group_cluster_members_by_structure

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

Group cluster-member traces by their source structure.

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:

dict – Keys are (state_id, process_id, rsp) tuples; values are lists of member traces.

Notes

Returns:

dict – Keys are (state_id, process_id, rsp) tuples. Values are trace dictionaries sorted by atom ID and registry-row ID.