Ejemplo n.º 1
0
    def test_order():
        """Test that ``order`` is correct."""
        carb_3 = AtomSpec(6, 3)
        carb_1 = AtomSpec(6, 1)

        atoms = [carb_3, carb_1, carb_1, carb_3]
        bonds = [
            BondSpec(0, 1, BondOrder(1)),
            BondSpec(1, 2, BondOrder(2), True),
            BondSpec(2, 3, BondOrder(1)),
        ]

        molecule = Molecule(atoms, bonds)
        assert molecule.order() == 4
Ejemplo n.º 2
0
 def test_order():
     """Test that ``order`` returns the correct result."""
     molecule = Molecule([], [])
     assert molecule.order() == 0