Package ffx.potential.openmm

Class OpenMMCustomAngleForce

java.lang.Object

ffx.potential.openmm.OpenMMForce

ffx.potential.openmm.OpenMMCustomAngleForce

Direct Known Subclasses:

AngleForce

public class OpenMMCustomAngleForce
extends OpenMMForce

OpenMM CustomAngleForce wrapper.

Field Summary

Fields inherited from class ffx.potential.openmm.OpenMMForce

forcePointer

Constructor Summary

Constructors

Constructor	Description
OpenMMCustomAngleForce(String energy)

Method Summary

Modifier and Type	Method	Description
void	addAngle(int i1, int i2, int i3, OpenMMDoubleArray parameters)	Add an angle force to the OpenMM System.
void	addPerAngleParameter(String name)	Add a per-angle parameter to the OpenMM System.
void	setAngleParameters(int index, int i1, int i2, int i3, OpenMMDoubleArray parameters)	Set the parameters for one angle in the OpenMM System.
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

OpenMMCustomAngleForce

public OpenMMCustomAngleForce(String energy)

Method Details

addPerAngleParameter

public void addPerAngleParameter(String name)

Add a per-angle parameter to the OpenMM System.

Parameters:

name - The name of the parameter.

addAngle

public void addAngle(int i1,
 int i2,
 int i3,
 OpenMMDoubleArray parameters)

Add an angle force to the OpenMM System.

Parameters:

i1 - The index of the first atom.

i2 - The index of the second atom.

i3 - The index of the third atom.

parameters - The parameters for the angle.

setAngleParameters

public void setAngleParameters(int index,
 int i1,
 int i2,
 int i3,
 OpenMMDoubleArray parameters)

Set the parameters for one angle in the OpenMM System.

Parameters:

index - The index of the angle.

i1 - The index of the first atom.

i2 - The index of the second atom.

i3 - The index of the third atom.

parameters - The angle parameters.

updateParametersInContext

public void updateParametersInContext(OpenMMContext openMMContext)

Update the parameters in the OpenMM Context.

Parameters:

openMMContext - The OpenMM Context.