class SpaceGroupBuilderTest(unittest.TestCase):
def setUp(self):
self.builder = SpaceGroupBuilder()
def test_getSpaceGroupFromString_valid_no_exceptions(self):
valid_new = {u'_space_group_name_h-m_alt': u'P m -3 m'}
valid_old = {u'_symmetry_space_group_name_h-m': u'P m -3 m'}
assertRaisesNothing(self, self.builder._getSpaceGroupFromString, cifData=valid_old)
assertRaisesNothing(self, self.builder._getSpaceGroupFromString, cifData=valid_new)
assertRaisesNothing(self, self.builder._getSpaceGroupFromString, cifData=merge_dicts(valid_new, valid_old))
def test_getSpaceGroupFromString_valid_correct_value(self):
valid_new = {u'_space_group_name_h-m_alt': u'P m -3 m'}
valid_old = {u'_symmetry_space_group_name_h-m': u'P m -3 m'}
valid_old_different = {u'_symmetry_space_group_name_h-m': u'F d d d'}
invalid_old = {u'_symmetry_space_group_name_h-m': u'invalid'}
self.assertEqual(self.builder._getSpaceGroupFromString(valid_new), 'P m -3 m')
self.assertEqual(self.builder._getSpaceGroupFromString(valid_old), 'P m -3 m')
self.assertEqual(self.builder._getSpaceGroupFromString(merge_dicts(valid_new, valid_old)), 'P m -3 m')
self.assertEqual(self.builder._getSpaceGroupFromString(merge_dicts(valid_new, valid_old_different)), 'P m -3 m')
self.assertEqual(self.builder._getSpaceGroupFromString(merge_dicts(valid_new, invalid_old)), 'P m -3 m')
def test_getSpaceGroupFromString_invalid(self):
valid_old = {u'_symmetry_space_group_name_h-m': u'P m -3 m'}
invalid_new = {u'_space_group_name_h-m_alt': u'invalid'}
invalid_old = {u'_symmetry_space_group_name_h-m': u'invalid'}
self.assertRaises(RuntimeError, self.builder._getSpaceGroupFromString, cifData={})
self.assertRaises(ValueError, self.builder._getSpaceGroupFromString, cifData=invalid_new)
self.assertRaises(ValueError, self.builder._getSpaceGroupFromString, cifData=invalid_old)
self.assertRaises(ValueError, self.builder._getSpaceGroupFromString,
cifData=merge_dicts(invalid_new, valid_old))
def test_getCleanSpaceGroupSymbol(self):
fn = self.builder._getCleanSpaceGroupSymbol
self.assertEqual(fn('P m -3 m :1'), 'P m -3 m')
self.assertEqual(fn('P m -3 m :H'), 'P m -3 m')
self.assertEqual(fn('F d -3 m S'), 'F d -3 m')
self.assertEqual(fn('F d -3 m Z'), 'F d -3 m :2')
self.assertEqual(fn('R 3 H'), 'R 3')
self.assertEqual(fn('R 3 R'), 'R 3 :r')
def test_getSpaceGroupFromNumber_invalid(self):
invalid_old = {u'_symmetry_int_tables_number': u'400'}
invalid_new = {u'_space_group_it_number': u'400'}
self.assertRaises(RuntimeError, self.builder._getSpaceGroupFromNumber, cifData={})
self.assertRaises(RuntimeError, self.builder._getSpaceGroupFromNumber, cifData=invalid_old)
self.assertRaises(RuntimeError, self.builder._getSpaceGroupFromNumber, cifData=invalid_new)
class SpaceGroupBuilderTest(unittest.TestCase):
def setUp(self):
self.builder = SpaceGroupBuilder()
def test_getSpaceGroupFromString_valid_no_exceptions(self):
valid_new = {u'_space_group_name_h-m_alt': u'P m -3 m'}
valid_old = {u'_symmetry_space_group_name_h-m': u'P m -3 m'}
assertRaisesNothing(self, self.builder._getSpaceGroupFromString, cifData=valid_old)
assertRaisesNothing(self, self.builder._getSpaceGroupFromString, cifData=valid_new)
assertRaisesNothing(self, self.builder._getSpaceGroupFromString, cifData=merge_dicts(valid_new, valid_old))
def test_getSpaceGroupFromString_valid_correct_value(self):
valid_new = {u'_space_group_name_h-m_alt': u'P m -3 m'}
valid_old = {u'_symmetry_space_group_name_h-m': u'P m -3 m'}
valid_old_different = {u'_symmetry_space_group_name_h-m': u'F d d d'}
invalid_old = {u'_symmetry_space_group_name_h-m': u'invalid'}
self.assertEqual(self.builder._getSpaceGroupFromString(valid_new), 'P m -3 m')
self.assertEqual(self.builder._getSpaceGroupFromString(valid_old), 'P m -3 m')
self.assertEqual(self.builder._getSpaceGroupFromString(merge_dicts(valid_new, valid_old)), 'P m -3 m')
self.assertEqual(self.builder._getSpaceGroupFromString(merge_dicts(valid_new, valid_old_different)), 'P m -3 m')
self.assertEqual(self.builder._getSpaceGroupFromString(merge_dicts(valid_new, invalid_old)), 'P m -3 m')
def test_getSpaceGroupFromString_invalid(self):
valid_old = {u'_symmetry_space_group_name_h-m': u'P m -3 m'}
invalid_new = {u'_space_group_name_h-m_alt': u'invalid'}
invalid_old = {u'_symmetry_space_group_name_h-m': u'invalid'}
self.assertRaises(RuntimeError, self.builder._getSpaceGroupFromString, cifData={})
self.assertRaises(ValueError, self.builder._getSpaceGroupFromString, cifData=invalid_new)
self.assertRaises(ValueError, self.builder._getSpaceGroupFromString, cifData=invalid_old)
self.assertRaises(ValueError, self.builder._getSpaceGroupFromString,
cifData=merge_dicts(invalid_new, valid_old))
def test_getCleanSpaceGroupSymbol(self):
fn = self.builder._getCleanSpaceGroupSymbol
self.assertEqual(fn('P m -3 m :1'), 'P m -3 m')
self.assertEqual(fn('P m -3 m :H'), 'P m -3 m')
self.assertEqual(fn('F d -3 m S'), 'F d -3 m')
self.assertEqual(fn('F d -3 m Z'), 'F d -3 m :2')
self.assertEqual(fn('R 3 H'), 'R 3')
self.assertEqual(fn('R 3 R'), 'R 3 :r')
def test_getSpaceGroupFromNumber_invalid(self):
invalid_old = {u'_symmetry_int_tables_number': u'400'}
invalid_new = {u'_space_group_it_number': u'400'}
self.assertRaises(RuntimeError, self.builder._getSpaceGroupFromNumber, cifData={})
self.assertRaises(RuntimeError, self.builder._getSpaceGroupFromNumber, cifData=invalid_old)
self.assertRaises(RuntimeError, self.builder._getSpaceGroupFromNumber, cifData=invalid_new)
class SpaceGroupBuilderTest(unittest.TestCase):
def setUp(self):
self.builder = SpaceGroupBuilder()
def test_getSpaceGroupFromString_valid_no_exceptions(self):
valid_new = {u"_space_group_name_h-m_alt": u"P m -3 m"}
valid_old = {u"_symmetry_space_group_name_h-m": u"P m -3 m"}
assertRaisesNothing(self, self.builder._getSpaceGroupFromString, cifData=valid_old)
assertRaisesNothing(self, self.builder._getSpaceGroupFromString, cifData=valid_new)
assertRaisesNothing(self, self.builder._getSpaceGroupFromString, cifData=merge_dicts(valid_new, valid_old))
def test_getSpaceGroupFromString_valid_correct_value(self):
valid_new = {u"_space_group_name_h-m_alt": u"P m -3 m"}
valid_old = {u"_symmetry_space_group_name_h-m": u"P m -3 m"}
valid_old_different = {u"_symmetry_space_group_name_h-m": u"F d d d"}
invalid_old = {u"_symmetry_space_group_name_h-m": u"invalid"}
self.assertEqual(self.builder._getSpaceGroupFromString(valid_new), "P m -3 m")
self.assertEqual(self.builder._getSpaceGroupFromString(valid_old), "P m -3 m")
self.assertEqual(self.builder._getSpaceGroupFromString(merge_dicts(valid_new, valid_old)), "P m -3 m")
self.assertEqual(self.builder._getSpaceGroupFromString(merge_dicts(valid_new, valid_old_different)), "P m -3 m")
self.assertEqual(self.builder._getSpaceGroupFromString(merge_dicts(valid_new, invalid_old)), "P m -3 m")
def test_getSpaceGroupFromString_invalid(self):
valid_old = {u"_symmetry_space_group_name_h-m": u"P m -3 m"}
invalid_new = {u"_space_group_name_h-m_alt": u"invalid"}
invalid_old = {u"_symmetry_space_group_name_h-m": u"invalid"}
self.assertRaises(RuntimeError, self.builder._getSpaceGroupFromString, cifData={})
self.assertRaises(ValueError, self.builder._getSpaceGroupFromString, cifData=invalid_new)
self.assertRaises(ValueError, self.builder._getSpaceGroupFromString, cifData=invalid_old)
self.assertRaises(
ValueError, self.builder._getSpaceGroupFromString, cifData=merge_dicts(invalid_new, valid_old)
)
def test_getCleanSpaceGroupSymbol(self):
fn = self.builder._getCleanSpaceGroupSymbol
self.assertEqual(fn("P m -3 m :1"), "P m -3 m")
self.assertEqual(fn("P m -3 m :H"), "P m -3 m")
def test_getSpaceGroupFromNumber_invalid(self):
invalid_old = {u"_symmetry_int_tables_number": u"400"}
invalid_new = {u"_space_group_it_number": u"400"}
self.assertRaises(RuntimeError, self.builder._getSpaceGroupFromNumber, cifData={})
self.assertRaises(RuntimeError, self.builder._getSpaceGroupFromNumber, cifData=invalid_old)
self.assertRaises(RuntimeError, self.builder._getSpaceGroupFromNumber, cifData=invalid_new)
def setUp(self):
self.builder = SpaceGroupBuilder()
def setUp(self):
self.builder = SpaceGroupBuilder()
