test_hdf5.py 文件源码

def test_constructors(self):
        bonds = []
        bonds.append(mastmol.Bond(atom_container=self.atoms, bond_type=self.MockBondType))
        bonds.append(mastmol.Bond(atom_container=self.atoms, atom_ids=(0,1),
                                  bond_type=self.MockBondType))
        bonds.append(self.MockBondType.to_bond(*self.coords))

        for bond_a, bond_b in itertools.combinations(bonds, 2):
            npt.assert_array_almost_equal(bond_a.coords, bond_b.coords)
            self.assertEqual(bond_a.bond_type, bond_b.bond_type)