CodeEntropy.FunctionCollection.EntropyFunctions.compute_topographical_entropy1_SC

CodeEntropy.FunctionCollection.EntropyFunctions.compute_topographical_entropy1_SC(arg_hostDataContainer, arg_selector='all', arg_outFile=None, arg_verbose=3)[source]

A function that computes the entropy over the states acquired by the a residue in terms of the states acquired by its dihedrals by also accounting for their correlated motions for a CodeEntropy.ClassCollection.DataContainer.DataContainer system. A residue is depicted as a vector of length N_d where N_d is the number of dihedrals. Each dihedral is represented using an integer which is a decimal equivalent of its state of some order Q which is represented by a binary vector of that size. At each time frame, a vector of integers of size N_d is stored and it stores that time frame uniquely. All the different states acquired are then used to compute the entropy using p-logP.

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 – Total SideChain Topog. Entropy

Return type:

float