Package ffx.potential.openmm

Class TorsionForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.PeriodicTorsionForce

ffx.potential.openmm.TorsionForce

public class TorsionForce
extends PeriodicTorsionForce

Torsion Force.

Since:

1.0

Author:

Michael J. Schnieders

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
TorsionForce(TorsionPotentialEnergy torsionPotentialEnergy, int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Torsion Force constructor for Dual Topology.
TorsionForce(TorsionPotentialEnergy torsionPotentialEnergy, OpenMMEnergy openMMEnergy)	Torsion Force constructor.

Method Summary

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

Methods inherited from class ffx.openmm.PeriodicTorsionForce

addTorsion, destroy, getNumTorsions, getTorsionParameters, getTorsionParameters, setTorsionParameters, 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

TorsionForce

public TorsionForce(TorsionPotentialEnergy torsionPotentialEnergy,
 OpenMMEnergy openMMEnergy)

Torsion Force constructor.

Parameters:

torsionPotentialEnergy - The TorsionPotentialEnergy instance that contains the torsions.

openMMEnergy - The OpenMM Energy instance that contains the torsions.

TorsionForce

public TorsionForce(TorsionPotentialEnergy torsionPotentialEnergy,
 int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Torsion Force constructor for Dual Topology.

Parameters:

torsionPotentialEnergy - The TorsionPotentialEnergy instance that contains the 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 Torsion Force.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the torsions.

Returns:

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

constructForce

public static Force constructForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

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

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.

Returns:

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

updateForce

public void updateForce(OpenMMEnergy openMMEnergy)

Update the Torsion force.

Parameters:

openMMEnergy - The OpenMM Energy that contains the torsions.

updateForce

public void updateForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Update the Torsion force.

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.