def test_get_bonds(self):
mol1 = Molecule.from_file(os.path.join(test_dir, "t1.xyz"))
msc = MoleculeStructureComparator()
# noinspection PyProtectedMember
bonds = msc._get_bonds(mol1)
bonds_ref = [(0, 1), (0, 2), (0, 3), (0, 23), (3, 4), (3, 5), (5, 6),
(5, 7), (7, 8), (7, 9), (7, 21), (9, 10), (9, 11),
(9, 12), (12, 13), (12, 14), (12, 15), (15, 16), (15, 17),
(15, 18), (18, 19), (18, 20), (18, 21), (21, 22),
(21, 23), (23, 24), (23, 25)]
self.assertEqual(bonds, bonds_ref)
mol2 = Molecule.from_file(os.path.join(test_dir, "MgBH42.xyz"))
bonds = msc._get_bonds(mol2)
self.assertEqual(bonds, [(1, 3), (2, 3), (3, 4), (3, 5), (6, 8), (7, 8),
(8, 9), (8, 10)])
msc = MoleculeStructureComparator(ignore_ionic_bond=False)
bonds = msc._get_bonds(mol2)
self.assertEqual(bonds, [(0, 1), (0, 2), (0, 3), (0, 5), (0, 6), (0, 7),
(0, 8), (0, 9), (1, 3), (2, 3), (3, 4), (3, 5),
(6, 8), (7, 8), (8, 9), (8, 10)])
mol1 = Molecule.from_file(os.path.join(test_dir, "molecule_with_halogen_bonds_1.xyz"))
msc = MoleculeStructureComparator()
# noinspection PyProtectedMember
bonds = msc._get_bonds(mol1)
self.assertEqual(bonds, [(0, 12), (0, 13), (0, 14), (0, 15), (1, 12), (1, 16),
(1, 17), (1, 18), (2, 4), (2, 11), (2, 19), (3, 5),
(3, 10), (3, 20), (4, 6), (4, 10), (5, 11), (5, 12),
(6, 7), (6, 8), (6, 9)])
def test_get_bonds(self):
mol1 = Molecule.from_file(os.path.join(test_dir, "t1.xyz"))
msc = MoleculeStructureComparator()
# noinspection PyProtectedMember
bonds = msc._get_bonds(mol1)
bonds_ref = [(0, 1), (0, 2), (0, 3), (0, 23), (3, 4), (3, 5), (5, 6),
(5, 7), (7, 8), (7, 9), (7, 21), (9, 10), (9, 11),
(9, 12), (12, 13), (12, 14), (12, 15), (15, 16), (15, 17),
(15, 18), (18, 19), (18, 20), (18, 21), (21, 22),
(21, 23), (23, 24), (23, 25)]
self.assertEqual(bonds, bonds_ref)
mol2 = Molecule.from_file(os.path.join(test_dir, "MgBH42.xyz"))
bonds = msc._get_bonds(mol2)
self.assertEqual(bonds, [(1, 3), (2, 3), (3, 4), (3, 5), (6, 8),
(7, 8), (8, 9), (8, 10)])
msc = MoleculeStructureComparator(ignore_ionic_bond=False)
bonds = msc._get_bonds(mol2)
self.assertEqual(bonds,
[(0, 1), (0, 2), (0, 3), (0, 5), (0, 6), (0, 7),
(0, 8), (0, 9), (1, 3), (2, 3), (3, 4), (3, 5),
(6, 8), (7, 8), (8, 9), (8, 10)])
mol1 = Molecule.from_file(
os.path.join(test_dir, "molecule_with_halogen_bonds_1.xyz"))
msc = MoleculeStructureComparator()
# noinspection PyProtectedMember
bonds = msc._get_bonds(mol1)
self.assertEqual(bonds, [(0, 12), (0, 13), (0, 14), (0, 15), (1, 12),
(1, 16), (1, 17), (1, 18), (2, 4), (2, 11),
(2, 19), (3, 5), (3, 10), (3, 20), (4, 6),
(4, 10), (5, 11), (5, 12), (6, 7), (6, 8),
(6, 9)])
def test_are_equal(self):
msc1 = MoleculeStructureComparator()
mol1 = Molecule.from_file(os.path.join(test_dir, "t1.xyz"))
mol2 = Molecule.from_file(os.path.join(test_dir, "t2.xyz"))
mol3 = Molecule.from_file(os.path.join(test_dir, "t3.xyz"))
self.assertFalse(msc1.are_equal(mol1, mol2))
self.assertTrue(msc1.are_equal(mol2, mol3))
thio1 = Molecule.from_file(os.path.join(test_dir, "thiophene1.xyz"))
thio2 = Molecule.from_file(os.path.join(test_dir, "thiophene2.xyz"))
# noinspection PyProtectedMember
msc2 = MoleculeStructureComparator(
priority_bonds=msc1._get_bonds(thio1))
self.assertTrue(msc2.are_equal(thio1, thio2))
hal1 = Molecule.from_file(os.path.join(test_dir, "molecule_with_halogen_bonds_1.xyz"))
hal2 = Molecule.from_file(os.path.join(test_dir, "molecule_with_halogen_bonds_2.xyz"))
msc3 = MoleculeStructureComparator(priority_bonds=msc1._get_bonds(hal1))
self.assertTrue(msc3.are_equal(hal1, hal2))
def test_are_equal(self):
msc1 = MoleculeStructureComparator()
mol1 = Molecule.from_file(os.path.join(test_dir, "t1.xyz"))
mol2 = Molecule.from_file(os.path.join(test_dir, "t2.xyz"))
mol3 = Molecule.from_file(os.path.join(test_dir, "t3.xyz"))
self.assertFalse(msc1.are_equal(mol1, mol2))
self.assertTrue(msc1.are_equal(mol2, mol3))
thio1 = Molecule.from_file(os.path.join(test_dir, "thiophene1.xyz"))
thio2 = Molecule.from_file(os.path.join(test_dir, "thiophene2.xyz"))
# noinspection PyProtectedMember
msc2 = MoleculeStructureComparator(
priority_bonds=msc1._get_bonds(thio1))
self.assertTrue(msc2.are_equal(thio1, thio2))
hal1 = Molecule.from_file(os.path.join(test_dir, "molecule_with_halogen_bonds_1.xyz"))
hal2 = Molecule.from_file(os.path.join(test_dir, "molecule_with_halogen_bonds_2.xyz"))
msc3 = MoleculeStructureComparator(priority_bonds=msc1._get_bonds(hal1))
self.assertTrue(msc3.are_equal(hal1, hal2))
def test_get_bonds(self):
mol = read_mol(os.path.join(test_dir, "t1.xyz"))
msc = MoleculeStructureComparator()
# noinspection PyProtectedMember
bonds = msc._get_bonds(mol)
bonds_ref = [(0, 1), (0, 2), (0, 3), (0, 23), (3, 4), (3, 5), (5, 6),
(5, 7), (7, 8), (7, 9), (7, 21), (9, 10), (9, 11),
(9, 12), (12, 13), (12, 14), (12, 15), (15, 16), (15, 17),
(15, 18), (18, 19), (18, 20), (18, 21), (21, 22),
(21, 23), (23, 24), (23, 25)]
self.assertEqual(bonds, bonds_ref)
def test_to_and_from_dict(self):
msc1 = MoleculeStructureComparator()
d1 = msc1.as_dict()
d2 = MoleculeStructureComparator.from_dict(d1).as_dict()
self.assertEqual(d1, d2)
thio1 = Molecule.from_file(os.path.join(test_dir, "thiophene1.xyz"))
# noinspection PyProtectedMember
msc2 = MoleculeStructureComparator(
bond_length_cap=0.2, priority_bonds=msc1._get_bonds(thio1), priority_cap=0.5
)
d1 = msc2.as_dict()
d2 = MoleculeStructureComparator.from_dict(d1).as_dict()
self.assertEqual(d1, d2)
def test_are_equal(self):
msc1 = MoleculeStructureComparator()
mol1 = read_mol(os.path.join(test_dir, "t1.xyz"))
mol2 = read_mol(os.path.join(test_dir, "t2.xyz"))
mol3 = read_mol(os.path.join(test_dir, "t3.xyz"))
self.assertFalse(msc1.are_equal(mol1, mol2))
self.assertTrue(msc1.are_equal(mol2, mol3))
thio1 = read_mol(os.path.join(test_dir, "thiophene1.xyz"))
thio2 = read_mol(os.path.join(test_dir, "thiophene2.xyz"))
# noinspection PyProtectedMember
msc2 = MoleculeStructureComparator(
priority_bonds=msc1._get_bonds(thio1))
self.assertTrue(msc2.are_equal(thio1, thio2))
def test_are_equal(self):
msc1 = MoleculeStructureComparator()
mol1 = read_mol(os.path.join(test_dir, "t1.xyz"))
mol2 = read_mol(os.path.join(test_dir, "t2.xyz"))
mol3 = read_mol(os.path.join(test_dir, "t3.xyz"))
self.assertFalse(msc1.are_equal(mol1, mol2))
self.assertTrue(msc1.are_equal(mol2, mol3))
thio1 = read_mol(os.path.join(test_dir, "thiophene1.xyz"))
thio2 = read_mol(os.path.join(test_dir, "thiophene2.xyz"))
# noinspection PyProtectedMember
msc2 = MoleculeStructureComparator(
priority_bonds=msc1._get_bonds(thio1))
self.assertTrue(msc2.are_equal(thio1, thio2))
def test_to_and_from_dict(self):
msc1 = MoleculeStructureComparator()
d1 = msc1.as_dict()
d2 = MoleculeStructureComparator.from_dict(d1).as_dict()
self.assertEqual(d1, d2)
thio1 = Molecule.from_file(os.path.join(test_dir, "thiophene1.xyz"))
# noinspection PyProtectedMember
msc2 = MoleculeStructureComparator(
bond_length_cap=0.2,
priority_bonds=msc1._get_bonds(thio1),
priority_cap=0.5)
d1 = msc2.as_dict()
d2 = MoleculeStructureComparator.from_dict(d1).as_dict()
self.assertEqual(d1, d2)
