httk.atomistic.sites module

class httk.atomistic.sites.Sites(reduced_coordgroups=None, reduced_coords=None, counts=None, hall_symbol=None, pbc=None)

Bases: HttkObject

Represents any collection of sites in a unitcell

property anonymous_formula

clean()

property coords_groupnumber

property counts

classmethod create(sites=None, reduced_coordgroups=None, reduced_coords=None, counts=None, occupancies=None, spacegroup=None, hall_symbol=None, spacegroupnumber=None, setting=None, pbc=None, periodicity=None)

Create a new sites object

get_cartesian_coordgroups(cell)

get_cartesian_coords(scale)

property reduced_coordgroups

property reduced_coords

property total_number_of_atoms

classmethod use(old, cell=None, hall_symbol=None, periodicity=None)

httk.atomistic.sites.main()