Package ffx.potential.openmm

Class AngleTorsionForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.CustomCompoundBondForce

ffx.potential.openmm.AngleTorsionForce

public class AngleTorsionForce
extends CustomCompoundBondForce

OpenMM Angle-Torsion Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
AngleTorsionForce(AngleTorsionPotentialEnergy angleTorsionPotentialEnergy)	Create an OpenMM Angle-Torsion Force.
AngleTorsionForce(AngleTorsionPotentialEnergy angleTorsionPotentialEnergy, int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Create a Dual Topology OpenMM Angle-Torsion Force.

Method Summary

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

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

AngleTorsionForce

public AngleTorsionForce(AngleTorsionPotentialEnergy angleTorsionPotentialEnergy)

Create an OpenMM Angle-Torsion Force.

Parameters:

angleTorsionPotentialEnergy - The AngleTorsionPotentialEnergy instance that contains the Angle-Torsions

AngleTorsionForce

public AngleTorsionForce(AngleTorsionPotentialEnergy angleTorsionPotentialEnergy,
 int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Create a Dual Topology OpenMM Angle-Torsion Force.

Parameters:

angleTorsionPotentialEnergy - The AngleTorsionPotentialEnergy instance that contains the Angle-Torsions.

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-Torsion Force.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the angle-torsions.

Returns:

An OpenMM Stretch-Bend Force, or null if there are no angle-torsion.

constructForce

public static Force constructForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

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

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.

Returns:

An OpenMM Stretch-Bend Force, or null if there are no angle-torsion.

updateForce

public void updateForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Update the Dual Topology Angle-Torsion Force.

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.