Package ffx.potential.openmm

Class InPlaneAngleForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.CustomCompoundBondForce

ffx.potential.openmm.InPlaneAngleForce

public class InPlaneAngleForce
extends CustomCompoundBondForce

OpenMM In-Plane Angle Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
InPlaneAngleForce(AnglePotentialEnergy anglePotentialEnergy, int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Create a Dual Topology OpenMM Angle Force.
InPlaneAngleForce(AnglePotentialEnergy anglePotentialEnergy, OpenMMEnergy openMMEnergy)	Create an OpenMM Angle Force.

Method Summary

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

Methods inherited from class ffx.openmm.CustomCompoundBondForce

addBond, addEnergyParameterDerivative, addFunction, addGlobalParameter, addPerBondParameter, addTabulatedFunction, destroy, getBondParameters, getEnergyFunction, getEnergyParameterDerivativeName, getFunctionParameters, getFunctionParameters, getGlobalParameterDefaultValue, getGlobalParameterName, getNumBonds, getNumEnergyParameterDerivatives, getNumFunctions, getNumGlobalParameters, getNumParticlesPerBond, getNumPerBondParameters, getNumTabulatedFunctions, getPerBondParameterName, getTabulatedFunction, getTabulatedFunctionName, setBondParameters, setEnergyFunction, setFunctionParameters, setGlobalParameterDefaultValue, setGlobalParameterName, setPerBondParameterName, 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

InPlaneAngleForce

public InPlaneAngleForce(AnglePotentialEnergy anglePotentialEnergy,
 OpenMMEnergy openMMEnergy)

Create an OpenMM Angle Force.

Parameters:

anglePotentialEnergy - The AnglePotentialEnergy that contains the angles.

openMMEnergy - The OpenMM Energy instance that contains the angles.

InPlaneAngleForce

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

Create a Dual Topology OpenMM Angle Force.

Parameters:

anglePotentialEnergy - The AnglePotentialEnergy that contains the angles.

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 In-Plane Angle Force.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the angles.

Returns:

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

constructForce

public static Force constructForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Convenience method to construct a Dual Topology OpenMM In-Plane Angle Force.

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.

Returns:

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

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 Dual Topology OpenMM System.

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.