Package ffx.potential.openmm

Class OpenMMCustomCentroidBondForce

java.lang.Object

ffx.potential.openmm.OpenMMForce

ffx.potential.openmm.OpenMMCustomCentroidBondForce

Direct Known Subclasses:

RestrainGroupsForce

public class OpenMMCustomCentroidBondForce
extends OpenMMForce

Field Summary

Fields inherited from class ffx.potential.openmm.OpenMMForce

forcePointer

Constructor Summary

Constructors

Constructor	Description
OpenMMCustomCentroidBondForce(int nGroups, String energy)	OpenMM CustomCentroidBondForce constructor.

Method Summary

Modifier and Type	Method	Description
void	addBond(OpenMMIntArray groups, OpenMMDoubleArray parameters)	Add a bond between two groups to the force.
void	addGroup(OpenMMIntArray atoms, OpenMMDoubleArray weight)	Add a atoms of atoms to the force.
void	addPerBondParameter(String name)	Add a per bond parameters
void	destroy()	Destroy the OpenMM CustomCentroidBondForce.
void	setUsesPeriodicBoundaryConditions(int periodic)	Set whether to use periodic boundary conditions.

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

OpenMMCustomCentroidBondForce

public OpenMMCustomCentroidBondForce(int nGroups,
 String energy)

OpenMM CustomCentroidBondForce constructor.

Parameters:

nGroups - The number of particles in the bond.

energy - The energy expression.

Method Details

addPerBondParameter

public void addPerBondParameter(String name)

Add a per bond parameters

Parameters:

name - The parameter name.

addGroup

public void addGroup(OpenMMIntArray atoms,
 OpenMMDoubleArray weight)

Add a atoms of atoms to the force.

Parameters:

atoms - The group of atoms.

weight - The weight of each atom.

addBond

public void addBond(OpenMMIntArray groups,
 OpenMMDoubleArray parameters)

Add a bond between two groups to the force.

Parameters:

groups - The two groups.

parameters - The parameters of each groups.

setUsesPeriodicBoundaryConditions

public void setUsesPeriodicBoundaryConditions(int periodic)

Set whether to use periodic boundary conditions.

Parameters:

periodic - 1 if periodic boundary conditions should be used, 0 if not.

destroy

public void destroy()

Destroy the OpenMM CustomCentroidBondForce.