Package ffx.potential.nonbonded.pme

Class InducedDipoleFieldReduceRegion

java.lang.Object

edu.rit.pj.ParallelConstruct

edu.rit.pj.ParallelRegion

ffx.potential.nonbonded.pme.InducedDipoleFieldReduceRegion

public class InducedDipoleFieldReduceRegion
extends ParallelRegion

Parallel summation and reduction of components of the induced dipole field at each atom.

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
InducedDipoleFieldReduceRegion(int nt)

Method Summary

Modifier and Type	Method	Description
void	executeWith(ParallelTeam parallelTeam)	Execute the InducedDipoleFieldReduceRegion with the passed ParallelTeam.
void	init(Atom[] atoms, double[][][] inducedDipole, double[][][] inducedDipoleCR, boolean generalizedKirkwoodTerm, GeneralizedKirkwood generalizedKirkwood, EwaldParameters ewaldParameters, double soluteDielectric, double[][] cartesianDipolePhi, double[][] cartesianDipolePhiCR, AtomicDoubleArray3D field, AtomicDoubleArray3D fieldCR)
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

InducedDipoleFieldReduceRegion

public InducedDipoleFieldReduceRegion(int nt)

Method Details

executeWith

public void executeWith(ParallelTeam parallelTeam)

Execute the InducedDipoleFieldReduceRegion with the passed ParallelTeam.

Parameters:

parallelTeam - The ParallelTeam instance to execute with.

init

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

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.