get_clusters_for_structure

environment_lib_class.get_clusters_for_structure(stateID, procID=None, rsp=None, temporary=False)

Read cluster IDs appearing in a state or process structure.

Parameters:

  • stateID (int or sequence of int) – State identifier in /States. Filters accept a scalar, a sequence, or None for no restriction.

  • procID (int or sequence of int, optional) – Process identifier within the selected state. Filters accept a scalar, a sequence, or None for no restriction. Default: None.

  • rsp (int or sequence of int, optional) – Structure selector: 0 for reactant, 1 for saddle, 2 for product. Filters accept a scalar, a sequence, or None for no restriction. Default: None.

  • temporary (bool, optional) – Use temporary cluster assignments instead of final cluster assignments. Default: False.

Returns:

list of int – Sorted unique cluster IDs.