Package ffx.potential.openmm

Class AmoebaCavitationForce

java.lang.Object

ffx.potential.openmm.OpenMMForce

ffx.potential.openmm.AmoebaCavitationForce

public class AmoebaCavitationForce
extends OpenMMForce

AmoebaCavitationForce.

Field Summary

Fields inherited from class ffx.potential.openmm.OpenMMForce

forcePointer

Constructor Summary

Constructors

Constructor	Description
AmoebaCavitationForce(OpenMMEnergy openMMEnergy)	Constructor.

Method Summary

Modifier and Type	Method	Description
void	addParticle(double radius, double surfaceTension, int isHydrogen)	Add an atom to the Cavitation force.
static OpenMMForce	constructForce(OpenMMEnergy openMMEnergy)	Convenience method to construct an AMOEBA Cavitation 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	updateForce(Atom[] atoms, OpenMMEnergy openMMEnergy)	Update the Cavitation force.
void	updateParametersInContext(OpenMMContext context)	Update the parameters in the context.

Methods inherited from class ffx.potential.openmm.OpenMMForce

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

AmoebaCavitationForce

public AmoebaCavitationForce(OpenMMEnergy openMMEnergy)

Constructor.

Parameters:

openMMEnergy - OpenMM energy.

Method Details

constructForce

public static OpenMMForce constructForce(OpenMMEnergy openMMEnergy)

Convenience method to construct an AMOEBA Cavitation Force.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the cavitation information.

Returns:

An AMOEBA Cavitation Force, or null if there are no cavitation interactions.

updateForce

public void updateForce(Atom[] atoms,
 OpenMMEnergy openMMEnergy)

Update the Cavitation force.

Parameters:

atoms - The atoms to update.

openMMEnergy - The OpenMM energy term.

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.

updateParametersInContext

public void updateParametersInContext(OpenMMContext context)

Update the parameters in the context.

Parameters:

context - OpenMM context.