httk.atomistic.structureutils module

httk.atomistic.structureutils.abstract_formula(filled_counts)

httk.atomistic.structureutils.abstract_symbol(count)

httk.atomistic.structureutils.basis_determinant(basis)

httk.atomistic.structureutils.basis_scale_to_vol(basis, scale)

httk.atomistic.structureutils.basis_to_niggli(basis)

httk.atomistic.structureutils.basis_vol_to_scale(basis, vol)

httk.atomistic.structureutils.cartesian_to_reduced(cell, coordgroups)

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

httk.atomistic.structureutils.coordgroups_and_assignments_to_coords_and_occupancies(coordgroups, assignments)

httk.atomistic.structureutils.coordgroups_and_assignments_to_symbols(coordgroups, assignmentobj)

Return a list of atomic symbols, repeated as needed

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

httk.atomistic.structureutils.coordgroups_reduced_rc_to_unitcellsites(coordgroups, basis, hall_symbol, backends=['cif2cell', 'internal', 'ase'])

httk.atomistic.structureutils.coordgroups_reduced_uc_to_representative(coordgroups, basis, backends=['isotropy'])

httk.atomistic.structureutils.coordgroups_to_coords(coordgroups)

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

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

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

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

httk.atomistic.structureutils.get_primitive_basis_transform(hall_symbol)

Transform to be applied to conventional unit cell to give the primitive unit cell

httk.atomistic.structureutils.internal_coordgroups_reduced_rc_to_unitcellsites(coordgroups, basis, hall_symbol, eps=0.001)

httk.atomistic.structureutils.lengths_angles_to_niggli(lengths, angles)

httk.atomistic.structureutils.main()

httk.atomistic.structureutils.metric_to_niggli(cell)

httk.atomistic.structureutils.niggli_scale_to_vol(niggli_matrix, scale)

httk.atomistic.structureutils.niggli_to_basis(niggli_matrix, orientation=1)

httk.atomistic.structureutils.niggli_to_cell_old(niggli_matrix, orientation=1)

httk.atomistic.structureutils.niggli_to_lengths_angles(niggli_matrix)

httk.atomistic.structureutils.niggli_to_metric(niggli)

httk.atomistic.structureutils.niggli_vol_to_scale(niggli_matrix, vol)

httk.atomistic.structureutils.normalized_formula(assignments, ratios, counts)

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

httk.atomistic.structureutils.occupations_and_coords_to_assignments_and_coordgroups(occupationscoords, occupations)

httk.atomistic.structureutils.prototype_formula(proto)

httk.atomistic.structureutils.reduced_to_cartesian(cell, coordgroups)

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

httk.atomistic.structureutils.structure_reduced_uc_to_representative(struct, backends=['isotropy', 'fake'])

httk.atomistic.structureutils.structure_tidy(struct, backends=['platon'])

httk.atomistic.structureutils.structure_to_p1structure(struct, backends=['ase'])

httk.atomistic.structureutils.structure_to_sgstructure(struct, backends=['platon'])

httk.atomistic.structureutils.transform(structure, transformation, max_search_cells=20, max_atoms=1000)