Package ffx.potential.nonbonded.pme

Class SORRegion

java.lang.Object

edu.rit.pj.ParallelConstruct

edu.rit.pj.ParallelRegion

ffx.potential.nonbonded.pme.SORRegion

public class SORRegion
extends ParallelRegion

Parallel successive over-relaxation (SOR) solver for the self-consistent field.

Since:

1.0

Author:

Michael J. Schnieders

Field Summary

Fields

Modifier and Type	Field	Description
double[][]	directDipole	Direct induced dipoles.
double[][]	directDipoleCR
double[][][]	inducedDipole	Dimensions of [nsymm][nAtoms][3]
double[][][]	inducedDipoleCR

Constructor Summary

Constructors

Constructor	Description
SORRegion(int nt, ForceField forceField)

Method Summary

Modifier and Type	Method	Description
double	getEps()
double	getPolarSOR()	Get the current SOR convergence parameter.
double	getSOR()
void	init(Atom[] atoms, double[] polarizability, double[][][] inducedDipole, double[][][] inducedDipoleCR, double[][] directDipole, double[][] directDipoleCR, double[][] cartesianDipolePhi, double[][] cartesianDipolePhiCR, AtomicDoubleArray3D field, AtomicDoubleArray3D fieldCR, boolean generalizedKirkwoodTerm, GeneralizedKirkwood generalizedKirkwood, EwaldParameters ewaldParameters)
void	run()	Execute parallel code.
void	setPolarSOR(double polarSOR)	Set the current SOR convergence parameter.
void	start()	Perform initialization actions before parallel execution begins.

Methods inherited from class edu.rit.pj.ParallelRegion

barrier, barrier, critical, critical, criticalNonexclusive, criticalNonexclusive, execute, execute, execute, execute, execute, execute, execute, execute, execute, execute, execute, execute, execute, execute, execute, execute, execute, execute, execute, execute, execute, execute, finish

Methods inherited from class edu.rit.pj.ParallelConstruct

getThreadCount, getThreadIndex, isExecutingInParallel, region, team

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Details

inducedDipole

public double[][][] inducedDipole

Dimensions of [nsymm][nAtoms][3]

inducedDipoleCR

public double[][][] inducedDipoleCR

directDipole

public double[][] directDipole

Direct induced dipoles.

directDipoleCR

public double[][] directDipoleCR

Constructor Details

SORRegion

public SORRegion(int nt,
 ForceField forceField)

Method Details

getPolarSOR

public double getPolarSOR()

Get the current SOR convergence parameter.

Returns:

The SOR convergence parameter.

setPolarSOR

public void setPolarSOR(double polarSOR)

Set the current SOR convergence parameter.

Parameters:

polarSOR - Set the SOR parameter to use.

getEps

public double getEps()

getSOR

public double getSOR()

init

public void init(Atom[] atoms,
 double[] polarizability,
 double[][][] inducedDipole,
 double[][][] inducedDipoleCR,
 double[][] directDipole,
 double[][] directDipoleCR,
 double[][] cartesianDipolePhi,
 double[][] cartesianDipolePhiCR,
 AtomicDoubleArray3D field,
 AtomicDoubleArray3D fieldCR,
 boolean generalizedKirkwoodTerm,
 GeneralizedKirkwood generalizedKirkwood,
 EwaldParameters ewaldParameters)

run

public void run()
         throws Exception

Description copied from class: ParallelRegion

Execute parallel code. All threads of the parallel team call the run() method concurrently.

The run() method must be implemented in a subclass.

Specified by:

run in class ParallelRegion

Throws:

Exception - The run() method may throw any exception.

Exception - if any.

start

public void start()

Description copied from class: ParallelRegion

Perform initialization actions before parallel execution begins. Only one thread calls the start() method.

The start() method may be overridden in a subclass. If not overridden, the start() method does nothing.

Overrides:

start in class ParallelRegion