Package ffx.openmm.amoeba

Class GeneralizedKirkwoodForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.amoeba.GeneralizedKirkwoodForce

Direct Known Subclasses:

AmoebaGeneralizedKirkwoodForce

public class GeneralizedKirkwoodForce
extends Force

Amoeba Generalized Kirkwood Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
GeneralizedKirkwoodForce()

Method Summary

Modifier and Type	Method	Description
void	addParticle_1(double charge, double radius, double hctScale, double descreen, double neck)	Add a particle to the force.
void	destroy()	Destroy the force.
void	setDielectricOffset(double offset)	Set the dielectric offset.
void	setIncludeCavityTerm(int includeCavityTerm)	Set the include cavity term.
void	setParticleParameters_1(int index, double charge, double radius, double hctScale, double descreen, double neck)	Set the particle parameters.
void	setProbeRadius(double radius)	Set the probe radius.
void	setSoluteDielectric(double dielectric)	Set the solute dielectric constant.
void	setSolventDielectric(double dielectric)	Set the solvent dielectric constant.
void	setSurfaceAreaFactor(double surfaceAreaFactor)	Set the surface area factor.
void	setTanhParameters(double beta0, double beta1, double beta2)	Set the tanh parameters.
void	setTanhRescaling(int tanhRescale)	Set the tanh rescaling.
void	updateParametersInContext(Context context)	Update the parameters in the context.

Methods inherited from class ffx.openmm.Force

getForceGroup, getForceIndex, getName, getPointer, setForceGroup, setForceIndex, setName, usesPeriodicBoundaryConditions

Methods inherited from class java.lang.Object

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

Constructor Details

GeneralizedKirkwoodForce

public GeneralizedKirkwoodForce()

Method Details

setSolventDielectric

public void setSolventDielectric(double dielectric)

Set the solvent dielectric constant.

Parameters:

dielectric - The solvent dielectric constant.

setSoluteDielectric

public void setSoluteDielectric(double dielectric)

Set the solute dielectric constant.

Parameters:

dielectric - The solute dielectric constant.

setDielectricOffset

public void setDielectricOffset(double offset)

Set the dielectric offset.

Parameters:

offset - The dielectric offset.

setTanhRescaling

public void setTanhRescaling(int tanhRescale)

Set the tanh rescaling.

Parameters:

tanhRescale - The tanh rescaling.

setTanhParameters

public void setTanhParameters(double beta0,
 double beta1,
 double beta2)

Set the tanh parameters.

Parameters:

beta0 - The tanh parameter beta0.

beta1 - The tanh parameter beta1.

beta2 - The tanh parameter beta2.

setProbeRadius

public void setProbeRadius(double radius)

Set the probe radius.

Parameters:

radius - The probe radius.

setIncludeCavityTerm

public void setIncludeCavityTerm(int includeCavityTerm)

Set the include cavity term.

Parameters:

includeCavityTerm - The include cavity term.

setSurfaceAreaFactor

public void setSurfaceAreaFactor(double surfaceAreaFactor)

Set the surface area factor.

Parameters:

surfaceAreaFactor - The surface area factor.

addParticle_1

public void addParticle_1(double charge,
 double radius,
 double hctScale,
 double descreen,
 double neck)

Add a particle to the force.

Parameters:

charge - The charge of the particle.

radius - The radius of the particle.

hctScale - The hctScale of the particle.

descreen - The descreen of the particle.

neck - The neck of the particle.

setParticleParameters_1

public void setParticleParameters_1(int index,
 double charge,
 double radius,
 double hctScale,
 double descreen,
 double neck)

Set the particle parameters.

Parameters:

index - The index of the particle.

charge - The charge of the particle.

radius - The radius of the particle.

hctScale - The hctScale of the particle.

descreen - The descreen of the particle.

neck - The neck of the particle.

updateParametersInContext

public void updateParametersInContext(Context context)

Update the parameters in the context.

Parameters:

context - The OpenMM context.

destroy

public void destroy()

Destroy the force.