def test_spherical(self): a = PointGroupAnalyzer(CH4) self.assertEqual(a.sch_symbol, "Td") self.assertEqual(len(a.get_pointgroup()), 24) a = PointGroupAnalyzer(PF6) self.assertEqual(a.sch_symbol, "Oh") self.assertEqual(len(a.get_pointgroup()), 48) xyz = XYZ.from_file(os.path.join(test_dir, "c60.xyz")) a = PointGroupAnalyzer(xyz.molecule) self.assertEqual(a.sch_symbol, "Ih")
def test_cyclic(self): a = PointGroupAnalyzer(H2O2) self.assertEqual(a.sch_symbol, "C2") self.assertEqual(len(a.get_pointgroup()), 2) a = PointGroupAnalyzer(H2O) self.assertEqual(a.sch_symbol, "C2v") self.assertEqual(len(a.get_pointgroup()), 4) a = PointGroupAnalyzer(NH3) self.assertEqual(a.sch_symbol, "C3v") self.assertEqual(len(a.get_pointgroup()), 6)
def test_dihedral(self): a = PointGroupAnalyzer(C2H4) self.assertEqual(a.sch_symbol, "D2h") self.assertEqual(len(a.get_pointgroup()), 8) a = PointGroupAnalyzer(BF3) self.assertEqual(a.sch_symbol, "D3h") self.assertEqual(len(a.get_pointgroup()), 12) xyz = XYZ.from_file(os.path.join(test_dir, "b12h12.xyz")) a = PointGroupAnalyzer(xyz.molecule) self.assertEqual(a.sch_symbol, "D5d")
def test_cyclic(self): a = PointGroupAnalyzer(H2O2) self.assertEqual(a.sch_symbol, "C2") self.assertEqual(len(a.get_pointgroup()), 2) a = PointGroupAnalyzer(H2O) self.assertEqual(a.sch_symbol, "C2v") self.assertEqual(len(a.get_pointgroup()), 4) a = PointGroupAnalyzer(NH3) self.assertEqual(a.sch_symbol, "C3v") self.assertEqual(len(a.get_pointgroup()), 6) cs2 = read_mol(os.path.join(test_dir, "Carbon_Disulfide.xyz")) a = PointGroupAnalyzer(cs2, eigen_tolerance=0.001) self.assertEqual(a.sch_symbol, "C2v")
def test_asym_top(self): coords = [[0.000000, 0.000000, 0.000000], [0.000000, 0.000000, 1.08], [1.026719, 0.000000, -0.363000], [-0.513360, -0.889165, -0.363000], [-0.513360, 0.889165, -0.363000]] mol = Molecule(["C", "H", "F", "Br", "Cl"], coords) a = PointGroupAnalyzer(mol) self.assertEqual(a.sch_symbol, "C1") self.assertEqual(len(a.get_pointgroup()), 1) coords = [[0.000000, 0.000000, 1.08], [1.026719, 0.000000, -0.363000], [-0.513360, -0.889165, -0.363000], [-0.513360, 0.889165, -0.363000]] cs_mol = Molecule(["H", "F", "Cl", "Cl"], coords) a = PointGroupAnalyzer(cs_mol) self.assertEqual(a.sch_symbol, "Cs") self.assertEqual(len(a.get_pointgroup()), 2) a = PointGroupAnalyzer(C2H2F2Br2) self.assertEqual(a.sch_symbol, "Ci") self.assertEqual(len(a.get_pointgroup()), 2)