Package ffx.potential.openmm

Class AmoebaTorsionTorsionForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.amoeba.TorsionTorsionForce

ffx.potential.openmm.AmoebaTorsionTorsionForce

public class AmoebaTorsionTorsionForce
extends TorsionTorsionForce

OpenMM TorsionTorsion Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
AmoebaTorsionTorsionForce(TorsionTorsionPotentialEnergy torsionTorsionPotentialEnergy)	Create an OpenMM TorsionTorsion Force.
AmoebaTorsionTorsionForce(TorsionTorsionPotentialEnergy torsionTorsionPotentialEnergy, int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Create a Dual Topology OpenMM TorsionTorsion Force.

Method Summary

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

Methods inherited from class ffx.openmm.amoeba.TorsionTorsionForce

addTorsionTorsion, destroy, getNumTorsionTorsionGrids, getNumTorsionTorsions, getTorsionTorsionGrid, getTorsionTorsionParameters, setTorsionTorsionGrid, setTorsionTorsionParameters, setUsesPeriodicBoundaryConditions, 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

AmoebaTorsionTorsionForce

public AmoebaTorsionTorsionForce(TorsionTorsionPotentialEnergy torsionTorsionPotentialEnergy)

Create an OpenMM TorsionTorsion Force.

Parameters:

torsionTorsionPotentialEnergy - The TorsionTorsionPotentialEnergy instance.

AmoebaTorsionTorsionForce

public AmoebaTorsionTorsionForce(TorsionTorsionPotentialEnergy torsionTorsionPotentialEnergy,
 int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Create a Dual Topology OpenMM TorsionTorsion Force.

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 Torsion-Torsion Force.

Parameters:

openMMEnergy - The OpenMMEnergy instance.

Returns:

A Torsion-Torsion Force, or null if there are no torsion-torsions.

constructForce

public static Force constructForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

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

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.

Returns:

A Torsion-Torsion Force, or null if there are no torsion-torsions.