httk.atomistic.sitesutils module

httk.atomistic.sitesutils.abstract_symbol(count)

httk.atomistic.sitesutils.anonymous_formula(filled_counts)

httk.atomistic.sitesutils.clean_coordgroups_and_assignments(coordgroups, assignments)

httk.atomistic.sitesutils.coordgroups_cartesian_to_reduced(coordgroups, basis)

httk.atomistic.sitesutils.coordgroups_reduced_to_cartesian(cell, coordgroups)

httk.atomistic.sitesutils.coordgroups_reduced_to_unitcell(coordgroups, hall_symbol, eps=Fraction(1, 1000))

httk.atomistic.sitesutils.coordgroups_to_coords(coordgroups)

httk.atomistic.sitesutils.coords_and_counts_to_coordgroups(coords, counts)

httk.atomistic.sitesutils.coords_and_occupancies_to_coordgroups_and_assignments(coords, occupancies)

httk.atomistic.sitesutils.coords_reduced_to_cartesian(cell, coords)

httk.atomistic.sitesutils.coords_to_coordgroups(coords, counts)

httk.atomistic.sitesutils.coordswap(fromidx, toidx, cell, coordgroups)

httk.atomistic.sitesutils.main()

httk.atomistic.sitesutils.normalized_formula_parts(assignments, ratios, counts)

httk.atomistic.sitesutils.pbc_to_nonperiodic_vecs(pbc)

httk.atomistic.sitesutils.periodicity_to_pbc(periodicity)

httk.atomistic.sitesutils.sites_tidy(sites, backends=['platon'])

httk.atomistic.sitesutils.sort_coordgroups(coordgroups, individual_data)

httk.atomistic.sitesutils.structure_reduced_coordgroups_to_representative(coordgroups, cell, spacegroup, backends=['isotropy'])