Package ffx.potential.openmm

Class PiOrbitalTorsionForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.CustomCompoundBondForce

ffx.potential.openmm.PiOrbitalTorsionForce

public class PiOrbitalTorsionForce
extends CustomCompoundBondForce

OpenMM Pi-Orbital Torsion Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
PiOrbitalTorsionForce(PiOrbitalTorsionPotentialEnergy piOrbitalTorsionPotentialEnergy)	Create a Pi-Orbital Torsion Force.
PiOrbitalTorsionForce(PiOrbitalTorsionPotentialEnergy piOrbitalTorsionPotentialEnergy, int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Create an Pi-Orbital Torsion Force 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 Pi-Orbital Torsion Force.
static Force	constructForce(OpenMMEnergy openMMEnergy)	Convenience method to construct an OpenMM Pi-Orbital Torsion Force.
void	updateForce(int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Update the Pi-Orbital Torsion force.
void	updateForce(OpenMMEnergy openMMEnergy)	Update the Pi-Orbital Torsion force.

Methods inherited from class ffx.openmm.CustomCompoundBondForce

addBond, addEnergyParameterDerivative, addFunction, addGlobalParameter, addPerBondParameter, addTabulatedFunction, destroy, getBondParameters, getEnergyFunction, getEnergyParameterDerivativeName, getFunctionParameters, getFunctionParameters, getGlobalParameterDefaultValue, getGlobalParameterName, getNumBonds, getNumEnergyParameterDerivatives, getNumFunctions, getNumGlobalParameters, getNumParticlesPerBond, getNumPerBondParameters, getNumTabulatedFunctions, getPerBondParameterName, getTabulatedFunction, getTabulatedFunctionName, setBondParameters, setEnergyFunction, setFunctionParameters, setGlobalParameterDefaultValue, setGlobalParameterName, setPerBondParameterName, 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

PiOrbitalTorsionForce

public PiOrbitalTorsionForce(PiOrbitalTorsionPotentialEnergy piOrbitalTorsionPotentialEnergy)

Create a Pi-Orbital Torsion Force.

Parameters:

piOrbitalTorsionPotentialEnergy - The PiOrbitalTorsionPotentialEnergy instance.

PiOrbitalTorsionForce

public PiOrbitalTorsionForce(PiOrbitalTorsionPotentialEnergy piOrbitalTorsionPotentialEnergy,
 int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Create an Pi-Orbital Torsion Force for Dual Topology.

Parameters:

piOrbitalTorsionPotentialEnergy - The PiOrbitalTorsionPotentialEnergy instance.

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 Pi-Orbital Torsion Force.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the pi-orbital torsions.

Returns:

An OpenMM Pi-Orbital Torsion Force, or null if there are no pi-orbital torsions.

constructForce

public static Force constructForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

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

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.

Returns:

An OpenMM Pi-Orbital Torsion Force, or null if there are no pi-orbital torsions.

updateForce

public void updateForce(OpenMMEnergy openMMEnergy)

Update the Pi-Orbital Torsion force.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the pi-orbital torsions.

updateForce

public void updateForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Update the Pi-Orbital Torsion force.

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.