CodeEntropy.FunctionCollection.EntropyFunctions.compute_topographical_entropy0_SC

CodeEntropy.FunctionCollection.EntropyFunctions.compute_topographical_entropy0_SC(arg_hostDataContainer, arg_selector='all', arg_outFile=None, arg_verbose=3)[source]

A code that computes the topographical entropy using the formula S = -Sum(pLog(p)) for a CodeEntropy.ClassCollection.DataContainer.DataContainer system. Every SC dihedral from every residue will be scanned. Each dihedral will be depicted using a vector of order 3 of the form |g+, g-, t> (arbitrarily chosen) and so can have a maximum of three different configurations it can be in. Its probability of being in each of these states will be computed and entropy will be coputed form that.

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