molsysmt.structure.principal_component_analysis#

molsysmt.structure.principal_component_analysis(molecular_system, selection='all', structure_indices='all', weights=None, syntax='MolSysMT', engine='MolSysMT', skip_digestion=False)[source]#

Performing principal component analysis (PCA) on selected atoms.

Parameters:

  • molecular_system (molecular system) – Input system.

  • selection (str, list, tuple or numpy.ndarray, default 'all') – Atoms to include in the PCA.

  • structure_indices ('all' or array-like, default 'all') – Structures/frames to analyze.

  • weights (array-like, optional) – Weights per atom.

  • syntax (str, default 'MolSysMT') – Selection syntax when using strings.

  • engine ({'MolSysMT'}, default 'MolSysMT') – Backend.

  • skip_digestion (bool, default False) – Whether to skip argument digestion.

Returns:

(principal_components, variances) as returned by the backend.

Return type:

tuple

Raises: