def GetEnergy(self):
"""Get energy (float) [kcal/mol]."""
self.energy = energy.GetEOutofplane(self.o_ijkl, self.v_n)
def testMinOutofplaneAngle(self):
params = o_ijkl, v_n = -90.0, 1.0
self.assertAlmostEqual(energy.GetEOutofplane(*params), 2.0)
def testAllOutofplaneParams(self):
params = o_ijkl, v_n = 16.7, 1.3
self.assertAlmostEqual(energy.GetEOutofplane(*params), 0.2146978)
def testNoOutofplaneBarrier(self):
params = o_ijkl, v_n = 45.0, 0.0
self.assertAlmostEqual(energy.GetEOutofplane(*params), 0.0)
def testAllOutofplaneParams(self):
"""Asserts correct value for an arbitrary combination of parameters."""
params = o_ijkl, v_n = 16.7, 1.3
self.assertAlmostEqual(energy.GetEOutofplane(*params), 0.2146978)
def testMinOutofplaneAngle(self):
"""Asserts maximum outofplane energy for negative ninety degree angle."""
params = o_ijkl, v_n = -90.0, 1.0
self.assertAlmostEqual(energy.GetEOutofplane(*params), 2.0)
def testInPlaneAngle(self):
"""Asserts no outofplane energy for in-plane angle."""
params = o_ijkl, v_n = 0.0, 1.0
self.assertAlmostEqual(energy.GetEOutofplane(*params), 0.0)
def testNoOutofplaneBarrier(self):
"""Asserts no outofplane energy for zero barrier."""
params = o_ijkl, v_n = 45.0, 0.0
self.assertAlmostEqual(energy.GetEOutofplane(*params), 0.0)