molsysmt.structure.get_center#

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

Computing centers (centroids or weighted centers) of atom selections.

Parameters:

  • molecular_system (molecular system) – Input system.

  • selection (str, list, tuple or numpy.ndarray, default 'all') – Atoms (or groups of atoms) to center; nested iterables are treated as groups.

  • weights (array-like, optional) – Weights per atom (or concatenated per group) when computing centers.

  • structure_indices ('all' or array-like, default 'all') – Structures/frames over which centers are computed.

  • 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:

Centers as a PyUnitWizard quantity in length units.

Return type:

quantity

Raises:
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