コード例 #1
0
 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)
コード例 #2
0
    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)