def write_cif(self, cell=None, symprec=1e-5, filename=None, symmetry=True):
if cell == None:
cell = self.cell
is_std, is_prim = self.cell_type
if is_std and symmetry == True:
cell = self.to_stdcell(cell, symprec)
spacegroup, equi_atoms, rotations, translations = spg_wrapper.get_sym(
cell, symprec, export_operator=True)
elif is_prim and symmetry == True:
cell = self.to_primcell(cell, symprec)
spacegroup, equi_atoms, rotations, translations = spg_wrapper.get_sym(
cell, symprec, export_operator=True)
else:
spacegroup = ['1', 'P1']
equi_atoms = np.arange(len(cell[2]))
symopt = spg_wrapper.get_symmetry_from_database(1)
rotations, translations = symopt['rotations'], symopt[
'translations']
else:
spacegroup = ['1', 'P1']
equi_atoms = np.arange(len(cell[2]))
symopt = spg_wrapper.get_symmetry_from_database(1)
rotations, translations = symopt['rotations'], symopt[
'translations']
symopt = cell_utils.symop_mat2xyz(rotations, translations)
cell_io.write_cif(cell, spacegroup, equi_atoms, symopt, filename)
def get_symmetry(self, cell=None, symprec=1e-5, print_atom=False):
'''Get space group information'''
if cell == None:
cell = self.cell
is_std, is_prim = spg_wrapper.get_sym(cell, symprec, print_atom)
self.cell_type = [is_std, is_prim]
else:
is_std, is_prim = spg_wrapper.get_sym(cell, symprec)