CodeEntropy.FunctionCollection.EntropyFunctions.compute_topographical_entropy1_BB

CodeEntropy.FunctionCollection.EntropyFunctions.compute_topographical_entropy1_BB(arg_hostDataContainer, arg_selector='all', arg_outFile=None, arg_verbose=3)[source]

A function that computes the entropy over the states acquired collectively by the heavy BB dihedrals in a protein by also accounting for their correlated motions for a CodeEntropy.ClassCollection.DataContainer.DataContainer system. A protein’s colleciton of BB diheds is depicted as a vector of length N_d where N_d is the number of BB dihedrals. Each dihedral’s state is represented using 0/1 telling which state it was in. Then at each time frame, the state of a dihedral is computed and represented using a decimal equivalent of its buytearray form. For the entire protein, each time frame has a tuple of integers corresponding to it which describes it 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:

totalTopogEntropyBB – Total BackBone Topog. Entropy

Return type:

float