Package ffx.potential.nonbonded.pme

Class DirectRegion

java.lang.Object

edu.rit.pj.ParallelConstruct

edu.rit.pj.ParallelRegion

ffx.potential.nonbonded.pme.DirectRegion

public class DirectRegion
extends ParallelRegion

Parallel computation of induced dipoles due to the direct field.

Since:

1.0

Author:

Michael J. Schnieders

Field Summary

Fields

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

Constructor Summary

Constructors

Constructor	Description
DirectRegion(int nt)

Method Summary

Modifier and Type	Method	Description
void	executeWith(ParallelTeam parallelTeam)	Execute the DirectRegion with the passed ParallelTeam.
void	init(Atom[] atoms, double[] polarizability, double[][][] globalMultipole, double[][] cartMultipolePhi, AtomicDoubleArray3D field, AtomicDoubleArray3D fieldCR, boolean generalizedKirkwoodTerm, GeneralizedKirkwood generalizedKirkwood, EwaldParameters ewaldParameters, double dielectric, double[][][] inducedDipole, double[][][] inducedDipoleCR, double[][] directDipole, double[][] directDipoleCR, double[][] directField, double[][] directFieldCR)
void	run()	Execute parallel code.

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, start

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

directField

public double[][] directField

directFieldCR

public double[][] directFieldCR

Constructor Details

DirectRegion

public DirectRegion(int nt)

Method Details

executeWith

public void executeWith(ParallelTeam parallelTeam)

Execute the DirectRegion with the passed ParallelTeam.

Parameters:

parallelTeam - The ParallelTeam instance to execute with.

init

public void init(Atom[] atoms,
 double[] polarizability,
 double[][][] globalMultipole,
 double[][] cartMultipolePhi,
 AtomicDoubleArray3D field,
 AtomicDoubleArray3D fieldCR,
 boolean generalizedKirkwoodTerm,
 GeneralizedKirkwood generalizedKirkwood,
 EwaldParameters ewaldParameters,
 double dielectric,
 double[][][] inducedDipole,
 double[][][] inducedDipoleCR,
 double[][] directDipole,
 double[][] directDipoleCR,
 double[][] directField,
 double[][] directFieldCR)

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.