Package ffx.potential.nonbonded.pme

Class ExpandInducedDipolesRegion

java.lang.Object

edu.rit.pj.ParallelConstruct

edu.rit.pj.ParallelRegion

ffx.potential.nonbonded.pme.ExpandInducedDipolesRegion

public class ExpandInducedDipolesRegion
extends ParallelRegion

Parallel expansion of the asymmetric unit induced dipoles to symmetry mates by applying symmetry operator rotation matrices.

Since:

1.0

Author:

Michael J. Schnieders

Field Summary

Fields

Modifier and Type	Field	Description
double[][][]	inducedDipole	Dimensions of [nsymm][nAtoms][3]
double[][][]	inducedDipoleCR

Constructor Summary

Constructors

Constructor	Description
ExpandInducedDipolesRegion(int maxThreads)

Method Summary

Modifier and Type	Method	Description
void	executeWith(ParallelTeam parallelTeam)	Execute the ExpandInducedDipolesRegion with the passed ParallelTeam.
void	init(Atom[] atoms, Crystal crystal, double[][][] inducedDipole, double[][][] inducedDipoleCR)
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

Constructor Details

ExpandInducedDipolesRegion

public ExpandInducedDipolesRegion(int maxThreads)

Method Details

executeWith

public void executeWith(ParallelTeam parallelTeam)

Execute the ExpandInducedDipolesRegion with the passed ParallelTeam.

Parameters:

parallelTeam - The ParallelTeam instance to execute with.

init

public void init(Atom[] atoms,
 Crystal crystal,
 double[][][] inducedDipole,
 double[][][] inducedDipoleCR)

run

public void run()

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