mxtaltools.common.sym_utils

mxtaltools.common.sym_utils.bounding_penalty(x, lower, upper, margin: float = 0.0)[source]

mxtaltools.common.sym_utils.cell_reduction_penalty(cell_angles, cell_lengths, sg, margin: float = 0.1)[source]

mxtaltools.common.sym_utils.cube_reduction_penalty(cell_lengths, cell_angles, margin)[source]

mxtaltools.common.sym_utils.hex_reduction_penalty(cell_lengths, cell_angles, margin)[source]

mxtaltools.common.sym_utils.init_sym_info()[source]

Initialize dict containing symmetry info for crystals with standard settings and general positions.

Returns:: sym_info
Return type:: dict

mxtaltools.common.sym_utils.make_lattice_code_lookup(lattice_type)[source]

Build lookup tensor for crystallographic space-group indices.

sg_ind is expected to be in [1, 230]. Index 0 is unused and marked invalid.

mxtaltools.common.sym_utils.mono_reduction_penalty(cell_lengths, cell_angles, margin)[source]

mxtaltools.common.sym_utils.niggli_reduction_penalty(cell_lengths, cell_angles, **kwargs)[source]

mxtaltools.common.sym_utils.ortho_reduction_penalty(cell_lengths, cell_angles, margin)[source]

mxtaltools.common.sym_utils.rhombo_reduction_penalty(cell_lengths, cell_angles, margin)[source]

mxtaltools.common.sym_utils.tetra_reduction_penalty(cell_lengths, cell_angles, margin)[source]

mxtaltools.common.sym_utils.tri_reduction_penalty(cell_lengths, cell_angles, margin)[source]: triclinic cells reduction ruels

mxtaltools.common.sym_utils.trig_reduction_penalty(cell_lengths, cell_angles, margin)[source]