Package ffx.potential.nonbonded.implicit

Class InducedGKFieldRegion

java.lang.Object

edu.rit.pj.ParallelConstruct

edu.rit.pj.ParallelRegion

ffx.potential.nonbonded.implicit.InducedGKFieldRegion

public class InducedGKFieldRegion
extends ParallelRegion

Parallel calculation of the Generalized Kirkwood induced reaction field.

Since:

1.0

Author:

Michael J. Schnieders

Field Summary

Fields

Modifier and Type	Field	Description
protected Atom[]	atoms	An ordered array of atoms in the system.

Constructor Summary

Constructors

Constructor	Description
InducedGKFieldRegion(int nt, double soluteDieletric, double solventDieletric, double gkc)	Compute the GK field due to induced dipoles.

Method Summary

Modifier and Type	Method	Description
void	init(Atom[] atoms, double[][][] inducedDipole, double[][][] inducedDipoleCR, Crystal crystal, double[][][] sXYZ, int[][][] neighborLists, boolean[] use, double cut2, double[] born, AtomicDoubleArray3D sharedGKField, AtomicDoubleArray3D sharedGKFieldCR)
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

atoms

protected Atom[] atoms

An ordered array of atoms in the system.

Constructor Details

InducedGKFieldRegion

public InducedGKFieldRegion(int nt,
 double soluteDieletric,
 double solventDieletric,
 double gkc)

Compute the GK field due to induced dipoles.

Parameters:

nt - Number of threads.

soluteDieletric - The solute dielectric.

solventDieletric - The solvent dielectric.

gkc - The generalizing function parameter.

Method Details

init

public void init(Atom[] atoms,
 double[][][] inducedDipole,
 double[][][] inducedDipoleCR,
 Crystal crystal,
 double[][][] sXYZ,
 int[][][] neighborLists,
 boolean[] use,
 double cut2,
 double[] born,
 AtomicDoubleArray3D sharedGKField,
 AtomicDoubleArray3D sharedGKFieldCR)

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