Package ffx.openmm.amoeba

Class GKCavitationForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.amoeba.GKCavitationForce

Direct Known Subclasses:

AmoebaGKCavitationForce

public class GKCavitationForce
extends Force

Implicit Solvent Cavitation Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
GKCavitationForce()	Constructor.

Method Summary

Modifier and Type	Method	Description
void	addParticle(double radius, double surfaceTension, int isHydrogen)	Add an atom to the Cavitation force.
void	destroy()	Destroy the force.
void	setNonbondedMethod(int method)	Set the nonbonded method.
void	setParticleParameters(int index, double radius, double surfaceTension, int isHydrogen)	Set the parameters for an atom in the Cavitation force.
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

GKCavitationForce

public GKCavitationForce()

Constructor.

Method Details

addParticle

public void addParticle(double radius,
 double surfaceTension,
 int isHydrogen)

Add an atom to the Cavitation force.

Parameters:

radius - Atomic radius.

surfaceTension - Surface tension.

isHydrogen - Is this a hydrogen atom?

setParticleParameters

public void setParticleParameters(int index,
 double radius,
 double surfaceTension,
 int isHydrogen)

Set the parameters for an atom in the Cavitation force.

Parameters:

index - Atom index.

radius - Atomic radius.

surfaceTension - Surface tension.

isHydrogen - Is this a hydrogen atom?

setNonbondedMethod

public void setNonbondedMethod(int method)

Set the nonbonded method.

Parameters:

method - Nonbonded method.

destroy

public void destroy()

Destroy the force.

updateParametersInContext

public void updateParametersInContext(Context context)

Update the parameters in the context.

Parameters:

context - OpenMM context.