molsysmt.pbc.unwrap#

molsysmt.pbc.unwrap(molecular_system, selection='all', structure_indices='all', syntax='MolSysMT', engine='MolSysMT', in_place=False, skip_digestion=False)[source]#

Unwrapping coordinates across periodic boundaries to produce continuous trajectories.

Parameters:

  • molecular_system (molecular system) – Input system.

  • selection (str, list, tuple or numpy.ndarray, default 'all') – Atoms to unwrap.

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

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

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

  • in_place (bool, default False) – If True, modify the input system; otherwise return an unwrapped copy.

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

Returns:

Unwrapped system when in_place=False, otherwise None.

Return type:

molecular system or None

Raises:
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