Package ffx.potential.nonbonded.pme

Class OPTRegion

java.lang.Object

edu.rit.pj.ParallelConstruct

edu.rit.pj.ParallelRegion

ffx.potential.nonbonded.pme.OPTRegion

public class OPTRegion
extends ParallelRegion

Parallel computation of the OPT induced dipoles.

Since:

1.0

Author:

Michael J. Schnieders

Field Summary

Fields

Modifier and Type	Field	Description
double[][][]	inducedDipole	Dimensions of [nsymm][nAtoms][3]
double[][][]	inducedDipoleCR
final double[]	optCoefficients
double[][][]	optDipole
double[][][]	optDipoleCR
final int	optOrder	Induced dipoles for extrapolated perturbation theory.

Constructor Summary

Constructors

Constructor	Description
OPTRegion(int nt)

Method Summary

Modifier and Type	Method	Description
void	init(int currentOptOrder, Atom[] atoms, double[] polarizability, double[][][] inducedDipole, double[][][] inducedDipoleCR, double[][] cartesianDipolePhi, double[][] cartesianDipolePhiCR, AtomicDoubleArray3D field, AtomicDoubleArray3D fieldCR, boolean generalizedKirkwoodTerm, GeneralizedKirkwood generalizedKirkwood, EwaldParameters ewaldParameters, double dielectric)
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

optCoefficients

public final double[] optCoefficients

optOrder

public final int optOrder

Induced dipoles for extrapolated perturbation theory.

See Also:

• Constant Field Values

inducedDipole

public double[][][] inducedDipole

Dimensions of [nsymm][nAtoms][3]

inducedDipoleCR

public double[][][] inducedDipoleCR

optDipole

public double[][][] optDipole

optDipoleCR

public double[][][] optDipoleCR

Constructor Details

OPTRegion

public OPTRegion(int nt)

Method Details

init

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

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.