CodeEntropy.FunctionCollection.EntropyFunctions.compute_topographical_entropy_AEM

CodeEntropy.FunctionCollection.EntropyFunctions.compute_topographical_entropy_AEM(arg_hostDataContainer, arg_selector='all', arg_outFile=None, arg_verbose=3)[source]

Compute entropy by Adaptive Enumeration Method (AEM) for a CodeEntropy.ClassCollection.DataContainer.DataContainer system. This method deals with each dihedral in a conformational entity on an individual basis. After that it coalesces the state vectors of each dihedral in the conformational entity to help compute entropy using p-logP formulation. This function computes the total entropy from all residue in the base molecule.

Parameters:

  • arg_hostDataContainer (CodeEntropy.ClassCollection.DataContainer.DataContainer) – Data Container for CodeEntropy

  • arg_outFile (str, optional, default: None) – Path to a output file output is written via append mode if it is not None.

  • arg_selector (str, optional, default: “all”) – Selection string for MDanalysis.Universe.select_atoms.

  • arg_verbose (int, optional, default: 3) – Verbose level from 1-5

Returns:

totalTopogEntropySC – Topog. Entropy (AEM)

Return type:

float