Package ffx.potential.openmm

Class OpenMMCustomNonbondedForce

java.lang.Object

ffx.potential.openmm.OpenMMForce

ffx.potential.openmm.OpenMMCustomNonbondedForce

public class OpenMMCustomNonbondedForce
extends OpenMMForce

Field Summary

Fields inherited from class ffx.potential.openmm.OpenMMForce

forcePointer

Constructor Summary

Constructors

Constructor	Description
OpenMMCustomNonbondedForce(String energy)

Method Summary

Modifier and Type	Method	Description
void	addExclusion(int particle1, int particle2)	Add an exclusion.
void	addGlobalParameter(String name, double value)	Add a global parameter.
void	addInteractionGroup(OpenMMIntSet group1, OpenMMIntSet group2)	Add an interaction group.
void	addParticle(OpenMMDoubleArray parameters)	Add a particle to the force.
void	addPerParticleParameter(String name)	Add a per particle parameter.
void	destroy()	Destroy the force.
void	setCutoffDistance(double off)	Set the cutoff distance.
void	setNonbondedMethod(int method)	Set the nonbonded method.
void	setSwitchingDistance(double switchingDistance)	Set the switching distance.
void	setUseSwitchingFunction(int useSwitchingFunction)	Flag to contol use of a switching function.

Methods inherited from class ffx.potential.openmm.OpenMMForce

constructForce, 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

OpenMMCustomNonbondedForce

public OpenMMCustomNonbondedForce(String energy)

Method Details

addGlobalParameter

public void addGlobalParameter(String name,
 double value)

Add a global parameter.

Parameters:

name - The parameter name.

value - The parameter value.

addPerParticleParameter

public void addPerParticleParameter(String name)

Add a per particle parameter.

Parameters:

name - The parameter name.

addParticle

public void addParticle(OpenMMDoubleArray parameters)

Add a particle to the force.

Parameters:

parameters - The particle parameters.

addInteractionGroup

public void addInteractionGroup(OpenMMIntSet group1,
 OpenMMIntSet group2)

Add an interaction group.

Parameters:

group1 - The first group.

group2 - The second group.

setNonbondedMethod

public void setNonbondedMethod(int method)

Set the nonbonded method.

Parameters:

method - The nonbonded method.

setCutoffDistance

public void setCutoffDistance(double off)

Set the cutoff distance.

Parameters:

off - The cutoff distance.

setUseSwitchingFunction

public void setUseSwitchingFunction(int useSwitchingFunction)

Flag to contol use of a switching function.

Parameters:

useSwitchingFunction - If 1, the switching function is used.

setSwitchingDistance

public void setSwitchingDistance(double switchingDistance)

Set the switching distance.

Parameters:

switchingDistance - The switching distance.

addExclusion

public void addExclusion(int particle1,
 int particle2)

Add an exclusion.

Parameters:

particle1 - The first particle.

particle2 - The second particle.

destroy

public void destroy()

Destroy the force.