def test_energies(self): c6: float = 1**(-1) c12: float = 1**(-1) x_shift: float = 0 y_shift = 0 positions = [0, 0.1, 0.2, 0.5, 1, 2, 3, 6] expected_result = np.array([ np.nan, 9.99999000 * 10**11, 2.44125000 * 10**8, 4.03200000 * 10**3, 0, -1.53808594 * 10**-2, -1.36986044 * 10**-3, -2.14330111 * 10**-5 ]) potential = pot.lennardJonesPotential(c6=c6, c12=c12, x_shift=x_shift, y_shift=y_shift) energies = potential.ene(positions) #print(energies) self.assertEqual( type(expected_result), type(energies), msg= "returnType of potential was not correct! it should be an np.array" ) np.testing.assert_almost_equal(desired=expected_result, actual=energies, err_msg="The results of " + potential.name + " are not correct!", decimal=2)
def test_dHdpos(self): c6: float = 1**(-1) c12: float = 1**(-1) x_shift: float = 0 y_shift = 0 positions = [0, 0.1, 0.2, 0.5, 1, 2, 3, 6] expected_result = np.array([ np.inf, 1.19999940 * 10**14, 1.46479687 * 10**10, 9.75360000 * 10**4, 6.00000000, -4.54101562 * 10**-2, -2.73595752 * 10**-3, -2.14325517 * 10**-5 ]) potential = pot.lennardJonesPotential(c6=c6, c12=c12, x_shift=x_shift, y_shift=y_shift) energies = potential.dhdpos(positions) #print(energies) self.assertEqual( type(expected_result), type(energies), msg= "returnType of potential was not correct! it should be an np.array" ) np.testing.assert_allclose(desired=expected_result, actual=energies, err_msg="The results of " + potential.name + " are not correct!")
def test_constructor(self): potential = pot.lennardJonesPotential()