: {self.__class__}; " + + f"Name: {self.name}; " + + f"Optimize: {self.optimize}" + ) + + @property + def potential(self) -> np.ndarray: + """The potential energy values V(x).""" + if self.format != "table": + warnings.warn(f"{self} is not using a table potential.") + return self._potential + + @potential.setter + def potential(self, array): + if self.format != "table": + # TODO: Make custom error for this + raise ValueError( + "Setting potential arrays can only be done " + "for Forces that utilize tables. " + "See msibi.forces.Force.set_polynomial() or " + "msibi.forces.Force.set_from_file()" + ) + self._potential = array + + @property + def force(self) -> np.ndarray: + """The force values F(x).""" + if self.format != "table": + warnings.warn(f"{self} is not using a table potential.") + return None + return -1.0 * np.gradient(self.potential, self.dx) + + @property + def smoothing_window(self) -> int: + """Window size used in smoothing the distributions and potentials.""" + return self._smoothing_window + + @smoothing_window.setter + def smoothing_window(self, value: int): + """Window size used in smoothing the distributions and potentials. + + Notes + ----- + After you have created your State and Force objects, change + this property and check the effect on distributions using + `msibi.forces.Force.plot_distribution_comparison()` before + running optimizaitons. + + Also see: + msibi.forces.Force.nbins + msibi.forces.Foce.smoothing_order + """ + if not isinstance(value, int) or value <= 0: + raise ValueError("The smoothing window must be an integer.") + self._smoothing_window = value + for state in self._states: + self._add_state(state) + + @property + def smoothing_order(self) -> int: + """The order used in smoothing the distributions.""" + return self._smoothing_order + + @smoothing_order.setter + def smoothing_order(self, value: int): + """The order used in smoothing distributions and potentials. + + Notes + ----- + After you have created your State and Force objects, change + this property and check the effect on distributions using + `msibi.forces.Force.plot_distribution_comparison()` before + running optimizaitons. + + Also see: + msibi.forces.Force.smoothing_window + msibi.forces.Foce.nbins + """ + if not isinstance(value, int) or value <= 0: + raise ValueError("The smoothing order must be an integer.") + self._smoothing_order = value + for state in self._states: + self._add_state(state) + + @property + def nbins(self) -> int: + """The number of bins used in calculating distributions and + used in the x-range of the potential. + """ + return self._nbins + + @nbins.setter + def nbins(self, value: int): + """The number of bins used in calculating distributions and + used in the x-range of the potential. + + Notes + ----- + After you have created your State and Force objects, change + this property and check the effect on distributions using + `msibi.forces.Force.plot_distribution_comparison()` before + running optimizaitons. + + Also see: + msibi.forces.Force.smoothing_window + msibi.forces.Foce.smoothing_order + """ + if not isinstance(value, int) or value <= 0: + raise ValueError("nbins must be an integer.") + self._nbins = value + for state in self._states: + self._add_state(state) + + def smooth_potential(self) -> None: + """Smooth and overwrite the current potential. + + Note + ---- + This uses a Savitzky Golay smoothing algorithm where the + window size and order parameters are set by + msibi.forces.Force.smoothing_window and + msibi.forces.Force.smoothing_order. + Both of these can be changed using their respective setters. + + """ + if self.format != "table": + raise RuntimeError( + "This force is not a table potential and is not mutable." + ) + potential = np.copy(self.potential) + self.potential = savitzky_golay( + y=potential, + window_size=self.smoothing_window, + order=self.smoothing_order, + ) + + def save_potential(self, file_path: str) -> None: + """Save the x-range, potential and force to a csv file. + + Parameters + ---------- + file_path : str, required + File path and name to save table potential to. + + Notes + ----- + This method uses pandas.DataFrame.to_csv() and saves the data + in with column labels of 'x', 'potential', 'force'. + + If you want to smooth the final potential, use + msibi.forces.Force.smooth_potential() before + calling this method. + + """ + if self.format != "table": + raise RuntimeError( + "This force is not a table potential and " + "cannot be saved to a pandas DataFrame csv." + ) + df = pd.DataFrame( + { + "x": self.x_range, + "potential": self.potential, + "force": self.force, + } + ) + df.to_csv(file_path, index=False) + + def save_potential_history(self, file_path: str) -> None: + """Save the potential history of the force to a `npy` file. + + Parameters + ---------- + file_path : str, required + File path and name to save table potential history to. + """ + if self.format != "table": + raise RuntimeError( + "This force is not a table potential and " + "cannot be saved to a .npy file." + ) + np.save(file_path, np.asarray(self.potential_history)) + + def save_state_data(self, state: msibi.state.State, file_path: str) -> None: + """Save the distribution data of a state as a a dictionary to a `npz` file. + + Parameters + ---------- + state : msibi.state.State, required + The state to use in finding the target distribution. + file_path : str, required + File path and name to save the `npz` file. + """ + state_dict = self._states[state] + state_data = { + "target_distribution": state_dict["target_distribution"], + "current_distribution": state_dict["current_distribution"], + "distribution_history": np.asarray( + state_dict["distribution_history"] + ), + "f_fit": np.asarray(state_dict["f_fit"]), + } + np.savez(file_path, **state_data) + + def target_distribution(self, state: msibi.state.State) -> np.ndarray: + """The target structural distribution corresponding to this foce. + + Parameters + ---------- + state : msibi.state.State, required + The state to use in finding the target distribution. + """ + return self._states[state]["target_distribution"] + + def plot_target_distribution( + self, state: msibi.state.State, file_path=None + ) -> None: + """ + Quick plotting function that shows the target structural + distribution corresponding to the force and a state point. + + Parameters + ---------- + state : msibi.state.State, required + The state to use in finding the target distribution. + file_path : str, optional + If given, the plot will be saved to this location. + + Notes + ----- + Use this to see how the shape of the target distribution is + affected by your choices for nbins, smoothing window, + and smoothing order. + """ + # TODO: Make custom error + if not self.optimize: + raise RuntimeError( + "This force object is not set to be optimized. " + "The target distribution is not calculated." + ) + target = self.target_distribution(state) + plt.title(f"State {state.name}: {self.name} Target") + plt.ylabel("P(x)") + plt.xlabel("x") + plt.plot(target[:, 0], target[:, 1]) + if self.smoothing_window: + y_smoothed = savitzky_golay( + target[:, 1], + window_size=self.smoothing_window, + order=self.smoothing_order, + ) + plt.plot(target[:, 0], y_smoothed, label="Smoothed") + plt.legend() + if file_path: + plt.savefig(file_path) + + def plot_fit_scores(self, state: msibi.state.State, file_path=None) -> None: + """Plots the evolution of the distribution matching evolution. + + Parameters + ---------- + state : msibi.state.State, required + The state to use in finding the target distribution. + file_path : str, optional + If given, the plot will be saved to this location. + """ + if not self.optimize: + raise RuntimeError("This force object is not set to be optimized.") + plt.plot(self._states[state]["f_fit"], "o-") + plt.xlabel("Iteration") + plt.ylabel("Fit Score") + plt.title(f"State {state.name}: {self.name} Fit Score") + if file_path: + plt.savefig(file_path) + + def plot_potentials( + self, file_path=None, xlim=(1, 2), ylim=(-10, 40) + ) -> None: + """Plots the optimized potential energy. + + Parameters + ---------- + file_path : str, optional + If given, the plot will be saved to this location. + """ + plt.plot(self.x_range, self.potential, "o-") + plt.xlim(xlim) + plt.ylim(ylim) + plt.xlabel("x") + plt.ylabel("Potential") + plt.title(f"{self.name} Potential") + if file_path: + plt.savefig(file_path) + + def plot_potential_history( + self, file_path=None, xlim=(1, 2), ylim=(-10, 40) + ) -> None: + """Plots the history of the optimized potential energy. + + Parameters + ---------- + file_path : str, optional + If given, the plot will be saved to this location. + xlim : Iterable of length two + Sets the x-axis limits on the plot. + ylim : Iterable of length two + Sets the y-axis limits on the plot. + """ + for i, pot in enumerate(self.potential_history): + plt.plot(self.x_range, pot, "o-", label=i) + + plt.xlim(xlim) + plt.ylim(ylim) + plt.legend(bbox_to_anchor=(1.05, 1)) + plt.xlabel("x") + plt.ylabel("Potential") + plt.title(f"{self.name} Potential History") + if file_path: + plt.savefig(file_path, bbox_inches="tight") + + def plot_distribution_comparison( + self, state: msibi.state.State, file_path=None + ): + final_dist = self.distribution_history(state=state)[-1] + target_dist = self.target_distribution(state=state) + + plt.plot(final_dist[:, 0], final_dist[:, 1], "o-", label="MSIBI") + plt.plot(target_dist[:, 0], target_dist[:, 1], "o-", label="Target") + + plt.legend() + plt.xlabel("x") + plt.ylabel("P(x)") + if file_path: + plt.savefig(file_path) + + def distribution_history(self, state: msibi.state.State) -> np.ndarray: + """Get the complete query distribution history for a given state. + + Parameters + ---------- + state : msibi.state.State, required + The state to use for calculating the distribution. + + """ + return self._states[state]["distribution_history"] + + def set_target_distribution(self, state: msibi.state.State, array) -> None: + """Store the target distribution for a given state. + + Parameters + ---------- + state: msibi.state.State + The state used in finding the distribution. + """ + self._states[state]["target_distribution"] = array + + def current_distribution( + self, state: msibi.state.State, query: bool = True + ) -> np.ndarray: + """Returns the corresponding distrubution from the most recent + query simulation. + + Parameters + ---------- + state : msibi.state.State, required + The state to use for calculating the distribution. + """ + return self._get_state_distribution(state, query) + + def distribution_fit(self, state: msibi.state.State) -> float: + """Get the fit score from the most recent query simulation. + + Parameters + ---------- + state : msibi.state.State, required + The state to use for calculating the distribution. + """ + return self._calc_fit(state) + + def set_polynomial( + self, + k4: Union[float, int], + k3: Union[float, int], + k2: Union[float, int], + x0: Union[float, int], + x_min: Union[float, int], + x_max: Union[float, int], + ) -> None: + """Set a potential based on the following function: + + :math:`V(x) = k4(x-x_{0})^{4} + k3(x-x_{0})^{3} + k2(x-x_{0})^{2}` + + Using this method will create a table potential V(x) over the range + x_min - x_max. + + This should be the potential form of choice when setting an initial + guess potential for the force to be optimized. + + Parameters + ---------- + x0, k4, k3, k2 : float, required + The paraters used in the V(x) function described above + x_min : float, required + The lower bound of the potential range + x_max : float, required + The upper bound of the potential range + """ + self.format = "table" + self.x_min = x_min + self.x_max = x_max + self.dx = x_max / self.nbins + if isinstance(self, msibi.forces.Dihedral): + self.dx *= 2 + self.x_range = np.arange(x_min, x_max + self.dx / 2, self.dx) + else: + self.x_range = np.arange(x_min, x_max + self.dx, self.dx) + self.potential = polynomial_potential(self.x_range, x0, k4, k3, k2) + self.force_init = "Table" + self.force_entry = self._table_entry() + + def set_from_file(self, file_path: str) -> None: + """Set a potential from a csv file. + + Parameters: + ----------- + file_path : str, required + The full path to the table potential csv file. + + Notes: + ------ + This uses pandas.DataFrame.read_csv and expects + column names of 'x', 'potential', and 'force'. + + Use this potential setter to set a potential from a previous MSIBI run. + For example, use the final potential files from a bond-optimization IBI + run to set a static coarse-grained bond potential while you perform + IBI runs on angle and/or pair potentials. + + Also see: msibi.forces.Force.save_potential() + """ + self.format = "table" + df = pd.read_csv(file_path) + self.x_range = df["x"].values + self.potential = df["potential"].values + self.dx = np.round(self.x_range[1] - self.x_range[0], 3) + self.x_min = self.x_range[0] + self.x_max = self.x_range[-1] + self.dx + self.force_init = "Table" + + def _add_state(self, state): + """Add a state to be used in optimizing this Force. + + Parameters + ---------- + state : msibi.state.State + Instance of a State object previously created. + """ + if self.optimize: + target_distribution = self._get_state_distribution( + state=state, query=False + ) + if self.smoothing_window and self.smoothing_order: + target_distribution[:, 1] = savitzky_golay( + y=target_distribution[:, 1], + window_size=self.smoothing_window, + order=self.smoothing_order, + deriv=0, + ) + + else: + target_distribution = None + self._states[state] = { + "target_distribution": target_distribution, + "current_distribution": None, + "alpha0": state.alpha0, + "f_fit": [], + "distribution_history": [], + "path": state.dir, + } + + def _compute_current_distribution(self, state: msibi.state.State) -> None: + """Find the current distribution of the query trajectory. + + Parameters + ---------- + state : msibi.state.State + Instance of a State object previously created. + """ + distribution = self._get_state_distribution(state, query=True) + if self.smoothing_window and self.smoothing_order: + distribution[:, 1] = savitzky_golay( + y=distribution[:, 1], + window_size=self.smoothing_window, + order=self.smoothing_order, + deriv=0, + ) + negative_idx = np.where(distribution[:, 1] < 0)[0] + distribution[:, 1][negative_idx] = 0 + self._states[state]["current_distribution"] = distribution + + f_fit = calc_similarity( + distribution[:, 1], self._states[state]["target_distribution"][:, 1] + ) + self._states[state]["f_fit"].append(f_fit) + + def _get_state_distribution( + self, state: msibi.state.State, query: bool + ) -> np.ndarray: + """Get the corresponding distrubiton for a given state. + + Parameters + ---------- + state: msibi.state.State + State used in calculating the distribution. + query: bool + If True, uses the most recent query trajectory. + If False, uses the state's target trajectory. + """ + if query: + traj = state.query_traj + else: + traj = state.traj_file + return self._get_distribution(state=state, gsd_file=traj) + + def _save_current_distribution( + self, state: msibi.state.State, iteration: int + ) -> None: + """Save the corresponding distrubiton for a given state to a file. + + Parameters + ---------- + state : State + The state used in finding the distribution. + iteration : int + Current iteration step, used in the filename. + """ + distribution = self._states[state]["current_distribution"] + distribution[:, 0] -= self.dx / 2 + fname = f"dist_{self.name}-state_{state.name}-step_{iteration}.txt" + fpath = os.path.join(state.dir, fname) + np.savetxt(fpath, distribution) + + def _update_potential(self) -> None: + """Compare distributions of current iteration against target, + and update the potential via Boltzmann inversion. + """ + self.potential_history.append(np.copy(self.potential)) + for state in self._states: + kT = state.kT + current_dist = self._states[state]["current_distribution"] + target_dist = self._states[state]["target_distribution"] + self._states[state]["distribution_history"].append(current_dist) + N = len(self._states) + # TODO: Use potential setter here? Does it work with +=? + alpha_array = state.alpha(pot_x_range=self.x_range, dx=self.dx) + self._potential += alpha_array * ( + kT * np.log(current_dist[:, 1] / target_dist[:, 1]) / N + ) + # TODO: Add correction funcs to Force classes + # TODO: Smoothing potential before doing head and tail corrections? + self._potential, real, head_cut, tail_cut = self._correction_function( + self.x_range, self.potential, self.correction_form + ) + self.potential_history.append(np.copy(self.potential)) + self._head_correction_history.append( + np.copy(self.potential[0:head_cut]) + ) + self._tail_correction_history.append(np.copy(self.potential[tail_cut:])) + self._learned_potential_history.append(np.copy(self.potential[real])) + + +class Bond(Force): + """Creates a bond force used in query simulations. + + Parameters + ---------- + type1 : str, required + Name of the first particle type in the bond. + This must match the types found in the state's target GSD file. + type2 : str, required + Name of the second particle type in the bond. + This must match the types found in the state's target GSD file. + optimize : bool, required + Set to True if this force is to be mutable and optimized. + Set to False if this force is to be held constant while + other forces are optimized. + nbins : int, optional + This must be a positive integer if this force is being optimized. + nbins is used to setting the potenials independent varible (x) range + and step size (dx). + It is also used in determining the bin size of the target and query + distributions. + + Notes + ----- + The bond type is sorted so that type1 and type2 + are listed in alphabetical order, and must match the bond + types found in the state's target GSD file bond types. + + For example: `Bond(type1="B", type2="A")` will have `Bond.name = "A-B"` + """ + + def __init__( + self, + type1: str, + type2: str, + optimize: bool, + nbins: int = None, + correction_form: str = "linear", + ): + self.type1, self.type2 = sorted([type1, type2], key=natural_sort) + self._correction_function = bond_correction + name = f"{self.type1}-{self.type2}" + super(Bond, self).__init__( + name=name, + optimize=optimize, + nbins=nbins, + correction_form=correction_form, + ) + + def set_harmonic(self, r0: Union[float, int], k: Union[float, int]) -> None: + """Set a fixed harmonic bond potential. + Using this method is not compatible force msibi.forces.Force + objects that are set to be optimized during MSIBI + + Parameters + ---------- + r0 : (Union[float, int]), required + Equilibrium bond length + k : (Union[float, int]), required + Spring constant + """ + if self.optimize: + raise RuntimeError( + f"Force {self} is set to be optimized during MSIBI." + "This potential setter cannot be used " + "for a force designated for optimization. " + "Instead, use set_from_file() or set_polynomial()." + ) + self.format = "static" + self.force_init = "Harmonic" + self.force_entry = dict(r0=r0, k=k) + + def _table_entry(self) -> dict: + """Set the correct entry to use in `hoomd.md.bond.Table`""" + table_entry = { + "r_min": self.x_min, + "r_max": self.x_max, + "U": self.potential, + "F": self.force, + } + return table_entry + + def _get_distribution( + self, state: msibi.state.State, gsd_file: str + ) -> np.ndarray: + """Calculate a bond length distribution. + + Parameters + ---------- + state: msibi.state.State, required + State used in calculating the distribution. + gsd_file: str, required + Path to the GSD file used. + """ + return bond_distribution( + gsd_file=gsd_file, + A_name=self.type1, + B_name=self.type2, + start=-state.n_frames, + histogram=True, + normalize=True, + l_min=self.x_min, + l_max=self.x_max, + bins=self.nbins + 1, + ) + + +class Angle(Force): + """Creates an angle force used in query simulations. + + Parameters + ---------- + type1 : str, required + Name of the first particle type in the angle. + This must match the types found in the state's target GSD file. + type2 : str, required + Name of the second particle type in the angle. + This must match the types found in the state's target GSD file. + type3 : str, required + Name of the third particle type in the angle. + This must match the types found in the state's target GSD file. + optimize : bool, required + Set to True if this force is to be mutable and optimized. + Set to False if this force is to be held constant while + other forces are optimized. + nbins : int, optional + This must be a positive integer if this force is being optimized. + nbins is used to setting the potenials independent varible (x) range + and step size (dx). + It is also used in determining the bin size of the target and query + distributions. + + Notes + ----- + The angle type is formed in the order of type1-type2-type3 and must match + the same order in the target GSD file angle types. + """ + + def __init__( + self, + type1: str, + type2: str, + type3: str, + optimize: bool, + nbins: int = None, + correction_form: str = "linear", + ): + self.type1 = type1 + self.type2 = type2 + self.type3 = type3 + name = f"{self.type1}-{self.type2}-{self.type3}" + self._correction_function = bond_correction + super(Angle, self).__init__( + name=name, + optimize=optimize, + nbins=nbins, + correction_form=correction_form, + ) + + def set_harmonic(self, t0: Union[float, int], k: Union[float, int]) -> None: + """Set a fixed harmonic angle potential. + Using this method is not compatible force msibi.forces.Force + objects that are set to be optimized during MSIBI + + Parameters + ---------- + t0 : (Union[float, int]), required + Equilibrium bond angle + k : (Union[float, int]), required + Spring constant + """ + if self.optimize: + raise RuntimeError( + f"Force {self} is set to be optimized during MSIBI." + "This potential setter cannot be used " + "for a force designated for optimization. " + "Instead, use set_from_file() or set_polynomial()." + ) + self.format = "static" + self.force_init = "Harmonic" + self.force_entry = dict(t0=t0, k=k) + + def _table_entry(self) -> dict: + """Set the correct entry to use in `hoomd.md.angle.Table`""" + table_entry = {"U": self.potential, "tau": self.force} + return table_entry + + def _get_distribution( + self, state: msibi.state.State, gsd_file: str + ) -> np.ndarray: + """Calculate a bond angle distribution. + + Parameters + ---------- + state: msibi.state.State, required + State used in calculating the distribution. + gsd_file: str, required + Path to the GSD file used. + """ + return angle_distribution( + gsd_file=gsd_file, + A_name=self.type1, + B_name=self.type2, + C_name=self.type3, + start=-state.n_frames, + histogram=True, + normalize=True, + theta_min=self.x_min, + theta_max=self.x_max, + bins=self.nbins + 1, + ) + + +class Pair(Force): + """Creates a pair force used in query simulations. + + Parameters + ---------- + type1 : str, required + Name of the first particle type in the pair. + This must match the types found in the state's target GSD file. + type2 : str, required + Name of the second particle type in the pair. + This must match the types found in the state's target GSD file. + optimize : bool, required + Set to True if this force is to be mutable and optimized. + Set to False if this force is to be held constant while + other forces are optimized. + r_cut : (Union[float, int]) : required + Sets the cutoff distance used in Hoomd's neighborlist. + nbins : int, optional + This must be a positive integer if this force is being optimized. + nbins is used to setting the potenials independent varible (x) range + and step size (dx). + It is also used in determining the bin size of the target and query + distributions. + exclude_bonded : bool, default False + If True, then particles from the same molecule are not + included in the RDF calculation. + If False, all particles are included. + + Notes + ----- + The pair type is sorted so that type1 and type2 + are listed in alphabetical order, and must match the pair + types found in the state's target GSD file bond types. + + For example: `Pair(type1="B", type2="A")` will have `Pair.name = "A-B"` + """ + + def __init__( + self, + type1: str, + type2: str, + optimize: bool, + r_cut: Union[float, int], + nbins: int = None, + exclude_bonded: bool = False, + correction_form: str = "linear", + ): + self._correction_function = pair_correction + self.type1, self.type2 = sorted([type1, type2], key=natural_sort) + self.r_cut = r_cut + name = f"{self.type1}-{self.type2}" + # Pair types in hoomd have a different tuple naming structure. + self._pair_name = (type1, type2) + super(Pair, self).__init__( + name=name, + optimize=optimize, + nbins=nbins, + correction_form=correction_form, + ) + + def set_lj( + self, + r_min: Union[float, int], + r_cut: Union[float, int], + epsilon: Union[float, int], + sigma: Union[float, int], + ) -> None: + """Set a 12-6 LJ pair potential used during + the query simulations. + + Parameters + ---------- + epsilon : (Union[float, int]), required + Sets the dept hof the potential energy well. + sigma : (Union[float, int]), required + Sets the particle size. + r_cut : (Union[float, int]), required + Maximum distance used to calculate neighbor pair potentials. + """ + self.format = "table" + self.dx = (r_cut - r_min) / self.nbins + self.x_range = np.arange(r_min, r_cut + self.dx, self.dx) + self.x_min = self.x_range[0] + self.r_cut = self.x_range[-1] + self.potential = lennard_jones( + r=self.x_range, epsilon=epsilon, sigma=sigma + ) + self.force_init = "Table" + + def _table_entry(self) -> dict: + """Set the correct entry to use in `hoomd.md.pair.Table`""" + table_entry = { + "r_min": self.x_min, + "U": self.potential, + "F": self.force, + } + return table_entry + + def _get_distribution( + self, state: msibi.state.State, gsd_file: str + ) -> np.ndarray: + """Calculate a pair distribution (RDF). + + Parameters + ---------- + state: msibi.state.State, required + State used in calculating the distribution. + gsd_file: str, required + Path to the GSD file used. + """ + rdf, N = gsd_rdf( + gsdfile=gsd_file, + A_name=self.type1, + B_name=self.type2, + r_min=self.x_min, + r_max=self.r_cut, + exclude_bonded=state.exclude_bonded, + start=-state.n_frames, + stop=-1, + bins=self.nbins + 1, + ) + x = rdf.bin_centers + y = rdf.rdf * N + dist = np.vstack([x, y]) + return dist.T + + +class Dihedral(Force): + """Creates a dihedral force used in query simulations. + + Parameters + ---------- + type1 : str, required + Name of the first particle type in the dihedral. + This must match the types found in the state's target GSD file. + type2 : str, required + Name of the second particle type in the dihedral. + This must match the types found in the state's target GSD file. + type3 : str, required + Name of the third particle type in the dihedral. + This must match the types found in the state's target GSD file. + type4 : str, required + Name of the fourth particle type in the dihedral. + This must match the types found in the state's target GSD file. + optimize : bool, required + Set to True if this force is to be mutable and optimized. + Set to False if this force is to be held constant while + other forces are optimized. + nbins : int, optional + This must be a positive integer if this force is being optimized. + nbins is used to setting the potenials independent varible (x) range + and step size (dx). + It is also used in determining the bin size of the target and query + distributions. + + Notes + ----- + The dihedral type is formed in the order of type1-type2-type3-type4 and + must match the same order in the target GSD file angle types. + """ + + def __init__( + self, + type1: str, + type2: str, + type3: str, + type4: str, + optimize: bool, + nbins: int = None, + correction_form: str = "linear", + ): + self.type1 = type1 + self.type2 = type2 + self.type3 = type3 + self.type4 = type4 + name = f"{self.type1}-{self.type2}-{self.type3}-{self.type4}" + self._correction_function = bond_correction + super(Dihedral, self).__init__( + name=name, + optimize=optimize, + nbins=nbins, + correction_form=correction_form, + ) + + def set_harmonic( + self, + phi0: Union[float, int], + k: Union[float, int], + d: int, + n: int, + ) -> None: + """Set a fixed harmonic dihedral potential. + + Parameters + ---------- + phi0 : float, required + Equilibrium bond length + k : float, required + Spring constant + d : int, required + Sign factor + n : int, required + Angle scaling factor + + """ + if self.optimize: + raise RuntimeError( + f"Force {self} is set to be optimized during MSIBI." + "This potential setter cannot be used " + "for a force designated for optimization. " + "Instead, use set_from_file() or set_polynomial()." + ) + self.format = "static" + self.force_init = "Periodic" + self.force_entry = dict(phi0=phi0, k=k, d=d, n=n) + + def _table_entry(self) -> dict: + """Set the correct entry to use in `hoomd.md.dihedral.Table`""" + table_entry = {"U": self.potential, "tau": self.force} + return table_entry + + def _get_distribution( + self, state: msibi.state.State, gsd_file: str + ) -> np.ndarray: + """Calculate a dihedral angle distribution. + + Parameters + ---------- + state: msibi.state.State, required + State used in calculating the distribution. + gsd_file: str, required + Path to the GSD file used. + """ + return dihedral_distribution( + gsd_file=gsd_file, + A_name=self.type1, + B_name=self.type2, + C_name=self.type3, + D_name=self.type4, + start=-state.n_frames, + histogram=True, + normalize=True, + bins=self.nbins + 1, + ) diff --git a/msibi/optimize.py b/msibi/optimize.py index f1b400d5..d9dcedb1 100644 --- a/msibi/optimize.py +++ b/msibi/optimize.py @@ -1,235 +1,287 @@ -############################################################################## -# MSIBI: A package for optimizing coarse-grained force fields using multistate -# iterative Boltzmann inversion. -# Copyright (c) 2017 Vanderbilt University and the Authors -# -# Authors: Christoph Klein, Timothy C. Moore -# Contributors: Davy Yue -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files, to deal -# in MSIBI without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# # copies of MSIBI, and to permit persons to whom MSIBI is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of MSIBI. -# -# MSIBI IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH MSIBI OR THE USE OR OTHER DEALINGS ALONG WITH -# MSIBI. -# -# You should have received a copy of the MIT license. -# If not, see . -############################################################################## - - -from __future__ import division - -import logging -import os -import numpy as np - -from msibi.potentials import tail_correction -from msibi.workers import run_query_simulations -from msibi.utils.exceptions import UnsupportedEngine +import pickle + +import hoomd + +import msibi class MSIBI(object): """Management class for orchestrating an MSIBI optimization. + Notes + ----- + This package is very object oriented. This class should be + created first, followed by at least one `msibi.state.State` + instance and at least one `msibi.forces.Force` instance. + + Then, use the methods `MSIBI.add_state()` and `MSIBI.add_force()` + before beginning the optimization runs using `MSIBI.run_optimization()`. + Parameters ---------- - rdf_cutoff : float - The upper cutoff value for the RDF calculation. - n_points : int - The number of radius values. - pot_cutoff : float, optional, default=rdf_cutoff - The upper cutoff value for the potential. - r_switch : float, optional, default=pot_r[-5] - The radius after which a tail correction is applied. - smooth_rdfs : bool, optional, default=False - Use a smoothing function to reduce the noise in the RDF data. - max_frames : int - The maximum number of frames to include at once in RDF calculation - - Attributes - ---------- - states : list of States - All states to be used in the optimization procedure. - pairs : list of Pairs - All pairs to be used in the optimization procedure. - n_iterations : int, optional, default=10 - The number of MSIBI iterations to perform. - rdf_cutoff : float - The upper cutoff value for the RDF calculation. - n_rdf_points : int - The number of radius values used in the RDF calculation. - dr : float, default=rdf_cutoff / (n_points - 1) - The spacing of radius values. - pot_cutoff : float, optional, default=rdf_cutoff - The upper cutoff value for the potential. - pot_r : np.ndarray, shape=(int((rdf_cutoff + dr) / dr),) - The radius values at which the potential is computed. - r_switch : float, optional, default=pot_r[-1] - 5 * dr - The radius after which a tail correction is applied. - + nlist : hoomd.md.nlist.NeighborList, required + The type of Hoomd neighbor list to use. + integrator_method : hoomd.md.methods.Method, required + The integrator method to use in the query simulation. + The only supported options are ConstantVolume or ConstantPressure. + integrator_kwargs : dict, required + The arguments and their values required by the integrator chosen + thermostat : hoomd.md.methods.thermostat.Thermostat, required + The thermostat to be paired with the integrator method. + thermostat_kwargs : dict, required + The arguments and their values required by the thermostat chosen. + dt : float, required + The time step delta + gsd_period : int, required + The number of frames between snapshots written to query.gsd + n_steps : int, required + How many steps to run the query simulations + nlist_exclusions : list of str, optional, default ["1-2", "1-3"] + Sets the pair exclusions used during the optimization simulations + seed : int, optional, default 42 + Random seed to use during the simulation """ - def __init__(self, rdf_cutoff, n_rdf_points, pot_cutoff=None, r_switch=None, - smooth_rdfs=False, max_frames=1e3): - + def __init__( + self, + nlist: hoomd.md.nlist.NeighborList, + integrator_method: hoomd.md.methods.Method, + thermostat: hoomd.md.methods.thermostats.Thermostat, + method_kwargs: dict, + thermostat_kwargs: dict, + dt: float, + gsd_period: int, + nlist_exclusions: list[str] = ["bond", "angle"], + seed: int = 42, + ): + if integrator_method not in [ + hoomd.md.methods.ConstantVolume, + hoomd.md.methods.ConstantPressure, + ]: + raise ValueError( + "MSIBI is only compatible with NVT " + "(hoomd.md.methods.ConstantVolume), or NPT " + "(hoomd.md.methods.ConstantPressure)" + ) + self.nlist = nlist + self.integrator_method = integrator_method + self.thermostat = thermostat + self.method_kwargs = method_kwargs + self.thermostat_kwargs = thermostat_kwargs + self.dt = dt + self.gsd_period = gsd_period + self.seed = seed + self.nlist_exclusions = nlist_exclusions + self.n_iterations = 0 self.states = [] - self.pairs = [] - self.n_iterations = 10 # Can be overridden in optimize(). - self.max_frames = max_frames + self.forces = [] + self._optimize_forces = [] - self.rdf_cutoff = rdf_cutoff - self.n_rdf_points = n_rdf_points - self.dr = rdf_cutoff / (n_rdf_points - 1) - self.smooth_rdfs = smooth_rdfs - self.rdf_r_range = np.array([0.0, self.rdf_cutoff + self.dr]) - self.rdf_n_bins = self.n_rdf_points + def add_state(self, state: msibi.state.State) -> None: + """Add a state point to MSIBI.states. - # Sometimes the pot_cutoff and rdf_cutoff have different ranges, - # e.g. to look at long-range correlations - if not pot_cutoff: - pot_cutoff = rdf_cutoff - self.pot_cutoff = pot_cutoff - - self.pot_r = np.arange(0.0, self.pot_cutoff + self.dr, self.dr) + Parameters + ---------- + state : msibi.state.State, required + Instance of msibi.state.State - if not r_switch: - r_switch = self.pot_r[-5] - self.r_switch = r_switch + Notes + ----- + At least 1 state point must be added before optimization can occur. + """ + # TODO: Do we still need the ._opt attr? + state._opt = self + self.states.append(state) - def optimize(self, states, pairs, n_iterations=10, engine='hoomd', - start_iteration=0): - """Optimize the pair potentials + def add_force(self, force: msibi.forces.Force) -> None: + """Add a force to be included in the query simulations. Parameters ---------- - states : array_like, len=n_states, dtype=msibi.State - List of states used to optimize pair potentials. - pairs : array_like, len=n_pairs, dtype=msibi.Pair - List of pairs being optimized. - n_iterations : int, optional - Number of iterations. - engine : str, optional - Engine that runs the simulations. - start_iteration : int, optional - Start optimization at start_iteration, useful for restarting. - - References - ---------- - Please cite the following paper: - - .. [1] T.C. Moore et al., "Derivation of coarse-grained potentials via - multistate iterative Boltzmann inversion," Journal of Chemical - Physics, vol. 140, pp. 224104, 2014. + force : msibi.forces.Force, required + Instance of msibi.forces.Force + Notes + ----- + Only one type of force can be optimized at a time. + Forces not set to be optimized are held fixed during query simulations. """ + self.forces.append(force) + if force.optimize: + self._add_optimize_force(force) + for state in self.states: + force._add_state(state) + + @property + def bonds(self) -> list: + """All instances of msibi.forces.Bond that have been added.""" + return [f for f in self.forces if isinstance(f, msibi.forces.Bond)] + + @property + def angles(self) -> list: + """All instances of msibi.forces.Angle that have been added.""" + return [f for f in self.forces if isinstance(f, msibi.forces.Angle)] + + @property + def pairs(self) -> list: + """All instances of msibi.forces.Pair that have been added.""" + return [f for f in self.forces if isinstance(f, msibi.forces.Pair)] + + @property + def dihedrals(self) -> list: + """All instances of msibi.forces.Dihedral that have been added.""" + return [f for f in self.forces if isinstance(f, msibi.forces.Dihedral)] + + def _add_optimize_force(self, force: msibi.forces.Force) -> None: + """Check that all forces to be optimized are the same type.""" + if not all( + [isinstance(force, f.__class__) for f in self._optimize_forces] + ): + raise RuntimeError( + "Only one type of force (i.e. Bonds, Angles, Pairs, etc) " + "can be set to optimize at a time." + ) + self._optimize_forces.append(force) + + def run_optimization( + self, + n_steps: int, + n_iterations: int, + backup_trajectories: bool = False, + _dir=None, + ) -> None: + """Runs query simulations and performs MSIBI + on the potentials set to be optimized. - if engine == 'hoomd': - try: - import hoomd - HOOMD_VERSION = 2 - except ImportError: - try: - import hoomd_script - HOOMD_VERSION = 1 - except ImportError: - raise ImportError('Cannot import hoomd') - else: # don't need a hoomd version if not using hoomd - HOOMD_VERSION = None - - for pair in pairs: - for state, data in pair.states.items(): - if len(data['target_rdf']) != self.n_rdf_points: - raise ValueError('Target RDF in {} of pair {} is not the ' - 'same length as n_rdf_points.'.format( - state.name, pair.name)) - - for state in states: - state.HOOMD_VERSION = HOOMD_VERSION - - self.states = states - self.pairs = pairs - self.n_iterations = n_iterations - self.initialize(engine=engine) - - for n in range(start_iteration + self.n_iterations): - logging.info("-------- Iteration {n} --------".format(**locals())) - run_query_simulations(self.states, engine=engine) - self._update_potentials(n, engine) - - def _update_potentials(self, iteration, engine): - """Update the potentials for each pair. """ - for pair in self.pairs: - self._recompute_rdfs(pair, iteration) - pair.update_potential(self.pot_r, self.r_switch) - pair.save_table_potential(self.pot_r, self.dr, iteration=iteration, - engine=engine) - - def _recompute_rdfs(self, pair, iteration): - """Recompute the current RDFs for every state used for a given pair. """ - for state in pair.states: - pair.compute_current_rdf(state, self.rdf_r_range, - n_bins=self.rdf_n_bins, - smooth=self.smooth_rdfs, - max_frames=self.max_frames) - pair.save_current_rdf(state, iteration=iteration, dr=self.dr) - logging.info('pair {0}, state {1}, iteration {2}: {3:f}'.format( - pair.name, state.name, iteration, - pair.states[state]['f_fit'][iteration])) - - def initialize(self, engine='hoomd', potentials_dir=None): + Parameters + ---------- + n_steps : int, required + Number of simulation steps during each iteration. + n_iterations : int, required + Number of MSIBI update iterations. + backup_trajectories : bool, optional default False + If True, copies of the query simulation trajectories + are saved in their respective msibi.state.State directory. """ - Create initial table potentials and the simulation input scripts. + for n in range(n_iterations): + print(f"---Optimization: {n+1} of {n_iterations}---") + forces = self._build_force_objects() + for state in self.states: + state._run_simulation( + n_steps=n_steps, + forces=forces, + integrator_method=self.integrator_method, + method_kwargs=self.method_kwargs, + thermostat=self.thermostat, + thermostat_kwargs=self.thermostat_kwargs, + dt=self.dt, + seed=self.seed, + iteration=self.n_iterations, + gsd_period=self.gsd_period, + backup_trajectories=backup_trajectories, + ) + self._update_potentials() + self.n_iterations += 1 + + def pickle_forces(self, file_path: str) -> None: + """Save the Hoomd objects for all forces to a single pickle file. Parameters ---------- - engine : str, optional, default='hoomd' - Engine used to run simulations - potentials_dir : path, optional, default="'working_dir'/potentials" - Directory to store potential files + file_path : str, required + The path and file name for the pickle file. + Notes + ----- + Use this method as a convienent way to save and use the final + set of forces in your own Hoomd-Blue script. """ - - if not potentials_dir: - self.potentials_dir = os.path.join(os.getcwd(), 'potentials') - else: - self.potentials_dir = potentials_dir - - if not os.path.isdir(self.potentials_dir): - os.mkdir(self.potentials_dir) - - if not os.path.isdir('rdfs'): - os.mkdir('rdfs') - - table_potentials = [] + forces = self._build_force_objects() + if len(forces) == 0: + raise RuntimeError( + "No forces have been created yet. See MSIBI.add_force()" + ) + f = open(file_path, "wb") + pickle.dump(forces, f) + + def _build_force_objects(self) -> list: + """Creates force objects for query simulations.""" + # Create pair objects + pair_force = None for pair in self.pairs: - potential_file = os.path.join(self.potentials_dir, - 'pot.{0}.txt'.format(pair.name)) - pair.potential_file = potential_file - table_potentials.append((pair.type1, pair.type2, potential_file)) - - V = tail_correction(self.pot_r, pair.potential, self.r_switch) - pair.potential = V - - # This file is written for viewing of how the potential evolves. - pair.save_table_potential(self.pot_r, self.dr, iteration=0, - engine=engine) - - # This file is overwritten at each iteration and actually used for - # performing the query simulations. - pair.save_table_potential(self.pot_r, self.dr, engine=engine) - + if not pair_force: # Only create hoomd.md.pair obj once + pair_force = hoomd.md.pair.Table( + nlist=self.nlist( + buffer=0.4, + exclusions=self.nlist_exclusions, + default_r_cut=0, + ) + ) + pair_force.params[pair._pair_name] = pair._table_entry() + pair_force.r_cut[pair._pair_name] = pair.r_cut + + # Create bond objects + bond_force = None + for bond in self.bonds: + if not bond_force: + hoomd_bond_force = getattr(hoomd.md.bond, bond.force_init) + if bond.force_init == "Table": + bond_force = hoomd_bond_force(width=bond.nbins + 1) + else: + bond_force = hoomd_bond_force() + if bond.format == "table": + bond_force.params[bond.name] = bond._table_entry() + else: + bond_force.params[bond.name] = bond.force_entry + + # Create angle objects + angle_force = None + for angle in self.angles: + if not angle_force: + hoomd_angle_force = getattr(hoomd.md.angle, angle.force_init) + if angle.force_init == "Table": + angle_force = hoomd_angle_force(width=angle.nbins + 1) + else: + angle_force = hoomd_angle_force() + if angle.format == "table": + angle_force.params[angle.name] = angle._table_entry() + else: + angle_force.params[angle.name] = angle.force_entry + # Create dihedral objects + dihedral_force = None + for dih in self.dihedrals: + if not dihedral_force: + hoomd_dihedral_force = getattr( + hoomd.md.dihedral, dih.force_init + ) + if dih.force_init == "Table": + dihedral_force = hoomd_dihedral_force(width=dih.nbins + 1) + else: + dihedral_force = hoomd_dihedral_force() + if dih.format == "table": + dihedral_force.params[dih.name] = dih._table_entry() + else: + dihedral_force.params[dih.name] = dih.force_entry + forces = [pair_force, bond_force, angle_force, dihedral_force] + return [f for f in forces if f] # Filter out any None values + + def _update_potentials(self) -> None: + """Update the potentials for the potentials to be optimized.""" + for force in self._optimize_forces: + self._recompute_distribution(force) + force._update_potential() + + def _recompute_distribution(self, force: msibi.forces.Force) -> None: + """Recompute the current distribution of bond lengths or angles.""" for state in self.states: - state.save_runscript(table_potentials, table_width=len(self.pot_r), - engine=engine) + force._compute_current_distribution(state) + force._save_current_distribution(state, iteration=self.n_iterations) + print( + "Force: {0}, State: {1}, Iteration: {2}: {3:f}".format( + force.name, + state.name, + self.n_iterations, + force._states[state]["f_fit"][self.n_iterations], + ) + ) + print() diff --git a/msibi/pair.py b/msibi/pair.py deleted file mode 100644 index 1660bce2..00000000 --- a/msibi/pair.py +++ /dev/null @@ -1,216 +0,0 @@ -############################################################################## -# MSIBI: A package for optimizing coarse-grained force fields using multistate -# iterative Boltzmann inversion. -# Copyright (c) 2017 Vanderbilt University and the Authors -# -# Authors: Christoph Klein, Timothy C. Moore -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files, to deal -# in MSIBI without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# # copies of MSIBI, and to permit persons to whom MSIBI is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of MSIBI. -# -# MSIBI IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH MSIBI OR THE USE OR OTHER DEALINGS ALONG WITH -# MSIBI. -# -# You should have received a copy of the MIT license. -# If not, see . -############################################################################## - -from __future__ import division -import os - -import mdtraj as md - -import numpy as np -from six import string_types - -from msibi.utils.exceptions import UnsupportedEngine -from msibi.utils.error_calculation import calc_similarity -from msibi.potentials import tail_correction, head_correction, alpha_array -from msibi.utils.smoothing import savitzky_golay -from msibi.utils.find_exclusions import find_1_n_exclusions - - -class Pair(object): - """A pair interaction to be optimized. - - Attributes - ---------- - name : str - Pair name. - pairs : array-like, shape=(n_pairs, 2), dtype=int, optional, default=None - Each row gives the indices of two atoms representing a pair. - potential : func - Values of the potential at every pot_r. - - """ - def __init__(self, type1, type2, potential, head_correction_form='linear'): - self.type1 = str(type1) - self.type2 = str(type2) - self.name = '{0}-{1}'.format(self.type1, self.type2) - self.potential_file = '' - self.states = dict() - if isinstance(potential, string_types): - self.potential = np.loadtxt(potential)[:, 1] - # TODO: this could be dangerous - else: - self.potential = potential - self.previous_potential = None - self.head_correction_form = head_correction_form - - def add_state(self, state, target_rdf, alpha, pair_indices=None, - alpha_form='linear'): - """Add a state to be used in optimizing this pair. - - Parameters - ---------- - state : State - A state object. - target_rdf : np.ndarray, shape=(n_bins, 2), dtype=float - Coarse-grained target RDF. - alpha : float - The alpha value used to scale the weight of this state. - pair_indices : array-like, shape=(n_pairs, 2), dtype=int, optional, default=None - Each row gives the indices of two atoms representing a pair. - alpha_form : str - For alpha as a function of r, gives form of alpha function - """ - self.states[state] = {'target_rdf': target_rdf, - 'current_rdf': None, - 'alpha': alpha, - 'alpha_form': alpha_form, - 'pair_indices': pair_indices, - 'f_fit': []} - - def select_pairs(self, state, exclude_up_to=0): - """Select pairs based on a topology and exclusions. - - Parameters - ---------- - state : State - A state object, contains a topology from which to select pairs - exclude_up_to : int - Exclude pairs separated by exclude_up_to or fewer bonds, default=0 - """ - if state.top_path: - top = md.load(state.top_path).topology - else: - top = md.load(state.traj_path).topology - pairs = top.select_pairs("name '{0}'".format(self.type1), - "name '{0}'".format(self.type2)) - if exclude_up_to is not None: - to_delete = find_1_n_exclusions(top, pairs, exclude_up_to) - pairs = np.delete(pairs, to_delete, axis=0) - self.states[state]['pair_indices'] = pairs - - def compute_current_rdf(self, state, r_range, n_bins, smooth=True, - max_frames=1e3): - """ """ - pairs = self.states[state]['pair_indices'] - # TODO: More elegant way to handle units. - # See https://github.com/ctk3b/msibi/issues/2 - g_r_all = None - first_frame = 0 - max_frames = int(max_frames) - for last_frame in range(max_frames, - state.traj.n_frames + max_frames, - max_frames): - r, g_r = md.compute_rdf(state.traj[first_frame:last_frame], - pairs, r_range=r_range / 10, n_bins=n_bins) - if g_r_all is None: - g_r_all = np.zeros_like(g_r) - g_r_all += g_r * len(state.traj[first_frame:last_frame]) / state.traj.n_frames - first_frame = last_frame - r *= 10 - rdf = np.vstack((r, g_r_all)).T - self.states[state]['current_rdf'] = rdf - - if smooth: - current_rdf = self.states[state]['current_rdf'] - current_rdf[:, 1] = savitzky_golay(current_rdf[:, 1], 9, 2, deriv=0, rate=1) - for row in current_rdf: - row[1] = np.maximum(row[1], 0) - - # Compute fitness function comparing the two RDFs. - f_fit = calc_similarity(rdf[:, 1], self.states[state]['target_rdf'][:, 1]) - self.states[state]['f_fit'].append(f_fit) - - def save_current_rdf(self, state, iteration, dr): - """Save the current rdf - - Parameters - ---------- - state : State - A state object - iteration : int - Current iteration step, used in the filename - dr : float - The RDF bin size - """ - if not os.path.isdir('./rdfs'): - os.makedirs('./rdfs') - filename = './rdfs/pair_{0}-state_{1}-step{2}.txt'.format( - self.name, state.name, iteration) - rdf = self.states[state]['current_rdf'] - rdf[:, 0] -= dr / 2 - np.savetxt(filename, rdf) - - def update_potential(self, pot_r, r_switch=None): - """Update the potential using all states. """ - self.previous_potential = np.copy(self.potential) - for state in self.states: - kT = state.kT - alpha0 = self.states[state]['alpha'] - form = self.states[state]['alpha_form'] - alpha = alpha_array(alpha0, pot_r, form=form) - - current_rdf = self.states[state]['current_rdf'][:, 1] - target_rdf = self.states[state]['target_rdf'][:, 1] - - # For cases where rdf_cutoff != pot_cutoff, only update the - # potential using RDF values < pot_cutoff. - unused_rdf_vals = current_rdf.shape[0] - self.potential.shape[0] - if unused_rdf_vals != 0: - current_rdf = current_rdf[:-unused_rdf_vals] - target_rdf = target_rdf[:-unused_rdf_vals] - - # The actual IBI step. - self.potential += (kT * alpha * np.log(current_rdf / target_rdf) / - len(self.states)) - - # Apply corrections to ensure continuous, well-behaved potentials. - self.potential = tail_correction(pot_r, self.potential, r_switch) - self.potential = head_correction(pot_r, self.potential, - self.previous_potential, self.head_correction_form) - - def save_table_potential(self, r, dr, iteration=0, engine='hoomd'): - """Save the table potential to a file usable by the MD engine. """ - V = self.potential - F = -1.0 * np.gradient(V, dr) - data = np.vstack([r, V, F]) - - basename = os.path.basename(self.potential_file) - basename = 'step{0:d}.{1}'.format(iteration, basename) - dirname = os.path.dirname(self.potential_file) - iteration_filename = os.path.join(dirname, basename) - - # TODO: Factor out for separate engines. - if engine.lower() == 'hoomd': - # This file is overwritten at each iteration and actually used for - # performing the query simulations. - np.savetxt(self.potential_file, data.T) - # This file is written for viewing of how the potential evolves. - np.savetxt(iteration_filename, data.T) - else: - raise UnsupportedEngine(engine) diff --git a/msibi/potentials.py b/msibi/potentials.py index 80100c8e..6ed1eedd 100644 --- a/msibi/potentials.py +++ b/msibi/potentials.py @@ -1,53 +1,125 @@ -############################################################################## -# MSIBI: A package for optimizing coarse-grained force fields using multistate -# iterative Boltzmann inversion. -# Copyright (c) 2017 Vanderbilt University and the Authors -# -# Authors: Christoph Klein, Timothy C. Moore -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files, to deal -# in MSIBI without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# # copies of MSIBI, and to permit persons to whom MSIBI is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of MSIBI. -# -# MSIBI IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH MSIBI OR THE USE OR OTHER DEALINGS ALONG WITH -# MSIBI. -# -# You should have received a copy of the MIT license. -# If not, see . -############################################################################## - -from __future__ import division +import warnings +import more_itertools as mit import numpy as np +from scipy.optimize import curve_fit from msibi.utils.general import find_nearest -__all__ = ['mie', 'morse'] +def polynomial_potential(x, x0, k4, k3, k2): + """Creates a polynomial potential with the following form -def mie(r, eps, sig, m=12, n=6): - """Mie pair potential. """ - prefactor = (m / (m - n)) * (m / n)**(n / (m - n)) - return prefactor * eps * ((sig / r) ** m - (sig / r) ** n) + V(x) = k4(x-x0)^4 + k3(x-x0)^3 + k2(x-x0)^2 + Can be used in creating table potentials. -def morse(r, D, alpha, r0): - """Morse pair potential. """ - return D * (np.exp(-2 * alpha * (r - r0)) - 2 * np.exp(-alpha * (r - r0))) + """ + V_x = k4 * ((x - x0) ** 4) + k3 * ((x - x0) ** 3) + k2 * ((x - x0) ** 2) + return V_x + + +def mie(r, epsilon, sigma, m, n): + """The Mie potential functional form. + + Can be used for creating table Mie potentials. + """ + prefactor = (m / (m - n)) * (m / n) ** (n / (m - n)) + V_r = prefactor * epsilon * ((sigma / r) ** m - (sigma / r) ** n) + return V_r + + +def lennard_jones(r, epsilon, sigma): + """Create an LJ 12-6 table potential.""" + return mie(r=r, epsilon=epsilon, sigma=sigma, m=12, n=6) + + +def pair_correction(r, V, form, r_switch=2.5): + if form == "linear": + head_correction_function = linear_head_correction + tail_correction_function = pair_tail_correction + elif form == "exponential": + head_correction_function = exponential_head_correction + tail_correction_function = pair_tail_correction + else: + raise ValueError(f'Unsupported head correction form: "{form}"') + + real_idx = np.where(np.isfinite(V))[0] + # Check for continuity of real_indices: + if not np.all(np.ediff1d(real_idx) == 1): + start = real_idx[0] + end = real_idx[-1] + # Correct nans, infs that are surrounded by 2 finite numbers + for idx, v in enumerate(V[start:end]): + if not np.isfinite(v): + try: + avg = (V[idx + start - 1] + V[idx + start + 1]) / 2 + V[idx + start] = avg + except IndexError: + pass + # Trim off edge cases + _real_idx = np.where(np.isfinite(V))[0] + real_idx = max( + [list(g) for g in mit.consecutive_groups(_real_idx)], key=len + ) + + head_cutoff = real_idx[0] - 1 + tail_cutoff = real_idx[-1] + 1 + + head_correction_V = head_correction_function(r=r, V=V, cutoff=head_cutoff) + # Potential with both head correction and tial correciton applied + tail_correction_V = tail_correction_function( + r=r, V=head_correction_V, r_switch=r_switch + ) + return tail_correction_V, real_idx, head_cutoff, tail_cutoff + + +def bond_correction(r, V, form): + """Handles corrections for both the head and tail of + bond scretching and angle potentials. + """ + import more_itertools as mit + + if form == "linear": + head_correction_function = linear_head_correction + tail_correction_function = linear_tail_correction + elif form == "exponential": + head_correction_function = exponential_head_correction + tail_correction_function = exponential_tail_correction + else: + raise ValueError(f'Unsupported head correction form: "{form}"') + + real_idx = np.where(np.isfinite(V))[0] + # Check for continuity of real_indices: + if not np.all(np.ediff1d(real_idx) == 1): + start = real_idx[0] + end = real_idx[-1] + # Correct nans, infs that are surrounded by 2 finite numbers + for idx, v in enumerate(V[start:end]): + if not np.isfinite(v): + try: + avg = (V[idx + start - 1] + V[idx + start + 1]) / 2 + V[idx + start] = avg + except IndexError: + pass + # Trim off edge cases + _real_idx = np.where(np.isfinite(V))[0] + real_idx = max( + [list(g) for g in mit.consecutive_groups(_real_idx)], key=len + ) + + head_cutoff = real_idx[0] - 1 + tail_cutoff = real_idx[-1] + 1 + # Potential with the head correction applied + head_correction_V = head_correction_function(r=r, V=V, cutoff=head_cutoff) + # Potential with both head correction and tial correciton applied + tail_correction_V = tail_correction_function( + r=r, V=head_correction_V, cutoff=tail_cutoff + ) + return tail_correction_V, real_idx, head_cutoff, tail_cutoff -def tail_correction(r, V, r_switch): +def pair_tail_correction(r, V, r_switch): """Apply a tail correction to a potential making it go to zero smoothly. Parameters @@ -69,13 +141,15 @@ def tail_correction(r, V, r_switch): S_r = np.ones_like(r) r = r[idx_r_switch:] - S_r[idx_r_switch:] = ((r_cut ** 2 - r ** 2) ** 2 * - (r_cut ** 2 + 2 * r ** 2 - 3 * r_switch ** 2) / - (r_cut ** 2 - r_switch ** 2) ** 3) + S_r[idx_r_switch:] = ( + (r_cut**2 - r**2) ** 2 + * (r_cut**2 + 2 * r**2 - 3 * r_switch**2) + / (r_cut**2 - r_switch**2) ** 3 + ) return V * S_r -def head_correction(r, V, previous_V, form='linear'): +def pair_head_correction(r, V, previous_V=None, form="linear"): """Apply head correction to V making it go to a finite value at V(0). Parameters @@ -90,12 +164,12 @@ def head_correction(r, V, previous_V, form='linear'): The form of the smoothing function used. """ - if form == 'linear': + if form == "linear": correction_function = linear_head_correction - elif form == 'exponential': + elif form == "exponential": correction_function = exponential_head_correction else: - raise ValueError('Unsupported head correction form: "{0}"'.format(form)) + raise ValueError(f'Unsupported head correction form: "{form}"') for i, pot_value in enumerate(V[::-1]): # Apply correction function because either of the following is true: @@ -104,27 +178,108 @@ def head_correction(r, V, previous_V, form='linear'): if np.isnan(pot_value) or np.isposinf(pot_value): last_real = V.shape[0] - i - 1 if last_real > len(V) - 2: - raise RuntimeError('Undefined values in tail of potential.' - 'This probably means you need better ' - 'sampling at this state point.') + raise RuntimeError( + "Undefined values in tail of potential." + "This probably means you need better " + "sampling at this state point." + ) return correction_function(r, V, last_real) # Retain old potential at small r because: # * current rdf = 0, target rdf > 0 --> -inf values in potential. elif np.isneginf(pot_value): last_neginf = V.shape[0] - i - 1 - for i, pot_value in enumerate(V[:last_neginf+1]): + for i, pot_value in enumerate(V[: last_neginf + 1]): V[i] = previous_V[i] return V else: - # TODO: Raise error? - # This means that all potential values are well behaved. - pass + warnings.warn( + "No inf/nan values in your potential--this is unusual!" + "No head correction applied" + ) + return V + + +def linear_tail_correction(r, V, cutoff, window=6): + """Use a linear function to smoothly force V to a finite value at V(cut). + + This function uses scipy.optimize.curve_fit to find the slope and intercept + of the linear function that is used to correct the tail of the potential. + + Parameters + ---------- + r : np.ndarray + Separation values + V : np.ndarray + Potential at each of the separation values + cutoff : int + The last real value of V when iterating backwards + window : int + Number of data points backward from cutoff to use in slope calculation + + """ + def linear(x, m, b): + return m * x + b -def linear_head_correction(r, V, cutoff): - """Use a linear function to smoothly force V to a finite value at V(0). """ - slope = ((V[cutoff+1] - V[cutoff+2]) / (r[cutoff+1] - r[cutoff+2])) - V[:cutoff + 1] = slope * (r[:cutoff + 1] - r[cutoff + 1]) + V[cutoff + 1] + popt, pcov = curve_fit( + linear, r[cutoff - window : cutoff], V[cutoff - window : cutoff] + ) + V[cutoff:] = linear(r[cutoff:], *popt) + return V + + +def linear_head_correction(r, V, cutoff, window=6): + """Use a linear function to smoothly force V to a finite value at V(0). + + This function uses scipy.optimize.curve_fit to find the slope and intercept + of the linear function that is used to correct the head of the potential. + + Parameters + ---------- + r : np.ndarray + Separation values + V : np.ndarray + Potential at each of the separation values + cutoff : int + The first real value of V when iterating forwards + window : int + Number of data points forward from cutoff to use in slope calculation + """ + + def linear(x, m, b): + return m * x + b + + popt, pcov = curve_fit( + linear, r[cutoff + 1 : cutoff + window], V[cutoff + 1 : cutoff + window] + ) + V[: cutoff + 1] = linear(r[: cutoff + 1], *popt) + return V + + +def exponential_tail_correction(r, V, cutoff): + """Use an exponential function to smoothly force V to a finite value at V(cut) + + Parameters + ---------- + r : np.ndarray + Separation values + V : np.ndarray + Potential at each of the separation values + cutoff : int + The last non-real value of V when iterating backwards + + This function fits the small part of the potential to the form: + V(r) = A*exp(Br) + + """ + raise RuntimeError( + "Exponential tail corrections are not implemented." + "Use the linear correction form when optimizing bonds and angles." + ) + dr = r[cutoff - 1] - r[cutoff - 2] + B = np.log(V[cutoff - 1] / V[cutoff - 2]) / dr + A = V[cutoff - 1] * np.exp(B * r[cutoff - 1]) + V[cutoff:] = A * np.exp(B * r[cutoff:]) return V @@ -138,20 +293,19 @@ def exponential_head_correction(r, V, cutoff): V : np.ndarray Potential at each of the separation values cutoff : int - The last real value of V when iterating backwards + The last non real value of V when iterating forwards This function fits the small part of the potential to the form: V(r) = A*exp(-Br) + """ - dr = r[cutoff+2] - r[cutoff+1] - B = np.log(V[cutoff+1] / V[cutoff+2]) / dr - A = V[cutoff+1] * np.exp(B * r[cutoff+1]) - V[:cutoff+1] = A * np.exp(-B * r[:cutoff+1]) + dr = r[cutoff + 2] - r[cutoff + 1] + B = np.log(V[cutoff + 1] / V[cutoff + 2]) / dr + A = V[cutoff + 1] * np.exp(B * r[cutoff + 1]) + V[: cutoff + 1] = A * np.exp(-B * r[: cutoff + 1]) + return V -def alpha_array(alpha0, pot_r, form='linear'): - """Generate an array of alpha values used for scaling in the IBI step. """ - if form == 'linear': - return alpha0 * (1.0 - pot_r / pot_r[-1]) - else: - raise ValueError('Unsupported alpha form') +def alpha_array(alpha0, pot_r, dr, form="linear"): + """Generate an array of alpha values used for scaling in the IBI step.""" + return alpha0 * (1.0 - (pot_r - dr) / (pot_r[-1] - dr)) diff --git a/msibi/state.py b/msibi/state.py index e9ce1bba..bf2bff51 100644 --- a/msibi/state.py +++ b/msibi/state.py @@ -1,128 +1,193 @@ -############################################################################## -# MSIBI: A package for optimizing coarse-grained force fields using multistate -# iterative Boltzmann inversion. -# Copyright (c) 2017 Vanderbilt University and the Authors -# -# Authors: Christoph Klein, Timothy C. Moore -# Contributors: Davy Yue -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files, to deal -# in MSIBI without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# # copies of MSIBI, and to permit persons to whom MSIBI is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of MSIBI. -# -# MSIBI IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH MSIBI OR THE USE OR OTHER DEALINGS ALONG WITH -# MSIBI. -# -# You should have received a copy of the MIT license. -# If not, see . -############################################################################## - import os +import shutil +from typing import Union -import mdtraj as md - - -HOOMD1_HEADER = """ -from hoomd_script import * - -system = init.read_xml(filename="{0}", wrap_coordinates=True) - -T_final = {1:.1f} - -pot_width = {2:d} -table = pair.table(width=pot_width) -""" - -HOOMD2_HEADER = """ +import gsd.hoomd import hoomd -import hoomd.md -from hoomd.deprecated.init import read_xml - -hoomd.context.initialize("") -system = read_xml(filename="{0}", wrap_coordinates=True) -T_final = {1:.1f} - -pot_width = {2:d} -nl = hoomd.md.nlist.cell() -table = hoomd.md.pair.table(width=pot_width, nlist=nl) +import numpy as np -""" - -HOOMD_TABLE_ENTRY = """ -table.set_from_file('{type1}', '{type2}', filename='{potential_file}') -""" +from msibi.potentials import alpha_array class State(object): """A single state used as part of a multistate optimization. - Attributes + Parameters ---------- - k : float - Boltzmann's constant in specified units. - T : float - Temperature in kelvin. - traj : md.Trajectory - The trajectory associated with this state. - backup_trajectory : bool - True if each query trajectory is backed up (default=False) - + name : str + State name used in creating state directory space and output files. + kT : (Union[float, int]) + Unitless heat energy (product of Boltzmann's constant and temperature). + traj_file : path to a gsd.hoomd file + The target gsd trajectory associated with this state. + This trajectory calcualtes the target distributions used + during optimization. + n_frames : int, required + The number of frames to use when calculating distributions. + When calculating distributions, the last `n_frames` of the + trajectory will be used. + alpha0 : (Union[float, int]), default 1.0 + The base alpha value used to scale the weight of this state. + alpha_form: str, optional, default 'constant' + Alpha can be a constant number that is applied to the potential at all + independent values (x), or it can be a linear function that approaches + zero as x approaches x_cut. + exclude_bonded: bool, optional, default `False` + If `True` then any beads that belong to the same molecle + are not included in radial distribution funciton calculations. """ - def __init__(self, kT, state_dir='', traj_file=None, top_file=None, - name=None, backup_trajectory=False): - self.kT = kT - self.state_dir = state_dir - - if not traj_file: - self.traj_path = os.path.join(state_dir, 'query.dcd') - if top_file: - self.top_path = os.path.join(state_dir, top_file) - - self.traj = None - if not name: - name = 'state-{0:.3f}'.format(self.kT) + def __init__( + self, + name: str, + kT: float, + traj_file: str, + n_frames: int, + alpha0: float = 1.0, + alpha_form: str = "constant", + exclude_bonded: bool = False, # TODO: Do we use this here or in Force? + _dir=None, + ): + if alpha_form.lower() not in ["constant", "linear"]: + raise ValueError( + "The only supported alpha forms are `constant` and `linear`" + ) self.name = name - - self.backup_trajectory = backup_trajectory - - def reload_query_trajectory(self): - """Reload the query trajectory. """ - if self.top_path: - self.traj = md.load(self.traj_path, top=self.top_path) + self.kT = kT + self.traj_file = os.path.abspath(traj_file) + self._n_frames = n_frames + self._opt = None + self._alpha0 = float(alpha0) + self.alpha_form = alpha_form + self.dir = self._setup_dir(name, kT, dir_name=_dir) + self.query_traj = os.path.join(self.dir, "query.gsd") + self.exclude_bonded = exclude_bonded + + def __repr__(self): + return ( + f"{self.__class__}; " + + f"Name: {self.name}; " + + f"kT: {self.kT}; " + + f"Alpha0: {self.alpha0}" + ) + + @property + def n_frames(self) -> int: + """The number of frames used in calculating distributions.""" + return self._n_frames + + @n_frames.setter + def n_frames(self, value: int): + """Set the number of frames to use for calculating distributions.""" + self._n_frames = value + + @property + def alpha0(self) -> Union[int, float]: + """State point base weighting value.""" + return self._alpha0 + + @alpha0.setter + def alpha0(self, value: float): + """Set the value of alpha0 for this state.""" + if value < 0: + raise ValueError("alpha0 must be equal to or larger than zero.") + self._alpha0 = value + + def alpha( + self, pot_x_range: np.ndarray = None, dx: float = None + ) -> Union[float, np.ndarray]: + """State point weighting value. + + Parameters + ---------- + pot_x_range : np.ndarray, optional, default = None + The x value range for the potential being optimized. + This is used to generate an array of alpha values, so + must be defined when msibi.State.alpha_form is "linear". + """ + if self.alpha_form == "constant": + return self.alpha0 + else: + if pot_x_range is None or dx is None: + raise ValueError( + "A potential's x value range must be " + "given when an msibi.State.state is using " + "an alpha form that is not `constant`." + ) + return alpha_array( + alpha0=self.alpha0, + pot_r=pot_x_range, + dr=dx, + form=self.alpha_form, + ) + + def _run_simulation( + self, + n_steps: int, + forces: list, + integrator_method: str, + method_kwargs: dict, + thermostat: str, + thermostat_kwargs: dict, + dt: float, + seed: int, + iteration: int, + gsd_period: int, + backup_trajectories: bool = False, + ) -> None: + """The Hoomd 4 script used to run each query simulation. + This method is called in msibi.optimize(). + """ + device = hoomd.device.auto_select() + sim = hoomd.simulation.Simulation(device=device) + print(f"Starting simulation {iteration} for state {self}") + print(f"Running on device {device}") + + with gsd.hoomd.open(self.traj_file, "r") as traj: + last_snap = traj[-1] + sim.create_state_from_snapshot(last_snap) + integrator = hoomd.md.Integrator(dt=dt) + integrator.forces = forces + thermostat = thermostat(kT=self.kT, **thermostat_kwargs) + integrator.methods.append( + integrator_method( + filter=hoomd.filter.All(), + thermostat=thermostat, + **method_kwargs, + ) + ) + sim.operations.add(integrator) + # Create GSD writer + gsd_writer = hoomd.write.GSD( + filename=self.query_traj, + trigger=hoomd.trigger.Periodic(int(gsd_period)), + mode="wb", + ) + sim.operations.writers.append(gsd_writer) + # Run simulation + sim.run(n_steps) + gsd_writer.flush() + if backup_trajectories: + shutil.copy( + self.query_traj, os.path.join(self.dir, f"query{iteration}.gsd") + ) + print(f"Finished simulation {iteration} for state {self}") + print() + + def _setup_dir(self, name, kT, dir_name=None) -> str: + """Create a state directory each time a new State is created.""" + if dir_name is None: + if not os.path.isdir("states"): + os.mkdir("states") + dir_name = os.path.join("states", f"{name}_{kT}") else: - self.traj = md.load(self.traj_path) - - def save_runscript(self, table_potentials, table_width, engine='hoomd', - runscript='hoomd_run_template.py'): - """Save the input script for the MD engine. """ - - header = list() - - if self.HOOMD_VERSION == 1: - HOOMD_HEADER = HOOMD1_HEADER - elif self.HOOMD_VERSION == 2: - HOOMD_HEADER = HOOMD2_HEADER - - header.append(HOOMD_HEADER.format('start.hoomdxml', self.kT, table_width)) - for type1, type2, potential_file in table_potentials: - header.append(HOOMD_TABLE_ENTRY.format(**locals())) - header = ''.join(header) - with open(os.path.join(self.state_dir, runscript)) as fh: - body = ''.join(fh.readlines()) - - runscript_file = os.path.join(self.state_dir, 'run.py') - with open(runscript_file, 'w') as fh: - fh.write(header) - fh.write(body) + if not os.path.isdir(os.path.join(dir_name, "states")): + os.mkdir(os.path.join(dir_name, "states")) + dir_name = os.path.join(dir_name, "states", f"{name}_{kT}") + try: + assert not os.path.isdir(dir_name) + os.mkdir(dir_name) + except AssertionError: + print(f"{dir_name} already exists") + raise + return os.path.abspath(dir_name) diff --git a/msibi/tests/assets/AB-1.0kT.gsd b/msibi/tests/assets/AB-1.0kT.gsd new file mode 100644 index 00000000..ef4fa5b9 Binary files /dev/null and b/msibi/tests/assets/AB-1.0kT.gsd differ diff --git a/msibi/tests/assets/AB-4.0kT.gsd b/msibi/tests/assets/AB-4.0kT.gsd new file mode 100644 index 00000000..db028233 Binary files /dev/null and b/msibi/tests/assets/AB-4.0kT.gsd differ diff --git a/msibi/tests/base_test.py b/msibi/tests/base_test.py new file mode 100644 index 00000000..e191084a --- /dev/null +++ b/msibi/tests/base_test.py @@ -0,0 +1,139 @@ +import os + +import hoomd +import pytest + +from msibi import MSIBI, Angle, Bond, Dihedral, Pair, State + +test_assets = os.path.join(os.path.dirname(__file__), "assets") + + +class BaseTest: + @pytest.fixture + def msibi(self): + msibi = MSIBI( + nlist=hoomd.md.nlist.Cell, + integrator_method=hoomd.md.methods.ConstantVolume, + thermostat=hoomd.md.methods.thermostats.MTTK, + method_kwargs={}, + thermostat_kwargs={"tau": 0.01}, + dt=0.003, + gsd_period=int(1e3), + ) + return msibi + + @pytest.fixture + def stateX(self, tmp_path): + state = State( + name="X", + alpha0=1.0, + kT=1.0, + traj_file=os.path.join(test_assets, "AB-1.0kT.gsd"), + n_frames=10, + _dir=tmp_path, + ) + return state + + @pytest.fixture + def stateX_linear_alpha(self, tmp_path): + state = State( + name="X", + alpha0=1.0, + kT=1.0, + traj_file=os.path.join(test_assets, "AB-1.0kT.gsd"), + n_frames=10, + alpha_form="linear", + _dir=tmp_path, + ) + return state + + @pytest.fixture + def stateY(self, tmp_path): + state = State( + name="Y", + alpha0=1.0, + kT=4.0, + traj_file=os.path.join(test_assets, "AB-4.0kT.gsd"), + n_frames=100, + _dir=tmp_path, + ) + return state + + @pytest.fixture + def pairA(self): + pair = Pair( + type1="A", + type2="A", + r_cut=3.0, + nbins=100, + optimize=False, + exclude_bonded=True, + ) + pair.set_lj(sigma=2, epsilon=2, r_cut=3.0, r_min=0.1) + return pair + + @pytest.fixture + def pairB(self): + pair = Pair( + type1="B", + type2="B", + r_cut=3.0, + nbins=100, + optimize=False, + exclude_bonded=True, + ) + pair.set_lj(sigma=1.5, epsilon=1, r_cut=3.0, r_min=0.1) + return pair + + @pytest.fixture + def pairAB(self): + pair = Pair( + type1="A", + type2="B", + r_cut=3.0, + nbins=100, + optimize=False, + exclude_bonded=True, + ) + pair.set_lj(sigma=1.5, epsilon=1, r_cut=3.0, r_min=0.1) + return pair + + @pytest.fixture + def bond(self): + bond = Bond(type1="A", type2="B", optimize=False, nbins=100) + return bond + + @pytest.fixture + def angle(self): + angle = Angle( + type1="A", type2="B", type3="A", optimize=False, nbins=100 + ) + return angle + + @pytest.fixture + def dihedral(self): + dihedral = Dihedral( + type1="A", + type2="B", + type3="A", + type4="B", + optimize=False, + nbins=100, + ) + return dihedral + + @pytest.fixture + def traj_file_path(self): + return os.path.join(test_assets, "AB-1.0kT.gsd") + + @pytest.fixture + def rdfAA(self): + return self.get_rdf(0) + + @pytest.fixture + def rdfBB(self): + pass + + @pytest.fixture + def rdfAB(self): + pass diff --git a/msibi/tests/test_error_calculation.py b/msibi/tests/test_error_calculation.py deleted file mode 100644 index 3e933643..00000000 --- a/msibi/tests/test_error_calculation.py +++ /dev/null @@ -1,18 +0,0 @@ -import numpy as np - -from msibi.utils.error_calculation import calc_similarity - - -def test_calc_similarity(): - arr1 = np.ones(10) - arr2 = np.ones(10) - f_fit = calc_similarity(arr1, arr2) - assert f_fit == 1.0 - - arr2 = np.zeros(10) - f_fit = calc_similarity(arr1, arr2) - assert f_fit == 0.0 - - arr1 = np.random.random(10) - arr2 = np.random.random(10) - assert calc_similarity(arr1, arr2) == calc_similarity(arr2, arr1) diff --git a/msibi/tests/test_forces.py b/msibi/tests/test_forces.py new file mode 100644 index 00000000..984b9143 --- /dev/null +++ b/msibi/tests/test_forces.py @@ -0,0 +1,257 @@ +import os + +import numpy as np +import pytest + +from msibi import Angle, Bond + +from .base_test import BaseTest + + +class TestForce(BaseTest): + def test_dx(self, bond): + bond.set_polynomial( + x0=2, + k4=1, + k3=1, + k2=1, + x_min=1, + x_max=3, + ) + assert bond.dx == 0.03 + + def test_potential_setter(self, bond): + bond.set_polynomial( + x0=2, + k4=0, + k3=0, + k2=100, + x_min=1, + x_max=3, + ) + initial_pot = np.copy(bond.potential) + bond.potential = bond.potential * 2 + assert np.allclose(bond.potential, initial_pot * 2) + assert bond.format == "table" + + def test_smooth_potential(self, bond): + bond.set_polynomial( + x0=2, + k4=0, + k3=0, + k2=100, + x_min=1, + x_max=3, + ) + bond.potential = bond.potential + np.random.normal( + 0, 0.5, bond.potential.shape + ) + noisy_pot = np.copy(bond.potential) + bond.smoothing_window = 5 + bond.smooth_potential() + assert bond.smoothing_window == 5 + for i, j in zip(bond.potential, noisy_pot): + assert i != j + + def test_set_from_file(self): + bond = Bond(type1="A", type2="B", optimize=True, nbins=60) + bond.set_polynomial(x_min=0.0, x_max=3.0, x0=1, k2=200, k3=0, k4=0) + bond.save_potential("test.csv") + bond2 = Bond(type1="A", type2="B", optimize=True, nbins=60) + bond2.set_from_file("test.csv") + assert np.allclose(bond.potential, bond2.potential) + os.remove("test.csv") + + def test_fit_scores(self, msibi, stateX, stateY): + msibi.gsd_period = 10 + bond = Bond(type1="A", type2="B", optimize=True, nbins=60) + bond.set_polynomial(x_min=0.0, x_max=3.0, x0=1, k2=200, k3=0, k4=0) + angle = Angle(type1="A", type2="B", type3="A", optimize=False) + angle.set_harmonic(k=500, t0=2) + angle2 = Angle(type1="B", type2="A", type3="B", optimize=False) + angle2.set_harmonic(k=500, t0=2) + msibi.add_state(stateX) + msibi.add_state(stateY) + msibi.add_force(bond) + msibi.add_force(angle) + msibi.add_force(angle2) + msibi.run_optimization(n_steps=500, n_iterations=1) + assert len(bond._states[stateY]["f_fit"]) == 1 + assert len(bond._states[stateX]["f_fit"]) == 1 + bond.plot_fit_scores(state=stateY) + bond.plot_fit_scores(state=stateX) + with pytest.raises(RuntimeError): + angle.plot_fit_scores(state=stateY) + + def test_smoothing_window(self, bond): + bond.smoothing_window = 5 + assert bond.smoothing_window == 5 + + def test_smoothing_order(self, bond): + bond.smoothing_order = 3 + assert bond.smoothing_order == 3 + + def test_nbins(self, bond): + bond.nbins = 60 + assert bond.nbins == 60 + + def test_set_potential_error(self): + bond = Bond(type1="A", type2="B", optimize=False) + bond.set_harmonic(k=500, r0=2) + with pytest.raises(ValueError): + bond.potential = np.array([1, 2, 3]) + + def test_plot_target_dist(self, stateX): + angle = Angle(type1="A", type2="B", type3="A", optimize=True, nbins=60) + angle.set_polynomial(x0=2, k4=0, k3=0, k2=100, x_min=0, x_max=np.pi) + angle._add_state(stateX) + angle.plot_target_distribution(state=stateX) + + def test_static_warnings(self): + bond = Bond(type1="A", type2="B", optimize=False) + bond.set_harmonic(k=500, r0=2) + with pytest.warns(UserWarning): + bond.potential + bond.force + + def test_bad_smoothing_args(self, bond): + with pytest.raises(ValueError): + bond.smoothing_window = 0 + with pytest.raises(ValueError): + bond.smoothing_window = 4.5 + with pytest.raises(ValueError): + bond.smoothing_order = 0 + with pytest.raises(ValueError): + bond.smoothing_order = 2.2 + with pytest.raises(ValueError): + bond.nbins = 20.5 + with pytest.raises(ValueError): + bond.nbins = 0 + with pytest.raises(ValueError): + bond.nbins = -50 + angle = Angle(type1="A", type2="B", type3="A", optimize=False) + angle.set_harmonic(k=500, t0=2) + with pytest.raises(RuntimeError): + angle.smooth_potential() + + def test_save_static_force(self): + angle = Angle(type1="A", type2="B", type3="A", optimize=False) + angle.set_harmonic(k=500, t0=2) + with pytest.raises(RuntimeError): + angle.save_potential("test.csv") + + +class TestBond(BaseTest): + def test_bond_name(self, bond): + assert bond.name == "A-B" + + def test_set_harmonic(self, bond): + bond.set_harmonic(k=500, r0=2) + assert bond.format == "static" + assert bond.force_entry["k"] == 500 + assert bond.force_entry["r0"] == 2 + + def test_set_polynomial(self, bond): + bond.set_polynomial( + x0=1.5, + k4=0, + k3=0, + k2=300, + x_min=0, + x_max=3, + ) + assert bond.format == "table" + assert len(bond.potential) == bond.nbins + 1 + assert bond.x_range[0] == 0 + assert np.around(bond.x_range[-1], 1) == 3.0 + + def test_save_table_potential(self, tmp_path, bond): + bond.set_polynomial( + x0=2, + k4=1, + k3=1, + k2=1, + x_min=1, + x_max=3, + ) + path = os.path.join(tmp_path, "AB_bond.csv") + bond.save_potential(path) + assert os.path.isfile(path) + + +class TestAngle(BaseTest): + def test_angle_name(self, angle): + assert angle.name == "A-B-A" + assert angle.optimize is False + + def test_set_angle_harmonic(self, angle): + angle.set_harmonic(k=500, t0=2) + assert angle.format == "static" + assert angle.force_entry["t0"] == 2 + assert angle.force_entry["k"] == 500 + + def test_set_polynomial(self, angle): + angle.set_polynomial(x0=2, k4=0, k3=0, k2=100, x_min=0, x_max=np.pi) + assert angle.format == "table" + assert len(angle.x_range) == angle.nbins + 1 + assert angle.x_range[0] == 0 + assert np.allclose(angle.x_range[-1], np.pi, atol=1e-3) + + def test_save_angle_potential(self, tmp_path, angle): + angle.set_polynomial(x0=2, k4=0, k3=0, k2=100, x_min=0, x_max=np.pi) + path = os.path.join(tmp_path, "ABA_angle.csv") + angle.save_potential(path) + assert os.path.isfile(path) + + +class TestPair(BaseTest): + def test_pair_name(self, pairAB): + assert pairAB.name == "A-B" + assert pairAB._pair_name == ("A", "B") + assert pairAB.optimize is False + + def test_set_lj(self, pairAB): + pairAB.set_lj(r_min=0.1, r_cut=3.0, epsilon=1.0, sigma=1.0) + assert pairAB.format == "table" + assert pairAB._table_entry()["r_min"] == 0.1 + assert len(pairAB._table_entry()["U"]) == len(pairAB.x_range) + assert len(pairAB._table_entry()["F"]) == len(pairAB.x_range) + assert pairAB.x_range[0] == 0.1 + assert pairAB.x_range[-1] == 3.0 + + def test_save_angle_potential(self, tmp_path, pairAB): + pairAB.set_lj(r_min=0.1, r_cut=3.0, epsilon=1.0, sigma=1.0) + path = os.path.join(tmp_path, "AB_pair.csv") + pairAB.save_potential(path) + assert os.path.isfile(path) + + +class TestDihedral(BaseTest): + def test_dihedral_name(self, dihedral): + assert dihedral.name == "A-B-A-B" + assert dihedral.optimize is False + + def test_set_dihedral_harmonic(self, dihedral): + dihedral.set_harmonic(k=500, phi0=0, d=-1, n=1) + assert dihedral.format == "static" + assert dihedral.force_entry["phi0"] == 0 + assert dihedral.force_entry["k"] == 500 + assert dihedral.force_entry["d"] == -1 + assert dihedral.force_entry["n"] == 1 + + def test_set_dihedral_polynomail(self, dihedral): + dihedral.set_polynomial( + x0=0, k4=0, k3=0, k2=100, x_min=-np.pi, x_max=np.pi + ) + assert dihedral.format == "table" + assert len(dihedral.x_range) == dihedral.nbins + 1 + assert np.allclose(dihedral.x_range[0], -np.pi, atol=1e-3) + assert np.allclose(dihedral.x_range[-1], np.pi, atol=1e-3) + + def test_save_angle_potential(self, tmp_path, dihedral): + dihedral.set_polynomial( + x0=0, k4=0, k3=0, k2=100, x_min=-np.pi, x_max=np.pi + ) + path = os.path.join(tmp_path, "ABAA_dihedral.csv") + dihedral.save_potential(path) + assert os.path.isfile(path) diff --git a/msibi/tests/test_msibi.py b/msibi/tests/test_msibi.py deleted file mode 100644 index bd0694ad..00000000 --- a/msibi/tests/test_msibi.py +++ /dev/null @@ -1,44 +0,0 @@ -import pytest - -from msibi.optimize import MSIBI -from msibi.tests.test_pair import init_state - - -n_bins = 151 - -def test_msibi_init_single_cutoff(): - opt = MSIBI(2.5, n_bins) - assert opt.pot_cutoff == opt.rdf_cutoff - assert opt.n_rdf_points == n_bins - assert opt.rdf_n_bins == n_bins - assert opt.r_switch == 14.6/6.0 - assert opt.dr == 0.1/6.0 - assert opt.smooth_rdfs is False - assert opt.rdf_r_range.shape[0] == 2 - assert opt.pot_r.shape[0] == n_bins - - -def test_msibi_init_multiple_cutoff(): - opt = MSIBI(2.5, n_bins, pot_cutoff=2.0) - assert opt.pot_cutoff != opt.rdf_cutoff - assert opt.n_rdf_points == n_bins - assert opt.rdf_n_bins == n_bins - assert opt.r_switch == 11.6/6.0 - assert opt.dr == 0.1/6.0 - assert opt.smooth_rdfs is False - assert opt.rdf_r_range.shape[0] == 2 - assert opt.pot_r.shape[0] != n_bins - assert opt.pot_r.shape[0] == 121 - - -def test_msibi_optimize_states(): - pair, state0, rdf = init_state(0) - opt = MSIBI(2.5, n_bins, pot_cutoff=2.5) - opt.optimize([state0], [pair], n_iterations=0, engine='hoomd') - - -def test_rdf_length(): - pair, state0, rdf = init_state(0) - opt = MSIBI(2.5, n_bins + 1, pot_cutoff=2.5) - with pytest.raises(ValueError): - opt.optimize([state0], [pair], n_iterations=0, engine='hoomd') diff --git a/msibi/tests/test_optimize.py b/msibi/tests/test_optimize.py new file mode 100644 index 00000000..54f1de81 --- /dev/null +++ b/msibi/tests/test_optimize.py @@ -0,0 +1,215 @@ +import hoomd +import numpy as np +import pytest + +from msibi import MSIBI, Angle, Bond, Dihedral, Pair + +from .base_test import BaseTest + + +class TestMSIBI(BaseTest): + def test_init(self, msibi): + assert msibi.n_iterations == 0 + assert isinstance(msibi.nlist(buffer=0.20), hoomd.md.nlist.Cell) + assert isinstance( + msibi.integrator_method(filter=hoomd.filter.All()), + hoomd.md.methods.ConstantVolume, + ) + assert isinstance( + msibi.thermostat(kT=1.0, tau=0.01), + hoomd.md.methods.thermostats.MTTK, + ) + + def test_add_state(self, msibi, stateX, stateY): + msibi.add_state(stateX) + msibi.add_state(stateY) + assert msibi.states[0] == stateX + assert msibi.states[1] == stateY + assert len(msibi.states) == 2 + + def test_add_forces(self, msibi, pairA, bond, angle, dihedral): + msibi.add_force(pairA) + msibi.add_force(bond) + msibi.add_force(angle) + msibi.add_force(dihedral) + assert msibi.forces[0] == pairA + assert msibi.forces[1] == bond + assert msibi.forces[2] == angle + assert msibi.forces[3] == dihedral + assert len(msibi.forces) == 4 + assert len(msibi.pairs) == 1 + assert len(msibi.bonds) == 1 + assert len(msibi.angles) == 1 + assert len(msibi.dihedrals) == 1 + + def test_run(self, msibi, stateX, stateY): + msibi.gsd_period = 10 + bond = Bond(type1="A", type2="B", optimize=True, nbins=60) + bond.set_polynomial(x_min=0.0, x_max=3.0, x0=1, k2=200, k3=0, k4=0) + msibi.add_state(stateX) + msibi.add_state(stateY) + msibi.add_force(bond) + init_bond_pot = np.copy(bond.potential) + msibi.run_optimization(n_steps=500, n_iterations=1) + assert not np.array_equal(bond.potential, init_bond_pot) + assert msibi.n_iterations == 1 + ff = msibi._build_force_objects() + assert len(ff) == 1 + assert len(bond.distribution_history(state=stateX)) == 1 + assert len(bond.potential_history) == 2 + assert len(bond._head_correction_history) == 1 + assert len(bond._tail_correction_history) == 1 + assert len(bond._learned_potential_history) == 1 + + def test_run_with_static_force(self, msibi, stateX, stateY): + msibi.gsd_period = 10 + bond = Bond(type1="A", type2="B", optimize=True, nbins=60) + bond.set_polynomial(x_min=0.0, x_max=3.0, x0=1, k2=200, k3=0, k4=0) + angle = Angle(type1="A", type2="B", type3="A", optimize=False) + angle.set_harmonic(t0=1.9, k=100) + angle2 = Angle(type1="B", type2="A", type3="B", optimize=False) + angle2.set_harmonic(t0=2.3, k=100) + msibi.add_force(angle) + msibi.add_force(angle2) + msibi.add_state(stateX) + msibi.add_state(stateY) + msibi.add_force(bond) + init_bond_pot = np.copy(bond.potential) + msibi.run_optimization(n_steps=500, n_iterations=1) + assert not np.array_equal(bond.potential, init_bond_pot) + assert msibi.n_iterations == 1 + ff = msibi._build_force_objects() + assert len(ff) == 2 + + def test_optimize_pairs_linear_alpha( + self, msibi, stateX_linear_alpha, stateY + ): + msibi.gsd_period = 10 + msibi.add_state(stateX_linear_alpha) + msibi.add_state(stateY) + + bond = Bond(type1="A", type2="B", optimize=False, nbins=60) + bond.set_harmonic(r0=1.1, k=100) + msibi.add_force(bond) + + angle = Angle(type1="A", type2="B", type3="A", optimize=False) + angle.set_harmonic(t0=1.9, k=100) + msibi.add_force(angle) + + angle2 = Angle(type1="B", type2="A", type3="B", optimize=False) + angle2.set_harmonic(t0=2.3, k=100) + msibi.add_force(angle2) + + pair = Pair( + type1="A", + type2="B", + r_cut=2.0, + nbins=100, + optimize=True, + exclude_bonded=True, + ) + pair.set_lj(sigma=1.5, epsilon=1, r_cut=2.0, r_min=0.1) + msibi.add_force(pair) + + pair2 = Pair( + type1="A", + type2="A", + r_cut=2.0, + nbins=100, + optimize=True, + exclude_bonded=True, + ) + pair2.set_lj(sigma=2, epsilon=2, r_cut=2.0, r_min=0.1) + msibi.add_force(pair2) + + pair3 = Pair( + type1="B", + type2="B", + r_cut=2.0, + nbins=100, + optimize=True, + exclude_bonded=True, + ) + pair3.set_lj(sigma=1.5, epsilon=1, r_cut=2.0, r_min=0.1) + msibi.add_force(pair3) + + msibi.run_optimization(n_steps=500, n_iterations=1) + + def test_run_with_all_forces(self, msibi, stateX, stateY): + msibi.gsd_period = 10 + msibi.add_state(stateX) + msibi.add_state(stateY) + + bond = Bond(type1="A", type2="B", optimize=False, nbins=60) + bond.set_harmonic(r0=1.1, k=100) + msibi.add_force(bond) + + angle = Angle(type1="A", type2="B", type3="A", optimize=False) + angle.set_harmonic(t0=1.9, k=100) + msibi.add_force(angle) + + angle2 = Angle(type1="B", type2="A", type3="B", optimize=False) + angle2.set_harmonic(t0=2.3, k=100) + msibi.add_force(angle2) + + pair = Pair( + type1="A", + type2="B", + r_cut=2.0, + nbins=100, + optimize=True, + exclude_bonded=True, + ) + pair.set_lj(sigma=1.5, epsilon=1, r_cut=2.0, r_min=0.1) + msibi.add_force(pair) + + pair2 = Pair( + type1="A", + type2="A", + r_cut=2.0, + nbins=100, + optimize=True, + exclude_bonded=True, + ) + pair2.set_lj(sigma=2, epsilon=2, r_cut=2.0, r_min=0.1) + msibi.add_force(pair2) + + pair3 = Pair( + type1="B", + type2="B", + r_cut=2.0, + nbins=100, + optimize=True, + exclude_bonded=True, + ) + pair3.set_lj(sigma=1.5, epsilon=1, r_cut=2.0, r_min=0.1) + msibi.add_force(pair3) + + dihedral = Dihedral( + type1="B", type2="A", type3="B", type4="A", optimize=False + ) + dihedral.set_harmonic(k=100, phi0=0, d=-1, n=1) + msibi.add_force(dihedral) + + msibi.run_optimization(n_steps=500, n_iterations=1) + + def test_raise_errors(self, msibi, stateX, stateY): + with pytest.raises(RuntimeError): + msibi.pickle_forces(file_path="test.pkl") + + bond = Bond(type1="A", type2="B", optimize=True, nbins=60) + angle = Angle(type1="A", type2="B", type3="A", optimize=True, nbins=60) + with pytest.raises(RuntimeError): + msibi.add_force(bond) + msibi.add_force(angle) + + with pytest.raises(ValueError): + msibi = MSIBI( + nlist=hoomd.md.nlist.Cell, + integrator_method=hoomd.md.methods.DisplacementCapped, + method_kwargs=dict(), + thermostat=hoomd.md.methods.thermostats.MTTK, + thermostat_kwargs=dict(tau=0.01), + dt=0.003, + gsd_period=int(1e3), + ) diff --git a/msibi/tests/test_pair.py b/msibi/tests/test_pair.py deleted file mode 100644 index 4720130f..00000000 --- a/msibi/tests/test_pair.py +++ /dev/null @@ -1,107 +0,0 @@ -import os -import pytest -import tempfile - -import mdtraj as md -import numpy as np - -from msibi.potentials import mie -from msibi.pair import Pair -from msibi.state import State -from msibi.utils.general import get_fn - - -dr = 0.1/6.0 -r = np.arange(0, 2.5+dr, dr) -pot_r = np.arange(0, 2.0+dr, dr) -r_range = np.asarray([0.0, 2.5+dr]) -n_bins = 151 -k_B = 1.9872041e-3 # kcal/mol-K -T = 298.0 # K - - -@pytest.fixture -def init_state(state_number): - pair = Pair('0', '1', potential=mie(r, 1.0, 1.0)) - topology_filename = get_fn('final.hoomdxml') - traj_filename = get_fn('state{0}/query.dcd'.format(state_number)) - t = md.load(traj_filename, top=topology_filename) - pair_list = t.top.select_pairs('name "0"', 'name "1"') - rdf_filename = get_fn('state{0}/target-rdf.txt'.format(state_number)) - rdf = np.loadtxt(rdf_filename) - alpha = 0.5 - state_dir = get_fn('state{0}/'.format(state_number)) - state = State(k_B*T, state_dir=state_dir, - top_file='sys.hoomdxml', name='state0') - pair.add_state(state, rdf, alpha, pair_list) - return pair, state, rdf - - -def test_pair_name(): - pair, state, rdf = init_state(0) - assert pair.name == '0-1' - - -def test_save_table_potential(): - pair = Pair('A', 'B', potential=mie(r, 1.0, 1.0)) - pair.potential_file = tempfile.mkstemp()[1] - pair.save_table_potential(r, dr) - assert os.path.isfile(pair.potential_file) - - -def test_add_state(): - pair, state, rdf = init_state(0) - assert np.array_equal(pair.states[state]['target_rdf'], rdf) - assert pair.states[state]['current_rdf'] is None - assert pair.states[state]['alpha'] == 0.5 - assert len(pair.states[state]['pair_indices']) == 145152 - assert len(pair.states[state]['f_fit']) == 0 - - -def test_calc_current_rdf_no_smooth(): - pair, state, rdf = init_state(0) - state.reload_query_trajectory() - pair.compute_current_rdf(state, r_range, n_bins, smooth=False, max_frames=1e3) - assert pair.states[state]['current_rdf'] is not None - assert len(pair.states[state]['f_fit']) > 0 - - -def test_calc_current_rdf_smooth(): - pair, state, rdf = init_state(0) - state.reload_query_trajectory() - pair.compute_current_rdf(state, r_range, n_bins, smooth=True, max_frames=1e3) - assert pair.states[state]['current_rdf'] is not None - assert len(pair.states[state]['f_fit']) > 0 - - -def test_save_current_rdf(): - pair, state, rdf = init_state(0) - state.reload_query_trajectory() - pair.compute_current_rdf(state, r_range, n_bins, smooth=True, max_frames=1e3) - pair.save_current_rdf(state, 0, 0.1/6.0) - if not os.path.isdir('rdfs'): - os.system('mkdir rdfs') - assert os.path.isfile('rdfs/pair_0-1-state_state0-step0.txt') - - -def test_update_potential(): - """Make sure the potential changes after calculating RDF""" - pair, state, rdf = init_state(0) - state.reload_query_trajectory() - pair.compute_current_rdf(state, r_range, n_bins, smooth=True, max_frames=1e3) - pair.update_potential(np.arange(0, 2.5+dr, dr), r_switch=1.8) - assert not np.array_equal(pair.potential, pair.previous_potential) - - -def test_select_pairs(): - """Test selecting pairs with exclusions""" - pair = Pair('tail', 'tail', potential=mie(r, 1.0, 1.0)) - alpha = 0.5 - state_dir = get_fn('state0/') - state = State(k_B*T, state_dir=state_dir, - top_file=get_fn('2chains.hoomdxml'), name='state0') - rdf_filename = get_fn('state0/target-rdf.txt') - rdf = np.loadtxt(rdf_filename) - pair.add_state(state, rdf, alpha) - pair.select_pairs(state, exclude_up_to=3) - assert pair.states[state]['pair_indices'].shape[0] == 162 diff --git a/msibi/tests/test_potentials.py b/msibi/tests/test_potentials.py index b43dca60..affe0d1c 100644 --- a/msibi/tests/test_potentials.py +++ b/msibi/tests/test_potentials.py @@ -1,27 +1,44 @@ -import pytest import numpy as np -from msibi.potentials import tail_correction, mie, alpha_array +from msibi.potentials import ( + alpha_array, + mie, + pair_head_correction, + pair_tail_correction, +) def test_tail_correction(): dr = 0.05 r = np.arange(0, 2.5, dr) - V = mie(r, 1, 1) - smooth_V = tail_correction(r, V, r_switch=2.25) + V = mie(r, 1, 1, m=12, n=6) + smooth_V = pair_tail_correction(r, V, r_switch=2.25) assert smooth_V[-1] == 0.0 def test_calc_alpha_array(): alpha0 = 1.0 dr = 0.1 - r = np.arange(0, 2.5, dr) - form = 'linear' - alpha = alpha_array(alpha0, r, form) + r = np.arange(dr, 2.5 + dr, dr) + alpha = alpha_array(alpha0=alpha0, pot_r=r, dr=dr, form="linear") + assert len(alpha) == len(r) assert alpha[0] == alpha0 assert alpha[-1] == 0.0 - form = 'margaret-thatcher' - with pytest.raises(ValueError): - alpha = alpha_array(alpha0, r, form) +def test_head_correction(): + dr = 0.05 + cutoff = 8 + r = np.arange(0, 2.5, dr) + V_prev = mie(r, 1, 1, m=12, n=6) + V = mie(r, 2, 1, m=12, n=6) + V[:cutoff] = np.inf + + linear_V = pair_head_correction(r, np.copy(V), V_prev, "linear") + assert not np.isnan(linear_V).any() and not np.isinf(linear_V).any() + assert all(linear_V[cutoff:] == V[cutoff:]) + + exp_V = pair_head_correction(r, np.copy(V), V_prev, "exponential") + assert not np.isnan(exp_V).any() and not np.isinf(exp_V).any() + assert all(exp_V[cutoff:] == V[cutoff:]) + assert exp_V[0] > linear_V[0] diff --git a/msibi/tests/test_select_pairs.py b/msibi/tests/test_select_pairs.py deleted file mode 100644 index 06dab48b..00000000 --- a/msibi/tests/test_select_pairs.py +++ /dev/null @@ -1,45 +0,0 @@ -import mdtraj as md -import networkx as nx -import numpy as np - -from msibi.utils.general import get_fn -from msibi.utils.find_exclusions import find_1_n_exclusions -from msibi.utils.find_exclusions import is_1_n - - -def test_select_pair_no_exclusions(): - """Test pair selection without exclusions""" - top = md.load(get_fn('2chains.hoomdxml')).top - pairs = top.select_pairs("name 'tail'", "name 'tail'") - assert pairs.shape[0] == 190 - - -def test_find_1_n_exclusions(): - top = md.load(get_fn('2chains.hoomdxml')).top - pairs = top.select_pairs("name 'tail'", "name 'tail'") - to_delete = find_1_n_exclusions(top, pairs, 3) - assert to_delete.shape[0] == 28 - - -def test_select_pair_with_exclusions(): - traj = md.load(get_fn('2chains.hoomdxml')) - pairs = traj.top.select_pairs("name 'tail'", "name 'tail'") - to_delete = find_1_n_exclusions(traj.top, pairs, 3) - pairs = np.delete(pairs, to_delete, axis=0) - assert pairs.shape[0] == 162 - - -def test_is_exclusion(): - top = md.load(get_fn('2chains.hoomdxml')).top - G = nx.Graph() - G.add_nodes_from([a.index for a in top.atoms]) - bonds = [b for b in top.bonds] - bonds_by_index = [(b[0].index, b[1].index) for b in bonds] - G.add_edges_from(bonds_by_index) - tail_tail = top.select_pairs("name 'tail'", "name 'tail'") - assert is_1_n(tail_tail[0], 3, G) - assert is_1_n(tail_tail[0], 2, G) - assert is_1_n(tail_tail[0], 4, G) - assert is_1_n(tail_tail[2], 4, G) - assert not is_1_n(tail_tail[2], 3, G) - diff --git a/msibi/tests/test_state.py b/msibi/tests/test_state.py index 3d989c37..cb4baf7c 100644 --- a/msibi/tests/test_state.py +++ b/msibi/tests/test_state.py @@ -1,22 +1,72 @@ +import os + +import numpy as np import pytest -from msibi.state import State -from msibi.utils.general import get_fn +from msibi import State + +from .base_test import BaseTest + + +class TestState(BaseTest): + def test_state_init(self, tmp_path, stateX): + assert stateX.name == "X" + assert stateX.alpha0 == 1.0 + assert stateX.kT == 1.0 + assert os.path.exists(os.path.join(tmp_path, "states/X_1.0/")) + + def test_n_frames(self, stateX): + stateX.nframes = 50 + assert stateX.nframes == 50 + def test_alpha0_setter(self, stateX): + assert stateX.alpha0 == 1.0 + stateX.alpha0 = 0.5 + assert stateX.alpha0 == 0.5 + with pytest.raises(ValueError): + stateX.alpha0 = -0.5 -@pytest.mark.skipif(True, reason='Needs implementing!') -def test_init(): - pass + def test_constant_alpha_form(self, stateX): + assert stateX.alpha_form == "constant" + assert stateX.alpha() == stateX.alpha0 + def test_linear_alpha_form(self, traj_file_path, tmp_path): + state = State( + name="X", + alpha0=1.0, + kT=1.0, + traj_file=traj_file_path, + n_frames=10, + alpha_form="linear", + _dir=tmp_path, + ) + alpha_array = state.alpha(pot_x_range=np.arange(0.1, 2.1, 0.1), dx=0.1) + assert len(alpha_array) == 20 + assert np.round(alpha_array[-1], 5) == 0 + assert alpha_array[1] != state.alpha0 + assert np.round(alpha_array[0], 5) == state.alpha0 -def test_reload_query_trajectory(): - state_dir = get_fn('state0/') - state = State(1.987e-3*500.0, state_dir=state_dir, top_file='sys.hoomdxml', - name='state0') - state.reload_query_trajectory() - assert(state.traj) - assert(state.traj.top) + def test_linear_alpha_form_no_pot(self, traj_file_path, tmp_path): + state = State( + name="X", + alpha0=1.0, + kT=1.0, + traj_file=traj_file_path, + n_frames=10, + alpha_form="linear", + _dir=tmp_path, + ) + with pytest.raises(ValueError): + state.alpha(pot_x_range=None) -@pytest.mark.skipif(True, reason='Needs implementing!') -def test_save_runscript(): - pass + def test_bad_alpha_form(self, traj_file_path, tmp_path): + with pytest.raises(ValueError): + State( + name="X", + alpha0=1.0, + kT=1.0, + traj_file=traj_file_path, + n_frames=10, + alpha_form="exponential", + _dir=tmp_path, + ) diff --git a/msibi/tests/test_utils.py b/msibi/tests/test_utils.py index 5fc7526b..283080b8 100644 --- a/msibi/tests/test_utils.py +++ b/msibi/tests/test_utils.py @@ -1,6 +1,5 @@ -import pytest - import numpy as np +import pytest from msibi.utils.error_calculation import calc_similarity from msibi.utils.general import find_nearest @@ -13,6 +12,9 @@ def test_calc_similarity(): assert calc_similarity(a, b) == 1.0 b *= -1 assert calc_similarity(a, b) == 0.0 + arr1 = np.random.random(10) + arr2 = np.random.random(10) + assert calc_similarity(arr1, arr2) == calc_similarity(arr2, arr1) def test_find_nearest(): @@ -27,7 +29,7 @@ def test_savitzky_golay(): y = 2 * x + 1 y2 = savitzky_golay(y, 3, 1) assert y.shape == y2.shape - assert np.allclose(y, y2) + assert np.allclose(y, y2, atol=0.1) y = x**3.0 y2 = savitzky_golay(y, 3, 1) diff --git a/msibi/tests/test_workers.py b/msibi/tests/test_workers.py deleted file mode 100644 index 92d9a7e5..00000000 --- a/msibi/tests/test_workers.py +++ /dev/null @@ -1,21 +0,0 @@ -import os -import pytest - -from msibi.tests.test_pair import init_state -from msibi.utils.exceptions import UnsupportedEngine -from msibi.workers import run_query_simulations -from msibi.workers import _post_query - - -def test_unsupported_engine(): - engine = 'crammps' - with pytest.raises(UnsupportedEngine): - run_query_simulations(['margaret', 'thatcher'], engine=engine) - - -def test_post_query(): - pair, state0, rdf = init_state(0) - _post_query(state0) - assert state0.traj is not None - assert os.path.isfile(os.path.join(state0.state_dir, '_.0.log.txt')) - assert os.path.isfile(os.path.join(state0.state_dir, '_.0.err.txt')) diff --git a/msibi/tutorials/README b/msibi/tutorials/README deleted file mode 100644 index 215c73dd..00000000 --- a/msibi/tutorials/README +++ /dev/null @@ -1,18 +0,0 @@ -This directory contains several tests. -It is advisable, at the minimum, to run the LJ test to make sure the -code works as expected. To run plot.py, downloading and installing msibi_utils -is highly recommended to visualize the results. - -LJ : recover known LJ potential - - This test, as described in the original paper, is recovering a - known potential to show that the methodology works. The target - data was derived from LJ fluids at three different states. - -PROPANE : optimize pair potentials for a single-site propane model - - This test, as described in the original 2014 paper, performs further - optimizations on propane using a coarse-graining 3-1 mapping. The 3-site - propane is mapped to the single-site propane and the generated data can be - compared to known LJ potentials from literature [1]. - -[1] Q. Pu et al., “Molecular simulations of stretching gold nanowires in - solvents,” Nanotechnology 18, 424007 (2007). diff --git a/msibi/tutorials/lj/opt.py b/msibi/tutorials/lj/opt.py deleted file mode 100755 index ed9ba398..00000000 --- a/msibi/tutorials/lj/opt.py +++ /dev/null @@ -1,42 +0,0 @@ -import itertools -import os - -import numpy as np - -from msibi import MSIBI, State, Pair, mie - - -os.system('rm state*/_* rdfs/pair* potentials/* f_fits.log state*/log.txt') -os.system('rm state*/err.txt') -os.system('rm state*/query.dcd') - -# Set up global parameters. -rdf_cutoff = 5.0 -opt = MSIBI(rdf_cutoff=rdf_cutoff, n_rdf_points=101, pot_cutoff=3.0, - smooth_rdfs=True) - -# Specify states. -state0 = State(kT=0.5, state_dir='./state0', top_file='start.hoomdxml', - name='state0', backup_trajectory=True) -state1 = State(kT=1.5, state_dir='./state1', top_file='start.hoomdxml', - name='state1', backup_trajectory=True) -state2 = State(kT=2.0, state_dir='./state2', top_file='start.hoomdxml', - name='state2', backup_trajectory=True) -states = [state0, state1, state2] - -# Specify pairs. -indices = list(itertools.combinations(range(1468), 2)) # all-all for 1468 atoms -initial_guess = mie(opt.pot_r, 1.0, 1.0) # 1-D array of potential values. -rdf_targets = [np.loadtxt('rdfs/rdf.target{0:d}.t1t1.txt'.format(i)) - for i in range(3)] - -pair0 = Pair('1', '1', initial_guess) -alphas = [1.0, 1.0, 1.0] - -# Add targets to pair. -for state, target, alpha in zip(states, rdf_targets, alphas): - pair0.add_state(state, target, alpha, indices) -pairs = [pair0] # optimize() expects a list of pairs - -# Do magic. -opt.optimize(states, pairs, n_iterations=5, engine='hoomd') diff --git a/msibi/tutorials/lj/rdfs/rdf.target0.t1t1.txt b/msibi/tutorials/lj/rdfs/rdf.target0.t1t1.txt deleted file mode 100644 index e83fdd2d..00000000 --- a/msibi/tutorials/lj/rdfs/rdf.target0.t1t1.txt +++ /dev/null @@ -1,101 +0,0 @@ -0 0 -0.05 0 -0.1 0 -0.15 0 -0.2 0 -0.25 0 -0.3 0 -0.35 0 -0.4 0 -0.45 0 -0.5 0 -0.55 0 -0.6 0 -0.65 0 -0.7 0 -0.75 0 -0.8 0 -0.85 0 -0.9 0.00343199 -0.95 0.25661 -1 1.70286 -1.05 3.13567 -1.1 3.10826 -1.15 2.37586 -1.2 1.68615 -1.25 1.19868 -1.3 0.905337 -1.35 0.715035 -1.4 0.609764 -1.45 0.543081 -1.5 0.51985 -1.55 0.518761 -1.6 0.553223 -1.65 0.611436 -1.7 0.707678 -1.75 0.839403 -1.8 0.977983 -1.85 1.10835 -1.9 1.20238 -1.95 1.25224 -2 1.28504 -2.05 1.30419 -2.1 1.30097 -2.15 1.25637 -2.2 1.17699 -2.25 1.06703 -2.3 0.968362 -2.35 0.884896 -2.4 0.81879 -2.45 0.788498 -2.5 0.781656 -2.55 0.796351 -2.6 0.828547 -2.65 0.881824 -2.7 0.946627 -2.75 1.0153 -2.8 1.07573 -2.85 1.11632 -2.9 1.13682 -2.95 1.14071 -3 1.12151 -3.05 1.10168 -3.1 1.07506 -3.15 1.04158 -3.2 1.01435 -3.25 0.981591 -3.3 0.953676 -3.35 0.928868 -3.4 0.91361 -3.45 0.905935 -3.5 0.913247 -3.55 0.92847 -3.6 0.949367 -3.65 0.981483 -3.7 1.00953 -3.75 1.03721 -3.8 1.05739 -3.85 1.06761 -3.9 1.069 -3.95 1.05941 -4 1.04634 -4.05 1.02815 -4.1 1.01618 -4.15 0.998816 -4.2 0.981874 -4.25 0.97311 -4.3 0.964823 -4.35 0.961271 -4.4 0.958939 -4.45 0.96255 -4.5 0.969203 -4.55 0.981393 -4.6 0.993913 -4.65 1.00835 -4.7 1.0183 -4.75 1.02735 -4.8 1.03295 -4.85 1.03346 -4.9 1.03082 -4.95 1.02326 -5 1.01477 diff --git a/msibi/tutorials/lj/rdfs/rdf.target1.t1t1.txt b/msibi/tutorials/lj/rdfs/rdf.target1.t1t1.txt deleted file mode 100644 index dda1e405..00000000 --- a/msibi/tutorials/lj/rdfs/rdf.target1.t1t1.txt +++ /dev/null @@ -1,101 +0,0 @@ -0 0 -0.05 0 -0.1 0 -0.15 0 -0.2 0 -0.25 0 -0.3 0 -0.35 0 -0.4 0 -0.45 0 -0.5 0 -0.55 0 -0.6 0 -0.65 0 -0.7 0 -0.75 0 -0.8 0 -0.85 0.00419783 -0.9 0.179927 -0.95 0.933757 -1 1.7965 -1.05 2.12968 -1.1 2.02124 -1.15 1.76298 -1.2 1.50654 -1.25 1.28046 -1.3 1.10959 -1.35 0.994047 -1.4 0.905181 -1.45 0.849052 -1.5 0.818728 -1.55 0.791253 -1.6 0.785798 -1.65 0.794944 -1.7 0.813936 -1.75 0.854724 -1.8 0.905149 -1.85 0.947861 -1.9 1.00115 -1.95 1.06015 -2 1.09604 -2.05 1.11635 -2.1 1.11768 -2.15 1.10942 -2.2 1.08775 -2.25 1.06184 -2.3 1.03587 -2.35 1.00724 -2.4 0.987037 -2.45 0.968469 -2.5 0.959016 -2.55 0.950442 -2.6 0.955028 -2.65 0.955511 -2.7 0.961311 -2.75 0.97273 -2.8 0.98225 -2.85 0.997133 -2.9 1.007 -2.95 1.01668 -3 1.02303 -3.05 1.02556 -3.1 1.02454 -3.15 1.02506 -3.2 1.0172 -3.25 1.01363 -3.3 1.00662 -3.35 0.998155 -3.4 0.996059 -3.45 0.993227 -3.5 0.992487 -3.55 0.988348 -3.6 0.988808 -3.65 0.990113 -3.7 0.993798 -3.75 0.995855 -3.8 0.997494 -3.85 1.00021 -3.9 1.00321 -3.95 1.00573 -4 1.00682 -4.05 1.00402 -4.1 1.00852 -4.15 1.00458 -4.2 1.00321 -4.25 1.00055 -4.3 1.00034 -4.35 0.99851 -4.4 1.00097 -4.45 0.997601 -4.5 0.999584 -4.55 0.998182 -4.6 0.997278 -4.65 1.0018 -4.7 1.00001 -4.75 0.998586 -4.8 1.00024 -4.85 1.00015 -4.9 1.00053 -4.95 1.00254 -5 1.00049 diff --git a/msibi/tutorials/lj/rdfs/rdf.target2.t1t1.txt b/msibi/tutorials/lj/rdfs/rdf.target2.t1t1.txt deleted file mode 100644 index de44bad2..00000000 --- a/msibi/tutorials/lj/rdfs/rdf.target2.t1t1.txt +++ /dev/null @@ -1,101 +0,0 @@ -0 0 -0.05 0 -0.1 0 -0.15 0 -0.2 0 -0.25 0 -0.3 0 -0.35 0 -0.4 0 -0.45 0 -0.5 0 -0.55 0 -0.6 0 -0.65 0 -0.7 0 -0.75 0 -0.8 0 -0.85 0.00895525 -0.9 0.172014 -0.95 0.719421 -1 1.29325 -1.05 1.5901 -1.1 1.61558 -1.15 1.55716 -1.2 1.45771 -1.25 1.35727 -1.3 1.26668 -1.35 1.20882 -1.4 1.15728 -1.45 1.10923 -1.5 1.06256 -1.55 1.04378 -1.6 1.01623 -1.65 1.00287 -1.7 1.00196 -1.75 0.991572 -1.8 0.98435 -1.85 0.98909 -1.9 0.992431 -1.95 0.99902 -2 1.0103 -2.05 1.01935 -2.1 1.01052 -2.15 1.0247 -2.2 1.03272 -2.25 1.02417 -2.3 1.01708 -2.35 1.02181 -2.4 1.02312 -2.45 1.02258 -2.5 1.01355 -2.55 1.01791 -2.6 1.01454 -2.65 1.00772 -2.7 1.01094 -2.75 1.00267 -2.8 1.00448 -2.85 1.00337 -2.9 1.00168 -2.95 1.00182 -3 1.00441 -3.05 1.00288 -3.1 1.00277 -3.15 1.00897 -3.2 1.0099 -3.25 1.00403 -3.3 1.0071 -3.35 1.00727 -3.4 0.995851 -3.45 1.00373 -3.5 1.00183 -3.55 0.999256 -3.6 1.00526 -3.65 1.00322 -3.7 0.994496 -3.75 1.00761 -3.8 0.99495 -3.85 0.995781 -3.9 1.00257 -3.95 1.00232 -4 0.999494 -4.05 1.00209 -4.1 0.997951 -4.15 1.00455 -4.2 0.99336 -4.25 0.996347 -4.3 0.994082 -4.35 0.993397 -4.4 0.995942 -4.45 0.997825 -4.5 0.997754 -4.55 0.998684 -4.6 0.997661 -4.65 0.997053 -4.7 0.997254 -4.75 0.998877 -4.8 1.00133 -4.85 0.997903 -4.9 1.00021 -4.95 0.997446 -5 0.997648 diff --git a/msibi/tutorials/lj/state0/hoomd_run_template.py b/msibi/tutorials/lj/state0/hoomd_run_template.py deleted file mode 100755 index bf4358c0..00000000 --- a/msibi/tutorials/lj/state0/hoomd_run_template.py +++ /dev/null @@ -1,7 +0,0 @@ -all = hoomd.group.all() -nvt_int = hoomd.md.integrate.langevin(group=all, kT=T_final, seed=1) -hoomd.md.integrate.mode_standard(dt=0.001) - -hoomd.run(1e2) -output_dcd = hoomd.dump.dcd(filename='query.dcd', period=100, overwrite=True) -hoomd.run(1e4) diff --git a/msibi/tutorials/lj/state0/start.hoomdxml b/msibi/tutorials/lj/state0/start.hoomdxml deleted file mode 100755 index da3bc00e..00000000 --- a/msibi/tutorials/lj/state0/start.hoomdxml +++ /dev/null @@ -1,14716 +0,0 @@ - - - - - --4.72176265717 5.8477602005 2.7523958683 --3.67994141579 -5.17200660706 3.88371992111 -3.27239179611 -1.37405908108 -4.85409784317 --2.64364981651 0.135816916823 -3.30408334732 --3.85241746902 -2.66750264168 4.71209335327 -5.9442782402 0.0986800715327 -1.45406389236 --0.856315493584 1.76285195351 -1.68820476532 -4.69078922272 3.86457872391 -2.17022132874 --4.41232728958 -0.869300186634 -3.87815475464 -5.6156744957 -1.9514964819 -4.66237163544 --1.68328738213 -4.73215341568 1.27802312374 -2.38322353363 -1.90910995007 -4.85031223297 --1.88199663162 -2.37784147263 3.64858961105 -3.48247671127 -5.9396853447 0.674425363541 -1.47784876823 4.06428432465 4.39935207367 --4.16363763809 -5.31517887115 -3.20483374596 -5.39615774155 1.85032606125 -1.26108753681 --2.97730875015 -0.701592683792 -5.50775289536 --5.24939393997 0.915232181549 -5.51349449158 -5.41570615768 1.01154911518 -0.5040563941 --2.04483628273 -1.93713212013 -1.57996630669 --2.77295422554 2.29880785942 -3.50584316254 -1.00087034702 -4.76637983322 4.73577070236 --3.17985391617 4.71523952484 -1.75465655327 --2.60743522644 -1.24260723591 -1.02436316013 -0.816140592098 3.63150405884 -1.7362177372 -5.12269926071 3.43192720413 4.41300630569 --3.5999815464 -5.93260526657 4.51836156845 --2.39059686661 5.64042615891 3.97199106216 --2.50317430496 0.58700799942 -1.08692753315 -3.15754675865 2.35452651978 0.807135403156 --2.14344072342 4.30570268631 -3.3916349411 -5.3532075882 3.6848347187 -0.702704429626 -4.24342060089 -5.68918371201 4.53643989563 --4.07696676254 -3.78087806702 4.50424194336 -1.75971150398 -1.98611474037 3.91583037376 --3.5574991703 -0.479176342487 -3.44830918312 --4.06350183487 2.97129130363 -0.866996586323 --1.65590107441 5.09791278839 3.50186252594 -0.215732425451 -3.37643527985 -0.355992764235 --0.126478984952 4.71240186691 -5.57343482971 -4.91360902786 1.05734312534 2.83854436874 -4.64812755585 -1.77894246578 2.58067727089 --0.65508878231 -3.10513997078 -2.80336475372 --5.83539962769 2.88233089447 -0.664980351925 -1.54765701294 -3.87779331207 5.33503627777 --3.22464537621 3.62449741364 -1.36540591717 -0.164444550872 0.0645748749375 -0.792040646076 --3.7286272049 2.36161923409 -3.03672409058 -5.44882154465 3.60952210426 2.11037969589 --2.78619408607 -3.04625654221 -4.79000663757 -1.79705917835 5.99353456497 0.54294615984 --0.149345740676 -1.89627575874 2.88128972054 -1.07832944393 4.91008377075 -0.137225404382 --4.63036870956 -1.46133542061 -2.20834302902 --2.81229162216 2.69971084595 -2.52173280716 -4.48768568039 -0.815685510635 -0.368868708611 --4.90957450867 -4.77900648117 2.79229736328 --4.10370445251 3.94052600861 3.8042011261 -0.207809478045 2.8854367733 0.613498866558 --5.89716339111 -0.986025571823 1.41657698154 --0.707235515118 2.95930194855 -4.39190530777 --0.28755941987 -0.0267476495355 5.372194767 --2.7077589035 -4.60158491135 1.32701516151 -1.26228809357 0.757179558277 0.75898373127 -2.3317360878 3.24620199203 3.9949965477 --1.52358782291 5.48865795135 1.94194078445 -1.32726097107 5.0150103569 3.79919576645 --0.599291145802 0.690317809582 -1.22615194321 --4.46734666824 -3.03039526939 2.69695615768 --4.56034994125 -1.94413387775 3.01536989212 --2.30651330948 -5.92236232758 -5.79305076599 -4.50534772873 -5.13961744308 -2.49328660965 -5.03890657425 -1.44790840149 5.76720714569 --3.32240533829 3.35945415497 -3.64175677299 -0.179432407022 -0.731927573681 -3.54784059525 --3.11347556114 -3.2936668396 -3.1402349472 -3.51729035378 -5.48969316483 -2.80972027779 --5.29344701767 0.852246582508 -4.11904001236 --0.956637144089 -2.75869441032 -1.14893615246 -5.49812841415 -5.44695425034 -2.69525933266 --1.84419357777 -0.351663768291 4.21932172775 -5.83880853653 -3.56666088104 1.87606930733 -5.01795864105 1.75984311104 -5.94249296188 -5.40672492981 -5.78398418427 -0.646976053715 -2.84051823616 4.96469211578 2.17891311646 --4.79855537415 -3.19114804268 5.06932497025 --4.02212572098 -0.607164382935 -5.78659534454 --3.00793361664 4.7610449791 -5.93797779083 --4.42542362213 -4.27705717087 3.62080764771 -3.41440057755 3.34336900711 5.58916664124 --1.93563127518 5.8218536377 2.90926885605 -1.97737336159 -4.97910356522 2.54575800896 -5.81776666641 2.53116703033 2.29350543022 --1.11924147606 5.50028657913 0.659119427204 -1.17886650562 -3.67577815056 1.43662059307 -3.23797631264 2.68612194061 4.71009922028 -3.81051445007 -1.61134493351 -4.04407978058 -5.85346412659 4.20261526108 4.82624959946 --5.86409187317 1.88400483131 5.47813129425 --5.16034603119 4.98050928116 -5.99704170227 --5.59652519226 4.01107168198 0.00972864497453 -5.26036071777 -5.47685194016 4.91661787033 -1.59145879745 -2.34059286118 -2.20043540001 -1.55518364906 -5.68278980255 4.53998088837 --4.63047933578 3.40752434731 -5.22342014313 --5.75901269913 5.8653459549 4.35024118423 --5.48304271698 3.00368857384 0.385302066803 --0.274863779545 5.05689001083 -2.48396778107 -1.53376567364 -5.36601543427 -3.10769867897 -2.29857683182 -3.13186430931 3.86864209175 --5.66925907135 2.75715303421 -5.00093126297 -1.50306653976 -3.19113969803 -4.17860412598 -2.46753358841 2.15282154083 -3.72120666504 --4.21145868301 0.921600103378 -5.80493688583 --0.121573723853 -5.45774650574 -5.68896102905 -0.931521236897 -3.51065135002 -5.62068796158 --4.65653514862 0.204836457968 -4.76366901398 --3.90215778351 -4.15876817703 -0.0975655168295 -2.72872042656 1.0912746191 -4.00741291046 -0.194948643446 5.21353054047 4.40338182449 --3.50579977036 -5.51879787445 1.46935355663 -0.57644367218 5.51318025589 -3.00293779373 --2.79293322563 -1.95837891102 3.65483736992 --4.01673555374 1.42516279221 3.20420694351 --2.55542016029 -1.47781074047 0.122856415808 -1.2367566824 -1.04593014717 2.16203379631 -5.33924436569 3.20962643623 3.21231603622 --3.39536762238 -3.73412013054 0.940053880215 -0.980762898922 -3.62313628197 2.47951889038 --1.69348144531 -2.15922856331 0.490361958742 -2.35597848892 -0.902648329735 -5.29035329819 -0.384686440229 -4.67100143433 -0.441550850868 -4.44274330139 -3.37623357773 -5.97097349167 -5.13281869888 3.54158902168 -5.42443370819 --4.78682136536 -4.69340753555 0.611572623253 --3.56998920441 2.40913295746 0.972189486027 --3.4186270237 -4.64645290375 4.77700519562 -5.74443006516 4.71204471588 -2.70554614067 --2.15788507462 -3.52399325371 5.41651916504 -0.531787693501 -4.72035360336 -3.93285298347 -2.1291577816 -2.39431715012 2.81471848488 -3.34759259224 -1.08759045601 3.92306184769 --2.24699211121 -4.62741947174 2.26486873627 -4.43489980698 1.27531301975 -0.0678367093205 --3.6370742321 -3.56074857712 3.36234498024 --3.95040774345 -4.26925611496 -5.07255935669 -3.02691364288 3.20930695534 2.66086435318 --4.2030415535 2.98264145851 5.91409158707 --4.66538047791 -3.707208395 1.00275313854 --0.493613988161 -2.12525296211 1.85938692093 -4.05999040604 -0.454244941473 -1.40813410282 --3.47260308266 3.12682032585 -4.82069301605 --3.86773777008 -2.01264715195 3.83968400955 --2.33336734772 -1.79076302052 -5.79247665405 -2.4443461895 4.02178287506 2.55804872513 --0.965659558773 4.46528339386 2.39583301544 -0.542754173279 1.59613609314 5.73146772385 -5.30132770538 -3.4362487793 -3.04159045219 -2.33302521706 -3.2293639183 5.04985284805 --0.724760711193 4.17412471771 -4.72736549377 -1.8081959486 -2.04182171822 0.367078334093 --1.74323225021 3.04386973381 -5.98336791992 -2.84839844704 -4.38252258301 -5.32922124863 --2.83029723167 1.50367283821 -0.792523443699 -3.57589125633 0.380990207195 -5.88124132156 -5.87569570541 -4.44286298752 -3.30153346062 -2.56950592995 -5.31072235107 -2.24358654022 -1.41712224483 1.57061302662 -3.54649472237 --1.47852218151 0.962288975716 2.84044384956 --5.79020738602 5.74313402176 -2.90429329872 --2.66824793816 -3.06138372421 3.0864481926 --2.35950779915 1.20676612854 5.51590204239 --0.0749539658427 3.93303489685 2.93511843681 --5.05398464203 -2.44056653976 0.512139499187 -2.15796017647 -4.89923906326 3.67309784889 --2.08080482483 -1.21460282803 -4.91639375687 --5.20339488983 1.31359362602 3.43493819237 -2.05074763298 -3.4807202816 -1.63735604286 -4.65125226974 -5.9360370636 -1.46367299557 -0.310571789742 1.14489495754 0.255096822977 --4.73256015778 1.09566020966 -0.110338389874 -4.34662914276 2.84728693962 3.444211483 -4.35230302811 -1.15976321697 4.13480091095 --2.38118839264 3.35738492012 -4.2194275856 -4.06397867203 -5.63798236847 2.73156380653 --0.474022448063 4.09452581406 -2.37838315964 --3.64096188545 1.82992684841 4.32861328125 --3.61408519745 -4.8974905014 0.51839274168 --2.83933091164 -2.77159714699 2.15616989136 --1.69763338566 0.440407782793 -4.33465003967 --0.934696018696 5.18783664703 4.42611503601 --2.36616325378 4.8916759491 2.41164088249 --5.20485115051 -4.42119979858 -0.32833185792 --1.46222579479 3.85768437386 0.334445089102 -0.126514300704 -5.41886091232 4.291264534 -1.17312383652 -1.95179033279 -1.14908385277 --5.38487958908 0.827649354935 -2.18125629425 --0.0260207708925 1.57526731491 -0.653390586376 --2.71836519241 4.82899713516 1.19295418262 -4.02584981918 -1.81981158257 0.65974855423 --1.91880500317 -2.33810210228 -4.86427164078 --3.39013051987 1.42914867401 0.19271543622 --3.87244844437 -3.34653019905 1.81301259995 -0.650575816631 -1.11205458641 2.99200820923 --5.38404273987 5.23856973648 -2.05774974823 -0.874126195908 -1.48616826534 -3.3813586235 --5.16723537445 1.98081469536 0.517344295979 -0.0669430047274 2.92934298515 -2.29752993584 --1.46685791016 -4.63276290894 -2.43754410744 --3.98001885414 4.13842582703 -4.7492556572 -1.488945961 2.30050563812 1.7042760849 -2.18160653114 2.26694488525 -5.47148370743 --0.891103684902 3.41886615753 2.19211435318 --2.66768813133 2.10728001595 0.424416095018 --3.78085422516 3.5312371254 1.37274265289 -4.81233167648 4.66190481186 -3.02810955048 -1.4003572464 -3.40778136253 -2.6339943409 --3.73033189774 3.92896556854 -0.2246761024 -2.63528561592 -3.10302853584 -4.96580648422 --2.977445364 1.96884202957 3.52896380424 --2.91832947731 -5.8403711319 3.23697900772 -3.54969382286 -5.48636627197 -1.59295928478 --0.802858293056 1.7785782814 2.74583721161 --1.32808613777 5.05999851227 -0.716244637966 --5.70576667786 -2.07643485069 1.29481911659 --4.89460849762 3.38667058945 -0.453088581562 --2.65218544006 -5.85996294022 -3.14116692543 -4.695956707 -2.1993663311 3.82701301575 -2.51241898537 -5.03612422943 4.7455997467 --4.2782497406 -0.103032268584 2.31179571152 -5.82931423187 4.53569698334 -5.79551935196 --5.32208490372 2.32027316093 1.50574433804 --3.96030116081 -3.02206468582 5.86323642731 -0.470034211874 2.38452029228 5.07535219193 -2.73763489723 -3.57309961319 -0.797409892082 -4.19877529144 0.67272990942 -2.05795049667 --1.60998857021 -2.28407692909 5.71981096268 -0.914987504482 -2.04900145531 -4.37865257263 --0.995401859283 1.88219308853 -0.611581325531 --2.09975528717 -3.09633207321 -3.94173336029 -5.07953357697 -3.38796639442 3.72257232666 --3.79108929634 0.93386387825 -0.87963694334 --2.67399430275 -5.31753206253 4.18876314163 -4.76818084717 -4.37156629562 0.201728671789 --3.21006059647 1.29796695709 -4.74789094925 --0.595377922058 5.76219844818 -0.415661245584 --1.32914054394 -5.07905101776 5.78904342651 -0.126755431294 4.46549463272 -1.26453697681 -2.82303953171 -5.30924701691 -0.177541911602 --5.02552986145 3.16022086143 4.05475902557 -2.52609491348 -5.33062124252 -5.96371173859 -3.87231254578 -0.369027346373 4.648021698 --5.69848012924 -5.4974937439 2.6621928215 --4.85316181183 -1.62049162388 -3.23289966583 --1.82570064068 1.81859207153 -3.0238468647 -3.85160517693 0.573930859566 5.09724378586 --2.61927914619 5.60633420944 -0.542399525642 --1.30751538277 -0.467320114374 -4.74939584732 --5.73241710663 -5.05699157715 0.490252792835 -1.20876049995 -0.311578899622 -3.83736920357 -2.99285507202 1.984567523 -4.83790636063 --4.99344015121 4.8441901207 -1.04066860676 --1.18609857559 -5.06374883652 -0.374507158995 -2.41940784454 -4.0630106926 0.17252920568 --1.79419577122 -4.13481473923 -5.77400064468 --2.91082954407 1.94029116631 2.42916750908 --5.4784913063 0.2436260432 1.95009636879 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-hoomd.md.integrate.mode_standard(dt=0.001) - -hoomd.run(1e2) -output_dcd = hoomd.dump.dcd(filename='query.dcd', period=100, overwrite=True) -hoomd.run(1e4) diff --git a/msibi/tutorials/lj/state1/start.hoomdxml b/msibi/tutorials/lj/state1/start.hoomdxml deleted file mode 100644 index ebc4f7ce..00000000 --- a/msibi/tutorials/lj/state1/start.hoomdxml +++ /dev/null @@ -1,14716 +0,0 @@ - - - - - --6.28182172775 -1.18529844284 5.45598649979 -0.40462487936 5.87990283966 -5.84668111801 --2.36294126511 0.423955500126 2.96703505516 -6.11132001877 0.470328688622 -5.38445043564 --2.01759314537 -4.63007736206 -5.6274061203 --6.4049654007 -2.13410592079 2.8655693531 --1.9890422821 2.11011743546 -2.91756510735 -5.0754699707 -5.74983882904 0.656892597675 -3.81300806999 -0.397468954325 1.08467781544 --6.12727880478 -0.10378844291 4.31255578995 -6.27453660965 -3.90175652504 -2.56112647057 --1.6043356657 -0.0911891981959 -1.77104377747 -0.972436249256 5.28029537201 0.930525362492 -5.7667722702 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hoomd.dump.dcd(filename='query.dcd', period=100, overwrite=True) -hoomd.run(1e4) diff --git a/msibi/tutorials/lj/state2/start.hoomdxml b/msibi/tutorials/lj/state2/start.hoomdxml deleted file mode 100644 index 01d6feee..00000000 --- a/msibi/tutorials/lj/state2/start.hoomdxml +++ /dev/null @@ -1,14716 +0,0 @@ - - - - - --2.73426938057 -0.956027626991 -7.66562843323 -4.7144112587 8.7266330719 1.66879069805 -3.31000041962 -3.38855171204 -6.74766111374 -1.67272651196 -0.930946350098 -5.12290906906 --4.38371086121 2.32856440544 4.67145204544 --5.18499135971 -9.93144035339 -0.656867384911 --9.58502674103 -8.98870182037 -7.99304819107 --8.83069992065 -5.96356868744 -1.66942346096 --2.7460770607 0.73985594511 -6.91724491119 --1.84986495972 -6.22972297668 -2.39676451683 --6.87891483307 -7.68193769455 2.25147986412 --6.99399709702 1.46899199486 1.87364292145 -4.40712499619 -8.31147575378 2.85104036331 --6.94690704346 5.83526849747 -5.32881832123 --6.75007677078 -1.65967404842 -5.2979092598 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/dev/null @@ -1,44 +0,0 @@ -import itertools -import string -import os - -import numpy as np - -from msibi import MSIBI, State, Pair, mie - -os.system('rm rdfs/pair_C3*_state*-step*.txt f_fits.log') -os.system('rm state_*/*.txt state*/run.py state*/*query.dcd') - - -# Set up global parameters. -rdf_cutoff = 5.0 -opt = MSIBI(rdf_cutoff=rdf_cutoff, n_rdf_points=201, pot_cutoff=3.0, - smooth_rdfs=True) - -# Specify states. -stateA = State(kT=0.5, state_dir='./state_A', top_file='start.hoomdxml', - name='stateA', backup_trajectory=True) -stateB = State(kT=1.5, state_dir='./state_B', top_file='start.hoomdxml', - name='stateB', backup_trajectory=True) -stateC = State(kT=2.0, state_dir='./state_C', top_file='start.hoomdxml', - name='stateC', backup_trajectory=True) -states = [stateA, stateB, stateC] - -# Specify pairs. -indices = list(itertools.combinations(range(1024), 2)) # all-all for 1024 atoms - -initial_guess = mie(opt.pot_r, 1.0, 1.0) # 1-D array of potential values. -alphabet = ['A', 'B', 'C'] -rdf_targets = [np.loadtxt('rdfs/C3-C3-state_{0}.txt'.format(i)) - for i in alphabet] - -pair0 = Pair('C3', 'C3', initial_guess) -alphas = [1.0, 1.0, 1.0] - -# Add targets to pair. -for state, target, alpha in zip(states, rdf_targets, alphas): - pair0.add_state(state, target, alpha, indices) -pairs = [pair0] # optimize() expects a list of pairs - -# Do magic. -opt.optimize(states, pairs, n_iterations=5, engine='hoomd') diff --git a/msibi/tutorials/propane/plot.py b/msibi/tutorials/propane/plot.py deleted file mode 100644 index 5b5fd424..00000000 --- a/msibi/tutorials/propane/plot.py +++ /dev/null @@ -1,7 +0,0 @@ -from msibi_utils.plot_fit import plot_all_fits -from msibi_utils.plot_rdfs import plot_all_rdfs -from msibi_utils.animate_rdf import animate_all_pairs_states - -plot_all_fits('opt.out', ylims=(0.5, 1)) -plot_all_rdfs('opt.out', 'rdfs', step=4) -animate_all_pairs_states('opt.out', 'rdfs', step=4, n_skip=0) diff --git a/msibi/tutorials/propane/propane.ipynb b/msibi/tutorials/propane/propane.ipynb deleted file mode 100644 index 3e537a38..00000000 --- a/msibi/tutorials/propane/propane.ipynb +++ /dev/null @@ -1,234 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Propane Tutorial\n", - "\n", - "Created by Davy Yue 2017-06-14\n", - "\n", - "\n", - "### Imports" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": true - }, - "outputs": [], - "source": [ - "import itertools\n", - "import string\n", - "import os\n", - "\n", - "import numpy as np\n", - "\n", - "from msibi import MSIBI, State, Pair, mie" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Remove files generated during CG simulation" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "os.system('rm rdfs/pair_C3*_state*-step*.txt f_fits.log')\n", - "os.system('rm state_*/*.txt state*/run.py state*/*query.dcd')" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Set up global parameters\n", - "Cutoff radius set to 5.0 units. Parameters including number of data points and potential cutoff are passed to `MSIBI`." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": true - }, - "outputs": [], - "source": [ - "rdf_cutoff = 5.0\n", - "opt = MSIBI(rdf_cutoff=rdf_cutoff, n_rdf_points=201, pot_cutoff=3.0,\n", - " smooth_rdfs=True)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Specify states\n", - "States each are initialized with different temperatures, directories, and start.hoomdxml files. \n", - "\n", - "A list `states` contains all the individual states: `stateA`, `stateB`, `stateC`." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": true - }, - "outputs": [], - "source": [ - "stateA = State(kT=0.5, state_dir='./state_A', top_file='start.hoomdxml',\n", - " name='stateA', backup_trajectory=True)\n", - "stateB = State(kT=1.5, state_dir='./state_B', top_file='start.hoomdxml',\n", - " name='stateB', backup_trajectory=True)\n", - "stateC = State(kT=2.0, state_dir='./state_C', top_file='start.hoomdxml',\n", - " name='stateC', backup_trajectory=True)\n", - "states = [stateA, stateB, stateC]" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Specify pairs\n", - "\n", - "Creates a list of all the possible indices for the 1024 atoms. \n", - "\n", - "Passes the type of interaction to be optimized, a `C3` to itself, to `Pair`. Sets the alpha values to `1.0`" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "indices = list(itertools.combinations(range(1024), 2)) # all-all for 1024 atoms\n", - "\n", - "initial_guess = mie(opt.pot_r, 1.0, 1.0) # 1-D array of potential values.\n", - "alphabet = ['A', 'B', 'C']\n", - "rdf_targets = [np.loadtxt('rdfs/C3-C3-state_{0}.txt'.format(i))\n", - " for i in alphabet]\n", - "\n", - "pair0 = Pair('C3', 'C3', initial_guess)\n", - "alphas = [1.0, 1.0, 1.0]" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Add targets to pair\n", - "\n", - "Loops through each `state`, `target`, and `alpha` in `zip`. Adds the appropriate states, and converts `pair0` into a list for the `optimize()` function." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": true - }, - "outputs": [], - "source": [ - "for state, target, alpha in zip(states, rdf_targets, alphas):\n", - " pair0.add_state(state, target, alpha, indices)\n", - "pairs = [pair0]" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Do magic\n", - "\n", - "Sprinkle fairy dust over the code.\n", - "\n", - "\n", - "Calls the `optimize` function with the parameters given. \n", - "Performs five iterations, with each successive iteration usually producing finer, better output. \n", - "Uses the `hoomd` engine to run the simulations." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "opt.optimize(states, pairs, n_iterations=5, engine='hoomd')" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": true - }, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.5.3" - }, - "widgets": { - "state": { - "0167551767ac4299a760fb1f479ad1b1": { - "views": [ - { - "cell_index": 2 - } - ] - }, - "0c7a72e241b341ab8ca29ce3292b3ea3": { - "views": [ - { - "cell_index": 2 - } - ] - }, - "1fca05dfeb3d4987893759f4cc0520ea": { - "views": [ - { - "cell_index": 3 - } - ] - }, - "56215d591c034eff8b0899b7e18d5cba": { - "views": [ - { - "cell_index": 3 - } - ] - } - }, - "version": "1.2.0" - } - }, - "nbformat": 4, - "nbformat_minor": 1 -} diff --git a/msibi/tutorials/propane/rdfs/C3-C3-state_A.txt 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-3.8 0.998534 -3.825 1.00424 -3.85 1.0089 -3.875 0.999082 -3.9 1.02278 -3.925 1.00346 -3.95 0.996261 -3.975 0.999478 -4 0.999141 -4.025 1.00629 -4.05 1.0187 -4.075 0.995549 -4.1 1.00899 -4.125 0.99382 -4.15 1.00209 -4.175 1.00246 -4.2 1.00387 -4.225 1.00619 -4.25 1.00914 -4.275 0.998725 -4.3 1.00621 -4.325 1.00305 -4.35 0.989747 -4.375 0.983472 -4.4 1.00607 -4.425 1.00132 -4.45 0.992959 -4.475 1.01233 -4.5 1.01778 -4.525 0.998039 -4.55 0.993919 -4.575 1.01567 -4.6 0.982628 -4.625 0.989017 -4.65 1.00528 -4.675 0.992508 -4.7 0.995893 -4.725 0.995767 -4.75 0.999742 -4.775 0.993372 -4.8 0.992983 -4.825 1.00489 -4.85 0.997149 -4.875 1.00122 -4.9 0.996219 -4.925 0.995193 -4.95 1.00247 -4.975 1.00844 -5 1.0125 diff --git a/msibi/tutorials/propane/state_A/hoomd_run_template.py b/msibi/tutorials/propane/state_A/hoomd_run_template.py deleted file mode 100755 index bf4358c0..00000000 --- a/msibi/tutorials/propane/state_A/hoomd_run_template.py +++ /dev/null @@ -1,7 +0,0 @@ -all = hoomd.group.all() -nvt_int = hoomd.md.integrate.langevin(group=all, kT=T_final, seed=1) -hoomd.md.integrate.mode_standard(dt=0.001) - -hoomd.run(1e2) -output_dcd = hoomd.dump.dcd(filename='query.dcd', period=100, overwrite=True) -hoomd.run(1e4) diff --git a/msibi/tutorials/propane/state_A/start.hoomdxml b/msibi/tutorials/propane/state_A/start.hoomdxml deleted file mode 100755 index 04727a84..00000000 --- a/msibi/tutorials/propane/state_A/start.hoomdxml +++ /dev/null @@ -1,4116 +0,0 @@ - - - - - --6.01612 -3.0955 -4.99577 -0.220974 5.24077 5.03659 --5.70426 3.15938 2.71932 -5.76901 -6.30648 3.65493 --3.66534 5.84858 -1.21114 -2.71256 -3.30432 4.31491 --5.06002 3.36388 -2.91929 --1.31727 0.433331 0.456665 --1.45514 2.70539 -1.61655 --5.49077 2.1344 2.22842 -2.20271 0.867396 4.30593 --2.15852 -6.30026 1.52611 -0.973216 3.27374 -4.11579 --1.58572 4.93515 -1.65297 --1.34241 -4.11456 4.36808 --3.07913 0.48815 3.75148 -2.13865 -2.77927 0.683071 -2.26642 5.45902 -0.130551 --0.994597 -2.89972 4.43253 --0.99154 -3.50506 -3.07266 --6.28643 6.31503 0.9468 -4.65868 4.89313 -6.33431 --3.29319 -3.89999 -3.86059 --5.71125 1.45214 -4.55811 -2.04264 -0.025519 -3.86554 --3.96794 4.32649 -2.65945 --0.993918 -4.7269 -6.11152 --1.03233 1.47937 4.48647 -1.76569 1.29366 -4.85505 --4.61486 -1.67588 1.79159 --1.80087 -3.88535 -0.992383 --4.7964 -4.04722 0.685786 -5.66279 4.3154 5.99225 -0.962799 3.86015 1.69311 -0.414324 -1.83811 -2.57762 --4.43975 2.06389 -1.11518 --3.38766 -3.01055 2.71661 -3.60683 0.50622 1.36112 --2.02362 -2.85795 -2.15046 -2.27631 6.03188 4.7797 -3.34931 0.948497 3.78295 --0.737757 6.10005 4.93934 -3.68833 4.103 3.09821 --4.96122 5.41138 -3.01114 -0.164526 5.93348 0.0462726 -2.44686 -6.09788 -2.74129 --1.76268 4.09923 1.76897 --3.4593 -2.23883 1.65692 --1.79358 -1.17876 -3.04282 -1.90542 2.99555 -6.16072 -3.74107 3.8709 -0.160424 -4.32706 3.90173 -5.14763 -2.95917 -0.881434 -2.83139 -1.33071 2.32683 -3.38335 --4.73733 -0.353173 -6.45436 -5.08525 -6.11892 -1.78523 --0.78474 -2.96762 0.773421 -4.86522 -3.5281 0.178994 -2.19895 3.34443 -3.17661 -0.653561 3.96852 5.0262 --3.5435 -4.52532 2.45952 -6.34745 -5.16347 -1.79884 --3.06034 4.62658 5.17225 -5.96897 3.60947 2.85503 -3.13371 -1.62433 -5.04333 -5.31659 1.65998 3.54204 --5.06761 5.94926 4.77502 -3.33549 -0.42812 -0.79081 -0.834086 -6.41363 -4.90031 -4.47299 -0.73911 -1.4426 -6.11899 -2.68688 3.21074 -3.99629 -3.54714 3.75087 --1.67415 5.46194 -3.64536 -1.57286 4.78852 4.61479 -6.41417 0.449628 3.85584 --4.82324 5.25808 3.00396 --2.67648 5.56773 6.26099 -1.47376 -4.16714 -6.42487 -6.01382 4.12661 -5.5272 -5.33592 -2.57472 -2.22984 -2.14754 -1.44735 -3.95026 -0.683049 -4.26636 -5.20018 -6.38473 6.01646 -6.4326 --0.0598788 1.20869 1.20787 -1.98768 -6.09948 2.75338 --1.09323 -4.81498 3.02891 --5.10055 0.909714 1.23022 -3.17638 -5.10978 -3.25619 --4.49809 -2.66642 -5.21763 --4.60771 -2.87659 4.57599 -4.35702 0.491878 0.0636225 -5.53763 1.23565 0.219419 -3.92617 2.00748 -4.17214 -2.37495 -0.172804 -5.10957 --3.46111 5.94698 2.68867 --3.6763 -4.10527 4.80813 -4.22115 -0.614719 5.3439 -6.3962 -1.8728 -0.945171 -1.3639 -1.39025 5.04173 --2.15539 -0.811089 0.361711 -2.36265 -4.23452 -1.31383 -2.18457 6.20704 -5.3216 --1.22158 5.26214 2.30229 --4.62608 6.03754 -3.94002 --0.0446613 -5.99237 -3.0907 --3.21694 -6.29481 -2.40482 -5.78042 -1.16297 0.370149 -1.68515 -5.81025 0.894172 -1.0296 0.583502 3.82442 --6.09873 3.49592 5.67275 --5.2235 -5.36986 1.20153 -1.08034 -1.25098 -3.45048 -1.64914 -4.91509 3.19351 -0.714045 3.15969 6.18164 -0.851042 6.49123 3.14753 --3.42291 5.07279 -0.141787 --3.23547 3.41628 4.04415 --2.49942 -1.70473 2.93386 -2.28232 -2.14412 5.55102 -5.95361 -4.56865 2.95015 --4.67492 -5.30718 -0.0495295 -4.01306 4.64414 1.84082 --4.25995 -5.08134 5.54882 --0.670696 2.72867 -2.93336 --1.32976 -4.66448 -3.24926 -0.147416 -0.664268 4.38209 -1.19393 1.33532 1.08151 --5.98452 3.77302 3.89649 --2.21329 -1.11952 4.99689 --3.97382 -2.16618 -3.67262 -2.3762 3.94508 2.01102 --4.04959 2.9141 0.602355 --0.507425 -5.93492 3.79394 -0.0557174 5.04243 2.22613 --1.25688 -6.11554 -5.18292 -6.14893 -2.38601 -5.87403 --3.68305 -5.33132 -4.69401 --6.47976 3.75168 -2.21312 --1.5146 -4.04591 1.12987 --4.78106 1.17203 2.47296 --3.65057 5.59218 -6.03266 --0.431343 -3.34928 3.15229 --5.99854 -4.49722 5.01084 -3.9392 5.33137 3.15389 --2.57125 6.27066 0.0422787 -4.31022 -6.41007 3.58716 -3.95178 -2.85897 2.10099 -1.96106 -2.4062 -5.20706 -0.602548 4.94387 1.19117 --1.8836 6.48559 -6.23748 -3.28041 -0.479787 -4.24551 --1.48669 -5.25676 1.89311 --3.44217 -6.31968 -5.61047 -2.59759 0.509724 -2.51816 --3.87243 2.51411 4.92474 --1.11053 -3.70705 6.15658 -3.04325 -0.668947 1.45788 --6.18735 -4.97057 2.25191 --0.982362 -5.66987 -2.19071 --0.508532 -2.0414 3.17056 --0.395179 1.53008 -1.75646 --4.40267 0.276855 5.54112 --1.11511 2.37179 6.22271 --5.63902 5.88634 -5.31377 --1.04852 0.464527 -2.50012 --5.54853 -1.37066 6.30796 -3.49581 -5.37505 3.04462 --2.5265 -1.92497 -0.638543 --0.921121 -0.75 0.924951 -3.37411 2.91792 -3.22505 -4.58918 6.31726 -3.01478 -6.46094 -3.82521 -2.67033 -1.02893 2.69201 -5.27729 --2.33059 -4.90584 3.04071 --6.0288 -4.37562 -0.356661 --2.94071 2.31182 -1.66161 -1.93188 -1.23263 0.654091 -3.99707 1.20131 -5.66115 --0.581759 5.22542 0.840171 --5.68498 -6.33649 -2.41538 -4.13335 -2.3642 -5.10512 --3.01972 3.0869 -6.02433 --0.200788 0.887171 3.68048 -5.47352 -0.462574 3.59406 --2.74062 4.52238 0.993979 -4.85292 4.43288 2.65801 -5.41131 -2.6634 1.86438 --2.95932 -6.14978 3.82345 -5.92695 2.356 0.798225 -1.29127 2.84229 2.33023 -4.93115 1.00379 5.92376 -2.02553 3.46097 4.41364 --6.19898 -3.35229 2.42118 -4.38852 -0.650588 0.792572 --2.16821 5.14937 -0.475286 -0.989795 2.65071 -0.0939543 --1.60615 1.74319 -2.75737 --5.20605 2.15423 3.50167 --1.881 3.90096 4.07254 --1.23057 -2.0876 5.48858 --0.515798 -2.50359 -4.85999 -5.52911 5.70253 -2.20443 --5.00214 3.82387 -4.48147 -4.3928 -5.05424 -0.921729 -5.50317 1.97833 -0.991695 -3.15077 2.89305 0.857805 -1.75289 4.56458 -2.47087 --5.85984 -5.13413 -2.76503 --3.41753 -0.898193 -6.18639 -6.49788 -2.87288 4.74793 -2.22493 5.77957 -2.91425 -0.257357 -4.07854 0.17984 --5.43079 0.0929639 3.24578 --0.642237 3.0078 4.09485 -5.61561 0.601912 2.80179 -4.62261 3.03741 -1.20817 -4.4783 -1.20465 -0.282902 -2.08578 2.40797 -2.23422 -6.18842 -4.67787 6.23062 --0.363027 6.26686 -5.74561 -0.101871 -5.3985 -5.75026 -4.6891 2.14967 -2.54446 -3.75885 -1.28326 -6.36573 -2.26752 1.25945 0.938583 --1.73759 -1.09344 6.42287 --4.8024 -4.43215 4.33963 -4.28201 -0.372165 -3.22787 --4.23563 1.75763 1.4672 --0.92952 2.85896 0.51692 -4.26518 -2.65658 -3.6889 --2.38332 -5.32796 -5.66163 -2.89669 -6.12605 1.99424 --4.37874 4.378 4.25882 --1.35228 6.28722 -2.71685 -5.80473 -0.621039 4.75492 -0.0643505 -5.98912 -4.29771 --6.18327 1.45014 0.254725 -4.06514 -1.24542 3.24459 --2.40078 1.31844 0.273312 -1.21406 4.8587 5.98463 -1.89029 6.48993 -4.14039 --2.18269 -3.70847 -3.38856 -4.09664 5.62619 -3.93415 --6.19879 -6.10931 5.71369 -0.13834 1.82506 -3.2032 --4.64683 1.37236 4.49212 --4.39942 4.80835 -5.20288 --5.86287 -3.9128 1.16045 -5.70314 4.47185 -3.01742 --2.47901 3.20804 -4.84603 -6.4794 -0.793043 -5.52481 -0.449064 -1.95168 4.06236 -2.62997 -4.21974 0.546325 -5.00418 0.727203 -0.986634 -0.723978 2.74618 4.59941 -3.08588 -3.0221 -5.58164 --5.54919 -1.54347 -5.36647 -1.43035 0.484136 -1.50061 --0.0771183 -0.286622 0.140749 -2.27925 2.05066 -0.0140352 -6.02389 -3.90782 4.17866 --1.18415 5.82008 3.65669 --0.782665 -0.840195 -2.49142 -6.20607 -3.54607 -0.0758306 --0.748059 -0.868995 5.64016 -4.18663 0.313116 -2.12511 -6.29033 -6.11588 1.96951 --0.247012 3.38065 -6.01134 -5.89288 -5.09684 -3.06834 --2.78508 3.77478 -0.183686 --1.48238 -5.37383 0.627504 -4.49032 6.47882 -4.70425 -6.3202 1.89979 5.87404 --5.94845 -0.595753 -4.27427 --6.1769 -0.0303637 -1.75028 -0.630255 -0.645549 5.75079 --4.77383 -5.3377 -2.28882 -0.0766993 -4.96167 -0.946354 -2.5468 -0.21204 0.345585 --1.0537 -3.91334 -0.0435371 --0.33378 -4.49852 -2.24403 --2.67709 2.69619 2.86473 --6.11697 -2.68182 -2.32437 -1.33709 -5.54117 -3.65794 --5.23903 -5.36994 -5.27306 --2.14006 -0.424073 1.5224 -5.89354 -3.67157 1.28424 -3.65948 -3.98615 -3.61722 -4.78149 5.79617 0.123173 --2.31501 0.746976 1.53051 -3.44483 -5.04752 5.98302 --3.34607 1.85688 -3.19367 --5.01869 -2.65351 2.60515 -5.27302 -5.67922 -4.14272 -5.00409 -6.49286 4.80775 --1.87563 -5.17001 5.86727 --0.0419609 2.63131 -4.52641 --0.571635 -0.98961 -3.64769 --5.68395 2.27521 0.921195 --0.97392 6.45462 1.03486 -1.46925 5.89484 0.521641 --4.06445 2.75406 6.26443 --1.31765 2.44492 -4.28774 -1.23597 -6.4441 5.54868 --5.23553 -6.23956 -6.42278 -3.90143 5.74298 5.69578 -1.73878 -2.13465 2.86692 -5.96976 4.29097 1.73964 -4.56212 -3.18296 -6.02652 --2.14401 -2.98997 6.41267 -2.2081 -3.09209 -6.49093 --3.59398 -0.9932 1.1927 --3.26685 -2.27913 -1.38319 -0.371066 4.41134 -2.29019 --1.51894 4.18581 0.647323 --0.510016 3.78545 1.52904 -3.33961 4.17104 -2.62025 -0.905179 -4.00468 3.54221 --3.36014 6.35113 5.27058 -6.28494 0.863206 -0.839809 --1.11986 -3.67644 -4.37626 --6.0261 4.96945 0.791567 --3.08022 -0.97913 -3.74403 --3.29328 0.350038 -6.37167 -0.784406 -2.83528 -5.45966 -1.16583 -1.95388 -0.137189 --2.27367 2.65908 -3.46441 --1.6444 2.02256 -0.160851 --5.91703 -1.03731 3.9581 -1.83048 -0.327255 6.18797 -3.42176 5.22999 -0.474494 -0.729611 1.2327 2.54564 -1.00378 5.80846 -0.863861 --0.0820037 -2.88218 5.97716 --4.96924 -6.39004 3.60532 --3.94026 3.38362 -1.49208 --4.44058 -4.05023 -0.906831 -4.48375 4.08006 5.36334 -5.91771 -6.31405 -5.19694 --3.89595 -3.4647 1.66024 -0.122764 -4.29163 -3.58928 --2.38982 1.31043 -3.81634 --2.39306 -2.10964 -5.32561 --2.65888 1.47078 -6.31385 --5.95456 2.67361 4.60555 -3.43876 -4.82379 4.22813 --6.06623 0.975162 -2.56118 --3.5155 1.68763 0.328084 -0.685078 6.25254 1.49697 -2.31021 4.22246 -6.18898 --5.66526 -5.48438 -1.14174 -6.30757 -0.383786 2.74042 --6.22615 2.79348 -0.227014 -1.10558 -0.665535 -0.524878 -2.79222 5.04953 -1.8203 -3.53113 4.50231 -6.3401 --1.95388 -4.39325 -4.91523 --5.58595 -2.86501 -6.07968 -1.9297 -1.95791 -2.6466 --0.810616 -0.372193 3.54135 --5.97436 -0.029845 6.03747 --2.27964 -4.50935 0.13603 --2.15282 -3.19297 0.218621 -5.3964 1.92685 5.05388 --5.70944 2.61904 -3.49568 -5.19378 -2.85576 5.6476 -4.52775 4.27443 4.04449 -5.05584 -2.87796 4.44483 -5.00005 -5.02788 -1.99456 -4.105 5.2331 -5.19654 -3.88729 6.28938 2.16324 --2.93974 3.42999 -2.48051 --3.84985 3.20896 -3.69175 --6.14793 -4.06128 -5.79506 --3.08759 4.93678 -1.68636 -4.86531 -6.40262 1.31993 --0.0443516 -4.68613 4.04759 --4.13591 4.71622 -1.40105 -2.63241 1.96753 6.44536 -2.34045 -1.83514 4.01054 --2.83902 -4.5759 -2.67989 --2.01266 4.41375 -4.75339 -6.46974 -1.75407 2.52765 -4.08173 0.172924 6.23606 -6.0175 2.68652 3.70365 --1.84872 0.519483 -0.62777 --4.38215 -2.98091 6.44316 -5.30343 -1.78106 -5.1542 -1.09648 1.59142 -2.24016 -1.32263 1.33181 4.93106 -3.83287 -1.4132 1.98919 --5.94388 4.16103 -3.33891 -2.94206 -0.560597 5.97685 -0.837112 -2.76399 -1.45153 -6.25093 1.05674 -3.67597 --5.53271 4.02831 -5.48654 --3.55645 -5.86943 -0.683272 -1.62756 5.35844 2.00358 --3.06382 1.23934 -5.18582 -5.65517 -5.6154 -0.671965 --6.27772 -0.681853 -0.368902 --3.206 1.26275 2.67708 --5.49594 2.04747 -2.29335 --3.56012 1.82874 3.76206 -0.13551 -1.59471 -0.718695 --3.83919 5.74358 4.03774 -2.99 6.35931 -1.51294 --4.16838 4.62688 -3.83191 -1.82736 -3.67237 -5.02052 --1.70494 2.38136 3.62764 --6.29467 1.24858 2.93116 --2.52165 -0.0566989 -3.21384 --0.458799 -2.93868 1.8886 --1.5939 3.28927 2.84018 --6.38986 -3.48505 5.87048 --3.08404 1.32971 -0.921668 --5.66498 0.87604 -5.98454 -4.56148 -0.771481 -4.91997 -3.50147 0.613312 -3.4618 -5.31565 4.4705 -4.39917 -1.82254 -3.32539 3.28481 -5.28681 -3.60577 2.92651 --1.64507 2.8347 4.90997 -5.46169 5.8286 -3.91396 --5.25199 0.424156 -3.65437 -2.79031 -4.50632 -5.91629 -1.87334 -4.40195 -3.84251 -2.64835 4.90456 5.54691 -5.51775 -0.306974 -2.0554 --1.52252 3.32564 -0.418359 --0.929475 4.25958 2.87429 --5.12829 -0.561194 0.764996 --1.20943 -5.15185 -0.980838 -1.35336 -4.91782 -0.184305 --1.96039 -6.38454 2.90331 --4.13457 3.18479 -5.538 --0.619882 3.63555 -1.76899 -3.6085 2.89275 -2.08488 -3.75607 -4.58719 0.376594 --1.73169 1.52523 5.58677 -3.09657 -5.29724 -0.801387 --2.88842 2.3308 5.70599 --0.181236 5.33554 3.34343 -0.207244 2.52861 1.37333 -5.58541 1.13772 -2.09623 -3.27954 1.4559 2.20809 -5.75083 -4.30629 -1.07106 --2.76898 1.97728 1.57429 --4.87473 -3.36214 -4.13904 --3.83442 0.00512382 -3.2724 -4.29122 1.65378 4.49666 --5.20525 -6.29792 2.29949 --2.96434 2.68842 -0.462881 -4.74822 4.54749 -0.578403 -0.541597 -3.3449 -4.22502 --2.65712 -4.04518 3.90329 --2.35002 4.88443 -2.77225 -2.00077 3.68207 5.65888 --5.65525 -2.71336 -0.995193 -2.57893 3.71785 -1.39583 --5.02426 3.82409 6.32852 --5.48183 -4.25515 -1.55952 -5.21174 -1.82756 -3.73118 -5.7674 5.72829 1.39785 -1.17757 -2.9096 5.9254 -1.78487 4.41821 0.760976 --3.86371 1.20868 -2.20084 --2.4151 -5.29933 -3.97943 -4.55236 -1.56706 -2.55462 --4.53372 -1.8377 0.512544 --3.79966 -4.13527 6.36155 -2.29235 2.2825 2.07366 -5.20958 5.4265 3.87579 --3.86889 -5.80843 2.91849 --2.11833 4.8741 3.15773 --0.193723 -0.0837779 -4.70058 -2.0805 -4.81027 -2.51559 -5.94321 3.66155 0.661105 --1.37172 1.60012 1.07307 --0.0565926 -0.016279 2.73462 -4.2926 5.76053 -1.72654 -1.56425 -4.98211 -5.04423 --0.198969 -3.6659 -5.60759 -4.17583 0.844743 -4.52132 --6.29273 -5.7641 3.12213 --0.168147 -5.69636 1.6218 -5.92884 -0.847615 -4.28672 -1.33192 0.279753 2.4113 -0.0764802 -1.48417 -6.16458 -3.92192 5.40488 0.75196 --4.68489 1.28509 -3.05431 -4.57305 3.33404 0.521583 -4.14255 2.46121 1.64126 --3.23794 -0.955299 -2.17914 --1.34411 -0.390684 -5.50234 -1.83831 -2.63608 -3.66505 --5.37698 5.11135 -4.08593 -1.67047 2.8031 1.07689 --2.83306 0.204765 0.452163 -0.988458 5.61776 -2.25299 -2.31592 -0.0799472 3.06125 --6.2189 4.84963 -1.52619 -5.08468 0.684654 4.46787 -1.83823 6.15248 -1.52242 --4.73307 -0.233818 2.06585 -5.75435 3.3745 -0.678354 --5.39668 0.241149 4.50069 -2.30048 2.51323 -4.29583 --3.74924 -1.14252 -0.83256 --5.865 0.243157 1.84559 --3.02368 -0.0667283 2.61571 -3.05221 4.4871 0.95462 --1.65464 -3.3705 -5.4316 --0.307965 4.43282 6.0826 -3.31881 0.684052 -1.31184 --0.609214 1.80847 2.77918 -4.99806 2.30633 6.48589 -3.50194 3.25443 2.17508 --6.40164 -5.76976 -6.0807 --3.58276 -3.28352 0.4812 -0.124116 -2.55341 -3.52592 --1.81536 0.0539574 2.65819 -1.72474 2.67263 -1.13325 --1.26118 -5.9858 -3.84264 -2.75985 -3.09599 -0.513938 --5.21953 -3.95736 -2.8383 -2.87856 3.17799 -5.39553 -3.96284 4.2246 -1.46381 --3.9039 3.38907 1.86966 -5.12743 0.270085 -5.76795 -2.9024 4.9345 3.88296 -3.1776 3.24608 6.34374 -6.16603 4.73448 -0.374182 -1.59664 -0.43966 -2.57535 --5.56613 -2.36579 1.58909 -0.847239 -5.51743 4.31397 -3.12523 -2.88331 -4.10042 --4.19128 -3.56301 3.5275 --2.85637 3.56276 5.63068 -2.0919 -2.77161 -1.86747 -6.23997 2.63705 -1.88331 --0.579755 3.34004 5.37005 --3.66274 0.0925181 -5.0325 -0.123427 -0.207091 -3.14292 -4.78756 0.984279 -3.13366 --5.39584 3.09054 -1.55592 -1.00907 4.47677 -3.42364 -4.72973 -4.83332 3.88423 --4.77423 -2.18385 -2.6519 -5.81378 3.02096 5.35971 --0.402323 -4.42284 1.90683 --4.88318 -4.07875 2.22673 --4.08812 -6.00015 4.42568 --4.0485 -4.28531 -2.39379 --0.435579 4.90317 -5.27129 -2.90763 -2.55218 2.97035 --3.17629 -3.30197 -0.636348 --1.57321 -5.38937 4.47843 --5.49999 0.385553 -0.327191 -0.623585 2.0984 3.52214 --1.11003 4.50225 -0.533207 --2.93126 -2.01274 0.496216 -5.07888 -4.75834 0.383679 -2.9398 1.65023 4.95858 -4.28645 0.257398 3.55804 -1.23418 5.45235 -5.55589 -5.65684 0.164054 1.32042 -4.82154 -3.64908 -1.30982 -4.36043 -5.13842 5.06395 --4.96344 -6.42741 -0.922661 -5.36367 1.46653 -5.28276 -0.610216 -3.16685 1.04131 -1.14891 -4.07177 -1.49007 -4.24097 -4.22144 2.82921 -0.316906 0.708596 -2.26612 --4.12372 1.54178 5.79893 --1.58704 0.506382 -6.31196 -3.32538 -6.3912 -3.64242 -3.08901 -6.47219 3.52758 --6.31035 3.32986 1.65586 -3.09115 2.56 -0.770601 --0.421879 1.51219 -0.152739 --2.18125 -5.68456 -0.31418 -5.28031 -2.35838 -0.767878 --4.4116 -1.50365 -5.75881 --2.89691 -3.07537 -4.63214 --5.37713 4.06492 -0.817858 --4.2553 -2.62515 -0.35524 -6.09347 5.08804 2.7742 --3.39692 4.14052 -4.83907 -1.28207 3.26007 3.43041 -1.67133 -5.22142 -1.34354 --4.92844 -5.03622 2.89598 --3.51539 -4.03287 -5.27692 -4.70251 1.58174 0.958076 --2.92966 -2.04559 -2.5056 -0.198825 1.39473 4.71766 -4.1171 -5.11576 -4.20646 -1.1482 -0.246041 -4.67529 --6.24278 4.77367 6.45525 -5.5109 -1.2027 -1.1233 --4.55802 6.34741 -5.27496 --3.27851 2.28282 -4.55527 --4.71995 -3.00888 -1.74838 --6.35659 -5.68358 -4.12059 -3.39384 -0.123048 2.75636 -2.77679 4.73686 -5.18491 --1.81692 -1.61039 -1.79997 -0.882813 -4.08637 5.028 -2.4205 0.479517 1.92145 -2.19829 -5.73367 -6.19553 --3.06436 -5.84808 0.62609 -2.57399 -3.70908 -2.87267 -0.263746 4.18751 3.71416 -3.1162 -0.397403 4.05207 -6.1465 -1.32469 -2.29727 --1.32577 3.75623 -3.81956 -5.4938 -1.18357 1.61574 --3.11776 5.88596 1.17727 --2.80509 -0.497357 -0.8465 --4.23178 3.83098 5.38925 --4.15584 4.34357 0.889076 --5.62453 3.67536 0.564403 --0.551294 -1.8669 -1.57666 -1.30597 0.832706 -3.31758 --4.14717 5.22821 5.46235 -5.24636 -3.15321 -4.78003 --5.56247 -4.91186 6.28716 -6.23691 2.19311 -4.31682 --6.0396 -1.61379 -3.18402 --6.3637 0.178015 0.577049 --2.28762 -4.22356 -6.16491 --3.66673 -6.4189 -4.08052 --4.40556 3.92144 3.10731 -5.26265 4.71139 0.719174 -0.0476459 3.77767 -0.768521 -5.20805 -4.1207 5.08002 -4.40264 2.83755 3.09741 -1.92753 0.389183 -0.440487 -2.3567 1.57257 -3.32032 -2.18784 5.59657 6.49967 -5.14409 -3.87813 -2.6076 --3.01288 0.421692 -4.15644 -2.60228 -1.51615 -6.04493 --1.61769 -3.71756 2.41933 -5.84509 3.26754 -3.37773 --0.149578 -2.75449 -0.349346 --4.61159 2.56298 -4.16494 -2.21162 -5.26723 5.33308 -4.84594 6.15083 -6.15468 --1.59665 3.62329 -2.45859 -0.232609 -1.85806 5.3995 --5.90988 -1.87011 0.307409 --6.11628 -1.27213 5.22082 -1.95967 5.88314 3.55777 --0.831103 4.60156 -2.80662 --4.3396 -0.854997 -4.55264 -5.66964 4.01872 4.05454 --0.934284 2.075 -5.7044 -0.00894878 -6.00181 5.05173 -0.614489 -0.634351 -5.71502 --1.46649 2.68241 1.59282 -6.33126 0.325316 -5.04136 --1.48739 -0.784262 -0.680483 -4.45524 -5.87579 0.0639949 --4.4869 -1.27501 -1.64427 -1.66296 4.06984 -4.81176 --6.08276 -6.09938 -0.0657241 --0.568678 5.95297 -4.30206 --0.00508163 3.55949 -3.42569 --0.472887 0.257391 -5.93187 -3.41845 5.65843 -2.79255 -4.86472 -2.08282 -6.33543 -0.0998649 1.64023 -6.05761 --4.78341 1.45958 0.00352717 -1.52246 1.60895 -6.29877 --5.41295 0.839319 -1.47309 -2.84935 -5.66142 0.474771 --2.42943 -0.133788 -5.55579 --1.90201 5.4986 -5.32534 --0.996851 -1.44225 4.41879 -2.98917 -4.28478 -4.72793 -1.48633 -3.40549 -0.185428 -3.37336 2.11221 3.28218 -0.803336 0.715452 -5.52788 -2.23975 0.882902 5.73005 -5.34048 -0.070311 -0.0795594 -4.43111 -3.77016 1.33475 --2.27975 5.4912 4.56873 --1.02395 3.63993 -5.24626 --3.52901 0.216832 -1.86371 --5.04744 -0.994002 5.18697 --3.92569 -1.14494 2.93878 -2.65068 -1.25674 2.78761 --2.80657 -5.20402 4.92065 -4.78653 -4.33883 6.20805 --2.07255 2.07243 -5.41457 -1.70673 -4.2215 1.19518 -6.46324 6.2076 -1.46582 --1.35091 5.5126 5.87622 --4.89654 -5.72726 -3.9068 -6.07219 2.06179 -2.87436 -5.47936 -4.90937 1.63441 -2.10632 -5.68119 4.11712 -2.10157 2.14387 3.90912 --2.80584 -4.53527 1.33626 --5.31177 4.42644 5.28214 -2.21826 -5.10624 1.9898 -5.30491 4.40777 -1.73954 -3.25285 3.38114 -4.31635 --2.5991 2.92461 0.930505 -4.14033 -2.55383 -0.49651 --4.67333 3.06645 4.07258 -4.55072 -2.15746 0.948056 -0.341566 0.526371 -0.473006 -3.89098 5.39681 4.64983 --2.70229 3.99777 -3.61565 --1.92798 -6.43125 5.19465 --5.25556 5.50628 -1.75656 -6.07265 0.988928 -6.41513 --4.48529 6.40059 -2.54734 -2.6195 3.14406 3.2551 --4.78694 -1.05545 -3.42997 --0.61739 -4.63368 5.42505 -3.49704 -6.10229 4.81296 --1.87592 -1.70023 3.83469 --3.43656 1.05079 4.85394 --5.78925 -3.37485 3.66378 --2.08039 -1.64435 1.54082 --6.09594 -4.74908 3.92496 -4.43802 2.83131 5.65424 -1.08133 4.87743 3.15212 --4.99443 -0.13945 -2.55601 -5.87457 -1.26251 6.1147 -0.798267 0.600358 6.09537 --3.0105 -4.34369 -1.29356 -3.09447 -2.51345 -2.72838 --3.33393 -3.0325 5.60944 -3.81589 1.62571 6.0763 -5.29082 -1.42969 2.85345 -1.05314 6.0031 4.2955 --4.42496 -4.5405 -4.11964 --0.00141563 -5.12728 0.643285 -3.65856 -0.272157 -5.58798 -3.18845 5.90019 -4.66933 --5.37738 -2.46759 5.48965 -4.44726 -5.35111 -3.16135 -5.92935 -5.4553 4.73984 -5.1123 -4.42707 -5.02013 -0.320563 3.48494 0.560547 -0.197104 -6.26186 -1.90126 --0.484072 -4.91305 -4.67074 -3.33399 1.56993 -2.51386 --1.92862 -0.998583 -4.5603 --3.2104 -0.396661 5.30704 -3.67523 6.49519 -0.46112 -1.33871 -2.89934 4.51402 --5.1638 -1.95821 -4.05637 -0.606286 0.898776 -4.21981 --2.37989 -6.44582 -4.65642 -6.09728 5.77219 4.92846 --5.05631 2.7647 -0.304617 -3.85362 -3.51127 5.19211 --2.35913 0.512256 5.57804 --5.93751 -3.00762 -3.7308 -1.77206 5.25351 -4.28243 --3.34103 -3.42419 -2.10812 --3.79938 4.84495 2.10204 -5.05569 -5.64793 2.68931 -4.75149 3.30558 -2.66528 --4.42869 -1.89949 3.55906 --5.49379 2.74204 -5.14809 --5.59544 1.09599 5.68344 --0.831406 0.233155 4.92746 -0.926872 -6.31695 -6.17169 -6.29116 -5.03831 -5.15761 --3.11702 5.54553 -4.47671 --0.792604 4.63616 4.55607 --4.24898 0.388214 3.32789 --2.26478 -2.87189 1.46232 --2.93952 -5.70155 2.09992 -5.33337 2.8862 -5.02461 -3.90804 2.57268 -5.65665 -4.64205 -1.72221 5.34988 --0.997684 -2.90703 -1.45126 -3.75796 -3.88781 -0.616146 --5.31994 -5.69893 5.08941 -3.53081 -3.10097 0.711947 -6.48623 4.5029 5.00919 --0.428053 0.892921 5.89258 -0.156029 -3.44746 4.38072 --3.40646 -2.42818 3.93862 --2.55085 1.94946 4.46262 --4.18758 -3.08343 -2.89595 -4.97543 -5.60862 -5.4913 -2.91221 1.91508 -5.30136 --5.99016 1.975 -1.1225 -1.12982 1.56014 -0.727533 --0.646761 4.77883 -4.10752 -0.438905 1.9976 5.60321 --0.124723 5.53444 -2.82694 -5.32205 0.255361 -4.19263 --1.94735 4.1388 5.6549 --1.82064 0.957918 3.53148 --1.17585 5.81123 -0.249845 --1.07658 -0.895811 2.36448 -1.52274 -0.185624 4.77061 --3.4453 -1.68081 -4.83836 --3.65714 -4.93038 3.74562 --1.71517 1.79497 2.41263 --5.696 -1.05538 -1.88509 -3.26293 -1.26701 4.85001 -2.34125 -0.755992 -1.56889 --6.18471 6.19331 -4.02282 -0.646165 5.14699 -4.55027 --6.45229 -0.0621779 -3.06483 -0.735896 -5.99021 -0.53175 --0.872907 -2.19178 -2.88078 --4.04583 2.47844 2.85665 -2.20652 1.41113 3.0049 --0.74723 0.0815798 -1.31924 --0.0335299 3.13363 2.77743 -5.03093 5.35891 5.33496 --4.30909 1.14554 -4.36086 -0.312072 -0.0983377 1.43626 --0.288044 2.47342 -0.830117 --5.38035 2.33945 -6.47515 --3.74841 -1.6726 4.80372 --0.758189 1.05287 -3.61908 -1.31987 -6.10991 -2.50246 -6.20923 -4.03951 -4.34135 -3.67965 -2.4541 4.21009 -4.06369 4.26351 -3.73614 -2.89087 -3.94033 2.98995 -1.36461 -0.936629 3.55516 -2.27594 -3.86129 5.41367 --1.73554 5.51498 0.900444 -3.95987 -3.87715 -5.06434 -6.41011 3.24328 -6.25008 --4.23505 0.0987359 0.221397 --1.32141 0.0634173 -3.94881 --6.2011 -1.00005 1.24704 -6.41831 -2.16752 -4.5377 -0.768673 6.14435 -3.52612 -2.90046 -6.48696 5.84874 --0.915046 0.639511 1.68498 -3.62054 -5.98026 -5.6517 --0.372936 1.36712 -4.73817 --4.18774 0.575845 -0.95394 -3.29455 -1.54995 0.550853 -5.51389 5.6829 -1.02404 -5.69366 -6.36136 0.358777 --4.51793 1.81133 -5.44591 -4.6578 3.67012 -6.28145 --2.93697 -5.34189 6.30275 -0.169694 -0.67499 -1.6657 --5.62271 -2.07012 4.02501 --0.393754 -6.18062 -0.669494 -5.43483 -5.90323 5.79289 -0.818169 -5.25027 5.86905 -0.411722 2.69674 -1.79443 --3.84913 -5.31636 -1.5803 -5.75311 -3.63454 -6.06572 -4.35118 2.8839 4.36763 -4.97866 -0.856184 -6.07742 --2.95183 3.86605 2.46218 --6.47376 -5.0676 0.819666 -2.06204 -6.20675 -0.481882 --1.79278 -4.40897 -2.04986 -3.6662 -5.81236 -2.2532 -0.169164 5.52063 6.44145 -2.63791 0.612765 -6.20023 -5.01004 -4.22269 -3.6721 -6.31174 5.3493 -4.46707 --6.4814 -2.29103 5.91304 -0.591146 -1.61557 -4.4651 --1.33113 -1.9045 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a/msibi/tutorials/propane/state_B/start.hoomdxml +++ /dev/null @@ -1,4116 +0,0 @@ - - - - - --6.01612 -3.0955 -4.99577 -0.220974 5.24077 5.03659 --5.70426 3.15938 2.71932 -5.76901 -6.30648 3.65493 --3.66534 5.84858 -1.21114 -2.71256 -3.30432 4.31491 --5.06002 3.36388 -2.91929 --1.31727 0.433331 0.456665 --1.45514 2.70539 -1.61655 --5.49077 2.1344 2.22842 -2.20271 0.867396 4.30593 --2.15852 -6.30026 1.52611 -0.973216 3.27374 -4.11579 --1.58572 4.93515 -1.65297 --1.34241 -4.11456 4.36808 --3.07913 0.48815 3.75148 -2.13865 -2.77927 0.683071 -2.26642 5.45902 -0.130551 --0.994597 -2.89972 4.43253 --0.99154 -3.50506 -3.07266 --6.28643 6.31503 0.9468 -4.65868 4.89313 -6.33431 --3.29319 -3.89999 -3.86059 --5.71125 1.45214 -4.55811 -2.04264 -0.025519 -3.86554 --3.96794 4.32649 -2.65945 --0.993918 -4.7269 -6.11152 --1.03233 1.47937 4.48647 -1.76569 1.29366 -4.85505 --4.61486 -1.67588 1.79159 --1.80087 -3.88535 -0.992383 --4.7964 -4.04722 0.685786 -5.66279 4.3154 5.99225 -0.962799 3.86015 1.69311 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-0.462574 3.59406 --2.74062 4.52238 0.993979 -4.85292 4.43288 2.65801 -5.41131 -2.6634 1.86438 --2.95932 -6.14978 3.82345 -5.92695 2.356 0.798225 -1.29127 2.84229 2.33023 -4.93115 1.00379 5.92376 -2.02553 3.46097 4.41364 --6.19898 -3.35229 2.42118 -4.38852 -0.650588 0.792572 --2.16821 5.14937 -0.475286 -0.989795 2.65071 -0.0939543 --1.60615 1.74319 -2.75737 --5.20605 2.15423 3.50167 --1.881 3.90096 4.07254 --1.23057 -2.0876 5.48858 --0.515798 -2.50359 -4.85999 -5.52911 5.70253 -2.20443 --5.00214 3.82387 -4.48147 -4.3928 -5.05424 -0.921729 -5.50317 1.97833 -0.991695 -3.15077 2.89305 0.857805 -1.75289 4.56458 -2.47087 --5.85984 -5.13413 -2.76503 --3.41753 -0.898193 -6.18639 -6.49788 -2.87288 4.74793 -2.22493 5.77957 -2.91425 -0.257357 -4.07854 0.17984 --5.43079 0.0929639 3.24578 --0.642237 3.0078 4.09485 -5.61561 0.601912 2.80179 -4.62261 3.03741 -1.20817 -4.4783 -1.20465 -0.282902 -2.08578 2.40797 -2.23422 -6.18842 -4.67787 6.23062 --0.363027 6.26686 -5.74561 -0.101871 -5.3985 -5.75026 -4.6891 2.14967 -2.54446 -3.75885 -1.28326 -6.36573 -2.26752 1.25945 0.938583 --1.73759 -1.09344 6.42287 --4.8024 -4.43215 4.33963 -4.28201 -0.372165 -3.22787 --4.23563 1.75763 1.4672 --0.92952 2.85896 0.51692 -4.26518 -2.65658 -3.6889 --2.38332 -5.32796 -5.66163 -2.89669 -6.12605 1.99424 --4.37874 4.378 4.25882 --1.35228 6.28722 -2.71685 -5.80473 -0.621039 4.75492 -0.0643505 -5.98912 -4.29771 --6.18327 1.45014 0.254725 -4.06514 -1.24542 3.24459 --2.40078 1.31844 0.273312 -1.21406 4.8587 5.98463 -1.89029 6.48993 -4.14039 --2.18269 -3.70847 -3.38856 -4.09664 5.62619 -3.93415 --6.19879 -6.10931 5.71369 -0.13834 1.82506 -3.2032 --4.64683 1.37236 4.49212 --4.39942 4.80835 -5.20288 --5.86287 -3.9128 1.16045 -5.70314 4.47185 -3.01742 --2.47901 3.20804 -4.84603 -6.4794 -0.793043 -5.52481 -0.449064 -1.95168 4.06236 -2.62997 -4.21974 0.546325 -5.00418 0.727203 -0.986634 -0.723978 2.74618 4.59941 -3.08588 -3.0221 -5.58164 --5.54919 -1.54347 -5.36647 -1.43035 0.484136 -1.50061 --0.0771183 -0.286622 0.140749 -2.27925 2.05066 -0.0140352 -6.02389 -3.90782 4.17866 --1.18415 5.82008 3.65669 --0.782665 -0.840195 -2.49142 -6.20607 -3.54607 -0.0758306 --0.748059 -0.868995 5.64016 -4.18663 0.313116 -2.12511 -6.29033 -6.11588 1.96951 --0.247012 3.38065 -6.01134 -5.89288 -5.09684 -3.06834 --2.78508 3.77478 -0.183686 --1.48238 -5.37383 0.627504 -4.49032 6.47882 -4.70425 -6.3202 1.89979 5.87404 --5.94845 -0.595753 -4.27427 --6.1769 -0.0303637 -1.75028 -0.630255 -0.645549 5.75079 --4.77383 -5.3377 -2.28882 -0.0766993 -4.96167 -0.946354 -2.5468 -0.21204 0.345585 --1.0537 -3.91334 -0.0435371 --0.33378 -4.49852 -2.24403 --2.67709 2.69619 2.86473 --6.11697 -2.68182 -2.32437 -1.33709 -5.54117 -3.65794 --5.23903 -5.36994 -5.27306 --2.14006 -0.424073 1.5224 -5.89354 -3.67157 1.28424 -3.65948 -3.98615 -3.61722 -4.78149 5.79617 0.123173 --2.31501 0.746976 1.53051 -3.44483 -5.04752 5.98302 --3.34607 1.85688 -3.19367 --5.01869 -2.65351 2.60515 -5.27302 -5.67922 -4.14272 -5.00409 -6.49286 4.80775 --1.87563 -5.17001 5.86727 --0.0419609 2.63131 -4.52641 --0.571635 -0.98961 -3.64769 --5.68395 2.27521 0.921195 --0.97392 6.45462 1.03486 -1.46925 5.89484 0.521641 --4.06445 2.75406 6.26443 --1.31765 2.44492 -4.28774 -1.23597 -6.4441 5.54868 --5.23553 -6.23956 -6.42278 -3.90143 5.74298 5.69578 -1.73878 -2.13465 2.86692 -5.96976 4.29097 1.73964 -4.56212 -3.18296 -6.02652 --2.14401 -2.98997 6.41267 -2.2081 -3.09209 -6.49093 --3.59398 -0.9932 1.1927 --3.26685 -2.27913 -1.38319 -0.371066 4.41134 -2.29019 --1.51894 4.18581 0.647323 --0.510016 3.78545 1.52904 -3.33961 4.17104 -2.62025 -0.905179 -4.00468 3.54221 --3.36014 6.35113 5.27058 -6.28494 0.863206 -0.839809 --1.11986 -3.67644 -4.37626 --6.0261 4.96945 0.791567 --3.08022 -0.97913 -3.74403 --3.29328 0.350038 -6.37167 -0.784406 -2.83528 -5.45966 -1.16583 -1.95388 -0.137189 --2.27367 2.65908 -3.46441 --1.6444 2.02256 -0.160851 --5.91703 -1.03731 3.9581 -1.83048 -0.327255 6.18797 -3.42176 5.22999 -0.474494 -0.729611 1.2327 2.54564 -1.00378 5.80846 -0.863861 --0.0820037 -2.88218 5.97716 --4.96924 -6.39004 3.60532 --3.94026 3.38362 -1.49208 --4.44058 -4.05023 -0.906831 -4.48375 4.08006 5.36334 -5.91771 -6.31405 -5.19694 --3.89595 -3.4647 1.66024 -0.122764 -4.29163 -3.58928 --2.38982 1.31043 -3.81634 --2.39306 -2.10964 -5.32561 --2.65888 1.47078 -6.31385 --5.95456 2.67361 4.60555 -3.43876 -4.82379 4.22813 --6.06623 0.975162 -2.56118 --3.5155 1.68763 0.328084 -0.685078 6.25254 1.49697 -2.31021 4.22246 -6.18898 --5.66526 -5.48438 -1.14174 -6.30757 -0.383786 2.74042 --6.22615 2.79348 -0.227014 -1.10558 -0.665535 -0.524878 -2.79222 5.04953 -1.8203 -3.53113 4.50231 -6.3401 --1.95388 -4.39325 -4.91523 --5.58595 -2.86501 -6.07968 -1.9297 -1.95791 -2.6466 --0.810616 -0.372193 3.54135 --5.97436 -0.029845 6.03747 --2.27964 -4.50935 0.13603 --2.15282 -3.19297 0.218621 -5.3964 1.92685 5.05388 --5.70944 2.61904 -3.49568 -5.19378 -2.85576 5.6476 -4.52775 4.27443 4.04449 -5.05584 -2.87796 4.44483 -5.00005 -5.02788 -1.99456 -4.105 5.2331 -5.19654 -3.88729 6.28938 2.16324 --2.93974 3.42999 -2.48051 --3.84985 3.20896 -3.69175 --6.14793 -4.06128 -5.79506 --3.08759 4.93678 -1.68636 -4.86531 -6.40262 1.31993 --0.0443516 -4.68613 4.04759 --4.13591 4.71622 -1.40105 -2.63241 1.96753 6.44536 -2.34045 -1.83514 4.01054 --2.83902 -4.5759 -2.67989 --2.01266 4.41375 -4.75339 -6.46974 -1.75407 2.52765 -4.08173 0.172924 6.23606 -6.0175 2.68652 3.70365 --1.84872 0.519483 -0.62777 --4.38215 -2.98091 6.44316 -5.30343 -1.78106 -5.1542 -1.09648 1.59142 -2.24016 -1.32263 1.33181 4.93106 -3.83287 -1.4132 1.98919 --5.94388 4.16103 -3.33891 -2.94206 -0.560597 5.97685 -0.837112 -2.76399 -1.45153 -6.25093 1.05674 -3.67597 --5.53271 4.02831 -5.48654 --3.55645 -5.86943 -0.683272 -1.62756 5.35844 2.00358 --3.06382 1.23934 -5.18582 -5.65517 -5.6154 -0.671965 --6.27772 -0.681853 -0.368902 --3.206 1.26275 2.67708 --5.49594 2.04747 -2.29335 --3.56012 1.82874 3.76206 -0.13551 -1.59471 -0.718695 --3.83919 5.74358 4.03774 -2.99 6.35931 -1.51294 --4.16838 4.62688 -3.83191 -1.82736 -3.67237 -5.02052 --1.70494 2.38136 3.62764 --6.29467 1.24858 2.93116 --2.52165 -0.0566989 -3.21384 --0.458799 -2.93868 1.8886 --1.5939 3.28927 2.84018 --6.38986 -3.48505 5.87048 --3.08404 1.32971 -0.921668 --5.66498 0.87604 -5.98454 -4.56148 -0.771481 -4.91997 -3.50147 0.613312 -3.4618 -5.31565 4.4705 -4.39917 -1.82254 -3.32539 3.28481 -5.28681 -3.60577 2.92651 --1.64507 2.8347 4.90997 -5.46169 5.8286 -3.91396 --5.25199 0.424156 -3.65437 -2.79031 -4.50632 -5.91629 -1.87334 -4.40195 -3.84251 -2.64835 4.90456 5.54691 -5.51775 -0.306974 -2.0554 --1.52252 3.32564 -0.418359 --0.929475 4.25958 2.87429 --5.12829 -0.561194 0.764996 --1.20943 -5.15185 -0.980838 -1.35336 -4.91782 -0.184305 --1.96039 -6.38454 2.90331 --4.13457 3.18479 -5.538 --0.619882 3.63555 -1.76899 -3.6085 2.89275 -2.08488 -3.75607 -4.58719 0.376594 --1.73169 1.52523 5.58677 -3.09657 -5.29724 -0.801387 --2.88842 2.3308 5.70599 --0.181236 5.33554 3.34343 -0.207244 2.52861 1.37333 -5.58541 1.13772 -2.09623 -3.27954 1.4559 2.20809 -5.75083 -4.30629 -1.07106 --2.76898 1.97728 1.57429 --4.87473 -3.36214 -4.13904 --3.83442 0.00512382 -3.2724 -4.29122 1.65378 4.49666 --5.20525 -6.29792 2.29949 --2.96434 2.68842 -0.462881 -4.74822 4.54749 -0.578403 -0.541597 -3.3449 -4.22502 --2.65712 -4.04518 3.90329 --2.35002 4.88443 -2.77225 -2.00077 3.68207 5.65888 --5.65525 -2.71336 -0.995193 -2.57893 3.71785 -1.39583 --5.02426 3.82409 6.32852 --5.48183 -4.25515 -1.55952 -5.21174 -1.82756 -3.73118 -5.7674 5.72829 1.39785 -1.17757 -2.9096 5.9254 -1.78487 4.41821 0.760976 --3.86371 1.20868 -2.20084 --2.4151 -5.29933 -3.97943 -4.55236 -1.56706 -2.55462 --4.53372 -1.8377 0.512544 --3.79966 -4.13527 6.36155 -2.29235 2.2825 2.07366 -5.20958 5.4265 3.87579 --3.86889 -5.80843 2.91849 --2.11833 4.8741 3.15773 --0.193723 -0.0837779 -4.70058 -2.0805 -4.81027 -2.51559 -5.94321 3.66155 0.661105 --1.37172 1.60012 1.07307 --0.0565926 -0.016279 2.73462 -4.2926 5.76053 -1.72654 -1.56425 -4.98211 -5.04423 --0.198969 -3.6659 -5.60759 -4.17583 0.844743 -4.52132 --6.29273 -5.7641 3.12213 --0.168147 -5.69636 1.6218 -5.92884 -0.847615 -4.28672 -1.33192 0.279753 2.4113 -0.0764802 -1.48417 -6.16458 -3.92192 5.40488 0.75196 --4.68489 1.28509 -3.05431 -4.57305 3.33404 0.521583 -4.14255 2.46121 1.64126 --3.23794 -0.955299 -2.17914 --1.34411 -0.390684 -5.50234 -1.83831 -2.63608 -3.66505 --5.37698 5.11135 -4.08593 -1.67047 2.8031 1.07689 --2.83306 0.204765 0.452163 -0.988458 5.61776 -2.25299 -2.31592 -0.0799472 3.06125 --6.2189 4.84963 -1.52619 -5.08468 0.684654 4.46787 -1.83823 6.15248 -1.52242 --4.73307 -0.233818 2.06585 -5.75435 3.3745 -0.678354 --5.39668 0.241149 4.50069 -2.30048 2.51323 -4.29583 --3.74924 -1.14252 -0.83256 --5.865 0.243157 1.84559 --3.02368 -0.0667283 2.61571 -3.05221 4.4871 0.95462 --1.65464 -3.3705 -5.4316 --0.307965 4.43282 6.0826 -3.31881 0.684052 -1.31184 --0.609214 1.80847 2.77918 -4.99806 2.30633 6.48589 -3.50194 3.25443 2.17508 --6.40164 -5.76976 -6.0807 --3.58276 -3.28352 0.4812 -0.124116 -2.55341 -3.52592 --1.81536 0.0539574 2.65819 -1.72474 2.67263 -1.13325 --1.26118 -5.9858 -3.84264 -2.75985 -3.09599 -0.513938 --5.21953 -3.95736 -2.8383 -2.87856 3.17799 -5.39553 -3.96284 4.2246 -1.46381 --3.9039 3.38907 1.86966 -5.12743 0.270085 -5.76795 -2.9024 4.9345 3.88296 -3.1776 3.24608 6.34374 -6.16603 4.73448 -0.374182 -1.59664 -0.43966 -2.57535 --5.56613 -2.36579 1.58909 -0.847239 -5.51743 4.31397 -3.12523 -2.88331 -4.10042 --4.19128 -3.56301 3.5275 --2.85637 3.56276 5.63068 -2.0919 -2.77161 -1.86747 -6.23997 2.63705 -1.88331 --0.579755 3.34004 5.37005 --3.66274 0.0925181 -5.0325 -0.123427 -0.207091 -3.14292 -4.78756 0.984279 -3.13366 --5.39584 3.09054 -1.55592 -1.00907 4.47677 -3.42364 -4.72973 -4.83332 3.88423 --4.77423 -2.18385 -2.6519 -5.81378 3.02096 5.35971 --0.402323 -4.42284 1.90683 --4.88318 -4.07875 2.22673 --4.08812 -6.00015 4.42568 --4.0485 -4.28531 -2.39379 --0.435579 4.90317 -5.27129 -2.90763 -2.55218 2.97035 --3.17629 -3.30197 -0.636348 --1.57321 -5.38937 4.47843 --5.49999 0.385553 -0.327191 -0.623585 2.0984 3.52214 --1.11003 4.50225 -0.533207 --2.93126 -2.01274 0.496216 -5.07888 -4.75834 0.383679 -2.9398 1.65023 4.95858 -4.28645 0.257398 3.55804 -1.23418 5.45235 -5.55589 -5.65684 0.164054 1.32042 -4.82154 -3.64908 -1.30982 -4.36043 -5.13842 5.06395 --4.96344 -6.42741 -0.922661 -5.36367 1.46653 -5.28276 -0.610216 -3.16685 1.04131 -1.14891 -4.07177 -1.49007 -4.24097 -4.22144 2.82921 -0.316906 0.708596 -2.26612 --4.12372 1.54178 5.79893 --1.58704 0.506382 -6.31196 -3.32538 -6.3912 -3.64242 -3.08901 -6.47219 3.52758 --6.31035 3.32986 1.65586 -3.09115 2.56 -0.770601 --0.421879 1.51219 -0.152739 --2.18125 -5.68456 -0.31418 -5.28031 -2.35838 -0.767878 --4.4116 -1.50365 -5.75881 --2.89691 -3.07537 -4.63214 --5.37713 4.06492 -0.817858 --4.2553 -2.62515 -0.35524 -6.09347 5.08804 2.7742 --3.39692 4.14052 -4.83907 -1.28207 3.26007 3.43041 -1.67133 -5.22142 -1.34354 --4.92844 -5.03622 2.89598 --3.51539 -4.03287 -5.27692 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b/msibi/tutorials/propane/state_C/hoomd_run_template.py deleted file mode 100755 index bf4358c0..00000000 --- a/msibi/tutorials/propane/state_C/hoomd_run_template.py +++ /dev/null @@ -1,7 +0,0 @@ -all = hoomd.group.all() -nvt_int = hoomd.md.integrate.langevin(group=all, kT=T_final, seed=1) -hoomd.md.integrate.mode_standard(dt=0.001) - -hoomd.run(1e2) -output_dcd = hoomd.dump.dcd(filename='query.dcd', period=100, overwrite=True) -hoomd.run(1e4) diff --git a/msibi/tutorials/propane/state_C/start.hoomdxml b/msibi/tutorials/propane/state_C/start.hoomdxml deleted file mode 100755 index 04727a84..00000000 --- a/msibi/tutorials/propane/state_C/start.hoomdxml +++ /dev/null @@ -1,4116 +0,0 @@ - - - - - --6.01612 -3.0955 -4.99577 -0.220974 5.24077 5.03659 --5.70426 3.15938 2.71932 -5.76901 -6.30648 3.65493 --3.66534 5.84858 -1.21114 -2.71256 -3.30432 4.31491 --5.06002 3.36388 -2.91929 --1.31727 0.433331 0.456665 --1.45514 2.70539 -1.61655 --5.49077 2.1344 2.22842 -2.20271 0.867396 4.30593 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2.72867 -2.93336 --1.32976 -4.66448 -3.24926 -0.147416 -0.664268 4.38209 -1.19393 1.33532 1.08151 --5.98452 3.77302 3.89649 --2.21329 -1.11952 4.99689 --3.97382 -2.16618 -3.67262 -2.3762 3.94508 2.01102 --4.04959 2.9141 0.602355 --0.507425 -5.93492 3.79394 -0.0557174 5.04243 2.22613 --1.25688 -6.11554 -5.18292 -6.14893 -2.38601 -5.87403 --3.68305 -5.33132 -4.69401 --6.47976 3.75168 -2.21312 --1.5146 -4.04591 1.12987 --4.78106 1.17203 2.47296 --3.65057 5.59218 -6.03266 --0.431343 -3.34928 3.15229 --5.99854 -4.49722 5.01084 -3.9392 5.33137 3.15389 --2.57125 6.27066 0.0422787 -4.31022 -6.41007 3.58716 -3.95178 -2.85897 2.10099 -1.96106 -2.4062 -5.20706 -0.602548 4.94387 1.19117 --1.8836 6.48559 -6.23748 -3.28041 -0.479787 -4.24551 --1.48669 -5.25676 1.89311 --3.44217 -6.31968 -5.61047 -2.59759 0.509724 -2.51816 --3.87243 2.51411 4.92474 --1.11053 -3.70705 6.15658 -3.04325 -0.668947 1.45788 --6.18735 -4.97057 2.25191 --0.982362 -5.66987 -2.19071 --0.508532 -2.0414 3.17056 --0.395179 1.53008 -1.75646 --4.40267 0.276855 5.54112 --1.11511 2.37179 6.22271 --5.63902 5.88634 -5.31377 --1.04852 0.464527 -2.50012 --5.54853 -1.37066 6.30796 -3.49581 -5.37505 3.04462 --2.5265 -1.92497 -0.638543 --0.921121 -0.75 0.924951 -3.37411 2.91792 -3.22505 -4.58918 6.31726 -3.01478 -6.46094 -3.82521 -2.67033 -1.02893 2.69201 -5.27729 --2.33059 -4.90584 3.04071 --6.0288 -4.37562 -0.356661 --2.94071 2.31182 -1.66161 -1.93188 -1.23263 0.654091 -3.99707 1.20131 -5.66115 --0.581759 5.22542 0.840171 --5.68498 -6.33649 -2.41538 -4.13335 -2.3642 -5.10512 --3.01972 3.0869 -6.02433 --0.200788 0.887171 3.68048 -5.47352 -0.462574 3.59406 --2.74062 4.52238 0.993979 -4.85292 4.43288 2.65801 -5.41131 -2.6634 1.86438 --2.95932 -6.14978 3.82345 -5.92695 2.356 0.798225 -1.29127 2.84229 2.33023 -4.93115 1.00379 5.92376 -2.02553 3.46097 4.41364 --6.19898 -3.35229 2.42118 -4.38852 -0.650588 0.792572 --2.16821 5.14937 -0.475286 -0.989795 2.65071 -0.0939543 --1.60615 1.74319 -2.75737 --5.20605 2.15423 3.50167 --1.881 3.90096 4.07254 --1.23057 -2.0876 5.48858 --0.515798 -2.50359 -4.85999 -5.52911 5.70253 -2.20443 --5.00214 3.82387 -4.48147 -4.3928 -5.05424 -0.921729 -5.50317 1.97833 -0.991695 -3.15077 2.89305 0.857805 -1.75289 4.56458 -2.47087 --5.85984 -5.13413 -2.76503 --3.41753 -0.898193 -6.18639 -6.49788 -2.87288 4.74793 -2.22493 5.77957 -2.91425 -0.257357 -4.07854 0.17984 --5.43079 0.0929639 3.24578 --0.642237 3.0078 4.09485 -5.61561 0.601912 2.80179 -4.62261 3.03741 -1.20817 -4.4783 -1.20465 -0.282902 -2.08578 2.40797 -2.23422 -6.18842 -4.67787 6.23062 --0.363027 6.26686 -5.74561 -0.101871 -5.3985 -5.75026 -4.6891 2.14967 -2.54446 -3.75885 -1.28326 -6.36573 -2.26752 1.25945 0.938583 --1.73759 -1.09344 6.42287 --4.8024 -4.43215 4.33963 -4.28201 -0.372165 -3.22787 --4.23563 1.75763 1.4672 --0.92952 2.85896 0.51692 -4.26518 -2.65658 -3.6889 --2.38332 -5.32796 -5.66163 -2.89669 -6.12605 1.99424 --4.37874 4.378 4.25882 --1.35228 6.28722 -2.71685 -5.80473 -0.621039 4.75492 -0.0643505 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1.89979 5.87404 --5.94845 -0.595753 -4.27427 --6.1769 -0.0303637 -1.75028 -0.630255 -0.645549 5.75079 --4.77383 -5.3377 -2.28882 -0.0766993 -4.96167 -0.946354 -2.5468 -0.21204 0.345585 --1.0537 -3.91334 -0.0435371 --0.33378 -4.49852 -2.24403 --2.67709 2.69619 2.86473 --6.11697 -2.68182 -2.32437 -1.33709 -5.54117 -3.65794 --5.23903 -5.36994 -5.27306 --2.14006 -0.424073 1.5224 -5.89354 -3.67157 1.28424 -3.65948 -3.98615 -3.61722 -4.78149 5.79617 0.123173 --2.31501 0.746976 1.53051 -3.44483 -5.04752 5.98302 --3.34607 1.85688 -3.19367 --5.01869 -2.65351 2.60515 -5.27302 -5.67922 -4.14272 -5.00409 -6.49286 4.80775 --1.87563 -5.17001 5.86727 --0.0419609 2.63131 -4.52641 --0.571635 -0.98961 -3.64769 --5.68395 2.27521 0.921195 --0.97392 6.45462 1.03486 -1.46925 5.89484 0.521641 --4.06445 2.75406 6.26443 --1.31765 2.44492 -4.28774 -1.23597 -6.4441 5.54868 --5.23553 -6.23956 -6.42278 -3.90143 5.74298 5.69578 -1.73878 -2.13465 2.86692 -5.96976 4.29097 1.73964 -4.56212 -3.18296 -6.02652 --2.14401 -2.98997 6.41267 -2.2081 -3.09209 -6.49093 --3.59398 -0.9932 1.1927 --3.26685 -2.27913 -1.38319 -0.371066 4.41134 -2.29019 --1.51894 4.18581 0.647323 --0.510016 3.78545 1.52904 -3.33961 4.17104 -2.62025 -0.905179 -4.00468 3.54221 --3.36014 6.35113 5.27058 -6.28494 0.863206 -0.839809 --1.11986 -3.67644 -4.37626 --6.0261 4.96945 0.791567 --3.08022 -0.97913 -3.74403 --3.29328 0.350038 -6.37167 -0.784406 -2.83528 -5.45966 -1.16583 -1.95388 -0.137189 --2.27367 2.65908 -3.46441 --1.6444 2.02256 -0.160851 --5.91703 -1.03731 3.9581 -1.83048 -0.327255 6.18797 -3.42176 5.22999 -0.474494 -0.729611 1.2327 2.54564 -1.00378 5.80846 -0.863861 --0.0820037 -2.88218 5.97716 --4.96924 -6.39004 3.60532 --3.94026 3.38362 -1.49208 --4.44058 -4.05023 -0.906831 -4.48375 4.08006 5.36334 -5.91771 -6.31405 -5.19694 --3.89595 -3.4647 1.66024 -0.122764 -4.29163 -3.58928 --2.38982 1.31043 -3.81634 --2.39306 -2.10964 -5.32561 --2.65888 1.47078 -6.31385 --5.95456 2.67361 4.60555 -3.43876 -4.82379 4.22813 --6.06623 0.975162 -2.56118 --3.5155 1.68763 0.328084 -0.685078 6.25254 1.49697 -2.31021 4.22246 -6.18898 --5.66526 -5.48438 -1.14174 -6.30757 -0.383786 2.74042 --6.22615 2.79348 -0.227014 -1.10558 -0.665535 -0.524878 -2.79222 5.04953 -1.8203 -3.53113 4.50231 -6.3401 --1.95388 -4.39325 -4.91523 --5.58595 -2.86501 -6.07968 -1.9297 -1.95791 -2.6466 --0.810616 -0.372193 3.54135 --5.97436 -0.029845 6.03747 --2.27964 -4.50935 0.13603 --2.15282 -3.19297 0.218621 -5.3964 1.92685 5.05388 --5.70944 2.61904 -3.49568 -5.19378 -2.85576 5.6476 -4.52775 4.27443 4.04449 -5.05584 -2.87796 4.44483 -5.00005 -5.02788 -1.99456 -4.105 5.2331 -5.19654 -3.88729 6.28938 2.16324 --2.93974 3.42999 -2.48051 --3.84985 3.20896 -3.69175 --6.14793 -4.06128 -5.79506 --3.08759 4.93678 -1.68636 -4.86531 -6.40262 1.31993 --0.0443516 -4.68613 4.04759 --4.13591 4.71622 -1.40105 -2.63241 1.96753 6.44536 -2.34045 -1.83514 4.01054 --2.83902 -4.5759 -2.67989 --2.01266 4.41375 -4.75339 -6.46974 -1.75407 2.52765 -4.08173 0.172924 6.23606 -6.0175 2.68652 3.70365 --1.84872 0.519483 -0.62777 --4.38215 -2.98091 6.44316 -5.30343 -1.78106 -5.1542 -1.09648 1.59142 -2.24016 -1.32263 1.33181 4.93106 -3.83287 -1.4132 1.98919 --5.94388 4.16103 -3.33891 -2.94206 -0.560597 5.97685 -0.837112 -2.76399 -1.45153 -6.25093 1.05674 -3.67597 --5.53271 4.02831 -5.48654 --3.55645 -5.86943 -0.683272 -1.62756 5.35844 2.00358 --3.06382 1.23934 -5.18582 -5.65517 -5.6154 -0.671965 --6.27772 -0.681853 -0.368902 --3.206 1.26275 2.67708 --5.49594 2.04747 -2.29335 --3.56012 1.82874 3.76206 -0.13551 -1.59471 -0.718695 --3.83919 5.74358 4.03774 -2.99 6.35931 -1.51294 --4.16838 4.62688 -3.83191 -1.82736 -3.67237 -5.02052 --1.70494 2.38136 3.62764 --6.29467 1.24858 2.93116 --2.52165 -0.0566989 -3.21384 --0.458799 -2.93868 1.8886 --1.5939 3.28927 2.84018 --6.38986 -3.48505 5.87048 --3.08404 1.32971 -0.921668 --5.66498 0.87604 -5.98454 -4.56148 -0.771481 -4.91997 -3.50147 0.613312 -3.4618 -5.31565 4.4705 -4.39917 -1.82254 -3.32539 3.28481 -5.28681 -3.60577 2.92651 --1.64507 2.8347 4.90997 -5.46169 5.8286 -3.91396 --5.25199 0.424156 -3.65437 -2.79031 -4.50632 -5.91629 -1.87334 -4.40195 -3.84251 -2.64835 4.90456 5.54691 -5.51775 -0.306974 -2.0554 --1.52252 3.32564 -0.418359 --0.929475 4.25958 2.87429 --5.12829 -0.561194 0.764996 --1.20943 -5.15185 -0.980838 -1.35336 -4.91782 -0.184305 --1.96039 -6.38454 2.90331 --4.13457 3.18479 -5.538 --0.619882 3.63555 -1.76899 -3.6085 2.89275 -2.08488 -3.75607 -4.58719 0.376594 --1.73169 1.52523 5.58677 -3.09657 -5.29724 -0.801387 --2.88842 2.3308 5.70599 --0.181236 5.33554 3.34343 -0.207244 2.52861 1.37333 -5.58541 1.13772 -2.09623 -3.27954 1.4559 2.20809 -5.75083 -4.30629 -1.07106 --2.76898 1.97728 1.57429 --4.87473 -3.36214 -4.13904 --3.83442 0.00512382 -3.2724 -4.29122 1.65378 4.49666 --5.20525 -6.29792 2.29949 --2.96434 2.68842 -0.462881 -4.74822 4.54749 -0.578403 -0.541597 -3.3449 -4.22502 --2.65712 -4.04518 3.90329 --2.35002 4.88443 -2.77225 -2.00077 3.68207 5.65888 --5.65525 -2.71336 -0.995193 -2.57893 3.71785 -1.39583 --5.02426 3.82409 6.32852 --5.48183 -4.25515 -1.55952 -5.21174 -1.82756 -3.73118 -5.7674 5.72829 1.39785 -1.17757 -2.9096 5.9254 -1.78487 4.41821 0.760976 --3.86371 1.20868 -2.20084 --2.4151 -5.29933 -3.97943 -4.55236 -1.56706 -2.55462 --4.53372 -1.8377 0.512544 --3.79966 -4.13527 6.36155 -2.29235 2.2825 2.07366 -5.20958 5.4265 3.87579 --3.86889 -5.80843 2.91849 --2.11833 4.8741 3.15773 --0.193723 -0.0837779 -4.70058 -2.0805 -4.81027 -2.51559 -5.94321 3.66155 0.661105 --1.37172 1.60012 1.07307 --0.0565926 -0.016279 2.73462 -4.2926 5.76053 -1.72654 -1.56425 -4.98211 -5.04423 --0.198969 -3.6659 -5.60759 -4.17583 0.844743 -4.52132 --6.29273 -5.7641 3.12213 --0.168147 -5.69636 1.6218 -5.92884 -0.847615 -4.28672 -1.33192 0.279753 2.4113 -0.0764802 -1.48417 -6.16458 -3.92192 5.40488 0.75196 --4.68489 1.28509 -3.05431 -4.57305 3.33404 0.521583 -4.14255 2.46121 1.64126 --3.23794 -0.955299 -2.17914 --1.34411 -0.390684 -5.50234 -1.83831 -2.63608 -3.66505 --5.37698 5.11135 -4.08593 -1.67047 2.8031 1.07689 --2.83306 0.204765 0.452163 -0.988458 5.61776 -2.25299 -2.31592 -0.0799472 3.06125 --6.2189 4.84963 -1.52619 -5.08468 0.684654 4.46787 -1.83823 6.15248 -1.52242 --4.73307 -0.233818 2.06585 -5.75435 3.3745 -0.678354 --5.39668 0.241149 4.50069 -2.30048 2.51323 -4.29583 --3.74924 -1.14252 -0.83256 --5.865 0.243157 1.84559 --3.02368 -0.0667283 2.61571 -3.05221 4.4871 0.95462 --1.65464 -3.3705 -5.4316 --0.307965 4.43282 6.0826 -3.31881 0.684052 -1.31184 --0.609214 1.80847 2.77918 -4.99806 2.30633 6.48589 -3.50194 3.25443 2.17508 --6.40164 -5.76976 -6.0807 --3.58276 -3.28352 0.4812 -0.124116 -2.55341 -3.52592 --1.81536 0.0539574 2.65819 -1.72474 2.67263 -1.13325 --1.26118 -5.9858 -3.84264 -2.75985 -3.09599 -0.513938 --5.21953 -3.95736 -2.8383 -2.87856 3.17799 -5.39553 -3.96284 4.2246 -1.46381 --3.9039 3.38907 1.86966 -5.12743 0.270085 -5.76795 -2.9024 4.9345 3.88296 -3.1776 3.24608 6.34374 -6.16603 4.73448 -0.374182 -1.59664 -0.43966 -2.57535 --5.56613 -2.36579 1.58909 -0.847239 -5.51743 4.31397 -3.12523 -2.88331 -4.10042 --4.19128 -3.56301 3.5275 --2.85637 3.56276 5.63068 -2.0919 -2.77161 -1.86747 -6.23997 2.63705 -1.88331 --0.579755 3.34004 5.37005 --3.66274 0.0925181 -5.0325 -0.123427 -0.207091 -3.14292 -4.78756 0.984279 -3.13366 --5.39584 3.09054 -1.55592 -1.00907 4.47677 -3.42364 -4.72973 -4.83332 3.88423 --4.77423 -2.18385 -2.6519 -5.81378 3.02096 5.35971 --0.402323 -4.42284 1.90683 --4.88318 -4.07875 2.22673 --4.08812 -6.00015 4.42568 --4.0485 -4.28531 -2.39379 --0.435579 4.90317 -5.27129 -2.90763 -2.55218 2.97035 --3.17629 -3.30197 -0.636348 --1.57321 -5.38937 4.47843 --5.49999 0.385553 -0.327191 -0.623585 2.0984 3.52214 --1.11003 4.50225 -0.533207 --2.93126 -2.01274 0.496216 -5.07888 -4.75834 0.383679 -2.9398 1.65023 4.95858 -4.28645 0.257398 3.55804 -1.23418 5.45235 -5.55589 -5.65684 0.164054 1.32042 -4.82154 -3.64908 -1.30982 -4.36043 -5.13842 5.06395 --4.96344 -6.42741 -0.922661 -5.36367 1.46653 -5.28276 -0.610216 -3.16685 1.04131 -1.14891 -4.07177 -1.49007 -4.24097 -4.22144 2.82921 -0.316906 0.708596 -2.26612 --4.12372 1.54178 5.79893 --1.58704 0.506382 -6.31196 -3.32538 -6.3912 -3.64242 -3.08901 -6.47219 3.52758 --6.31035 3.32986 1.65586 -3.09115 2.56 -0.770601 --0.421879 1.51219 -0.152739 --2.18125 -5.68456 -0.31418 -5.28031 -2.35838 -0.767878 --4.4116 -1.50365 -5.75881 --2.89691 -3.07537 -4.63214 --5.37713 4.06492 -0.817858 --4.2553 -2.62515 -0.35524 -6.09347 5.08804 2.7742 --3.39692 4.14052 -4.83907 -1.28207 3.26007 3.43041 -1.67133 -5.22142 -1.34354 --4.92844 -5.03622 2.89598 --3.51539 -4.03287 -5.27692 -4.70251 1.58174 0.958076 --2.92966 -2.04559 -2.5056 -0.198825 1.39473 4.71766 -4.1171 -5.11576 -4.20646 -1.1482 -0.246041 -4.67529 --6.24278 4.77367 6.45525 -5.5109 -1.2027 -1.1233 --4.55802 6.34741 -5.27496 --3.27851 2.28282 -4.55527 --4.71995 -3.00888 -1.74838 --6.35659 -5.68358 -4.12059 -3.39384 -0.123048 2.75636 -2.77679 4.73686 -5.18491 --1.81692 -1.61039 -1.79997 -0.882813 -4.08637 5.028 -2.4205 0.479517 1.92145 -2.19829 -5.73367 -6.19553 --3.06436 -5.84808 0.62609 -2.57399 -3.70908 -2.87267 -0.263746 4.18751 3.71416 -3.1162 -0.397403 4.05207 -6.1465 -1.32469 -2.29727 --1.32577 3.75623 -3.81956 -5.4938 -1.18357 1.61574 --3.11776 5.88596 1.17727 --2.80509 -0.497357 -0.8465 --4.23178 3.83098 5.38925 --4.15584 4.34357 0.889076 --5.62453 3.67536 0.564403 --0.551294 -1.8669 -1.57666 -1.30597 0.832706 -3.31758 --4.14717 5.22821 5.46235 -5.24636 -3.15321 -4.78003 --5.56247 -4.91186 6.28716 -6.23691 2.19311 -4.31682 --6.0396 -1.61379 -3.18402 --6.3637 0.178015 0.577049 --2.28762 -4.22356 -6.16491 --3.66673 -6.4189 -4.08052 --4.40556 3.92144 3.10731 -5.26265 4.71139 0.719174 -0.0476459 3.77767 -0.768521 -5.20805 -4.1207 5.08002 -4.40264 2.83755 3.09741 -1.92753 0.389183 -0.440487 -2.3567 1.57257 -3.32032 -2.18784 5.59657 6.49967 -5.14409 -3.87813 -2.6076 --3.01288 0.421692 -4.15644 -2.60228 -1.51615 -6.04493 --1.61769 -3.71756 2.41933 -5.84509 3.26754 -3.37773 --0.149578 -2.75449 -0.349346 --4.61159 2.56298 -4.16494 -2.21162 -5.26723 5.33308 -4.84594 6.15083 -6.15468 --1.59665 3.62329 -2.45859 -0.232609 -1.85806 5.3995 --5.90988 -1.87011 0.307409 --6.11628 -1.27213 5.22082 -1.95967 5.88314 3.55777 --0.831103 4.60156 -2.80662 --4.3396 -0.854997 -4.55264 -5.66964 4.01872 4.05454 --0.934284 2.075 -5.7044 -0.00894878 -6.00181 5.05173 -0.614489 -0.634351 -5.71502 --1.46649 2.68241 1.59282 -6.33126 0.325316 -5.04136 --1.48739 -0.784262 -0.680483 -4.45524 -5.87579 0.0639949 --4.4869 -1.27501 -1.64427 -1.66296 4.06984 -4.81176 --6.08276 -6.09938 -0.0657241 --0.568678 5.95297 -4.30206 --0.00508163 3.55949 -3.42569 --0.472887 0.257391 -5.93187 -3.41845 5.65843 -2.79255 -4.86472 -2.08282 -6.33543 -0.0998649 1.64023 -6.05761 --4.78341 1.45958 0.00352717 -1.52246 1.60895 -6.29877 --5.41295 0.839319 -1.47309 -2.84935 -5.66142 0.474771 --2.42943 -0.133788 -5.55579 --1.90201 5.4986 -5.32534 --0.996851 -1.44225 4.41879 -2.98917 -4.28478 -4.72793 -1.48633 -3.40549 -0.185428 -3.37336 2.11221 3.28218 -0.803336 0.715452 -5.52788 -2.23975 0.882902 5.73005 -5.34048 -0.070311 -0.0795594 -4.43111 -3.77016 1.33475 --2.27975 5.4912 4.56873 --1.02395 3.63993 -5.24626 --3.52901 0.216832 -1.86371 --5.04744 -0.994002 5.18697 --3.92569 -1.14494 2.93878 -2.65068 -1.25674 2.78761 --2.80657 -5.20402 4.92065 -4.78653 -4.33883 6.20805 --2.07255 2.07243 -5.41457 -1.70673 -4.2215 1.19518 -6.46324 6.2076 -1.46582 --1.35091 5.5126 5.87622 --4.89654 -5.72726 -3.9068 -6.07219 2.06179 -2.87436 -5.47936 -4.90937 1.63441 -2.10632 -5.68119 4.11712 -2.10157 2.14387 3.90912 --2.80584 -4.53527 1.33626 --5.31177 4.42644 5.28214 -2.21826 -5.10624 1.9898 -5.30491 4.40777 -1.73954 -3.25285 3.38114 -4.31635 --2.5991 2.92461 0.930505 -4.14033 -2.55383 -0.49651 --4.67333 3.06645 4.07258 -4.55072 -2.15746 0.948056 -0.341566 0.526371 -0.473006 -3.89098 5.39681 4.64983 --2.70229 3.99777 -3.61565 --1.92798 -6.43125 5.19465 --5.25556 5.50628 -1.75656 -6.07265 0.988928 -6.41513 --4.48529 6.40059 -2.54734 -2.6195 3.14406 3.2551 --4.78694 -1.05545 -3.42997 --0.61739 -4.63368 5.42505 -3.49704 -6.10229 4.81296 --1.87592 -1.70023 3.83469 --3.43656 1.05079 4.85394 --5.78925 -3.37485 3.66378 --2.08039 -1.64435 1.54082 --6.09594 -4.74908 3.92496 -4.43802 2.83131 5.65424 -1.08133 4.87743 3.15212 --4.99443 -0.13945 -2.55601 -5.87457 -1.26251 6.1147 -0.798267 0.600358 6.09537 --3.0105 -4.34369 -1.29356 -3.09447 -2.51345 -2.72838 --3.33393 -3.0325 5.60944 -3.81589 1.62571 6.0763 -5.29082 -1.42969 2.85345 -1.05314 6.0031 4.2955 --4.42496 -4.5405 -4.11964 --0.00141563 -5.12728 0.643285 -3.65856 -0.272157 -5.58798 -3.18845 5.90019 -4.66933 --5.37738 -2.46759 5.48965 -4.44726 -5.35111 -3.16135 -5.92935 -5.4553 4.73984 -5.1123 -4.42707 -5.02013 -0.320563 3.48494 0.560547 -0.197104 -6.26186 -1.90126 --0.484072 -4.91305 -4.67074 -3.33399 1.56993 -2.51386 --1.92862 -0.998583 -4.5603 --3.2104 -0.396661 5.30704 -3.67523 6.49519 -0.46112 -1.33871 -2.89934 4.51402 --5.1638 -1.95821 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Moore -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files, to deal -# in MSIBI without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# # copies of MSIBI, and to permit persons to whom MSIBI is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of MSIBI. -# -# MSIBI IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH MSIBI OR THE USE OR OTHER DEALINGS ALONG WITH -# MSIBI. -# -# You should have received a copy of the MIT license. -# If not, see . -############################################################################## - -from __future__ import division - import numpy as np def calc_similarity(arr1, arr2): + """F-fit score used in MSIBI paper.""" f_fit = np.sum(np.absolute(arr1 - arr2)) f_fit /= np.sum((np.absolute(arr1) + np.absolute(arr2))) return 1.0 - f_fit diff --git a/msibi/utils/exceptions.py b/msibi/utils/exceptions.py deleted file mode 100644 index f9d8210f..00000000 --- a/msibi/utils/exceptions.py +++ /dev/null @@ -1,37 +0,0 @@ -############################################################################## -# MSIBI: A package for optimizing coarse-grained force fields using multistate -# iterative Boltzmann inversion. -# Copyright (c) 2017 Vanderbilt University and the Authors -# -# Authors: Christoph Klein, Timothy C. Moore -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files, to deal -# in MSIBI without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# # copies of MSIBI, and to permit persons to whom MSIBI is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of MSIBI. -# -# MSIBI IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH MSIBI OR THE USE OR OTHER DEALINGS ALONG WITH -# MSIBI. -# -# You should have received a copy of the MIT license. -# If not, see . -############################################################################## - -SUPPORTED_ENGINES = ['hoomd'] - - -class UnsupportedEngine(Exception): - def __init__(self, engine): - message = 'Unsupported engine: "{0}". Supported engines are: {1}'.format( - engine, ', '.join(SUPPORTED_ENGINES)) - super(UnsupportedEngine, self).__init__(message) diff --git a/msibi/utils/find_exclusions.py b/msibi/utils/find_exclusions.py deleted file mode 100644 index 2b3b6fc5..00000000 --- a/msibi/utils/find_exclusions.py +++ /dev/null @@ -1,87 +0,0 @@ -############################################################################## -# MSIBI: A package for optimizing coarse-grained force fields using multistate -# iterative Boltzmann inversion. -# Copyright (c) 2017 Vanderbilt University and the Authors -# -# Authors: Christoph Klein, Timothy C. Moore -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files, to deal -# in MSIBI without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# # copies of MSIBI, and to permit persons to whom MSIBI is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of MSIBI. -# -# MSIBI IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH MSIBI OR THE USE OR OTHER DEALINGS ALONG WITH -# MSIBI. -# -# You should have received a copy of the MIT license. -# If not, see . -############################################################################## - -import networkx as nx -from networkx import NetworkXNoPath -import numpy as np - -def find_1_n_exclusions(top, pairs, n): - """Find exclusions in a trajectory based on an exculsion principle - - Parameters - ---------- - top : mdtraj.Topology - Topology object containing the types and list of bonds - pairs : array-like, shape=(n_pairs, 2), dtype=int - Each row gives the indices of two atoms. - n : int - Exclude particles in pairs separated by n or fewer bonds - """ - G = nx.Graph() - G.add_nodes_from([a.index for a in top.atoms]) - bonds = [b for b in top.bonds] - bonds_by_index = [(b[0].index, b[1].index) for b in bonds] - G.add_edges_from(bonds_by_index) - to_exclude = [] - # TODO: make faster by looping over bonds instead of pairs - for i, pair in enumerate(pairs): - if is_1_n(pair, n, G) == True: - to_exclude.append(i) - return np.asarray(to_exclude) - - -def is_1_n(pair, n, G): - """Find if atoms in a pair are separated by n or less bonds - - Parameters - ---------- - n : int - Return false atoms in pair are separated by n or fewer bonds - pair : [int, int] - Pair of atom indices - G : networkx.Graph - A graph with atoms and nodes and bonds as edges - - Returns - ------- - answer : bool - answer == True if atoms are separated by n or fewer bonds, False otherwise - - The graph is expected to have atom indices as nodes, and tuples of atom indices as - edges. Ideally, the nodes would be MDTraj.Atom-s and edges a list of tuples of - MDTraj.Atom-s - try: - return n > len(nx.shortest_path(G, pair[0], pair[1])) - 1 - except: # no path between pair[0] and pair[1] - return False - """ - try: - return n > len(nx.shortest_path(G, pair[0], pair[1])) - 1 - except NetworkXNoPath: - return False diff --git a/msibi/utils/general.py b/msibi/utils/general.py index b31930c7..580399cc 100644 --- a/msibi/utils/general.py +++ b/msibi/utils/general.py @@ -1,106 +1,7 @@ -############################################################################## -# MSIBI: A package for optimizing coarse-grained force fields using multistate -# iterative Boltzmann inversion. -# Copyright (c) 2017 Vanderbilt University and the Authors -# -# Authors: Christoph Klein, Timothy C. Moore -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files, to deal -# in MSIBI without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# # copies of MSIBI, and to permit persons to whom MSIBI is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of MSIBI. -# -# MSIBI IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH MSIBI OR THE USE OR OTHER DEALINGS ALONG WITH -# MSIBI. -# -# You should have received a copy of the MIT license. -# If not, see . -############################################################################## - -import glob -import os -from pkg_resources import resource_filename -import shutil - import numpy as np -def get_fn(name): - """Get the full path to one of the reference files shipped for testing. - - This function is taken straight from MDTraj (see https://github.com/mdtraj/mdtraj). - In the source distribution, these files are in ``msibi/utils/reference``, - but on istallation, they're moved to somewhere in the user's python - site-packages directory. - - Parameters - ---------- - name : str - Name of the file ot load (with respecto to the reference/ directory). - - Examples - ________ - >>> import mdtraj as md - >>> t = md.load(get_fun('final.hoomdxml')) - """ - - fn = resource_filename('msibi', os.path.join('utils', 'reference', name)) - - if not os.path.exists(fn): - raise ValueError('Sorry! %s does not exist. If you just ' - 'added it, you\'ll have to re install' % fn) - - return fn - - def find_nearest(array, target): - """Find array component whose numeric value is closest to 'target'. """ + """Find array component whose numeric value is closest to 'target'.""" idx = np.abs(array - target).argmin() return idx, array[idx] - - -def _count_backups(filename): - """Count the number of backups of a file in a directory. """ - head, tail = os.path.split(filename) - backup_files = ''.join(['_.*.', tail]) - return len(glob.glob(os.path.join(head, backup_files))) - - -def _backup_name(filename, n_backups): - """Return backup filename based on the number of existing backups. - - Parameters - ---------- - filename : str - Full path to file to make backup of. - n_backups : int - Number of existing backups. - - """ - head, tail = os.path.split(filename) - new_backup = ''.join(['_.{0:d}.'.format(n_backups), tail]) - return os.path.join(head, new_backup) - - -def backup_file(filename): - """Backup a file based on the number of backups in the file's directory. - - Parameters - ---------- - filename : str - Full path to file to make backup of. - - """ - n_backups = _count_backups(filename) - new_backup = _backup_name(filename, n_backups) - shutil.copy(filename, new_backup) diff --git a/msibi/utils/reference/2chains.hoomdxml b/msibi/utils/reference/2chains.hoomdxml deleted file mode 100644 index bead8167..00000000 --- a/msibi/utils/reference/2chains.hoomdxml +++ /dev/null @@ -1,190 +0,0 @@ - - - - - --2.7333316803 -2.46567463875 0.55542576313 --2.72046780586 -2.46154713631 1.02677297592 --2.80130243301 -2.46441173553 1.56453490257 --2.91316199303 -2.44769048691 2.08861136436 --2.87734794617 -2.27416229248 2.58729457855 --2.7680990696 -2.2819275856 3.07851672173 --2.29131817818 -2.29085230827 3.05982160568 --2.05989289284 -2.20904803276 2.53355431557 --2.03481507301 -2.22300314903 1.9820330143 --2.00645232201 -2.20227694511 1.38646674156 --1.92186760902 -2.39061784744 0.853813171387 --1.97674882412 -2.21867656708 0.322696864605 --2.20922231674 -2.5525393486 3.35658693314 --2.02347803116 -2.05300593376 3.07850694656 --1.35115528107 -3.29404234886 -0.347912281752 --1.3077236414 -3.2197394371 -0.885239481926 --1.36111533642 -3.08145642281 -1.37002539635 --1.36416041851 -3.004601717 -1.94559442997 --1.28880751133 -2.95457053185 -2.45670771599 --1.4447606802 -3.07918691635 -2.91643261909 --1.78900539875 -3.41477632523 -2.93149352074 --2.04393744469 -3.44978022575 -2.4506289959 --2.09815168381 -3.3438911438 -1.89779162407 --1.97417390347 -3.43454241753 -1.38360655308 --1.98977410793 -3.61914563179 -0.832499086857 --2.03277039528 -3.73046851158 -0.282502353191 --1.83023786545 -3.12718200684 -3.19096660614 --1.74684906006 -3.72490954399 -2.80147957802 - - -0.597922980785 -0.583921015263 -0.583921015263 -0.583921015263 -0.583921015263 -0.597075998783 -0.555985987186 -0.555971980095 -0.583921015263 -0.583921015263 -0.583921015263 -0.597922980785 -0.236021995544 -0.236021995544 -0.597922980785 -0.583921015263 -0.583921015263 -0.583921015263 -0.583921015263 -0.597075998783 -0.555985987186 -0.555971980095 -0.583921015263 -0.583921015263 -0.583921015263 -0.597922980785 -0.236021995544 -0.236021995544 - - -tail -tail -tail -tail -tail -amide -mhead2 -tail -tail -tail -tail -tail -stick1 -stick2 -tail -tail -tail -tail -tail -amide -mhead2 -tail -tail -tail -tail -tail -stick1 -stick2 - - -bond0 0 1 -bond0 1 2 -bond0 2 3 -bond0 3 4 -bond1 4 5 -bond2 5 6 -bond3 6 7 -bond0 7 8 -bond0 8 9 -bond0 9 10 -bond0 10 11 -bond4 6 12 -bond5 6 13 -bond0 14 15 -bond0 15 16 -bond0 16 17 -bond0 17 18 -bond1 18 19 -bond2 19 20 -bond3 20 21 -bond0 21 22 -bond0 22 23 -bond0 23 24 -bond0 24 25 -bond4 20 26 -bond5 20 27 - - -angle0 0 1 2 -angle0 1 2 3 -angle0 2 3 4 -angle0 3 4 5 -angle1 4 5 6 -angle2 5 6 7 -angle0 6 7 8 -angle0 7 8 9 -angle0 8 9 10 -angle0 9 10 11 -angle3 5 6 12 -angle4 5 6 13 -angle5 7 6 12 -angle6 7 6 13 -angle7 12 6 13 -angle0 14 15 16 -angle0 15 16 17 -angle0 16 17 18 -angle0 17 18 19 -angle1 18 19 20 -angle2 19 20 21 -angle0 20 21 22 -angle0 21 22 23 -angle0 22 23 24 -angle0 23 24 25 -angle3 19 20 26 -angle4 19 20 27 -angle5 21 20 26 -angle6 21 20 27 -angle7 26 20 27 - - - - - - -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 - - - diff --git a/msibi/utils/reference/final.hoomdxml b/msibi/utils/reference/final.hoomdxml deleted file mode 100644 index f3dfbc49..00000000 --- a/msibi/utils/reference/final.hoomdxml +++ /dev/null @@ -1,15156 +0,0 @@ - - - - - --4.67234659195 -3.76251578331 -2.04271936417 --4.58277463913 -3.8032989502 -1.51096093655 --4.69028615952 -3.87467312813 -0.853909432888 --4.65422534943 -3.69872641563 -0.287977963686 --4.70620203018 -3.78789591789 0.335605204105 --4.72083950043 -3.94082689285 0.962523281574 --4.58379602432 -4.32169818878 1.45839726925 --4.54141807556 -4.60636711121 2.07186841965 --4.56388998032 -5.02027988434 2.3933699131 --5.36255168915 -3.01195788383 -1.8032951355 --5.44553995132 -2.93300962448 -1.29018843174 --5.41751194 -3.06587719917 -0.624754369259 --5.31993865967 -2.87828230858 -0.0811521112919 --5.04980278015 -2.97415566444 0.419095605612 --5.16989850998 -3.05041193962 1.00348258018 --5.03748321533 -3.29735302925 1.57036304474 --5.02939319611 -3.64516115189 2.0592508316 --5.02027988434 -4.10750007629 2.3933699131 --4.15724515915 -1.6075283289 -2.0404253006 --4.18257570267 -1.51952636242 -1.46929633617 --4.46067285538 -1.69609117508 -0.875520288944 --4.38712358475 -1.80778968334 -0.239818185568 --4.38778781891 -1.9414627552 0.346968472004 --4.53126764297 -2.15623283386 0.901276409626 --4.53984451294 -2.42365336418 1.50537002087 --4.6377286911 -2.79050183296 2.04821586609 --4.56388998032 -3.19472002983 2.3933699131 --4.81740474701 -1.03822803497 -2.01769566536 --4.97759056091 -0.957083523273 -1.50383996964 --5.16451835632 -1.09029328823 -0.885857820511 --4.9892911911 -1.07277584076 -0.230148151517 --5.03635311127 -0.977792859077 0.385665088892 --4.9349398613 -1.24056637287 1.00018584728 --5.11226177216 -1.45113730431 1.53036916256 --5.01133918762 -1.82967293262 2.05570554733 --5.02027988434 -2.28193998337 2.3933699131 --4.4991145134 -0.160113587976 -2.01790690422 --4.4852437973 -0.336508303881 -1.47712922096 --4.73839187622 -0.253945112228 -0.923281729221 --4.52667140961 -0.283867269754 -0.302052348852 --4.49513483047 -0.142927587032 0.34733453393 --4.63599920273 -0.300749659538 0.980792582035 --4.56096124649 -0.663146317005 1.50900638103 --4.57113361359 -0.914465844631 2.07634091377 --4.56388998032 -1.36916995049 2.3933699131 --5.05818319321 0.544198989868 -1.9495626688 --5.14259433746 0.43102735281 -1.40210473537 --5.14761638641 0.713405609131 -0.800813615322 --4.96775245667 0.899000763893 -0.251660138369 --4.90983772278 0.641356229782 0.428552240133 --5.10157442093 0.692139148712 1.01416325569 --5.08417129517 0.331479817629 1.54373884201 --4.96654176712 -0.0799604356289 2.02002811432 --5.02027988434 -0.456389009953 2.3933699131 --4.95212602615 1.55104517937 -1.94327831268 --4.87786960602 1.499609828 -1.39322710037 --4.79763412476 1.58238947392 -0.780087947845 --4.77852964401 1.74185812473 -0.139564275742 --4.84229660034 1.57803952694 0.446255981922 --4.53316259384 1.42740046978 0.989222168922 --4.58432149887 1.19253909588 1.552552104 --4.57270097733 0.887104690075 2.09233617783 --4.56388998032 0.456389009953 2.3933699131 --4.67188978195 2.54224419594 -2.18144416809 --4.64525604248 2.47319889069 -1.6216186285 --4.70410680771 2.51306891441 -0.956691563129 --4.65489959717 2.61870121956 -0.316057682037 --4.82774972916 2.58702683449 0.334119081497 --4.99773311615 2.34359097481 0.864241778851 --5.03079080582 2.13148736954 1.50287938118 --5.02287912369 1.78894066811 2.02938985825 --5.02027988434 1.36916995049 2.3933699131 --4.20054960251 3.55180573463 -2.07871365547 --4.27088451385 3.41806077957 -1.5628387928 --4.53891515732 3.42364764214 -0.944164335728 --4.81700611115 3.47920536995 -0.330249071121 --4.73570823669 3.5213842392 0.362326204777 --4.55764532089 3.34500002861 0.980056762695 --4.49823570251 2.96108865738 1.49191975594 --4.54075193405 2.70645570755 2.02338910103 --4.56388998032 2.28193998337 2.3933699131 --4.81291723251 4.21716833115 -1.98084628582 --4.83709669113 4.29198360443 -1.4194817543 --4.92234659195 4.29718017578 -0.815579950809 --4.95662641525 4.25497961044 -0.211715787649 --4.9910902977 4.38968992233 0.406738936901 --5.06476449966 4.27810811996 1.02188873291 --4.9465713501 3.96592283249 1.53725922108 --4.91230344772 3.52485990524 1.98326253891 --5.02027988434 3.19472002983 2.3933699131 --4.29792165756 5.07230806351 -2.00456690788 --4.48061752319 4.98841667175 -1.46759688854 --4.65401744843 5.32703781128 -0.913376748562 --4.70942497253 5.13685417175 -0.295713424683 --4.63903474808 5.17778110504 0.354892849922 --4.54484510422 5.08561992645 0.969575464725 --4.69722032547 4.89814090729 1.57340085506 --4.45440387726 4.49782466888 2.05877232552 --4.56388998032 4.10750007629 2.3933699131 --4.99020338058 -4.5387544632 -2.03081655502 --5.08181428909 -4.52282762527 -1.47715437412 --5.1071434021 -4.65993595123 -0.862389922142 --5.08254337311 -4.58315896988 -0.210762932897 --5.1035656929 -4.64347410202 0.400554478168 --5.03445625305 -4.92154693604 0.99496614933 --5.02488946915 -5.14886569977 1.57549095154 --5.0176448822 5.42089319229 2.08418917656 --5.02027988434 5.02027988434 2.3933699131 --3.68273448944 -4.18635654449 -2.263215065 --3.79939079285 -4.2329955101 -1.69060754776 --3.70977044106 -4.10553073883 -1.06483781338 --3.80769777298 -4.17629432678 -0.405932635069 --3.82667040825 -3.95528125763 0.244091957808 --3.89233064651 -4.00365447998 0.904309809208 --3.73420119286 -4.31801271439 1.4785400629 --3.64795446396 -4.57677602768 2.07910680771 --3.65110993385 -5.02027988434 2.3933699131 --4.27108383179 -2.76996707916 -2.0426800251 --4.47668027878 -2.78659152985 -1.52046847343 --4.49369716644 -2.85893058777 -0.833769500256 --4.37372779846 -2.73298740387 -0.208678692579 --4.24748659134 -2.94122457504 0.341237872839 --4.28413057327 -3.13485717773 0.928757309914 --4.12951946259 -3.40185761452 1.51128733158 --4.13074684143 -3.67841482162 2.10419201851 --4.10750007629 -4.10750007629 2.3933699131 --3.48930287361 -2.42551279068 -1.95250821114 --3.52374005318 -2.27382397652 -1.38541865349 --3.75394177437 -2.31242108345 -0.779418170452 --3.50864052773 -2.25272774696 -0.141347557306 --3.51682853699 -1.97874951363 0.398691773415 --3.58857584 -2.22993206978 0.972779095173 --3.55473327637 -2.45333600044 1.5606855154 --3.73185300827 -2.78467750549 2.04044127464 --3.65110993385 -3.19472002983 2.3933699131 --3.63237261772 -0.756264686584 -1.9838231802 --3.76946663857 -0.734097599983 -1.42347896099 --4.00654459 -0.883897185326 -0.872581005096 --3.93235015869 -0.94170153141 -0.194544970989 --4.15845012665 -1.01443052292 0.390452265739 --4.01014518738 -1.13200104237 0.98056781292 --4.06202507019 -1.51668405533 1.47261846066 --4.0954117775 -1.81950128078 2.07061481476 --4.10750007629 -2.28193998337 2.3933699131 --3.46919441223 0.134940683842 -1.9677106142 --3.57793045044 0.0750826001167 -1.39889621735 --3.40660071373 -0.0770962610841 -0.856375396252 --3.55327367783 -0.105376712978 -0.258513003588 --3.4035358429 -0.214969187975 0.298286139965 --3.68480229378 -0.289769530296 0.873083174229 --3.63395905495 -0.546679913998 1.51541280746 --3.63747000694 -0.896289944649 2.04072928429 --3.65110993385 -1.36916995049 2.3933699131 --4.07182073593 0.749014258385 -1.80274772644 --4.1355009079 0.943416833878 -1.28397369385 --4.2159538269 0.588325083256 -0.730575978756 --4.15282821655 0.577695548534 -0.154754683375 --3.92708420753 0.545186817646 0.448171198368 --4.16315221786 0.481655329466 0.980167090893 --4.22098064423 0.271428376436 1.55138278008 --4.04261875153 -0.0606537498534 2.08320665359 --4.10750007629 -0.456389009953 2.3933699131 --4.10251235962 1.82153916359 -2.11515688896 --3.94228434563 1.73969960213 -1.55522918701 --3.85751438141 1.70185649395 -0.948474466801 --3.95461583138 1.60629367828 -0.32073906064 --3.86669206619 1.45944595337 0.308422505856 --3.77403044701 1.41546821594 0.927539288998 --3.593998909 1.18690681458 1.50156617165 --3.65604996681 0.886844158173 2.00413751602 --3.65110993385 0.456389009953 2.3933699131 --3.58667111397 2.64490056038 -2.16848134995 --3.73269748688 2.72362732887 -1.61123597622 --3.8250246048 2.56883835793 -0.98592466116 --3.81180930138 2.37206459045 -0.378507316113 --3.97923445702 2.4816596508 0.275750875473 --3.872351408 2.2010974884 0.854152262211 --4.15896654129 2.14682626724 1.45325028896 --4.05314207077 1.78697812557 2.055362463 --4.10750007629 1.36916995049 2.3933699131 --3.2616751194 3.64737701416 -1.80742037296 --3.33037543297 3.3479681015 -1.32661390305 --3.63496232033 3.50296211243 -0.800060212612 --3.80620741844 3.55959844589 -0.177865371108 --3.71191835403 3.47645974159 0.407041013241 --3.6813993454 3.37982439995 1.00019621849 --3.56925678253 2.95175719261 1.49491262436 --3.72769641876 2.633923769 2.05248737335 --3.65110993385 2.28193998337 2.3933699131 --3.84129810333 4.38912916183 -2.043227911 --3.80229640007 4.22659015656 -1.5200060606 --3.87504935265 4.51805591583 -0.934172153473 --4.03133821487 4.56598472595 -0.313380986452 --3.94870758057 4.3899512291 0.282102376223 --4.18194198608 4.18848276138 0.86370742321 --4.05653524399 4.01021575928 1.47288358212 --3.98059391975 3.51839590073 1.89493739605 --4.10750007629 3.19472002983 2.3933699131 --3.45032715797 5.21655702591 -1.68068957329 --3.77522659302 5.3456864357 -1.30213880539 --3.59169173241 5.3991894722 -0.707634866238 --3.69000101089 -5.4439496994 -0.0735514089465 --3.80405926704 5.23484802246 0.471073389053 --3.51173424721 5.14106655121 1.03939807415 --3.69368052483 4.83854866028 1.59050011635 --3.5557847023 4.46365976334 2.07990860939 --3.65110993385 4.10750007629 2.3933699131 --4.19711017609 -5.08460998535 -2.17405486107 --4.20869493484 -4.99811840057 -1.64340519905 --4.18753242493 -4.83599185944 -0.953125238419 --4.33301353455 -4.8639922142 -0.369983702898 --4.2075304985 -4.84683036804 0.246979683638 --4.11079120636 -4.99077224731 0.859701275826 --4.09127235413 -5.22495079041 1.480276227 --4.01908969879 5.41957759857 2.05865526199 --4.10750007629 5.02027988434 2.3933699131 --2.87182116508 -3.9331510067 -2.1380853653 --2.96159982681 -3.93466258049 -1.58395528793 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/usr/local/openmpi/1.4.4/x86_64/gcc46/lib/openmpi/mca_plm_tm: perhaps a missing symbol, or compiled for a different version of Open MPI? (ignored) -[vmp840:19487] mca: base: component_find: unable to open /usr/local/openmpi/1.4.4/x86_64/gcc46/lib/openmpi/mca_ras_tm: perhaps a missing symbol, or compiled for a different version of Open MPI? (ignored) -*Warning*: Syntax bond.harmonic.set_coeff deprecated. -*Warning*: Syntax bond.harmonic.set_coeff deprecated. -*Warning*: Syntax bond.harmonic.set_coeff deprecated. -*Warning*: Syntax bond.harmonic.set_coeff deprecated. -*Warning*: Syntax bond.harmonic.set_coeff deprecated. -*Warning*: Syntax bond.harmonic.set_coeff deprecated. -*Warning*: Syntax bond.harmonic.set_coeff deprecated. diff --git a/msibi/utils/reference/state0/hoomd_run_template.py b/msibi/utils/reference/state0/hoomd_run_template.py deleted file mode 100644 index 8c6c3a85..00000000 --- a/msibi/utils/reference/state0/hoomd_run_template.py +++ /dev/null @@ -1,12 +0,0 @@ -all = group.all() -nvt_int = integrate.bdnvt(group=all, T=T_final) -integrate.mode_standard(dt=0.001) - - -run(5000) -output_dcd = dump.dcd(filename="query.dcd", period=1e3, overwrite=True) -run(50000) - -output_xml = dump.xml() -output_xml.set_params(all=True) -output_xml.write(filename="final.xml") diff --git a/msibi/utils/reference/state0/log.txt b/msibi/utils/reference/state0/log.txt deleted file mode 100644 index f7ad90f6..00000000 --- a/msibi/utils/reference/state0/log.txt +++ /dev/null @@ -1,486 +0,0 @@ -HOOMD-blue 1.0.1-unknown CUDA SINGLE MPI SSE -Compiled: 11/10/2014 -Copyright 2009-2014 The Regents of the University of Michigan. ------ -All publications and presentations based on HOOMD-blue, including any reports -or published results obtained, in whole or in part, with HOOMD-blue, will -acknowledge its use according to the terms posted at the time of submission on: -http://codeblue.umich.edu/hoomd-blue/citations.html - -At a minimum, this includes citations of: -* http://codeblue.umich.edu/hoomd-blue/ -and: -* Joshua A. Anderson, Chris D. Lorenz, and Alex Travesset - 'General - Purpose Molecular Dynamics Fully Implemented on Graphics Processing - Units', Journal of Computational Physics 227 (2008) 5342-5359 ------ -run.py:004 | system = init.read_xml(filename="start.xml", wrap_coordinates=True) -HOOMD-blue is running on the following GPU(s): - [0] GeForce GTX 480 15 SM_2.0 @ 01.4 GHz, 1535 MiB DRAM -notice(2): Reading start.xml... -notice(2): No version specified in hoomd_xml root node: assuming 1.0 -notice(2): --- hoomd_xml file read summary -notice(2): 3200 positions at timestep 0 -notice(2): 3200 masses -notice(2): 5 particle types -notice(2): 3000 bonds -notice(2): 2800 angles -notice(2): 3200 charges -notice(2): Group "all" created containing 3200 particles -run.py:008 | table = pair.table(width=pot_width) -run.py:011 | table.set_from_file('nhead', 'nhead', filename='/gpfs22/home/mooretc2/cer2cg/opt29/potentials/pot.nhead-nhead.txt') -notice(2): -- Neighborlist exclusion statistics -- : -notice(2): Particles with 2 exclusions : 400 -notice(2): Particles with 3 exclusions : 400 -notice(2): Particles with 4 exclusions : 2400 -notice(2): Neighbors excluded by diameter (slj) : no -notice(2): Neighbors excluded when in the same body: no -run.py:044 | table.set_from_file('ter2', '%s' % types[i], - filename='/home/mooretc2/cg-ffs/mapping0/FF6.2/ter2-%s.txt' - % (types[i])) -** starting run ** -Time 00:00:01 | Step 1000 / 1000 | TPS 616.421 | ETA 00:00:00 -Average TPS: 616.372 ---------- --- Cell list stats: -Dimension: 4, 4, 4 -n_min : 37 / n_max: 63 / n_avg: 50 --- Neighborlist stats: -20 normal updates / 4 forced updates / 0 dangerous updates -n_neigh_min: 126 / n_neigh_max: 203 / n_neigh_avg: 172.141 -shortest rebuild period: 3 -** run complete ** -** starting run ** -Time 00:00:02 | Step 2000 / 2000 | TPS 975.219 | ETA 00:00:00 -Average TPS: 975.186 ---------- --- Cell list stats: -Dimension: 4, 4, 4 -n_min : 40 / n_max: 62 / n_avg: 50 --- Neighborlist stats: -5 normal updates / 4 forced updates / 0 dangerous updates -n_neigh_min: 129 / n_neigh_max: 203 / n_neigh_avg: 172.216 -shortest rebuild period: 97 -** run complete ** -** starting run ** -Time 00:00:03 | Step 3000 / 3000 | TPS 991.506 | ETA 00:00:00 -Average TPS: 991.471 ---------- --- Cell list stats: -Dimension: 4, 4, 4 -n_min : 38 / n_max: 62 / n_avg: 50 --- Neighborlist stats: -3 normal updates / 4 forced updates / 0 dangerous updates -n_neigh_min: 129 / n_neigh_max: 201 / n_neigh_avg: 172.236 -shortest rebuild period: 99 -** run complete ** -** starting run ** -Time 00:00:04 | Step 4000 / 4000 | TPS 988.524 | ETA 00:00:00 -Average TPS: 988.491 ---------- --- Cell list stats: -Dimension: 4, 4, 4 -n_min : 39 / n_max: 64 / n_avg: 50 --- Neighborlist stats: -1 normal updates / 4 forced updates / 0 dangerous updates -n_neigh_min: 129 / n_neigh_max: 205 / n_neigh_avg: 172.385 -shortest rebuild period: 99 -** run complete ** -** starting run ** -Time 00:00:05 | Step 5000 / 5000 | TPS 981.124 | ETA 00:00:00 -Average TPS: 981.093 ---------- --- Cell list stats: -Dimension: 4, 4, 4 -n_min : 37 / n_max: 65 / n_avg: 50 --- Neighborlist stats: -5 normal updates / 4 forced updates / 0 dangerous updates -n_neigh_min: 132 / n_neigh_max: 205 / n_neigh_avg: 172.217 -shortest rebuild period: 99 -** run complete ** -** starting run ** -Time 00:00:06 | Step 6000 / 6000 | TPS 992.691 | ETA 00:00:00 -Average TPS: 992.658 ---------- --- Cell list stats: -Dimension: 4, 4, 4 -n_min : 38 / n_max: 64 / n_avg: 50 --- Neighborlist stats: -1 normal updates / 4 forced updates / 0 dangerous updates -n_neigh_min: 133 / n_neigh_max: 206 / n_neigh_avg: 172.21 -shortest rebuild period: 99 -** run complete ** -** starting run ** -Time 00:00:07 | Step 7000 / 7000 | TPS 994.834 | ETA 00:00:00 -Average TPS: 994.803 ---------- --- Cell list stats: -Dimension: 4, 4, 4 -n_min : 38 / n_max: 63 / n_avg: 50 --- Neighborlist stats: -0 normal updates / 4 forced updates / 0 dangerous updates -n_neigh_min: 132 / n_neigh_max: 203 / n_neigh_avg: 172.19 -shortest rebuild period: 100 -** run complete ** -** starting run ** -Time 00:00:08 | Step 8000 / 8000 | TPS 994.465 | ETA 00:00:00 -Average TPS: 994.431 ---------- --- Cell list stats: -Dimension: 4, 4, 4 -n_min : 39 / n_max: 64 / n_avg: 50 --- Neighborlist stats: -1 normal updates / 4 forced updates / 0 dangerous updates -n_neigh_min: 131 / n_neigh_max: 203 / n_neigh_avg: 172.146 -shortest rebuild period: 99 -** run complete ** -** starting run ** -Time 00:00:09 | Step 9000 / 9000 | TPS 995.774 | ETA 00:00:00 -Average TPS: 995.74 ---------- --- Cell list stats: -Dimension: 4, 4, 4 -n_min : 37 / n_max: 62 / n_avg: 50 --- Neighborlist stats: -0 normal updates / 4 forced updates / 0 dangerous updates -n_neigh_min: 131 / n_neigh_max: 206 / n_neigh_avg: 172.001 -shortest rebuild period: 100 -** run complete ** -** starting run ** -Time 00:00:10 | Step 10000 / 10000 | TPS 1091.96 | ETA 00:00:00 -Average TPS: 1091.92 ---------- --- Cell list stats: -Dimension: 4, 4, 4 -n_min : 37 / n_max: 64 / n_avg: 50 --- Neighborlist stats: -0 normal updates / 4 forced updates / 0 dangerous updates -n_neigh_min: 132 / n_neigh_max: 205 / n_neigh_avg: 172.016 -shortest rebuild period: 100 -** run complete ** -** starting run ** -Time 00:00:20 | Step 19940 / 20000 | TPS 993.984 | ETA 00:00:00 -Time 00:00:21 | Step 20000 / 20000 | TPS 1025.9 | ETA 00:00:00 -Average TPS: 994.166 ---------- --- Cell list stats: -Dimension: 4, 4, 4 -n_min : 38 / n_max: 65 / n_avg: 50 --- Neighborlist stats: -333 normal updates / 34 forced updates / 0 dangerous updates -n_neigh_min: 133 / n_neigh_max: 203 / n_neigh_avg: 171.482 -shortest rebuild period: 17 -** run complete ** -** starting run ** -Time 00:00:31 | Step 30390 / 120000 | TPS 1038.98 | ETA 00:01:26 -Time 00:00:41 | Step 41016 / 120000 | TPS 1062.53 | ETA 00:01:14 -Time 00:00:51 | Step 51754 / 120000 | TPS 1073.78 | ETA 00:01:03 -Time 00:01:01 | Step 62533 / 120000 | TPS 1077.82 | ETA 00:00:53 -Time 00:01:11 | Step 73355 / 120000 | TPS 1082.19 | ETA 00:00:43 -Time 00:01:21 | Step 84266 / 120000 | TPS 1091.06 | ETA 00:00:32 -Time 00:01:31 | Step 95191 / 120000 | TPS 1092.43 | ETA 00:00:22 -Time 00:01:41 | Step 105987 / 120000 | TPS 1079.55 | ETA 00:00:12 -Time 00:01:51 | Step 116848 / 120000 | TPS 1086.01 | ETA 00:00:02 -Time 00:01:53 | Step 120000 / 120000 | TPS 1088 | ETA 00:00:00 -Average TPS: 1076.41 ---------- --- Cell list stats: -Dimension: 5, 5, 3 -n_min : 35 / n_max: 53 / n_avg: 42.6667 --- Neighborlist stats: -3382 normal updates / 334 forced updates / 0 dangerous updates -n_neigh_min: 112 / n_neigh_max: 164 / n_neigh_avg: 137.025 -shortest rebuild period: 18 -** run complete ** -run.py:103 | run(3e6) -** starting run ** -Time 00:02:03 | Step 130629 / 3120000 | TPS 1062.86 | ETA 00:46:52 -Time 00:02:13 | Step 141356 / 3120000 | TPS 1072.63 | ETA 00:46:16 -Time 00:02:23 | Step 151942 / 3120000 | TPS 1058.54 | ETA 00:46:43 -Time 00:02:33 | Step 162596 / 3120000 | TPS 1065.33 | ETA 00:46:16 -Time 00:02:43 | Step 173373 / 3120000 | TPS 1077.61 | ETA 00:45:34 -Time 00:02:53 | Step 183954 / 3120000 | TPS 1058.07 | ETA 00:46:14 -Time 00:03:03 | Step 194596 / 3120000 | TPS 1064.19 | ETA 00:45:48 -Time 00:03:13 | Step 205315 / 3120000 | TPS 1071.87 | ETA 00:45:19 -Time 00:03:23 | Step 216060 / 3120000 | TPS 1074.43 | ETA 00:45:02 -Time 00:03:33 | Step 226756 / 3120000 | TPS 1069.6 | ETA 00:45:04 -Time 00:03:43 | Step 237414 / 3120000 | TPS 1065.72 | ETA 00:45:04 -Time 00:03:53 | Step 248205 / 3120000 | TPS 1079.04 | ETA 00:44:21 -Time 00:04:03 | Step 258997 / 3120000 | TPS 1079.11 | ETA 00:44:11 -Time 00:04:13 | Step 269697 / 3120000 | TPS 1069.91 | ETA 00:44:24 -Time 00:04:23 | Step 280554 / 3120000 | TPS 1085.65 | ETA 00:43:35 -Time 00:04:33 | Step 291329 / 3120000 | TPS 1077.47 | ETA 00:43:45 -Time 00:04:43 | Step 302001 / 3120000 | TPS 1065.24 | ETA 00:44:05 -Time 00:04:53 | Step 312873 / 3120000 | TPS 1087.14 | ETA 00:43:02 -Time 00:05:03 | Step 323715 / 3120000 | TPS 1084.15 | ETA 00:42:59 -Time 00:05:13 | Step 334502 / 3120000 | TPS 1078.66 | ETA 00:43:02 -Time 00:05:23 | Step 345275 / 3120000 | TPS 1077.2 | ETA 00:42:55 -Time 00:05:34 | Step 356001 / 3120000 | TPS 1070.5 | ETA 00:43:01 -Time 00:05:44 | Step 366715 / 3120000 | TPS 1071.38 | ETA 00:42:49 -Time 00:05:54 | Step 377585 / 3120000 | TPS 1087 | ETA 00:42:02 -Time 00:06:04 | Step 388394 / 3120000 | TPS 1080.83 | ETA 00:42:07 -Time 00:06:14 | Step 399161 / 3120000 | TPS 1076.69 | ETA 00:42:07 -Time 00:06:24 | Step 410062 / 3120000 | TPS 1090.05 | ETA 00:41:26 -Time 00:06:34 | Step 420882 / 3120000 | TPS 1081.93 | ETA 00:41:34 -Time 00:06:44 | Step 431477 / 3120000 | TPS 1059.48 | ETA 00:42:17 -Time 00:06:54 | Step 442321 / 3120000 | TPS 1084.4 | ETA 00:41:09 -Time 00:07:04 | Step 453110 / 3120000 | TPS 1078.81 | ETA 00:41:12 -Time 00:07:14 | Step 463922 / 3120000 | TPS 1081.2 | ETA 00:40:56 -Time 00:07:24 | Step 474707 / 3120000 | TPS 1078.42 | ETA 00:40:52 -Time 00:07:34 | Step 485549 / 3120000 | TPS 1084.12 | ETA 00:40:30 -Time 00:07:44 | Step 496254 / 3120000 | TPS 1070.39 | ETA 00:40:51 -Time 00:07:54 | Step 507071 / 3120000 | TPS 1081.65 | ETA 00:40:15 -Time 00:08:04 | Step 517957 / 3120000 | TPS 1088.52 | ETA 00:39:50 -Time 00:08:14 | Step 528781 / 3120000 | TPS 1082.38 | ETA 00:39:54 -Time 00:08:24 | Step 539626 / 3120000 | TPS 1084.33 | ETA 00:39:39 -Time 00:08:34 | Step 550446 / 3120000 | TPS 1081.95 | ETA 00:39:34 -Time 00:08:44 | Step 561164 / 3120000 | TPS 1071.79 | ETA 00:39:47 -Time 00:08:54 | Step 571891 / 3120000 | TPS 1072.63 | ETA 00:39:35 -Time 00:09:04 | Step 582740 / 3120000 | TPS 1084.86 | ETA 00:38:58 -Time 00:09:14 | Step 593443 / 3120000 | TPS 1070.29 | ETA 00:39:20 -Time 00:09:24 | Step 604169 / 3120000 | TPS 1072.56 | ETA 00:39:05 -Time 00:09:34 | Step 614960 / 3120000 | TPS 1078.94 | ETA 00:38:41 -Time 00:09:44 | Step 625769 / 3120000 | TPS 1080.8 | ETA 00:38:27 -Time 00:09:54 | Step 636537 / 3120000 | TPS 1076.68 | ETA 00:38:26 -Time 00:10:04 | Step 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-Time 00:12:34 | Step 808725 / 3120000 | TPS 1077.46 | ETA 00:35:45 -Time 00:12:44 | Step 819531 / 3120000 | TPS 1080.52 | ETA 00:35:29 -Time 00:12:54 | Step 830063 / 3120000 | TPS 1053.15 | ETA 00:36:14 -Time 00:13:04 | Step 840861 / 3120000 | TPS 1079.8 | ETA 00:35:10 -Time 00:13:14 | Step 851756 / 3120000 | TPS 1089.45 | ETA 00:34:42 -Time 00:13:24 | Step 862423 / 3120000 | TPS 1066.63 | ETA 00:35:16 -Time 00:13:34 | Step 873259 / 3120000 | TPS 1083.57 | ETA 00:34:33 -Time 00:13:44 | Step 884122 / 3120000 | TPS 1086.24 | ETA 00:34:18 -Time 00:13:54 | Step 895013 / 3120000 | TPS 1089 | ETA 00:34:03 -Time 00:14:04 | Step 905905 / 3120000 | TPS 1089.18 | ETA 00:33:52 -Time 00:14:14 | Step 916863 / 3120000 | TPS 1095.79 | ETA 00:33:30 -Time 00:14:24 | Step 927779 / 3120000 | TPS 1091.53 | ETA 00:33:28 -Time 00:14:34 | Step 938647 / 3120000 | TPS 1086.75 | ETA 00:33:27 -Time 00:14:44 | Step 949495 / 3120000 | TPS 1084.71 | ETA 00:33:20 -Time 00:14:54 | Step 960478 / 3120000 | TPS 1098.26 | ETA 00:32:46 -Time 00:15:04 | Step 971378 / 3120000 | TPS 1089.84 | ETA 00:32:51 -Time 00:15:14 | Step 982365 / 3120000 | TPS 1098.69 | ETA 00:32:25 -Time 00:15:24 | Step 993192 / 3120000 | TPS 1082.64 | ETA 00:32:44 -Time 00:15:34 | Step 1004057 / 3120000 | TPS 1086.45 | ETA 00:32:27 -Time 00:15:44 | Step 1014943 / 3120000 | TPS 1088.59 | ETA 00:32:13 -Time 00:15:54 | Step 1025903 / 3120000 | TPS 1096 | ETA 00:31:50 -Time 00:16:04 | Step 1036810 / 3120000 | TPS 1090.64 | ETA 00:31:50 -Time 00:16:14 | Step 1047707 / 3120000 | TPS 1089.68 | ETA 00:31:41 -Time 00:16:24 | Step 1058636 / 3120000 | TPS 1092.85 | ETA 00:31:26 -Time 00:16:34 | Step 1069577 / 3120000 | TPS 1094.1 | ETA 00:31:14 -Time 00:16:44 | Step 1080407 / 3120000 | TPS 1082.97 | ETA 00:31:23 -Time 00:16:54 | Step 1091340 / 3120000 | TPS 1093.23 | ETA 00:30:55 -Time 00:17:04 | Step 1102209 / 3120000 | TPS 1086.86 | ETA 00:30:56 -Time 00:17:14 | Step 1113154 / 3120000 | TPS 1094.47 | ETA 00:30:33 -Time 00:17:24 | Step 1124039 / 3120000 | TPS 1088.43 | ETA 00:30:33 -Time 00:17:34 | Step 1134963 / 3120000 | TPS 1092.39 | ETA 00:30:17 -Time 00:17:44 | Step 1145802 / 3120000 | TPS 1083.85 | ETA 00:30:21 -Time 00:17:54 | Step 1156711 / 3120000 | TPS 1090.89 | ETA 00:29:59 -Time 00:18:04 | Step 1167613 / 3120000 | TPS 1090.16 | ETA 00:29:50 -Time 00:18:14 | Step 1178529 / 3120000 | TPS 1091.58 | ETA 00:29:38 -Time 00:18:24 | Step 1189491 / 3120000 | TPS 1096.19 | ETA 00:29:21 -Time 00:18:34 | Step 1200484 / 3120000 | TPS 1099.25 | ETA 00:29:06 -Time 00:18:44 | Step 1211382 / 3120000 | TPS 1089.73 | ETA 00:29:11 -Time 00:18:54 | Step 1222312 / 3120000 | TPS 1092.94 | ETA 00:28:56 -Time 00:19:04 | Step 1233312 / 3120000 | TPS 1099.93 | ETA 00:28:35 -Time 00:19:14 | Step 1244078 / 3120000 | TPS 1076.53 | ETA 00:29:02 -Time 00:19:24 | Step 1255067 / 3120000 | TPS 1098.84 | ETA 00:28:17 -Time 00:19:34 | Step 1266031 / 3120000 | TPS 1096.4 | ETA 00:28:10 -Time 00:19:44 | Step 1276769 / 3120000 | TPS 1073.72 | ETA 00:28:36 -Time 00:19:54 | Step 1287769 / 3120000 | TPS 1099.98 | ETA 00:27:45 -Time 00:20:04 | Step 1298844 / 3120000 | TPS 1107.44 | ETA 00:27:24 -Time 00:20:14 | Step 1309743 / 3120000 | TPS 1089.82 | ETA 00:27:41 -Time 00:20:24 | Step 1320573 / 3120000 | TPS 1082.96 | ETA 00:27:41 -Time 00:20:34 | Step 1331632 / 3120000 | TPS 1105.85 | ETA 00:26:57 -Time 00:20:44 | Step 1342525 / 3120000 | TPS 1089.24 | ETA 00:27:11 -Time 00:20:54 | Step 1353413 / 3120000 | TPS 1088.78 | ETA 00:27:02 -Time 00:21:04 | Step 1364315 / 3120000 | TPS 1090.18 | ETA 00:26:50 -Time 00:21:14 | Step 1375128 / 3120000 | TPS 1081.25 | ETA 00:26:53 -Time 00:21:24 | Step 1385905 / 3120000 | TPS 1077.62 | ETA 00:26:49 -Time 00:21:34 | Step 1396780 / 3120000 | TPS 1087.47 | ETA 00:26:24 -Time 00:21:44 | Step 1407626 / 3120000 | TPS 1084.56 | ETA 00:26:18 -Time 00:21:54 | Step 1418563 / 3120000 | TPS 1093.62 | ETA 00:25:55 -Time 00:22:04 | Step 1429545 / 3120000 | TPS 1098.19 | ETA 00:25:39 -Time 00:22:14 | Step 1440558 / 3120000 | TPS 1101.28 | ETA 00:25:24 -Time 00:22:24 | Step 1451369 / 3120000 | TPS 1081.03 | ETA 00:25:43 -Time 00:22:34 | Step 1462360 / 3120000 | TPS 1099.09 | ETA 00:25:08 -Time 00:22:44 | Step 1473212 / 3120000 | TPS 1085.14 | ETA 00:25:17 -Time 00:22:54 | Step 1484132 / 3120000 | TPS 1091.96 | ETA 00:24:58 -Time 00:23:04 | Step 1495071 / 3120000 | TPS 1093.86 | ETA 00:24:45 -Time 00:23:14 | Step 1506010 / 3120000 | TPS 1093.87 | ETA 00:24:35 -Time 00:23:24 | Step 1516905 / 3120000 | TPS 1089.49 | ETA 00:24:31 -Time 00:23:34 | Step 1527653 / 3120000 | TPS 1074.77 | ETA 00:24:41 -Time 00:23:44 | Step 1538657 / 3120000 | TPS 1100.27 | ETA 00:23:57 -Time 00:23:54 | Step 1549498 / 3120000 | TPS 1084.1 | ETA 00:24:08 -Time 00:24:04 | Step 1560285 / 3120000 | TPS 1078.66 | ETA 00:24:05 -Time 00:24:14 | Step 1571308 / 3120000 | TPS 1102.26 | ETA 00:23:25 -Time 00:24:24 | Step 1582128 / 3120000 | TPS 1081.96 | ETA 00:23:41 -Time 00:24:34 | Step 1592964 / 3120000 | TPS 1083.54 | ETA 00:23:29 -Time 00:24:44 | Step 1603914 / 3120000 | TPS 1094.92 | ETA 00:23:04 -Time 00:24:54 | Step 1614850 / 3120000 | TPS 1093.55 | ETA 00:22:56 -Time 00:25:04 | Step 1625729 / 3120000 | TPS 1087.87 | ETA 00:22:53 -Time 00:25:14 | Step 1636713 / 3120000 | TPS 1098.38 | ETA 00:22:30 -Time 00:25:24 | Step 1647546 / 3120000 | TPS 1083.29 | ETA 00:22:39 -Time 00:25:34 | Step 1658232 / 3120000 | TPS 1068.52 | ETA 00:22:48 -Time 00:25:44 | Step 1669050 / 3120000 | TPS 1081.77 | ETA 00:22:21 -Time 00:25:54 | Step 1679948 / 3120000 | TPS 1089.72 | ETA 00:22:01 -Time 00:26:04 | Step 1690676 / 3120000 | TPS 1072.71 | ETA 00:22:12 -Time 00:26:14 | Step 1701599 / 3120000 | TPS 1092.27 | ETA 00:21:38 -Time 00:26:24 | Step 1712504 / 3120000 | TPS 1090.46 | ETA 00:21:30 -Time 00:26:34 | Step 1723382 / 3120000 | TPS 1087.8 | ETA 00:21:23 -Time 00:26:44 | Step 1734329 / 3120000 | TPS 1094.64 | ETA 00:21:05 -Time 00:26:54 | Step 1745246 / 3120000 | TPS 1091.62 | ETA 00:20:59 -Time 00:27:04 | Step 1756104 / 3120000 | TPS 1085.72 | ETA 00:20:56 -Time 00:27:14 | Step 1766984 / 3120000 | TPS 1087.92 | ETA 00:20:43 -Time 00:27:24 | Step 1777971 / 3120000 | TPS 1098.69 | ETA 00:20:21 -Time 00:27:34 | Step 1788757 / 3120000 | TPS 1078.58 | ETA 00:20:34 -Time 00:27:44 | Step 1799596 / 3120000 | TPS 1083.74 | ETA 00:20:18 -Time 00:27:54 | Step 1810464 / 3120000 | TPS 1086.72 | ETA 00:20:05 -Time 00:28:04 | Step 1821348 / 3120000 | TPS 1088.38 | ETA 00:19:53 -Time 00:28:14 | Step 1832238 / 3120000 | TPS 1088.99 | ETA 00:19:42 -Time 00:28:24 | Step 1843192 / 3120000 | TPS 1095.32 | ETA 00:19:25 -Time 00:28:34 | Step 1854131 / 3120000 | TPS 1093.75 | ETA 00:19:17 -Time 00:28:44 | Step 1865013 / 3120000 | TPS 1088.16 | ETA 00:19:13 -Time 00:28:54 | Step 1875970 / 3120000 | TPS 1095.61 | ETA 00:18:55 -Time 00:29:04 | Step 1886834 / 3120000 | TPS 1086.33 | ETA 00:18:55 -Time 00:29:14 | Step 1897786 / 3120000 | TPS 1095.11 | ETA 00:18:36 -Time 00:29:24 | Step 1908746 / 3120000 | TPS 1095.92 | ETA 00:18:25 -Time 00:29:34 | Step 1919719 / 3120000 | TPS 1097.24 | ETA 00:18:13 -Time 00:29:44 | Step 1930615 / 3120000 | TPS 1089.57 | ETA 00:18:11 -Time 00:29:54 | Step 1941621 / 3120000 | TPS 1100.56 | ETA 00:17:50 -Time 00:30:04 | Step 1952574 / 3120000 | TPS 1095.24 | ETA 00:17:45 -Time 00:30:14 | Step 1963391 / 3120000 | TPS 1081.61 | ETA 00:17:49 -Time 00:30:24 | Step 1974312 / 3120000 | TPS 1092.05 | ETA 00:17:29 -Time 00:30:34 | Step 1985238 / 3120000 | TPS 1092.57 | ETA 00:17:18 -Time 00:30:44 | Step 1995976 / 3120000 | TPS 1073.76 | ETA 00:17:26 -Time 00:30:54 | Step 2006833 / 3120000 | TPS 1085.68 | ETA 00:17:05 -Time 00:31:04 | Step 2017767 / 3120000 | TPS 1093.36 | ETA 00:16:48 -Time 00:31:14 | Step 2028668 / 3120000 | TPS 1090.06 | ETA 00:16:41 -Time 00:31:24 | Step 2039569 / 3120000 | TPS 1089.94 | ETA 00:16:31 -Time 00:31:34 | Step 2050472 / 3120000 | TPS 1090.28 | ETA 00:16:20 -Time 00:31:44 | Step 2061150 / 3120000 | TPS 1067.77 | ETA 00:16:31 -Time 00:31:54 | Step 2072047 / 3120000 | TPS 1089.67 | ETA 00:16:01 -Time 00:32:04 | Step 2082952 / 3120000 | TPS 1090.45 | ETA 00:15:51 -Time 00:32:14 | Step 2093805 / 3120000 | TPS 1085.25 | ETA 00:15:45 -Time 00:32:24 | Step 2104622 / 3120000 | TPS 1081.68 | ETA 00:15:38 -Time 00:32:34 | Step 2115487 / 3120000 | TPS 1086.46 | ETA 00:15:24 -Time 00:32:44 | Step 2126210 / 3120000 | TPS 1072.23 | ETA 00:15:26 -Time 00:32:54 | Step 2137123 / 3120000 | TPS 1091.24 | ETA 00:15:00 -Time 00:33:04 | Step 2148066 / 3120000 | TPS 1094.29 | ETA 00:14:48 -Time 00:33:14 | Step 2158996 / 3120000 | TPS 1092.96 | ETA 00:14:39 -Time 00:33:24 | Step 2169852 / 3120000 | TPS 1085.56 | ETA 00:14:35 -Time 00:33:34 | Step 2180768 / 3120000 | TPS 1091.55 | ETA 00:14:20 -Time 00:33:44 | Step 2191697 / 3120000 | TPS 1092.82 | ETA 00:14:09 -Time 00:33:54 | Step 2202491 / 3120000 | TPS 1079.32 | ETA 00:14:10 -Time 00:34:04 | Step 2213346 / 3120000 | TPS 1085.47 | ETA 00:13:55 -Time 00:34:14 | Step 2224318 / 3120000 | TPS 1097.11 | ETA 00:13:36 -Time 00:34:24 | Step 2235187 / 3120000 | TPS 1086.86 | ETA 00:13:34 -Time 00:34:34 | Step 2246218 / 3120000 | TPS 1103.01 | ETA 00:13:12 -Time 00:34:44 | Step 2257088 / 3120000 | TPS 1086.95 | ETA 00:13:13 -Time 00:34:54 | Step 2267928 / 3120000 | TPS 1083.96 | ETA 00:13:06 -Time 00:35:04 | Step 2278823 / 3120000 | TPS 1089.49 | ETA 00:12:52 -Time 00:35:14 | Step 2289716 / 3120000 | TPS 1089.29 | ETA 00:12:42 -Time 00:35:24 | Step 2300544 / 3120000 | TPS 1082.76 | ETA 00:12:36 -Time 00:35:34 | Step 2311410 / 3120000 | TPS 1086.52 | ETA 00:12:24 -Time 00:35:44 | Step 2322341 / 3120000 | TPS 1093.09 | ETA 00:12:09 -Time 00:35:54 | Step 2333210 / 3120000 | TPS 1086.84 | ETA 00:12:03 -Time 00:36:04 | Step 2344028 / 3120000 | TPS 1081.74 | ETA 00:11:57 -Time 00:36:14 | Step 2354683 / 3120000 | TPS 1065.48 | ETA 00:11:58 -Time 00:36:24 | Step 2365610 / 3120000 | TPS 1092.63 | ETA 00:11:30 -Time 00:36:34 | Step 2376403 / 3120000 | TPS 1079.24 | ETA 00:11:29 -Time 00:36:44 | Step 2387340 / 3120000 | TPS 1093.62 | ETA 00:11:09 -Time 00:36:54 | Step 2398256 / 3120000 | TPS 1091.5 | ETA 00:11:01 -Time 00:37:04 | Step 2409182 / 3120000 | TPS 1092.59 | ETA 00:10:50 -Time 00:37:14 | Step 2420138 / 3120000 | TPS 1095.56 | ETA 00:10:38 -Time 00:37:24 | Step 2431035 / 3120000 | TPS 1089.68 | ETA 00:10:32 -Time 00:37:34 | Step 2441877 / 3120000 | TPS 1084.06 | ETA 00:10:25 -Time 00:37:44 | Step 2452655 / 3120000 | TPS 1077.73 | ETA 00:10:19 -Time 00:37:54 | Step 2463543 / 3120000 | TPS 1088.76 | ETA 00:10:02 -Time 00:38:04 | Step 2474442 / 3120000 | TPS 1089.89 | ETA 00:09:52 -Time 00:38:14 | Step 2485303 / 3120000 | TPS 1086.08 | ETA 00:09:44 -Time 00:38:24 | Step 2496210 / 3120000 | TPS 1090.7 | ETA 00:09:31 -Time 00:38:34 | Step 2507011 / 3120000 | TPS 1080.07 | ETA 00:09:27 -Time 00:38:44 | Step 2517889 / 3120000 | TPS 1087.76 | ETA 00:09:13 -Time 00:38:54 | Step 2528880 / 3120000 | TPS 1099.05 | ETA 00:08:57 -Time 00:39:04 | Step 2539700 / 3120000 | TPS 1081.99 | ETA 00:08:56 -Time 00:39:14 | Step 2550698 / 3120000 | TPS 1099.74 | ETA 00:08:37 -Time 00:39:24 | Step 2561660 / 3120000 | TPS 1096.18 | ETA 00:08:29 -Time 00:39:34 | Step 2572500 / 3120000 | TPS 1083.97 | ETA 00:08:25 -Time 00:39:44 | Step 2583400 / 3120000 | TPS 1090 | ETA 00:08:12 -Time 00:39:54 | Step 2594401 / 3120000 | TPS 1099.87 | ETA 00:07:57 -Time 00:40:04 | Step 2605286 / 3120000 | TPS 1088.49 | ETA 00:07:52 -Time 00:40:14 | Step 2616106 / 3120000 | TPS 1081.9 | ETA 00:07:45 -Time 00:40:24 | Step 2627167 / 3120000 | TPS 1106.04 | ETA 00:07:25 -Time 00:40:34 | Step 2638035 / 3120000 | TPS 1086.7 | ETA 00:07:23 -Time 00:40:44 | Step 2648948 / 3120000 | TPS 1091.29 | ETA 00:07:11 -Time 00:40:54 | Step 2659920 / 3120000 | TPS 1097.11 | ETA 00:06:59 -Time 00:41:04 | Step 2670866 / 3120000 | TPS 1094.56 | ETA 00:06:50 -Time 00:41:14 | Step 2681729 / 3120000 | TPS 1086.26 | ETA 00:06:43 -Time 00:41:24 | Step 2692580 / 3120000 | TPS 1085.08 | ETA 00:06:33 -Time 00:41:34 | Step 2703445 / 3120000 | TPS 1086.46 | ETA 00:06:23 -Time 00:41:44 | Step 2714317 / 3120000 | TPS 1087.17 | ETA 00:06:13 -Time 00:41:54 | Step 2725257 / 3120000 | TPS 1093.94 | ETA 00:06:00 -Time 00:42:04 | Step 2736238 / 3120000 | TPS 1098.05 | ETA 00:05:49 -Time 00:42:14 | Step 2747120 / 3120000 | TPS 1088.11 | ETA 00:05:42 -Time 00:42:24 | Step 2758086 / 3120000 | TPS 1096.56 | ETA 00:05:30 -Time 00:42:34 | Step 2769047 / 3120000 | TPS 1096.01 | ETA 00:05:20 -Time 00:42:44 | Step 2779803 / 3120000 | TPS 1075.6 | ETA 00:05:16 -Time 00:42:54 | Step 2790751 / 3120000 | TPS 1094.7 | ETA 00:05:00 -Time 00:43:04 | Step 2801772 / 3120000 | TPS 1102.08 | ETA 00:04:48 -Time 00:43:14 | Step 2812698 / 3120000 | TPS 1092.59 | ETA 00:04:41 -Time 00:43:24 | Step 2823566 / 3120000 | TPS 1086.76 | ETA 00:04:32 -Time 00:43:34 | Step 2834517 / 3120000 | TPS 1095.09 | ETA 00:04:20 -Time 00:43:44 | Step 2845377 / 3120000 | TPS 1085.99 | ETA 00:04:12 -Time 00:43:54 | Step 2856271 / 3120000 | TPS 1089.4 | ETA 00:04:02 -Time 00:44:04 | Step 2867221 / 3120000 | TPS 1094.99 | ETA 00:03:50 -Time 00:44:14 | Step 2878163 / 3120000 | TPS 1094.15 | ETA 00:03:41 -Time 00:44:24 | Step 2889147 / 3120000 | TPS 1098.33 | ETA 00:03:30 -Time 00:44:34 | Step 2900201 / 3120000 | TPS 1105.33 | ETA 00:03:18 -Time 00:44:44 | Step 2911091 / 3120000 | TPS 1088.91 | ETA 00:03:11 -Time 00:44:54 | Step 2922040 / 3120000 | TPS 1094.9 | ETA 00:03:00 -Time 00:45:04 | Step 2933023 / 3120000 | TPS 1098.29 | ETA 00:02:50 -Time 00:45:14 | Step 2943947 / 3120000 | TPS 1092.37 | ETA 00:02:41 -Time 00:45:24 | Step 2954929 / 3120000 | TPS 1098.18 | ETA 00:02:30 -Time 00:45:34 | Step 2965945 / 3120000 | TPS 1101.59 | ETA 00:02:19 -Time 00:45:44 | Step 2976862 / 3120000 | TPS 1091.63 | ETA 00:02:11 -Time 00:45:54 | Step 2987815 / 3120000 | TPS 1095.24 | ETA 00:02:00 -Time 00:46:04 | Step 2998821 / 3120000 | TPS 1100.54 | ETA 00:01:50 -Time 00:46:14 | Step 3009855 / 3120000 | TPS 1103.2 | ETA 00:01:39 -Time 00:46:24 | Step 3020767 / 3120000 | TPS 1091.14 | ETA 00:01:30 -Time 00:46:34 | Step 3031807 / 3120000 | TPS 1103.96 | ETA 00:01:19 -Time 00:46:44 | Step 3042751 / 3120000 | TPS 1094.33 | ETA 00:01:10 -Time 00:46:54 | Step 3053665 / 3120000 | TPS 1091.34 | ETA 00:01:00 -Time 00:47:04 | Step 3064717 / 3120000 | TPS 1105.19 | ETA 00:00:50 -Time 00:47:14 | Step 3075701 / 3120000 | TPS 1098.33 | ETA 00:00:40 -Time 00:47:24 | Step 3086509 / 3120000 | TPS 1080.79 | ETA 00:00:30 -Time 00:47:34 | Step 3097523 / 3120000 | TPS 1101.36 | ETA 00:00:20 -Time 00:47:44 | Step 3108424 / 3120000 | TPS 1090.06 | ETA 00:00:10 -Time 00:47:54 | Step 3119392 / 3120000 | TPS 1096.69 | ETA 00:00:00 -Time 00:47:54 | Step 3120000 / 3120000 | TPS 1118.21 | ETA 00:00:00 -Average TPS: 1086.68 ---------- --- Cell list stats: -Dimension: 5, 6, 2 -n_min : 43 / n_max: 62 / n_avg: 53.3333 --- Neighborlist stats: -101420 normal updates / 10000 forced updates / 0 dangerous updates -n_neigh_min: 113 / n_neigh_max: 159 / n_neigh_avg: 136.501 -shortest rebuild period: 18 -** run complete ** -run.py:105 | output_xml = dump.xml() -run.py:106 | output_xml.set_params(all=True) -run.py:107 | output_xml.write(filename="final.hoomdxml") diff --git a/msibi/utils/reference/state0/query.dcd b/msibi/utils/reference/state0/query.dcd deleted file mode 100644 index dbfec96f..00000000 Binary files a/msibi/utils/reference/state0/query.dcd and /dev/null differ diff --git a/msibi/utils/reference/state0/sys.hoomdxml b/msibi/utils/reference/state0/sys.hoomdxml deleted file mode 100644 index f3dfbc49..00000000 --- a/msibi/utils/reference/state0/sys.hoomdxml +++ /dev/null @@ -1,15156 +0,0 @@ - - - - - --4.67234659195 -3.76251578331 -2.04271936417 --4.58277463913 -3.8032989502 -1.51096093655 --4.69028615952 -3.87467312813 -0.853909432888 --4.65422534943 -3.69872641563 -0.287977963686 --4.70620203018 -3.78789591789 0.335605204105 --4.72083950043 -3.94082689285 0.962523281574 --4.58379602432 -4.32169818878 1.45839726925 --4.54141807556 -4.60636711121 2.07186841965 --4.56388998032 -5.02027988434 2.3933699131 --5.36255168915 -3.01195788383 -1.8032951355 --5.44553995132 -2.93300962448 -1.29018843174 --5.41751194 -3.06587719917 -0.624754369259 --5.31993865967 -2.87828230858 -0.0811521112919 --5.04980278015 -2.97415566444 0.419095605612 --5.16989850998 -3.05041193962 1.00348258018 --5.03748321533 -3.29735302925 1.57036304474 --5.02939319611 -3.64516115189 2.0592508316 --5.02027988434 -4.10750007629 2.3933699131 --4.15724515915 -1.6075283289 -2.0404253006 --4.18257570267 -1.51952636242 -1.46929633617 --4.46067285538 -1.69609117508 -0.875520288944 --4.38712358475 -1.80778968334 -0.239818185568 --4.38778781891 -1.9414627552 0.346968472004 --4.53126764297 -2.15623283386 0.901276409626 --4.53984451294 -2.42365336418 1.50537002087 --4.6377286911 -2.79050183296 2.04821586609 --4.56388998032 -3.19472002983 2.3933699131 --4.81740474701 -1.03822803497 -2.01769566536 --4.97759056091 -0.957083523273 -1.50383996964 --5.16451835632 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integrate.bdnvt(group=all, T=T_final) -integrate.mode_standard(dt=0.001) - - -run(5000) -output_dcd = dump.dcd(filename="query.dcd", period=1e3, overwrite=True) -run(50000) - -output_xml = dump.xml() -output_xml.set_params(all=True) -output_xml.write(filename="final.xml") diff --git a/msibi/utils/reference/state1/query.dcd b/msibi/utils/reference/state1/query.dcd deleted file mode 100644 index dbfec96f..00000000 Binary files a/msibi/utils/reference/state1/query.dcd and /dev/null differ diff --git a/msibi/utils/reference/state1/sys.hoomdxml b/msibi/utils/reference/state1/sys.hoomdxml deleted file mode 100644 index f3dfbc49..00000000 --- a/msibi/utils/reference/state1/sys.hoomdxml +++ /dev/null @@ -1,15156 +0,0 @@ - - - - - --4.67234659195 -3.76251578331 -2.04271936417 --4.58277463913 -3.8032989502 -1.51096093655 --4.69028615952 -3.87467312813 -0.853909432888 --4.65422534943 -3.69872641563 -0.287977963686 --4.70620203018 -3.78789591789 0.335605204105 --4.72083950043 -3.94082689285 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100644 --- a/msibi/utils/smoothing.py +++ b/msibi/utils/smoothing.py @@ -1,67 +1,50 @@ -############################################################################## -# MSIBI: A package for optimizing coarse-grained force fields using multistate -# iterative Boltzmann inversion. -# Copyright (c) 2017 Vanderbilt University and the Authors -# -# Authors: Christoph Klein, Timothy C. Moore -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files, to deal -# in MSIBI without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# # copies of MSIBI, and to permit persons to whom MSIBI is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of MSIBI. -# -# MSIBI IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH MSIBI OR THE USE OR OTHER DEALINGS ALONG WITH -# MSIBI. -# -# You should have received a copy of the MIT license. -# If not, see . -############################################################################## - -from __future__ import division - from math import factorial import numpy as np -def savitzky_golay(y, window_size, order, deriv=0, rate=1): - """ +def savitzky_golay( + y: np.ndarray, + window_size: int, + order: int, + deriv: int = 0, +) -> np.ndarray: + """Smoothing filter used on distributions and potentials. Parameters ---------- - y: - window_size: - order: - deriv: - rate: + y: 1D array-like, required + The data sequence to be smoothed. + window_size : int, required + The size of the smoothing window to use; must be an odd number. + order: int, required + The polynomial order used by the smoothing filter. + deriv: int, optional, defualt 0 + The order of the derivative to compute. Returns ------- + 1D array-like + Smoothed array of y after passing through the filter """ if not (isinstance(window_size, int) and isinstance(order, int)): raise ValueError("window_size and order must be of type int") if window_size % 2 != 1 or window_size < 1: - raise TypeError('window_size must be a positive odd number') + raise TypeError("window_size must be a positive odd number") if window_size < order + 2: - raise TypeError('window_size is too small for the polynomials order') + raise TypeError("window_size is too small for the polynomials order") - order_range = range(order+1) + order_range = range(order + 1) half_window = (window_size - 1) // 2 - b = np.mat([[k**i for i in order_range] for k in range(-half_window, - half_window +1)]) - m = np.linalg.pinv(b).A[deriv] * rate**deriv * factorial(deriv) - firstvals = y[0] - np.abs(y[1:half_window+1][::-1] - y[0]) - lastvals = y[-1] + np.abs(y[-half_window-1:-1][::-1] - y[-1]) + b = np.mat( + [ + [k**i for i in order_range] + for k in range(-half_window, half_window + 1) + ] + ) + m = np.linalg.pinv(b).A[deriv] * 1**deriv * factorial(deriv) + firstvals = y[0] - np.abs(y[1 : half_window + 1][::-1] - y[0]) + lastvals = y[-1] + np.abs(y[-half_window - 1 : -1][::-1] - y[-1]) y = np.concatenate((firstvals, y, lastvals)) - return np.convolve(m[::-1], y, mode='valid') + return np.convolve(m[::-1], y, mode="valid") diff --git a/msibi/utils/sorting.py b/msibi/utils/sorting.py new file mode 100644 index 00000000..94ae70a5 --- /dev/null +++ b/msibi/utils/sorting.py @@ -0,0 +1,13 @@ +"""mBuild sorting utilities.""" + +import re + + +def _atoi(text): + """Convert string digit to int.""" + return int(text) if text.isdigit() else text + + +def natural_sort(text): + """Break apart a string containing letters and digits.""" + return [_atoi(a) for a in re.split(r"(\d+)", text)] diff --git a/msibi/workers.py b/msibi/workers.py deleted file mode 100644 index 8969f9ab..00000000 --- a/msibi/workers.py +++ /dev/null @@ -1,119 +0,0 @@ -############################################################################## -# MSIBI: A package for optimizing coarse-grained force fields using multistate -# iterative Boltzmann inversion. -# Copyright (c) 2017 Vanderbilt University and the Authors -# -# Authors: Christoph Klein, Timothy C. Moore -# Contributors: Davy Yue -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files, to deal -# in MSIBI without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# # copies of MSIBI, and to permit persons to whom MSIBI is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of MSIBI. -# -# MSIBI IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH MSIBI OR THE USE OR OTHER DEALINGS ALONG WITH -# MSIBI. -# -# You should have received a copy of the MIT license. -# If not, see . -############################################################################## - -from __future__ import print_function, division - -from distutils.spawn import find_executable -import itertools -import logging -from math import ceil -from multiprocessing import cpu_count -from multiprocessing.dummy import Pool -import os -from subprocess import Popen - -from msibi.utils.general import backup_file -from msibi.utils.exceptions import UnsupportedEngine - -logging.basicConfig(level=logging.DEBUG, format='[%(levelname)s] %(message)s') - - -def run_query_simulations(states, engine='hoomd'): - """Run all query simulations for a single iteration. """ - - # Gather hardware info. - gpus = _get_gpu_info() - if gpus is None: - n_procs = cpu_count() - gpus = [] - logging.info("Launching {n_procs} CPU threads...".format(**locals())) - else: - n_procs = len(gpus) - logging.info("Launching {n_procs} GPU threads...".format(**locals())) - - if engine.lower() == 'hoomd': - worker = _hoomd_worker - else: - raise UnsupportedEngine(engine) - - n_states = len(states) - worker_args = zip(states, range(n_states), itertools.repeat(gpus)) - chunk_size = ceil(n_states / n_procs) - - pool = Pool(n_procs) - pool.imap(worker, worker_args, chunk_size) - pool.close() - pool.join() - - -def _hoomd_worker(args): - """Worker for managing a single HOOMD-blue simulation. """ - - state, idx, gpus = args - log_file = os.path.join(state.state_dir, 'log.txt') - err_file = os.path.join(state.state_dir, 'err.txt') - - if state.HOOMD_VERSION == 1: - executable = 'hoomd' - elif state.HOOMD_VERSION == 2: - executable = 'python' - with open(log_file, 'w') as log, open(err_file, 'w') as err: - if gpus: - card = gpus[idx % len(gpus)] - cmds = [executable, 'run.py', '--gpu={card}'.format(**locals())] - else: - logging.info(' Running state {state.name} on CPU'.format(**locals())) - cmds = [executable, 'run.py'] - - proc = Popen(cmds, cwd=state.state_dir, stdout=log, stderr=err, - universal_newlines=True) - logging.info(" Launched HOOMD in {state.state_dir}".format(**locals())) - proc.communicate() - logging.info(" Finished in {state.state_dir}.".format(**locals())) - _post_query(state) - -def _post_query(state): - """Reload the query trajectory and make backups. """ - - state.reload_query_trajectory() - backup_file(os.path.join(state.state_dir, 'log.txt')) - backup_file(os.path.join(state.state_dir, 'err.txt')) - if state.backup_trajectory: - backup_file(state.traj_path) - -def _get_gpu_info(): - """ """ - nvidia_smi = find_executable('nvidia-smi') - if not nvidia_smi: - return - else: - gpus = [line.split()[1].replace(':', '') for - line in os.popen('nvidia-smi -L').readlines()] - return gpus diff --git a/requirements.txt b/requirements.txt deleted file mode 100644 index f63988be..00000000 --- a/requirements.txt +++ /dev/null @@ -1,3 +0,0 @@ -numpy -six -networkx diff --git a/setup.py b/setup.py index 760d033d..acd5d407 100644 --- a/setup.py +++ b/setup.py @@ -1,20 +1,20 @@ -""""MSIBI: A package for optimizing coarse-grained force fields using multistate +""" "MSIBI: A package for optimizing coarse-grained force fields using multistate iterative Boltzmann inversion. """ -from setuptools import setup -from setuptools.command.test import test as TestCommand +import os import sys -try: - import mdtraj -except ImportError: - print('Building and running msibi requires mdtraj. See ' - 'http://mdtraj.org/latest/installation.html for help!') - sys.exit(1) +from setuptools import find_packages, setup +from setuptools.command.test import test as TestCommand -requirements = [line.strip() for line in open('requirements.txt').readlines()] +NAME = "msibi" +# Load the package's __version__.py module as a dictionary. +here = os.path.abspath(os.path.dirname(__file__)) +about = {} +with open(os.path.join(here, NAME, "__version__.py")) as f: + exec(f.read(), about) class PyTest(TestCommand): @@ -25,21 +25,26 @@ def finalize_options(self): def run_tests(self): import pytest - errcode = pytest.main(['msibi']) + + errcode = pytest.main(["msibi"]) sys.exit(errcode) -setup(name='msibi', - version='0.1', - description='', - url='http://github.com/mosdef-hub/misibi', - author='Christoph Klein, Timothy C. Moore', - author_email='christoph.klein@vanderbilt.edu, timothy.c.moore@vanderbilt.edu', - license='MIT', - packages=['msibi'], - install_requires=requirements, - zip_safe=False, - test_suite='tests', - cmdclass={'test': PyTest}, - extras_require={'utils': ['pytest']}, +setup( + name=NAME, + version=about["__version__"], + description=( + "A package for optimizing coarse-grained force fields using " + + "multistate iterative Boltzmann inversion." + ), + url="http://github.com/mosdef-hub/msibi", + author="Chris Jones", + author_email=("chrisjones4@u.boisestate.edu"), + packages=find_packages(exclude=("tests", "docs")), + package_data={"msibi": ["msibi/**"]}, + license="MIT", + zip_safe=False, + test_suite="tests", + cmdclass={"test": PyTest}, + extras_require={"utils": ["pytest"]}, )