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#!/usr/bin/env python
import os
import unittest
import gemmi
def full_path(filename):
return os.path.join(os.path.dirname(__file__), filename)
# tests for gemmi/smcif.hpp
class TestRealCif(unittest.TestCase):
def test_cod_sic(self):
path = full_path('1011031.cif')
sic = gemmi.read_small_structure(path)
self.assertEqual(sic.name, '1011031')
self.assertEqual(sic.cell.a, 4.358)
self.assertEqual(sic.cell.alpha, 90.0)
self.assertEqual(len(sic.sites), 2)
self.assertEqual(len(sic.get_all_unit_cell_sites()), 8)
self.assertEqual(4 * sic.sites[1].orth(sic.cell).x, sic.cell.a)
def test_fen4(self):
path = full_path('2242624.cif')
small = gemmi.read_small_structure(path)
types = small.atom_types
self.assertEqual(len(types), 2)
self.assertEqual(types[0].symbol, 'Fe')
self.assertEqual(types[1].element, gemmi.Element('N'))
def test_perovskite(self):
small = gemmi.read_small_structure(full_path('4003024.cif'))
self.assertEqual(small.spacegroup_hm, 'P m -3 m')
disorder_groups = [site.disorder_group for site in small.sites]
self.assertEqual(disorder_groups, [0, 1, 0, 2])
def test_mgi2(self):
small = gemmi.read_small_structure(full_path('2013551.cif'))
for site in small.sites:
u_eq = small.cell.calculate_u_eq(site.aniso)
self.assertAlmostEqual(u_eq, site.u_iso, delta=0.00012)
if __name__ == '__main__':
unittest.main()
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