├── .gitignore ├── .travis.yml ├── LICENSE ├── MANIFEST.in ├── PyContact ├── .gitignore ├── __init__.py ├── core │ ├── Biochemistry.py │ ├── ContactAnalyzer.py │ ├── ContactFilters.py │ ├── DataHandler.py │ ├── LoadConfiguration.py │ ├── LogPool.py │ ├── Scripting.py │ ├── __init__.py │ └── multi_trajectory.py ├── cy_modules │ ├── __init__.py │ ├── cy_gridsearch.pyx │ └── src │ │ ├── ResizeArray.h │ │ ├── gridsearch.C │ │ └── vmdstream.h ├── db │ ├── DbReader.py │ ├── __init__.py │ ├── aa.db │ └── aminoacids.sql ├── exampleData │ ├── __init__.py │ ├── datafiles.py │ ├── defaultsession │ ├── defaultsession_py3 │ ├── md.tpr │ ├── md_noPBC.xtc │ ├── rpn11_ubq.dcd │ └── rpn11_ubq.psf ├── gui │ ├── Canvas.py │ ├── DetailWidget.py │ ├── Dialogues.py │ ├── ErrorBox.py │ ├── ErrorMessages.py │ ├── ExportTabWidget.py │ ├── HelpButton.py │ ├── LabelView.py │ ├── MainQtGui.py │ ├── MainQtGui.ui │ ├── MainWindow.py │ ├── Plotters.py │ ├── Preferences.py │ ├── Preferences.ui │ ├── SasaWidgets.py │ ├── Statistics.py │ ├── VMDControlPanel.py │ ├── __init__.py │ ├── detail.ui │ ├── detail_ui.py │ ├── remote_ctl.tcl │ ├── sasa.ui │ ├── sasa_gui.py │ ├── statistics.ui │ └── statistics_ui.py └── pycontact.py ├── README.md ├── examples └── automation.py ├── setup.cfg ├── setup.py ├── testing ├── BestPractice.txt ├── check.py ├── contact2text.py ├── cython │ ├── ResizeArray.h │ ├── gridsearch.C │ ├── setup.py │ ├── vmd │ │ ├── a.out │ │ ├── remote_ctl.tcl │ │ ├── setup.py │ │ ├── vmd_wrapper.cpp │ │ ├── wrap_vmd.c │ │ ├── wrap_vmd.cpp │ │ └── wrap_vmd.pyx │ ├── wrap.c │ ├── wrap.cpp │ ├── wrap.pyx │ ├── wrap_cython.py │ └── wrap_vmd.cpp ├── pca.py ├── profiling.py └── tableview.py └── tests ├── __init__.py ├── map_animate.py └── test_basic.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maxscheurer/pycontact/HEAD/.gitignore -------------------------------------------------------------------------------- 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