Package ffx.potential.nonbonded.pme

Class InducedDipoleFieldRegion

java.lang.Object

edu.rit.pj.ParallelConstruct

edu.rit.pj.ParallelRegion

ffx.potential.nonbonded.pme.InducedDipoleFieldRegion

public class InducedDipoleFieldRegion
extends ParallelRegion

Parallel calculation of the induced dipole field.

This region can be executed by a ParallelTeam with exactly 2 threads.

The Real Space and Reciprocal Space Sections will be run concurrently, each with the number of threads defined by their respective ParallelTeam instances.

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
InducedDipoleFieldRegion(ParallelTeam parallelTeam, ForceField forceField, boolean lambdaTerm)

Method Summary

Modifier and Type	Method	Description
void	executeWith(ParallelTeam sectionTeam)	Execute the InducedDipoleFieldRegion with the passed ParallelTeam.
long	getRealSpaceSCFTotal()
void	init(Atom[] atoms, Crystal crystal, boolean[] use, int[] molecule, double[] ipdamp, double[] thole, double[][][] coordinates, RealSpaceNeighborParameters realSpaceNeighborParameters, double[][][] inducedDipole, double[][][] inducedDipoleCR, boolean reciprocalSpaceTerm, ReciprocalSpace reciprocalSpace, LambdaMode lambdaMode, EwaldParameters ewaldParameters, AtomicDoubleArray3D field, AtomicDoubleArray3D fieldCR, PMETimings pmeTimings)
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

InducedDipoleFieldRegion

public InducedDipoleFieldRegion(ParallelTeam parallelTeam,
 ForceField forceField,
 boolean lambdaTerm)

Method Details

executeWith

public void executeWith(ParallelTeam sectionTeam)

Execute the InducedDipoleFieldRegion with the passed ParallelTeam.

Parameters:

sectionTeam - The ParallelTeam instance to execute with.

getRealSpaceSCFTotal

public long getRealSpaceSCFTotal()

init

public void init(Atom[] atoms,
 Crystal crystal,
 boolean[] use,
 int[] molecule,
 double[] ipdamp,
 double[] thole,
 double[][][] coordinates,
 RealSpaceNeighborParameters realSpaceNeighborParameters,
 double[][][] inducedDipole,
 double[][][] inducedDipoleCR,
 boolean reciprocalSpaceTerm,
 ReciprocalSpace reciprocalSpace,
 LambdaMode lambdaMode,
 EwaldParameters ewaldParameters,
 AtomicDoubleArray3D field,
 AtomicDoubleArray3D fieldCR,
 PMETimings pmeTimings)

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