Package ffx.potential.openmm

Class OpenMMCustomGBForce

java.lang.Object

ffx.potential.openmm.OpenMMForce

ffx.potential.openmm.OpenMMCustomGBForce

Direct Known Subclasses:

FixedChargeGBForce

public class OpenMMCustomGBForce
extends OpenMMForce

OpenMM CustomGBForce.

Field Summary

Fields inherited from class ffx.potential.openmm.OpenMMForce

forcePointer

Constructor Summary

Constructors

Constructor	Description
OpenMMCustomGBForce()	OpenMM CustomGBForce constructor.

Method Summary

Modifier and Type	Method	Description
void	addComputedValue(String name, String expression, int type)	Add a computed value.
void	addEnergyTerm(String expression, int type)	Add an energy term.
void	addGlobalParameter(String name, double value)	Add a global parameter.
void	addParticle(OpenMMDoubleArray particleParameters)	Add a particle to the force.
void	addPerParticleParameter(String name)	Add per particle parameter.
void	destroy()	Destroy the force.
void	setCutoffDistance(double off)	Set the cutoff distance.
void	setParticleParameters(int index, OpenMMDoubleArray particleParameters)	Set the particle parameters.
void	updateParametersInContext(OpenMMContext context)	Update the parameters in the context.

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

OpenMMCustomGBForce

public OpenMMCustomGBForce()

OpenMM CustomGBForce constructor.

Method Details

addPerParticleParameter

public void addPerParticleParameter(String name)

Add per particle parameter.

Parameters:

name - The name of the parameter.

addGlobalParameter

public void addGlobalParameter(String name,
 double value)

Add a global parameter.

Parameters:

name - The parameter name.

value - The parameter value.

addComputedValue

public void addComputedValue(String name,
 String expression,
 int type)

Add a computed value.

Parameters:

name - The computed value name.

expression - The computed value expression.

type - The computed value type.

addEnergyTerm

public void addEnergyTerm(String expression,
 int type)

Add an energy term.

Parameters:

expression - The energy term expression.

type - The energy term type.

addParticle

public void addParticle(OpenMMDoubleArray particleParameters)

Add a particle to the force.

Parameters:

particleParameters - The particle parameters.

setParticleParameters

public void setParticleParameters(int index,
 OpenMMDoubleArray particleParameters)

Set the particle parameters.

Parameters:

index - The particle index.

particleParameters - The particle parameters.

setCutoffDistance

public void setCutoffDistance(double off)

Set the cutoff distance.

Parameters:

off - The cutoff distance.

updateParametersInContext

public void updateParametersInContext(OpenMMContext context)

Update the parameters in the context.

Parameters:

context - The context.

destroy

public void destroy()

Destroy the force.