Package ffx.potential.openmm

Class RestrainTorsionsForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.PeriodicTorsionForce

ffx.potential.openmm.RestrainTorsionsForce

public class RestrainTorsionsForce
extends PeriodicTorsionForce

Restrain Torsions Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
RestrainTorsionsForce(RestrainTorsionPotentialEnergy restrainTorsionPotentialEnergy)	Restrain Torsion Force constructor.
RestrainTorsionsForce(RestrainTorsionPotentialEnergy restrainTorsionPotentialEnergy, int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Restrain Torsion Force constructor for Dual Topology.

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 Restraint-Torsion force.
void	updateForce(OpenMMEnergy openMMEnergy)	Update the Restraint-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

RestrainTorsionsForce

public RestrainTorsionsForce(RestrainTorsionPotentialEnergy restrainTorsionPotentialEnergy)

Restrain Torsion Force constructor.

Parameters:

restrainTorsionPotentialEnergy - The RestrainTorsionPotentialEnergy instance that contains the torsions.

RestrainTorsionsForce

public RestrainTorsionsForce(RestrainTorsionPotentialEnergy restrainTorsionPotentialEnergy,
 int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Restrain Torsion Force constructor for Dual Topology.

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 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 Restraint-Torsion force.

Parameters:

openMMEnergy - The OpenMM Energy that contains the restraint-torsions.

updateForce

public void updateForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Update the Restraint-Torsion force.

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.