Package ffx.potential.openmm

Class OpenMMHarmonicBondForce

java.lang.Object

ffx.potential.openmm.OpenMMForce

ffx.potential.openmm.OpenMMHarmonicBondForce

Direct Known Subclasses:

UreyBradleyForce

public class OpenMMHarmonicBondForce
extends OpenMMForce

OpenMM Harmonic Bond Force.

Field Summary

Fields inherited from class ffx.potential.openmm.OpenMMForce

forcePointer

Constructor Summary

Constructors

Constructor	Description
OpenMMHarmonicBondForce()

Method Summary

Modifier and Type	Method	Description
void	addBond(int i1, int i2, double length, double k)	Add a Harmonic Bond.
void	setBondParameters(int i, int i1, int i2, double length, double k)	Set the bond parameters.
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

OpenMMHarmonicBondForce

public OpenMMHarmonicBondForce()

Method Details

addBond

public void addBond(int i1,
 int i2,
 double length,
 double k)

Add a Harmonic Bond.

Parameters:

i1 - Index of the first atom.

i2 - Index of the second atom.

length - The equilibrium bond length.

k - The force constant.

setBondParameters

public void setBondParameters(int i,
 int i1,
 int i2,
 double length,
 double k)

Set the bond parameters.

Parameters:

i - The bond index.

i1 - Index of the first atom.

i2 - Index of the second atom.

length - The equilibrium bond length.

k - The force constant.

updateParametersInContext

public void updateParametersInContext(OpenMMContext openMMContext)

Update the parameters in the OpenMM Context.

Parameters:

openMMContext - The OpenMM Context.