test_hdf5.py 文件源码

def test_constructors(self):
        molecules = []
        molecules.append(mastmol.Molecule(atoms=self.atoms, bonds=self.bonds,
                                         mol_type=self.MockMoleculeType))
        molecules.append(self.MockMoleculeType.to_molecule(self.coords))

        for mol_a, mol_b in itertools.combinations(molecules, 2):
            npt.assert_array_almost_equal(mol_a.atom_coords, mol_b.atom_coords)
            for bond_a, bond_b in zip(mol_a.bonds, mol_b.bonds):
                self.assertIs(bond_a.bond_type, bond_b.bond_type)
            for atom_a, atom_b in zip(mol_a.atoms, mol_b.atoms):
                self.assertIs(atom_a.atom_type, atom_b.atom_type)