Package ffx.potential.openmm

Class ImproperTorsionForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.PeriodicTorsionForce

ffx.potential.openmm.ImproperTorsionForce

public class ImproperTorsionForce
extends PeriodicTorsionForce

OpenMM Improper Torsion Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
ImproperTorsionForce(ImproperTorsionPotentialEnergy improperTorsionPotentialEnergy)	Create an OpenMM Improper Torsion Force.
ImproperTorsionForce(ImproperTorsionPotentialEnergy improperTorsionPotentialEnergy, int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Create a Dual Topology OpenMM Improper Torsion Force.

Method Summary

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

ImproperTorsionForce

public ImproperTorsionForce(ImproperTorsionPotentialEnergy improperTorsionPotentialEnergy)

Create an OpenMM Improper Torsion Force.

Parameters:

improperTorsionPotentialEnergy - The ImproperTorsionPotentialEnergy instance that contains the improper torsions.

ImproperTorsionForce

public ImproperTorsionForce(ImproperTorsionPotentialEnergy improperTorsionPotentialEnergy,
 int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Create a Dual Topology OpenMM Improper Torsion Force.

Parameters:

improperTorsionPotentialEnergy - The ImproperTorsionPotentialEnergy instance that contains the improper 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 Improper Torsion Force.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the improper torsions.

Returns:

An Improper Torsion Force, or null if there are no improper torsions.

constructForce

public static Force constructForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Convenience method to construct a Dual Topology OpenMM Improper 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 Improper Torsion force.

Parameters:

openMMEnergy - The OpenMM Energy that contains the improper torsions.

updateForce

public void updateForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Update the Dual Topology Improper Torsion force.

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.