Package ffx.potential.openmm

Class UreyBradleyForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.HarmonicBondForce

ffx.potential.openmm.UreyBradleyForce

public class UreyBradleyForce
extends HarmonicBondForce

Urey-Bradley Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
UreyBradleyForce(UreyBradleyPotentialEnergy ureyBradleyPotentialEnergy)	Urey-Bradly Force constructor.
UreyBradleyForce(UreyBradleyPotentialEnergy ureyBradleyPotentialEnergy, int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Urey-Bradly Force constructor.

Method Summary

Modifier and Type	Method	Description
static Force	constructForce(int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Convenience method to construct an OpenMM Urey-Bradley Force.
static Force	constructForce(OpenMMEnergy openMMEnergy)	Convenience method to construct an OpenMM Urey-Bradley Force.
void	updateForce(int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Update the Urey-Bradley parameters in the OpenMM Context.
void	updateForce(OpenMMEnergy openMMEnergy)	Update the Urey-Bradley parameters in the OpenMM Context.

Methods inherited from class ffx.openmm.HarmonicBondForce

addBond, destroy, getBondParameters, getBondParameters, getNumBonds, setBondParameters, 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

UreyBradleyForce

public UreyBradleyForce(UreyBradleyPotentialEnergy ureyBradleyPotentialEnergy)

Urey-Bradly Force constructor.

Parameters:

ureyBradleyPotentialEnergy - The UreyBradleyPotentialEnergy instance.

UreyBradleyForce

public UreyBradleyForce(UreyBradleyPotentialEnergy ureyBradleyPotentialEnergy,
 int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Urey-Bradly Force constructor.

Parameters:

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 Urey-Bradley Force.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the angles.

Returns:

An OpenMM Urey-Bradley Force, or null if there are no Urey-Bradley.

constructForce

public static Force constructForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Convenience method to construct an OpenMM Urey-Bradley Force.

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.

updateForce

public void updateForce(OpenMMEnergy openMMEnergy)

Update the Urey-Bradley parameters in the OpenMM Context.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the Urey-Bradley terms.

updateForce

public void updateForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Update the Urey-Bradley parameters in the OpenMM Context.

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.