CODE_OF_CONDUCT.md
LICENSE
MANIFEST.in
README.md
setup.cfg
setup.py
versioneer.py
CodeEntropy/CodeEntropy.py
CodeEntropy/ReadFTCMatrix.py
CodeEntropy/__init__.py
CodeEntropy/_version.py
CodeEntropy.egg-info/PKG-INFO
CodeEntropy.egg-info/SOURCES.txt
CodeEntropy.egg-info/dependency_links.txt
CodeEntropy.egg-info/not-zip-safe
CodeEntropy.egg-info/requires.txt
CodeEntropy.egg-info/top_level.txt
CodeEntropy/ClassCollection/BeadClasses.py
CodeEntropy/ClassCollection/BondStructs.py
CodeEntropy/ClassCollection/ConformationEntity.py
CodeEntropy/ClassCollection/CustomDataTypes.py
CodeEntropy/ClassCollection/DataContainer.py
CodeEntropy/ClassCollection/Exceptions.py
CodeEntropy/ClassCollection/ModeClasses.py
CodeEntropy/ClassCollection/MolecularBlock.py
CodeEntropy/ClassCollection/PoseidonClass.py
CodeEntropy/ClassCollection/__init__.py
CodeEntropy/FunctionCollection/CustomFunctions.py
CodeEntropy/FunctionCollection/EntropyFunctions.py
CodeEntropy/FunctionCollection/GeometricFunctions.py
CodeEntropy/FunctionCollection/UnitsAndConversions.py
CodeEntropy/FunctionCollection/Utils.py
CodeEntropy/FunctionCollection/__init__.py
CodeEntropy/IO/MDAUniverseHelper.py
CodeEntropy/IO/WriteFTCMatrix.py
CodeEntropy/IO/WriteForces.py
CodeEntropy/IO/Writer.py
CodeEntropy/IO/__init__.py
CodeEntropy/Trajectory/TrajectoryConstants.py
CodeEntropy/Trajectory/TrajectoryFrame.py
CodeEntropy/Trajectory/__init__.py
CodeEntropy/data/README.md
CodeEntropy/data/look_and_say.dat
CodeEntropy/poseidon/__init__.py
CodeEntropy/poseidon/analysis/EECalculation.py
CodeEntropy/poseidon/analysis/__init__.py
CodeEntropy/poseidon/analysis/classes.py
CodeEntropy/poseidon/analysis/helper.py
CodeEntropy/poseidon/analysis/populateClasses.py
CodeEntropy/poseidon/analysis/populateEE.py
CodeEntropy/poseidon/extractData/HBRAD.py
CodeEntropy/poseidon/extractData/__init__.py
CodeEntropy/poseidon/extractData/dihedrals.py
CodeEntropy/poseidon/extractData/forceTorques.py
CodeEntropy/poseidon/extractData/generalFunctions.py
CodeEntropy/poseidon/extractData/mainClass.py
CodeEntropy/poseidon/extractData/nearestNonlike2.py
CodeEntropy/poseidon/extractData/outputFiles.py
CodeEntropy/poseidon/extractData/readFiles.py
CodeEntropy/tests/__init__.py
CodeEntropy/tests/assert.py
CodeEntropy/tests/test_CodeEntropy.py
CodeEntropy/tests/test_main.py
CodeEntropy/tests/test_poseidon.py
CodeEntropy/tests/data/1AKI_ws.tpr
CodeEntropy/tests/data/1AKI_ws.trr
CodeEntropy/tests/data/Atom_level_res_data.csv
CodeEntropy/tests/data/md_A4_dna.tpr
CodeEntropy/tests/data/md_A4_dna_xf.trr
CodeEntropy/tests/data/poseidon_example.prmtop
CodeEntropy/tests/data/poseidon_example.trr
CodeEntropy/tests/data/resid_contact_matrix_atomLevel.csv
CodeEntropy/tests/data/resid_contact_matrix_residLevel_resname.csv
CodeEntropy/tests/data/soluteVariables10.0EE_atomLevel.csv
CodeEntropy/tests/data/soluteVariables10.0EE_moleculeLevel.csv
CodeEntropy/tests/data/soluteVariables10.0EE_residLevel_resname.csv
CodeEntropy/tests/data/soluteVariables10.0EE_soluteContacts.csv
CodeEntropy/tests/data/solventVariables10.0EE_atomLevel.csv
CodeEntropy/tests/data/solventVariables10.0EE_moleculeLevel.csv
CodeEntropy/tests/data/solventVariables10.0EE_residLevel_resname.csv
CodeEntropy/tests/data/solventVariables10.0EE_soluteContacts.csv
scripts/CodeEntropyPoseidon