Package ffx.openmm.amoeba

Class TorsionTorsionForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.amoeba.TorsionTorsionForce

Direct Known Subclasses:

AmoebaTorsionTorsionForce

public class TorsionTorsionForce
extends Force

Torsion-Torsion Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
TorsionTorsionForce()	Create an OpenMM TorsionTorsion Force.

Method Summary

Modifier and Type	Method	Description
void	addTorsionTorsion(int atom1, int atom2, int atom3, int atom4, int atom5, int chiralCheckAtom, int gridIndex)	Add a torsion to the TorsionTorsionForce.
void	destroy()	Destroy the Amoeba Torsion-Torsion Force.
void	setTorsionTorsionGrid(int gridIndex, com.sun.jna.ptr.PointerByReference grid)	Set the grid for a torsion-torsion.

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

TorsionTorsionForce

public TorsionTorsionForce()

Create an OpenMM TorsionTorsion Force.

Method Details

addTorsionTorsion

public void addTorsionTorsion(int atom1,
 int atom2,
 int atom3,
 int atom4,
 int atom5,
 int chiralCheckAtom,
 int gridIndex)

Add a torsion to the TorsionTorsionForce.

Parameters:

atom1 - The index of the first atom.

atom2 - The index of the second atom.

atom3 - The index of the third atom.

atom4 - The index of the fourth atom.

atom5 - The index of the fifth atom.

chiralCheckAtom - The index of the chiral check atom.

gridIndex - The index of the grid.

setTorsionTorsionGrid

public void setTorsionTorsionGrid(int gridIndex,
 com.sun.jna.ptr.PointerByReference grid)

Set the grid for a torsion-torsion.

Parameters:

gridIndex - The index of the grid.

grid - The grid.

destroy

public void destroy()

Destroy the Amoeba Torsion-Torsion Force.