Package ffx.potential.openmm

Class OpenMMPeriodicTorsionForce

java.lang.Object

ffx.potential.openmm.OpenMMForce

ffx.potential.openmm.OpenMMPeriodicTorsionForce

Direct Known Subclasses:

ImproperTorsionForce, RestrainTorsionsForce, TorsionForce

public class OpenMMPeriodicTorsionForce
extends OpenMMForce

Field Summary

Fields inherited from class ffx.potential.openmm.OpenMMForce

forcePointer

Constructor Summary

Constructors

Constructor	Description
OpenMMPeriodicTorsionForce()

Method Summary

Modifier and Type	Method	Description
void	addTorsion(int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k)	Add a torsion to the PeriodicTorsionForce.
void	destroy()
void	setTorsionParameters(int index, int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k)	Set the parameters for a torsion.
void	updateParametersInContext(OpenMMContext openMMContext)	Update the parameters for a torsion 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

OpenMMPeriodicTorsionForce

public OpenMMPeriodicTorsionForce()

Method Details

addTorsion

public void addTorsion(int particle1,
 int particle2,
 int particle3,
 int particle4,
 int periodicity,
 double phase,
 double k)

Add a torsion to the PeriodicTorsionForce.

Parameters:

particle1 - Index of the first atom.

particle2 - Index of the second atom.

particle3 - Index of the third atom.

particle4 - Index of the fourth atom.

periodicity - The periodicity of the torsion.

phase - The phase of the torsion.

k - The force constant for the torsion.

setTorsionParameters

public void setTorsionParameters(int index,
 int particle1,
 int particle2,
 int particle3,
 int particle4,
 int periodicity,
 double phase,
 double k)

Set the parameters for a torsion.

Parameters:

index - The index of the torsion for which to set parameters.

particle1 - The index of the first atom in the torsion.

particle2 - The index of the second atom in the torsion.

particle3 - The index of the third atom in the torsion.

particle4 - The index of the fourth atom in the torsion.

periodicity - The periodicity of the torsion.

phase - The phase of the torsion.

k - The force constant for the torsion.

updateParametersInContext

public void updateParametersInContext(OpenMMContext openMMContext)

Update the parameters for a torsion in the OpenMM Context.

Parameters:

openMMContext - The OpenMM Context.

destroy

public void destroy()