Package ffx.potential.openmm

Class OutOfPlaneBendForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.CustomCompoundBondForce

ffx.potential.openmm.OutOfPlaneBendForce

public class OutOfPlaneBendForce
extends CustomCompoundBondForce

OpenMM Out-of-Plane Bend Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
OutOfPlaneBendForce(OutOfPlaneBendPotentialEnergy outOfPlaneBendPotentialEnergy)	Create an Out-of-Plane Bend Force.
OutOfPlaneBendForce(OutOfPlaneBendPotentialEnergy outOfPlaneBendPotentialEnergy, int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Create an Out-of-Plane Bend 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 Out-of-Plane Bend Force.
static Force	constructForce(OpenMMEnergy openMMEnergy)	Convenience method to construct an OpenMM Out-of-Plane Bend Force.
void	updateForce(int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Update an existing angle force for the Dual-Topology OpenMM System.
void	updateForce(OpenMMEnergy openMMEnergy)	Update an existing angle force for the OpenMM System.

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

OutOfPlaneBendForce

public OutOfPlaneBendForce(OutOfPlaneBendPotentialEnergy outOfPlaneBendPotentialEnergy)

Create an Out-of-Plane Bend Force.

Parameters:

outOfPlaneBendPotentialEnergy - The OutOfPlaneBendPotentialEnergy instance that contains the out-of-plane bends.

OutOfPlaneBendForce

public OutOfPlaneBendForce(OutOfPlaneBendPotentialEnergy outOfPlaneBendPotentialEnergy,
 int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Create an Out-of-Plane Bend Force for Dual Topology.

Parameters:

outOfPlaneBendPotentialEnergy - The OutOfPlaneBendPotentialEnergy instance that contains the out-of-plane bends.

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 Out-of-Plane Bend Force.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the out-of-plane bends.

Returns:

An OpenMM Out-of-Plane Bend Force, or null if there are no out-of-plane bends.

constructForce

public static Force constructForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Convenience method to construct a Dual-Topology OpenMM Out-of-Plane Bend Force.

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.

Returns:

An OpenMM Out-of-Plane Bend Force, or null if there are no out-of-plane bends.

updateForce

public void updateForce(OpenMMEnergy openMMEnergy)

Update an existing angle force for the OpenMM System.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the angles.

updateForce

public void updateForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Update an existing angle force for the Dual-Topology OpenMM System.

Parameters:

topology - The topology index for the OpenMM System.

openMMDualTopologyEnergy - The OpenMMDualTopologyEnergy instance.