def test_nn_summaries_match(self):
"""Test nearest neighbour summary matching function."""
sa = SiteAnalyzer(self.ba_n, use_symmetry_equivalent_sites=True)
nn_a = sa.get_nearest_neighbors(0)
nn_b = sa.get_nearest_neighbors(1)
nn_c = sa.get_nearest_neighbors(4)
self.assertTrue(nn_summaries_match(nn_a, nn_b))
self.assertFalse(nn_summaries_match(nn_a, nn_c))
# test bond dist tol works
self.assertFalse(nn_summaries_match(nn_a, nn_b, bond_dist_tol=1e-10))
# test not matching bond dists
self.assertTrue(
nn_summaries_match(nn_a, nn_b, bond_dist_tol=1e-10, match_bond_dists=False)
)
def test_get_nearest_neighbors(self):
"""Check getting nearest neighbors."""
sa = SiteAnalyzer(self.tin_dioxide)
info = sa.get_nearest_neighbors(4)
self.assertEqual(len(info), 3)
self.assertEqual(info[0]["element"], "Sn4+")
self.assertEqual(info[0]["inequiv_index"], 0)
self.assertAlmostEqual(info[0]["dist"], 2.0922101061490546)
info = sa.get_nearest_neighbors(0, inc_inequivalent_site_index=False)
self.assertTrue('inequiv_index' not in info[0])
# check different structure without oxi state
sa = SiteAnalyzer(self.ba_n)
info = sa.get_nearest_neighbors(0)
self.assertEqual(len(info), 6)
self.assertEqual(info[0]["element"], "N")
self.assertEqual(info[0]["inequiv_index"], 0)
self.assertAlmostEqual(info[0]["dist"], 1.2619877178483)