gemmi.SmallStructure class

Classes

class AtomType
class Site
class SiteList

Methods

def add_site(self, arg0: Site, /) -> None
def change_occupancies_to_crystallographic(self, max_dist: float = 0.4) -> None
def check_spacegroup(self, /) -> str
def get_all_unit_cell_sites(self, /) -> SiteList
def get_atom_type(self, arg0: str, /) -> AtomType
def make_cif_block(self, /) -> cif.Block
def remove_hydrogens(self, /) -> None
def set_spacegroup(self, order: str) -> None

Special methods

def __init__(self, /) -> None
def __repr__(self, /) -> str

Properties

atom_types: list[AtomType] get
cell: UnitCell get set
name: str get set
sites: SiteList get
spacegroup: SpaceGroup get
spacegroup_hall: str get set
spacegroup_hm: str get set
spacegroup_number: int get set
symops: list[str] get set
wavelength: float get set