Package ffx.potential.openmm

Class OpenMMCustomCompoundBondForce

java.lang.Object

ffx.potential.openmm.OpenMMForce

ffx.potential.openmm.OpenMMCustomCompoundBondForce

Direct Known Subclasses:

AngleTorsionForce, InPlaneAngleForce, OutOfPlaneBendForce, PiOrbitalTorsionForce, StretchBendForce, StretchTorsionForce

public class OpenMMCustomCompoundBondForce
extends OpenMMForce

OpenMM Custom Compound Bond Force.

Field Summary

Fields inherited from class ffx.potential.openmm.OpenMMForce

forcePointer

Constructor Summary

Constructors

Constructor	Description
OpenMMCustomCompoundBondForce(int i, String energy)

Method Summary

Modifier and Type	Method	Description
void	addBond(OpenMMIntArray particles, OpenMMDoubleArray parameters)	Add a Custom Compound Bond to the OpenMM System.
void	addGlobalParameter(String name, double value)	Add a global parameter.
void	addPerBondParameter(String name)	Add a per-bond parameter to the OpenMM System.
void	destroy()	Clean up.
void	setBondParameters(int index, OpenMMIntArray particles, OpenMMDoubleArray parameters)	Set the parameters for a Custom Compound Bond.
void	updateParametersInContext(OpenMMContext openMMContext)	Update the parameters in the OpenMM Context.

Methods inherited from class ffx.potential.openmm.OpenMMForce

constructForce, getForceGroup, getForceIndex, getName, getPointer, setForceGroup, setForceIndex, setName, usesPeriodicBoundaryConditions

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

OpenMMCustomCompoundBondForce

public OpenMMCustomCompoundBondForce(int i,
 String energy)

Method Details

addPerBondParameter

public void addPerBondParameter(String name)

Add a per-bond parameter to the OpenMM System.

Parameters:

name - The name of the parameter.

addGlobalParameter

public void addGlobalParameter(String name,
 double value)

Add a global parameter.

Parameters:

name - The parameter name.

value - The parameter value.

addBond

public void addBond(OpenMMIntArray particles,
 OpenMMDoubleArray parameters)

Add a Custom Compound Bond to the OpenMM System.

Parameters:

particles - The indices of the particles.

parameters - The bond parameters.

setBondParameters

public void setBondParameters(int index,
 OpenMMIntArray particles,
 OpenMMDoubleArray parameters)

Set the parameters for a Custom Compound Bond.

Parameters:

index - The index of the bond.

particles - The indices of the particles.

parameters - The bond parameters.

updateParametersInContext

public void updateParametersInContext(OpenMMContext openMMContext)

Update the parameters in the OpenMM Context.

Parameters:

openMMContext - The OpenMM Context.

destroy

public void destroy()

Clean up.