Package ffx.potential.nonbonded.implicit

Class PermanentGKFieldRegion

java.lang.Object

edu.rit.pj.ParallelConstruct

edu.rit.pj.ParallelRegion

ffx.potential.nonbonded.implicit.PermanentGKFieldRegion

public class PermanentGKFieldRegion
extends ParallelRegion

Parallel computation of the Generalized Kirkwood permanent 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
PermanentGKFieldRegion(int nt, double soluteDieletric, double solventDieletric, double gkc)	Compute the GK field due to the permanent multipoles.

Method Summary

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

PermanentGKFieldRegion

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

Compute the GK field due to the permanent multipoles.

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[][][] globalMultipole,
 Crystal crystal,
 double[][][] sXYZ,
 int[][][] neighborLists,
 boolean[] use,
 double cut2,
 double[] born,
 AtomicDoubleArray3D sharedGKField)

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