Package ffx.potential.nonbonded.pme

Class InitializationRegion

java.lang.Object

edu.rit.pj.ParallelConstruct

edu.rit.pj.ParallelRegion

ffx.potential.nonbonded.pme.InitializationRegion

public class InitializationRegion
extends ParallelRegion

Parallel initialization of accumulation arrays, expand atomic coordinates and rotation of multipoles into the global frame.

Since:

1.0

Author:

Michael J. Schnieders

Constructor Summary

Constructors

Constructor	Description
InitializationRegion(ParticleMeshEwald particleMeshEwald, int maxThreads, ForceField forceField)

Method Summary

Modifier and Type	Method	Description
void	executeWith(ParallelTeam parallelTeam)	Execute the InitializationRegion with the passed ParallelTeam.
void	init(boolean lambdaTerm, AlchemicalParameters alchemicalParameters, ExtendedSystem esvSystem, Atom[] atoms, double[][][] coordinates, Crystal crystal, MultipoleType.MultipoleFrameDefinition[] frame, int[][] axisAtom, double[][][] globalMultipole, double[][][] titrationMultipole, double[][][] tautomerMultipole, double[] polarizability, double[] titrationPolarizability, double[] tautomerPolarizability, double[] thole, double[] ipdamp, boolean[] use, int[][][] neighborLists, int[][][] realSpaceLists, AtomicDoubleArray3D grad, AtomicDoubleArray3D torque, AtomicDoubleArray3D lambdaGrad, AtomicDoubleArray3D lambdaTorque)
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

Constructor Details

InitializationRegion

public InitializationRegion(ParticleMeshEwald particleMeshEwald,
 int maxThreads,
 ForceField forceField)

Method Details

executeWith

public void executeWith(ParallelTeam parallelTeam)

Execute the InitializationRegion with the passed ParallelTeam.

Parameters:

parallelTeam - The ParallelTeam instance to execute with.

init

public void init(boolean lambdaTerm,
 AlchemicalParameters alchemicalParameters,
 ExtendedSystem esvSystem,
 Atom[] atoms,
 double[][][] coordinates,
 Crystal crystal,
 MultipoleType.MultipoleFrameDefinition[] frame,
 int[][] axisAtom,
 double[][][] globalMultipole,
 double[][][] titrationMultipole,
 double[][][] tautomerMultipole,
 double[] polarizability,
 double[] titrationPolarizability,
 double[] tautomerPolarizability,
 double[] thole,
 double[] ipdamp,
 boolean[] use,
 int[][][] neighborLists,
 int[][][] realSpaceLists,
 AtomicDoubleArray3D grad,
 AtomicDoubleArray3D torque,
 AtomicDoubleArray3D lambdaGrad,
 AtomicDoubleArray3D lambdaTorque)

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