Package ffx.potential.nonbonded.pme

Class PolarizationEnergyRegion

java.lang.Object

edu.rit.pj.ParallelConstruct

edu.rit.pj.ParallelRegion

ffx.potential.nonbonded.pme.PolarizationEnergyRegion

public class PolarizationEnergyRegion
extends ParallelRegion

Parallel computation of the polarization energy as sum over atomic contributions (-1/2 u.E).

Since:

1.0

Author:

Michael J. Schnieders

Constructor Summary

Constructors

Constructor	Description
PolarizationEnergyRegion(int nt, double electric)

Method Summary

Modifier and Type	Method	Description
void	finish()	Perform finalization actions after parallel execution ends.
double	getPolarizationEnergy()	Return the final polarization energy.
void	init(Atom[] atoms, double[] polarizability, double[][][] inducedDipole, double[][] directDipoleCR, double polarizationScale)
void	run()	Execute parallel code.
void	setPolarizationEnergy(double energy)	Set the current polarization energy.
void	start()	Perform initialization actions before parallel execution begins.

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

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

PolarizationEnergyRegion

public PolarizationEnergyRegion(int nt,
 double electric)

Method Details

finish

public void finish()

Description copied from class: ParallelRegion

Perform finalization actions after parallel execution ends. Only one thread calls the finish() method.

The finish() method may be overridden in a subclass. If not overridden, the finish() method does nothing.

Overrides:

finish in class ParallelRegion

getPolarizationEnergy

public double getPolarizationEnergy()

Return the final polarization energy.

Returns:

The polarization energy.

setPolarizationEnergy

public void setPolarizationEnergy(double energy)

Set the current polarization energy.

Parameters:

energy - Value to set the polarization energy to.

init

public void init(Atom[] atoms,
 double[] polarizability,
 double[][][] inducedDipole,
 double[][] directDipoleCR,
 double polarizationScale)

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.

start

public void start()

Description copied from class: ParallelRegion

Perform initialization actions before parallel execution begins. Only one thread calls the start() method.

The start() method may be overridden in a subclass. If not overridden, the start() method does nothing.

Overrides:

start in class ParallelRegion