def test_canonical_rank(self):
pentane = Geometry(os.path.join(prefix, "test_files", "pentane.xyz"))
pentane_rank = [1, 3, 4, 2, 0]
test_rank = pentane.canonical_rank(heavy_only=True)
self.assertSequenceEqual(test_rank, pentane_rank)
mol = Geometry(os.path.join(prefix, "test_files", "6a2e5am1hex.xyz"))
mol_rank = [11, 9, 8, 10, 6, 5, 4, 7, 3, 0, 2, 1]
test_rank = mol.canonical_rank(heavy_only=True)
self.assertSequenceEqual(test_rank, mol_rank)
def test_canonical_rank(self):
pentane = Geometry(TestGeometry.pent)
pentane_rank = [0, 1, 2, 1, 0]
test_rank = pentane.canonical_rank(heavy_only=True)
self.assertSequenceEqual(test_rank, pentane_rank)
