def testAllTorsionParams(self):
params = t_ijkl, v_n, gamma, nfold, paths = 136.7, 1.8, -14.4, 3, 9
self.assertAlmostEqual(energy.GetETorsion(*params), 0.2861022)
def GetEnergy(self):
"""Get energy (float) [kcal/mol]."""
self.energy = energy.GetETorsion(self.t_ijkl, self.v_n, self.gam,
self.n, self.paths)
def testThreefold(self):
params = t_ijkl, v_n, gamma, nfold, paths = 120.0, 1.0, 0.0, 3, 1
self.assertAlmostEqual(energy.GetETorsion(*params), 2.0)
def testFivePaths(self):
params = t_ijkl, v_n, gamma, nfold, paths = 0.0, 1.0, 0.0, 1, 5
self.assertAlmostEqual(energy.GetETorsion(*params), 0.4)
def testMaxTorsionBarrier(self):
params = t_ijkl, v_n, gamma, nfold, paths = 0.0, 1.0, 0.0, 1, 1
self.assertAlmostEqual(energy.GetETorsion(*params), 2.0)
def testNegativeGamma(self):
params = t_ijkl, v_n, gamma, nfold, paths = -165.0, 1.0, -165.0, 1, 1
self.assertAlmostEqual(energy.GetETorsion(*params), 2.0)
def testAllTorsionParams(self):
"""Asserts correct value for an arbitrary combination of parameters."""
params = t_ijkl, v_n, gamma, nfold, paths = 136.7, 1.8, -14.4, 3, 9
self.assertAlmostEqual(energy.GetETorsion(*params), 0.2861022)
def testNoTorsionBarrier(self):
params = t_ijkl, v_n, gamma, nfold, paths = 93.5, 0.0, 4.7, 1, 1
self.assertAlmostEqual(energy.GetETorsion(*params), 0.0)
def testFivePaths(self):
"""Asserts one fifth of regular torsion energy with five paths."""
params = t_ijkl, v_n, gamma, nfold, paths = 0.0, 1.0, 0.0, 1, 5
self.assertAlmostEqual(energy.GetETorsion(*params), 0.4)
def testThreefold(self):
"""Asserts maximum torsion energy at maximum of threefold barrier angle."""
params = t_ijkl, v_n, gamma, nfold, paths = 120.0, 1.0, 0.0, 3, 1
self.assertAlmostEqual(energy.GetETorsion(*params), 2.0)
def testNegativeGamma(self):
"""Asserts maximum torsion energy at negative barrier offset angle."""
params = t_ijkl, v_n, gamma, nfold, paths = -165.0, 1.0, -165.0, 1, 1
self.assertAlmostEqual(energy.GetETorsion(*params), 2.0)
def testMaxTorsionBarrier(self):
"""Asserts maximum torsion energy at minimum angle."""
params = t_ijkl, v_n, gamma, nfold, paths = 0.0, 1.0, 0.0, 1, 1
self.assertAlmostEqual(energy.GetETorsion(*params), 2.0)
def testNoTorsionBarrier(self):
"""Asserts no torsion energy for zero rotation barrier."""
params = t_ijkl, v_n, gamma, nfold, paths = 93.5, 0.0, 4.7, 1, 1
self.assertAlmostEqual(energy.GetETorsion(*params), 0.0)
