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()
