def test_find_spacegroup(self):
self.assertEqual(gemmi.SpaceGroup('P21212').hm, 'P 21 21 2')
self.assertEqual(gemmi.find_spacegroup_by_name('P21').hm, 'P 1 21 1')
self.assertEqual(gemmi.find_spacegroup_by_name('P 2').hm, 'P 1 2 1')
def check_xhm(name, xhm):
self.assertEqual(gemmi.SpaceGroup(name).xhm(), xhm)
check_xhm('R 3 2', 'R 3 2:H')
check_xhm('R 3 2:h', 'R 3 2:H')
check_xhm('R32:H', 'R 3 2:H')
check_xhm('H32', 'R 3 2:H')
check_xhm('R 3 2:R', 'R 3 2:R')
check_xhm('P6', 'P 6')
check_xhm('P 6', 'P 6')
check_xhm('P65', 'P 65')
check_xhm('I1211', 'I 1 21 1')
check_xhm('Aem2', 'A b m 2')
check_xhm('C c c e', 'C c c a:1')
check_xhm('i2', 'I 1 2 1')
check_xhm('I 41/A', 'I 41/a:1')
check_xhm('I -4 2 D', 'I -4 2 d')
check_xhm('P 1 21/c 1', 'P 1 21/c 1')
check_xhm('P 21 21 2 A', 'P 21212(a)')
check_xhm('B 2', 'B 1 1 2')
self.assertRaises(ValueError, gemmi.SpaceGroup, 'i3')
self.assertEqual(gemmi.find_spacegroup_by_number(5).hm, 'C 1 2 1')
self.assertEqual(gemmi.SpaceGroup(4005).hm, 'I 1 2 1')
self.assertIsNone(gemmi.find_spacegroup_by_name('abc'))
def __setstate__(self, state):
data = state["data"]
spacegroup = state["spacegroup"]
unit_cell = state["unit_cell"]
mtz = gemmi.Mtz()
mtz.spacegroup = gemmi.find_spacegroup_by_number(spacegroup)
mtz.cell.set(
unit_cell[0],
unit_cell[1],
unit_cell[2],
unit_cell[3],
unit_cell[4],
unit_cell[5],
)
datasets = state["datasets"]
columns = state["columns"]
for dataset_id, dataset_label in datasets.items():
mtz.add_dataset(dataset_label)
dataset_columns = columns[dataset_id]
for column_name, column_type in dataset_columns.items():
mtz.add_column(column_name, column_type)
mtz.set_data(data)
self.mtz = mtz
def compare_short_names_with_symop_lib():
for line in open('symop.lib'):
if line and not line[0].isspace():
fields = line.partition('!')[0].split(None, 6)
#spacegroups = shlex.split(fields[-1])
g = gemmi.find_spacegroup_by_number(int(fields[0]))
if fields[3] != g.short_name():
print('[%s] %s %s' % (g.xhm(), g.short_name(), fields[3]))