get_atoms_by_trace

environment_lib_class.get_atoms_by_trace(stateID, procID, rsp, atomID=None)

Read a source structure or one atom using its registry trace.

Parameters:

  • stateID (int) – State identifier in /States.

  • procID (int) – Process identifier within the selected state.

  • rsp (int) – Structure selector: 0 for reactant, 1 for saddle, 2 for product.

  • atomID (int, optional) – Atom index within the source structure; None leaves the atom selection unrestricted. Default: None.

Returns:

ase.Atoms or ase.Atom or None – Full structure, or the selected atom when atomID is supplied. A negative process ID selects the base state.