def testSmallAngle(self):
params = a_ijk, a_eq, k_a = 48.5, 93.5, 4.6
self.assertAlmostEqual(energy.GetEAngle(*params), 2.8375113)
def GetEnergy(self):
"""Get energy (float) [kcal/mol]."""
self.energy = energy.GetEAngle(self.a_ijk, self.a_eq, self.k_a)
def testEquilibriumAngle(self):
params = a_ijk, a_eq, k_a = 146.6, 146.6, 1.0
self.assertAlmostEqual(energy.GetEAngle(*params), 0.0)
def testNoAngleSpring(self):
params = a_ijk, a_eq, k_a = 180.0, 90.0, 0.0
self.assertAlmostEqual(energy.GetEAngle(*params), 0.0)
def testSmallAngle(self):
"""Asserts correct value for smaller than equilibrium bond angle."""
params = a_ijk, a_eq, k_a = 48.5, 93.5, 4.6
self.assertAlmostEqual(energy.GetEAngle(*params), 2.8375113)
def testEquilibriumAngle(self):
"""Asserts no angle energy for equilibrium bond angle."""
params = a_ijk, a_eq, k_a = 146.6, 146.6, 1.0
self.assertAlmostEqual(energy.GetEAngle(*params), 0.0)
def testNoAngleSpring(self):
"""Asserts no angle energy for zero spring constant."""
params = a_ijk, a_eq, k_a = 180.0, 90.0, 0.0
self.assertAlmostEqual(energy.GetEAngle(*params), 0.0)