Package ffx.potential.openmm

Class StretchTorsionForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.CustomCompoundBondForce

ffx.potential.openmm.StretchTorsionForce

public class StretchTorsionForce
extends CustomCompoundBondForce

OpenMM Stretch-Torsion Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
StretchTorsionForce(StretchTorsionPotentialEnergy stretchTorsionPotentialEnergy)	Create an OpenMM Stretch-Torsion Force.
StretchTorsionForce(StretchTorsionPotentialEnergy stretchPotentialEnergy, int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Create a Dual Topology OpenMM Stretch-Torsion Force.

Method Summary

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

StretchTorsionForce

public StretchTorsionForce(StretchTorsionPotentialEnergy stretchTorsionPotentialEnergy)

Create an OpenMM Stretch-Torsion Force.

Parameters:

stretchTorsionPotentialEnergy - The StretchTorsionPotentialEnergy instance that contains the stretch-torsions.

StretchTorsionForce

public StretchTorsionForce(StretchTorsionPotentialEnergy stretchPotentialEnergy,
 int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Create a Dual Topology OpenMM Stretch-Torsion Force.

Parameters:

stretchPotentialEnergy - The StretchTorsionPotentialEnergy instance that contains the stretch-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 Stretch-Torsion Force.

Parameters:

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

Returns:

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

constructForce

public static Force constructForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Convenience method to construct a Dual Topology OpenMM Stretch-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 stretch-torsion.

updateForce

public void updateForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Update the Dual Topology Stretch-Torsion Force.

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.