def test_geometries_match(self): """Test geometry matching function.""" sa = SiteAnalyzer(self.tin_dioxide, use_symmetry_equivalent_sites=False) geom_a = sa.get_site_geometry(0) geom_b = sa.get_site_geometry(1) geom_c = sa.get_site_geometry(4) self.assertTrue(geometries_match(geom_a, geom_b)) self.assertFalse(geometries_match(geom_a, geom_c))
def test_get_site_geometry(self): """Test site geometry description.""" sa = SiteAnalyzer(self.tin_dioxide) geom_data = sa.get_site_geometry(0) self.assertEqual(geom_data['type'], "octahedral") self.assertAlmostEqual(geom_data['likeness'], 0.9349776258427136) geom_data = sa.get_site_geometry(4) self.assertEqual(geom_data['type'], "trigonal planar") self.assertAlmostEqual(geom_data['likeness'], 0.6050243049545359) # check different structure sa = SiteAnalyzer(self.ba_n) geom_data = sa.get_site_geometry(0) self.assertEqual(geom_data['type'], "6-coordinate") self.assertAlmostEqual(geom_data['likeness'], 1)