Source code for chemcoord.cartesian_coordinates.point_group

# -*- coding: utf-8 -*-
from __future__ import (absolute_import, division, print_function,
                        unicode_literals, with_statement)

from chemcoord import export
from pymatgen.symmetry.analyzer import generate_full_symmops

[docs]class PointGroupOperations(list): """Defines a point group as sequence of symmetry operations. Args: sch_symbol (str): Schoenflies symbol of the point group. operations (:class:`numpy.ndarray`): Initial set of symmetry operations. It is sufficient to provide only just enough operations to generate the full set of symmetries. tolerance (float): Tolerance to generate the full set of symmetry operations. """ def __init__(self, sch_symbol, operations, tolerance=0.1): self.sch_symbol = sch_symbol super(PointGroupOperations, self).__init__( [op.rotation_matrix for op in generate_full_symmops(operations, tolerance)]) def __str__(self): return self.sch_symbol def __repr__(self): return self.__str__()