Package ffx.potential.openmm

Class AngleForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.CustomAngleForce

ffx.potential.openmm.AngleForce

public class AngleForce
extends CustomAngleForce

OpenMM Angle Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
AngleForce(AnglePotentialEnergy anglePotentialEnergy, int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Create an OpenMM Angle Force.
AngleForce(AnglePotentialEnergy anglePotentialEnergy, OpenMMEnergy openMMEnergy)	Create an OpenMM Angle Force.

Method Summary

Modifier and Type	Method	Description
static Force	constructForce(int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Add a bond force to the OpenMM System
static Force	constructForce(OpenMMEnergy openMMEnergy)	Convenience method to construct an OpenMM Angle Force.
void	updateForce(int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Update an existing angle force for the OpenMM System.
void	updateForce(OpenMMEnergy openMMEnergy)	Update an existing angle force for the OpenMM System.

Methods inherited from class ffx.openmm.CustomAngleForce

addAngle, addEnergyParameterDerivative, addGlobalParameter, addPerAngleParameter, destroy, getAngleParameters, getAngleParameters, getEnergyFunction, getEnergyParameterDerivativeName, getGlobalParameterDefaultValue, getGlobalParameterName, getNumAngles, getNumEnergyParameterDerivatives, getNumGlobalParameters, getNumPerAngleParameters, getPerAngleParameterName, setAngleParameters, setEnergyFunction, setGlobalParameterDefaultValue, setGlobalParameterName, setPerAngleParameterName, setUsesPeriodicBoundaryConditions, updateParametersInContext, usesPeriodicBoundaryConditions

Methods inherited from class ffx.openmm.Force

getForceGroup, getForceIndex, getName, getPointer, setForceGroup, setForceIndex, setName

Methods inherited from class java.lang.Object

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

Constructor Details

AngleForce

public AngleForce(AnglePotentialEnergy anglePotentialEnergy,
 OpenMMEnergy openMMEnergy)

Create an OpenMM Angle Force.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the angles.

AngleForce

public AngleForce(AnglePotentialEnergy anglePotentialEnergy,
 int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Create an OpenMM Angle Force.

Parameters:

anglePotentialEnergy - The AnglePotentialEnergy instance.

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.

Method Details

constructForce

public static Force constructForce(OpenMMEnergy openMMEnergy)

Convenience method to construct an OpenMM Angle Force.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the angles.

Returns:

An Angle Force, or null if there are no angles.

constructForce

public static Force constructForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Add a bond force to the OpenMM System

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.

updateForce

public void updateForce(OpenMMEnergy openMMEnergy)

Update an existing angle force for the OpenMM System.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the angles.

updateForce

public void updateForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Update an existing angle force for the OpenMM System.

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.