fragments#

get_fragments_data(reader)[source]#

Read data about the fragments for the system.

Parameters:

reader (KFReader) – the plams.KFReader object that belongs to the system under study.

Return type:

Dict

Returns:

Dictionary containing information about the fragments:

  • used_atomic_fragments (bool) – whether atomic or molecular fragments were used.

  • fragment_names (List[str]) - a list of the fragment names.

  • fragment_molecules (Dict[str, plams.Molecule]) - a dictionary containing, for each fragment, the molecule containing the atoms that belong to the fragment.

  • fmo_fragtype_to_fragname_map (Dict[int, str]) - a dictionary containing, for each FMO fragment type, the fragment name that belongs to it.

  • complex_molecule (plams.Molecule) - the molecule of the complex.