api.rst

API Documentation

MDAnalysis Helper

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   :toctree: autosummary

   CodeEntropy.IO.MDAUniverseHelper.new_U_select_frame
   CodeEntropy.IO.MDAUniverseHelper.new_U_select_atom
   CodeEntropy.IO.MDAUniverseHelper.write_universe
   CodeEntropy.IO.MDAUniverseHelper.read_universe

Solute

Import Data

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   :toctree: autosummary

   CodeEntropy.ClassCollection.DataContainer.DataContainer

Solute Entropy Calculation

Whole Molecule Level

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   CodeEntropy.FunctionCollection.EntropyFunctions.compute_entropy_whole_molecule_level

Residue Level

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   CodeEntropy.FunctionCollection.EntropyFunctions.compute_entropy_residue_level

United-Atom Level

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   CodeEntropy.FunctionCollection.EntropyFunctions.compute_entropy_UA_level
   CodeEntropy.FunctionCollection.EntropyFunctions.compute_entropy_UA_level_multiprocess

Topographical Level

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   :toctree: autosummary

   CodeEntropy.FunctionCollection.EntropyFunctions.compute_topographical_entropy0_SC
   CodeEntropy.FunctionCollection.EntropyFunctions.compute_topographical_entropy0_BB
   CodeEntropy.FunctionCollection.EntropyFunctions.compute_topographical_entropy1_SC
   CodeEntropy.FunctionCollection.EntropyFunctions.compute_topographical_entropy1_BB
   CodeEntropy.FunctionCollection.EntropyFunctions.compute_topographical_entropy_AEM

Solvent

Import Data

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   :toctree: autosummary

   CodeEntropy.ClassCollection.PoseidonClass.Poseidon
   CodeEntropy.ClassCollection.PoseidonClass.Poseidon_mp

Run Analysis

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   CodeEntropy.ClassCollection.PoseidonClass.Poseidon.run_analysis
   CodeEntropy.ClassCollection.PoseidonClass.Poseidon_mp.run_analysis