def _spgr(self) -> gemmi.SpaceGroup:
if self.symmops:
symm_ops = self.symmops
else:
symm_ops = self.symmops_from_spgr
return gemmi.find_spacegroup_by_ops(
gemmi.GroupOps([gemmi.Op(o) for o in symm_ops]))
def test_groupops(self):
gops = gemmi.GroupOps([gemmi.Op(t) for t in ['x, y, z',
'x, -y, z+1/2',
'x+1/2, y+1/2, z',
'x+1/2, -y+1/2, z+1/2']])
self.assertEqual(gops.find_centering(), 'C')
self.assertEqual(len(gops), 4)
self.assertEqual(gemmi.find_spacegroup_by_ops(gops).hm, 'C 1 c 1')
def is_centrosymm(self) -> bool:
"""
Whether a structuere is centro symmetric or not.
"""
ops = gemmi.GroupOps([gemmi.Op(o) for o in self.symmops])
return ops.is_centric()