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)