get_representative_environment

environment_lib_class.get_representative_environment(cluster_id, method='nearest_centroid', rsp=None, stateID=None, procID=None, temporary=False, structure_load=False)

Select a representative environment from one cluster.

Parameters:

  • cluster_id (int) – Cluster identifier to select.

  • method (str, optional) – Representative selection: nearest_centroid in embedded space, or first. Default: 'nearest_centroid'.

  • 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.

  • structure_load (bool, optional) – Construct ASE structure objects during loading rather than on a later request. Default: False.

Returns:

ApeEnvironment or None – Selected view, or None if the cluster has no matching members.

Notes

Supported methods are “nearest_centroid” and “first”.