Package ffx.numerics.multipole
Class GKEnergyQI
java.lang.Object
ffx.numerics.multipole.GKEnergyQI
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Constructor Summary
ConstructorDescriptionGKEnergyQI
(double soluteDielectric, double solventDielectric, double gkc, boolean gradient) Compute the GK Energy using a QI frame. -
Method Summary
Modifier and TypeMethodDescriptionvoid
initBorn
(double[] r, double r2, double rbi, double rbk) void
initPotential
(double[] r, double r2, double rbi, double rbk) double
double
multipoleEnergyAndGradient
(PolarizableMultipole mI, PolarizableMultipole mK, double[] gradI, double[] torqueI, double[] torqueK) double
double
double
polarizationEnergyAndGradient
(PolarizableMultipole mI, PolarizableMultipole mK, double mutualMask, double[] gradI, double[] torqueI, double[] torqueK) double
polarizationEnergyBornGrad
(PolarizableMultipole mI, PolarizableMultipole mK, boolean mutual)
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Constructor Details
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GKEnergyQI
public GKEnergyQI(double soluteDielectric, double solventDielectric, double gkc, boolean gradient) Compute the GK Energy using a QI frame.- Parameters:
soluteDielectric
- Solute dielectric constant.solventDielectric
- Solvent dielectric constant.gkc
- The GK interaction parameter.gradient
- If true, the gradient will be computed.
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Method Details
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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
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polarizationEnergy
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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
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polarizationEnergyBornGrad
public double polarizationEnergyBornGrad(PolarizableMultipole mI, PolarizableMultipole mK, boolean mutual)
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