def GetEnergy(self):
"""Calculate bond energy (float) [kcal/mol]."""
self.energy = energy.GetEBond(self.r_ij, self.r_eq, self.k_b)
def testShortBond(self):
params = r_ij, r_eq, k_b = 1.5, 2.0, 5.0
self.assertAlmostEqual(energy.GetEBond(*params), 1.25)
def testNoBondSpring(self):
params = r_ij, r_eq, k_b = 2.0, 1.0, 0.0
self.assertAlmostEqual(energy.GetEBond(*params), 0.0)
def testEquilibriumBond(self):
params = r_ij, r_eq, k_b = 2.0, 2.0, 1.0
self.assertAlmostEqual(energy.GetEBond(*params), 0.0)
def testNoBondSpring(self):
"""Asserts no bond energy for zero spring constant."""
params = r_ij, r_eq, k_b = 2.0, 1.0, 0.0
self.assertAlmostEqual(energy.GetEBond(*params), 0.0)
def testInfiniteBond(self):
"""Asserts infinite energy for infinite bond length."""
params = r_ij, r_eq, k_b = float('inf'), 2.0, 1.0
self.assertAlmostEqual(energy.GetEBond(*params), float('inf'))
def testShortBond(self):
"""Asserts exact value for smaller than equilibrium bond length."""
params = r_ij, r_eq, k_b = 1.5, 2.0, 5.0
self.assertAlmostEqual(energy.GetEBond(*params), 1.25)
def testEquilibriumBond(self):
"""Asserts no bond energy for equilibrium length bond."""
params = r_ij, r_eq, k_b = 2.0, 2.0, 1.0
self.assertAlmostEqual(energy.GetEBond(*params), 0.0)