def GetAnalyticGradient(self):
"""Calculate analytic (float**) gradient [kcal/(mol*A)] of energy."""
gradient.GetGBonds(self)
gradient.GetGAngles(self)
gradient.GetGTorsions(self)
gradient.GetGOutofplanes(self)
gradient.GetGNonbonded(self)
gradient.GetGBound(self)
gradient.GetGTotals(self)
def GetAnalyticGradient(self):
"""Calculate analytic (float**) gradient [kcal/(mol*A)] of energy."""
gradient.GetGBonds(self.g_bonds, self.bonds, self.atoms)
gradient.GetGAngles(self.g_angles, self.angles, self.atoms,
self.bond_graph)
gradient.GetGTorsions(self.g_torsions, self.torsions, self.atoms,
self.bond_graph)
gradient.GetGOutofplanes(self.g_outofplanes, self.outofplanes,
self.atoms, self.bond_graph)