def test_constructor_SinglePotential(self):
WavePotential2 = TwoD.wavePotential()
try:
torsionPot = TwoD.torsionPotential(
wave_potentials=[WavePotential2])
except:
return 0
#print("DID not get an Exception!")
exit(1)
def test_dHdpos2D1Pos(self):
phase_shift = (0.0, 0.0)
multiplicity = (1.0, 1.0)
amplitude = (1.0, 1.0)
y_offset = (0.0, 0.0)
radians = False
positions = (0, 0)
expected_result = np.array([0, 0], ndmin=2)
potential = TwoD.wavePotential(phase_shift=phase_shift,
multiplicity=multiplicity,
amplitude=amplitude,
y_offset=y_offset,
radians=radians)
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_almost_equal(desired=expected_result,
actual=energies,
err_msg="The results of " +
potential.name + " are not correct!",
decimal=8)
def test_energies2DNPos(self):
phase_shift = (0.0, 0.0)
multiplicity = (1.0, 1.0)
amplitude = (1.0, 1.0)
y_offset = (0.0, 0.0)
radians = False
positions = [(0, 0), (90, 0), (180, 270), (270, 180), (360, 360)]
expected_result = np.array([2, 1, -1, -1, 2])
potential = TwoD.wavePotential(phase_shift=phase_shift,
multiplicity=multiplicity,
amplitude=amplitude,
y_offset=y_offset,
radians=radians)
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=list(expected_result),
actual=list(energies),
err_msg="The results of " +
potential.name + " are not correct!",
decimal=8)
def test_constructor_ListPotentials(self):
WavePotential = TwoD.wavePotential()
WavePotential2 = TwoD.wavePotential()
potential = TwoD.torsionPotential(
wave_potentials=[WavePotential, WavePotential2])
def test_constructor(self):
potential = TwoD.wavePotential()