CodeEntropy.FunctionCollection.EntropyFunctions.compute_entropy_whole_molecule_level

CodeEntropy.FunctionCollection.EntropyFunctions.compute_entropy_whole_molecule_level(arg_hostDataContainer, arg_outFile=None, arg_selector='all', arg_moutFile=None, arg_nmdFile=None, arg_fScale=1.0, arg_tScale=1.0, arg_temper=300.0, arg_verbose=3)[source]

Conpute the entropy at the whole molecule level for a CodeEntropy.ClassCollection.DataContainer.DataContainer system. Determining translation and rotation axes is part of the function.

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_moutFile (str, optional, default: None) – Print matrices if path to a matrices out file is not None.

  • arg_nmdFile (str, optional, default: None) – Print modespectra if path to a spectra out file is not None.

  • arg_fScale (float, optional, default: 1.0) – Force scale.

  • arg_tScale (float, optional, default: 1.0) – Torque scale.

  • arg_temper (float, optional, default: 300.0) – Temperature in K

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

Returns:

  • entropyFF (float) – Whole molecule level Force-Force Entropy in J/mol/K

  • entropyTT (float) – Whole molecule level Torque-Torque Entropy in J/mol/K