def null_position_structure(raw_structure) -> Structure: """Create and return adapters.Structure with sites that have None values""" raw_structure["attributes"]["cartesian_site_positions"][0] = [None] * 3 if "structure_features" in raw_structure["attributes"]: if "unknown_positions" not in raw_structure["attributes"][ "structure_features"]: raw_structure["attributes"]["structure_features"].append( "unknown_positions") else: raw_structure["attributes"]["structure_feature"] = [ "unknown_positions" ] return Structure(raw_structure)
def null_lattice_vector_structure(raw_structure) -> Structure: """Create and return adapters.Structure with lattice_vectors that have None values""" raw_structure["attributes"]["lattice_vectors"][0] = [None] * 3 raw_structure["attributes"]["dimension_types"][0] = 0 raw_structure["attributes"]["nperiodic_dimensions"] = 2 return Structure(raw_structure)
def structures(RAW_STRUCTURES) -> List[Structure]: """Create and return list of adapters.Structure""" return [Structure(_) for _ in RAW_STRUCTURES]
def structure(raw_structure) -> Structure: """Create and return adapters.Structure""" return Structure(raw_structure)
def null_species_structure(raw_structure) -> Structure: raw_structure["attributes"]["species"] = None return Structure(raw_structure)