get_cluster_member_traces

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

Trace cluster members back to their source atoms and structures.

Parameters:

  • cluster_id (int) – Cluster identifier to select.

  • 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.

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

  • 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.

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

Returns:

list of dict – Registry indices and source state, process, structure, and atom identifiers.