Package ffx.potential.openmm

Class OpenMMForce

java.lang.Object

ffx.potential.openmm.OpenMMForce

Direct Known Subclasses:

AmoebaCavitationForce, AmoebaGeneralizedKirkwoodForce, AmoebaMultipoleForce, AmoebaTorsionTorsionForce, AmoebaVDWForce, AmoebaWcaDispersionForce, OpenMMAndersenThermostat, OpenMMCMMotionRemover, OpenMMCustomAngleForce, OpenMMCustomBondForce, OpenMMCustomCentroidBondForce, OpenMMCustomCompoundBondForce, OpenMMCustomExternalForce, OpenMMCustomGBForce, OpenMMCustomNonbondedForce, OpenMMHarmonicBondForce, OpenMMMonteCarloBarostat, OpenMMNonbondedForce, OpenMMPeriodicTorsionForce

public abstract class OpenMMForce
extends Object

OpenMM Force.

Field Summary

Fields

Modifier and Type	Field	Description
protected com.sun.jna.ptr.PointerByReference	forcePointer	The forcePointer is allocated and deallocated by classes that extend OpenMMForce.

Constructor Summary

Constructors

Constructor	Description
OpenMMForce()

Method Summary

Modifier and Type	Method	Description
static OpenMMForce	constructForce(OpenMMEnergy openMMEnergy)	Construct an OpenMM Force from an OpenMMEnergy.
int	getForceGroup()	Get the force group.
int	getForceIndex()	Get the force index.
String	getName()	Get the name of the force.
com.sun.jna.ptr.PointerByReference	getPointer()	Get the pointer to the OpenMM Force.
void	setForceGroup(int forceGroup)	Set the force group.
void	setForceIndex(int forceIndex)	Set the force index.
void	setName(String name)	Set the name of the force.
boolean	usesPeriodicBoundaryConditions()	Check if the force use periodic boundary conditions.

Methods inherited from class java.lang.Object

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

Field Details

forcePointer

protected com.sun.jna.ptr.PointerByReference forcePointer

The forcePointer is allocated and deallocated by classes that extend OpenMMForce.

Constructor Details

OpenMMForce

public OpenMMForce()

Method Details

getPointer

public com.sun.jna.ptr.PointerByReference getPointer()

Get the pointer to the OpenMM Force.

Returns:

The pointer to the OpenMM Force.

constructForce

public static OpenMMForce constructForce(OpenMMEnergy openMMEnergy)

Construct an OpenMM Force from an OpenMMEnergy.

Parameters:

openMMEnergy - The OpenMMEnergy.

Returns:

An OpenMM Force.

setForceGroup

public void setForceGroup(int forceGroup)

Set the force group.

Parameters:

forceGroup - The force group.

getForceGroup

public int getForceGroup()

Get the force group.

Returns:

The force group.

setName

public void setName(String name)

Set the name of the force.

Parameters:

name - The name of the force.

getName

public String getName()

Get the name of the force.

Returns:

The name of the force.

setForceIndex

public void setForceIndex(int forceIndex)

Set the force index.

Parameters:

forceIndex - The force index.

getForceIndex

public int getForceIndex()

Get the force index.

Returns:

The force index.

usesPeriodicBoundaryConditions

public boolean usesPeriodicBoundaryConditions()

Check if the force use periodic boundary conditions. This is a virtual method that must be implemented by classes that extend OpenMMForce.

Returns:

True if the force uses periodic boundary conditions.