Package ffx.potential.openmm

Class StretchBendForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.CustomCompoundBondForce

ffx.potential.openmm.StretchBendForce

public class StretchBendForce
extends CustomCompoundBondForce

OpenMM Stretch-Bend Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
StretchBendForce(StretchBendPotentialEnergy stretchBendPotentialEnergy)	Create an OpenMM Stretch-Bend Force.
StretchBendForce(StretchBendPotentialEnergy stretchBendPotentialEnergy, int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Create an OpenMM Stretch-Bend Force for Dual Topology.

Method Summary

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

StretchBendForce

public StretchBendForce(StretchBendPotentialEnergy stretchBendPotentialEnergy)

Create an OpenMM Stretch-Bend Force.

Parameters:

stretchBendPotentialEnergy - The StretchBendPotentialEnergy instance that contains the stretch-bends.

StretchBendForce

public StretchBendForce(StretchBendPotentialEnergy stretchBendPotentialEnergy,
 int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Create an OpenMM Stretch-Bend Force for Dual Topology.

Parameters:

stretchBendPotentialEnergy - The StretchBendPotentialEnergy instance that contains the stretch-bends.

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-Bend Force.

Parameters:

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

Returns:

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

constructForce

public static Force constructForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Convenience method to construct a Dual-Topology OpenMM Stretch-Bend 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-bends.

updateForce

public void updateForce(OpenMMEnergy openMMEnergy)

Update this Stretch-Bend Force.

Parameters:

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

updateForce

public void updateForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Update existing Stretch-Bend Force for the Dual-Topology OpenMM System.

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.