Package ffx.openmm

Class CustomCompoundBondForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.CustomCompoundBondForce

Direct Known Subclasses:

AngleTorsionForce, InPlaneAngleForce, OutOfPlaneBendForce, PiOrbitalTorsionForce, StretchBendForce, StretchTorsionForce

public class CustomCompoundBondForce
extends Force

Custom Compound Bond Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
CustomCompoundBondForce(int i, String energy)

Method Summary

Modifier and Type	Method	Description
void	addBond(IntArray particles, DoubleArray 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, IntArray particles, DoubleArray parameters)	Set the parameters for a Custom Compound Bond.
void	updateParametersInContext(Context context)	Update the parameters in the OpenMM Context.

Methods inherited from class ffx.openmm.Force

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

CustomCompoundBondForce

public CustomCompoundBondForce(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(IntArray particles,
 DoubleArray 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,
 IntArray particles,
 DoubleArray 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(Context context)

Update the parameters in the OpenMM Context.

Parameters:

context - The OpenMM Context.

destroy

public void destroy()

Clean up.