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 compare_hall_symops_with_sgtbx(self, hall, existing_group=True):
cctbx_sg = sgtbx.space_group(hall)
cctbx_triplets = set(m.as_xyz() for m in cctbx_sg.all_ops(mod=1))
gemmi_gops = gemmi.symops_from_hall(hall)
self.assertEqual(len(gemmi_gops.sym_ops), cctbx_sg.order_p())
self.assertEqual(len(gemmi_gops.cen_ops), cctbx_sg.n_ltr())
self.assertEqual(len(gemmi_gops), cctbx_sg.order_z())
self.assertEqual(gemmi_gops.is_centric(), cctbx_sg.is_centric())
ctr = gemmi_gops.find_centering()
self.assertEqual(ctr, cctbx_sg.conventional_centring_type_symbol())
gemmi_triplets = set(m.triplet() for m in gemmi_gops)
self.assertEqual(cctbx_triplets, gemmi_triplets)
gemmi_sg = gemmi.find_spacegroup_by_ops(gemmi_gops)
if existing_group:
self.assertEqual(gemmi_sg.point_group_hm(),
cctbx_sg.point_group_type())
self.assertEqual(gemmi_sg.crystal_system_str(),
cctbx_sg.crystal_system().lower())
self.assertEqual(gemmi_sg.is_sohncke(), cctbx_sg.is_chiral())
self.assertEqual(gemmi_sg.is_enantiomorphic(),
cctbx_sg.type().is_enantiomorphic())
self.assertEqual(gemmi_sg.is_symmorphic(),
cctbx_sg.type().is_symmorphic())
self.assertEqual(gemmi_sg.centring_type(), ctr)
else:
self.assertIsNone(gemmi_sg)
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 test_operations(self):
gops = gemmi.symops_from_hall('-P 2a 2ac (z,x,y)')
self.assertEqual(set(gemmi.SpaceGroup('Pbaa').operations()), set(gops))
self.assertEqual(gemmi.find_spacegroup_by_ops(gops).hm, 'P b a a')
