def test_single_atom_reflection_xy_plane():
mol = Molecule(atoms=['C'], coordinates=np.array([[0, 0, 1]]))
mol.reflect('xy')
assert np.allclose(mol.coordinates, [[0, 0, -1]])
mol.reflect('xy')
assert np.allclose(mol.coordinates, [[0, 0, 1]])
mol.reflect('xy', translate=5)
assert np.allclose(mol.coordinates, [[0, 0, -6]])
mol.reflect('xy', translate=5)
assert np.allclose(mol.coordinates, [[0, 0, 1]])
def test_benzene_reflection_should_not_change_bonding():
mol = Molecule(read=benzene_xyz)
mol.reflect('xy')
mol.get_bonds()
assert np.allclose(mol.bonds, benzene_bonds)
mol.reflect('yz')
mol.get_bonds()
assert np.allclose(mol.bonds, benzene_bonds)
mol.reflect('xz')
mol.get_bonds()
assert np.allclose(mol.bonds, benzene_bonds)
def test_benzene_reflection_yz_plane_should_change_x_axis_position():
mol = Molecule(read=benzene_xyz)
mol.center([5, 0, 0])
mol.reflect('yz')
assert np.allclose(mol.get_center(), [-5, 0, 0])
def test_benzene_reflection_xy_plane_should_not_change_orientation():
mol = Molecule(read=benzene_xyz)
mol.reflect('xy')
assert np.allclose(mol.coordinates, benzene_coors)