def test_dHdpos(self):
phase_shift = 0.0
multiplicity = 1.0
amplitude = 1.0
y_offset = 0.0
radians = False
positions = [0, 90, 180, 270, 360]
expected_result = np.array([0, 2, 0, -2, 0])
WavePotential = pot.wavePotential(phase_shift=phase_shift,
multiplicity=multiplicity,
amplitude=amplitude,
y_offset=y_offset,
radians=radians)
WavePotential2 = pot.wavePotential(phase_shift=phase_shift,
multiplicity=multiplicity,
amplitude=amplitude,
y_offset=y_offset,
radians=radians)
potential = pot.torsionPotential(
wave_potentials=[WavePotential, WavePotential2])
energies = potential.dhdpos(positions)
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=list(expected_result),
actual=list(energies),
err_msg="The results of " +
potential.name + " are not correct!",
decimal=8)
def test_constructor_ListPotentials(self):
WavePotential = pot.wavePotential()
WavePotential2 = pot.wavePotential()
potential = pot.torsionPotential(
wave_potentials=[WavePotential, WavePotential2])
def test_constructor_SinglePotential(self):
WavePotential = pot.wavePotential()
potential = pot.torsionPotential(wave_potentials=WavePotential)