Package ffx.numerics.multipole

Class GKEnergyGlobal

java.lang.Object

ffx.numerics.multipole.GKEnergyGlobal

public class GKEnergyGlobal
extends Object

Constructor Summary

Constructors

Constructor	Description
GKEnergyGlobal(double gkc, double epsilon, boolean gradient)	Constructor for GKEnergyGlobal.

Method Summary

Modifier and Type	Method	Description
void	initBorn(double[] r, double r2, double rbi, double rbk)
void	initPotential(double[] r, double r2, double rbi, double rbk)
double	multipoleEnergy(PolarizableMultipole mI, PolarizableMultipole mK)
double	multipoleEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] gradI, double[] torqueI, double[] torqueK)
double	multipoleEnergyBornGrad(PolarizableMultipole mI, PolarizableMultipole mK)
double	polarizationEnergy(PolarizableMultipole mI, PolarizableMultipole mK)
double	polarizationEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double mutualMask, double[] gradI, double[] torqueI, double[] torqueK)
double	polarizationEnergyBornGrad(PolarizableMultipole mI, PolarizableMultipole mK, boolean mutual)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

GKEnergyGlobal

public GKEnergyGlobal(double gkc,
 double epsilon,
 boolean gradient)

Constructor for GKEnergyGlobal.

Parameters:

gkc - The GK generalizing function constant.

epsilon - The solvent dielectric.

gradient - If true, compute the gradient and torque.

Method Details

initPotential

public void initPotential(double[] r,
 double r2,
 double rbi,
 double rbk)

initBorn

public void initBorn(double[] r,
 double r2,
 double rbi,
 double rbk)

multipoleEnergy

public double multipoleEnergy(PolarizableMultipole mI,
 PolarizableMultipole mK)

polarizationEnergy

public double polarizationEnergy(PolarizableMultipole mI,
 PolarizableMultipole mK)

multipoleEnergyAndGradient

public double multipoleEnergyAndGradient(PolarizableMultipole mI,
 PolarizableMultipole mK,
 double[] gradI,
 double[] torqueI,
 double[] torqueK)

polarizationEnergyAndGradient

public double polarizationEnergyAndGradient(PolarizableMultipole mI,
 PolarizableMultipole mK,
 double mutualMask,
 double[] gradI,
 double[] torqueI,
 double[] torqueK)

multipoleEnergyBornGrad

public double multipoleEnergyBornGrad(PolarizableMultipole mI,
 PolarizableMultipole mK)

polarizationEnergyBornGrad

public double polarizationEnergyBornGrad(PolarizableMultipole mI,
 PolarizableMultipole mK,
 boolean mutual)