Package ffx.potential.openmm

Class BondForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.CustomBondForce

ffx.potential.openmm.BondForce

public class BondForce
extends CustomBondForce

Bond Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
BondForce(BondPotentialEnergy bondPotentialEnergy)	Bond Force constructor.
BondForce(BondPotentialEnergy bondPotentialEnergy, int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Bond Force constructor.

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)	Creat a bond force for the OpenMM System.
void	updateForce(int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Update an existing bond force for the OpenMM System.
void	updateForce(OpenMMEnergy openMMEnergy)	Update an existing bond force for the OpenMM System.

Methods inherited from class ffx.openmm.CustomBondForce

addBond, addEnergyParameterDerivative, addGlobalParameter, addPerBondParameter, destroy, getBondParameters, getBondParameters, getEnergyFunction, getEnergyParameterDerivativeName, getGlobalParameterDefaultValue, getGlobalParameterName, getNumBonds, getNumEnergyParameterDerivatives, getNumGlobalParameters, getNumPerBondParameters, getPerBondParameterName, setBondParameters, setEnergyFunction, 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

BondForce

public BondForce(BondPotentialEnergy bondPotentialEnergy)

Bond Force constructor.

Parameters:

bondPotentialEnergy - BondPotentialEnergy that contains the Bond instances

BondForce

public BondForce(BondPotentialEnergy bondPotentialEnergy,
 int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Bond Force constructor.

Parameters:

bondPotentialEnergy - BondPotentialEnergy that contains the Bond instances

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.

Method Details

constructForce

public static Force constructForce(OpenMMEnergy openMMEnergy)

Creat a bond force for the OpenMM System.

Parameters:

openMMEnergy - OpenMM Energy that contains the Bond instances.

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 bond force for the OpenMM System.

updateForce

public void updateForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Update an existing bond force for the OpenMM System.

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.