def test_FindSpaceGroup(self):
"check FindSpaceGroup function"
sg123 = GetSpaceGroup(123)
ops123 = list(sg123.iter_symops())
self.assertRaises(ValueError, FindSpaceGroup, [])
self.assertRaises(ValueError, FindSpaceGroup, 2 * ops123)
self.assertIs(sg123, FindSpaceGroup(ops123))
sg123r = FindSpaceGroup(ops123[::-1])
self.assertIsNot(sg123, sg123r)
self.assertIsNot(sg123.symop_list, sg123r.symop_list)
self.assertEqual(ops123[::-1], sg123r.symop_list)
self.assertEqual(_hashSymOpList(sg123.symop_list),
_hashSymOpList(sg123r.symop_list))
self.assertIs(sg123, FindSpaceGroup(ops123[::-1], shuffle=True))
return
def test_unknown_spacegroup_number(self):
"test CIF file with unknown space group symbol"
from diffpy.structure.spacegroups import GetSpaceGroup, _hashSymOpList
with open(self.pbteciffile) as fp:
lines = fp.readlines()
self.assertTrue(lines[16].startswith('_symmetry_space_group'))
self.assertTrue(lines[17].startswith('_symmetry_space_group'))
lines[16:18] = [
'_space_group_IT_number ?\n',
'_symmetry_space_group_name_H-M ?\n',
'_symmetry_space_group_name_Hall ?\n',
]
ciftxt = ''.join(lines)
stru = self.ptest.parse(ciftxt)
self.assertEqual(8, len(stru))
h225 = _hashSymOpList(GetSpaceGroup(225).iter_symops())
sgcif = self.ptest.spacegroup
self.assertEqual(h225, _hashSymOpList(sgcif.iter_symops()))
return
def test__hashSymOpList(self):
"verify _hashSymOpList is unique for each spacegroup"
hset = set(_hashSymOpList(sg.symop_list) for sg in SpaceGroupList)
self.assertEqual(len(SpaceGroupList), len(hset))
return