def GetEnergy(self, kintype):
"""Calculate (float) energy [kcal/mol] and all energy components."""
energy.GetEBonds(self)
energy.GetEAngles(self)
energy.GetETorsions(self)
energy.GetEOutofplanes(self)
energy.GetENonbonded(self)
energy.GetEBound(self)
energy.GetEKinetic(self, kintype)
energy.GetETotals(self)
def GetEnergy(self, kintype):
"""Calculate (float) energy [kcal/mol] and all energy components."""
self.e_bonds = energy.GetEBonds(self.bonds)
self.e_angles = energy.GetEAngles(self.angles)
self.e_torsions = energy.GetETorsions(self.torsions)
self.e_outofplanes = energy.GetEOutofplanes(self.outofplanes)
self.e_vdw, self.e_elst = energy.GetENonbonded(self.atoms,
self.nonints,
self.dielectric)
self.e_bound = energy.GetEBound(self.atoms, self.k_box, self.bound,
self.origin, self.boundtype)
self.e_kinetic = energy.GetEKinetic(self.atoms, kintype)
self.e_bonded = (self.e_bonds + self.e_angles + self.e_torsions +
self.e_outofplanes)
self.e_nonbonded = (self.e_vdw + self.e_elst)
self.e_potential = (self.e_bonded + self.e_nonbonded + self.e_bound)
self.e_total = (self.e_potential + self.e_kinetic)