Package ffx.potential.nonbonded

Class ReciprocalSpace.BSplineRegion

java.lang.Object

edu.rit.pj.ParallelConstruct

edu.rit.pj.ParallelRegion

ffx.potential.nonbonded.ReciprocalSpace.BSplineRegion

Enclosing class:

ReciprocalSpace

public class ReciprocalSpace.BSplineRegion
extends ParallelRegion

The class computes b-Splines that are used to spline multipoles and induced dipoles onto the PME grid. Following convolution, the b-Splines are then used to obtain the reciprocal space potential and fields from the PME grid. This class automatically updates itself to be consistent with the current Crystal boundary conditions.

An external ParallelRegion can be used as follows: start() { bSplineRegion.start(); } run() { execute(0, nAtoms - 1, bSplineRegion.bSplineLoop[threadID]); }

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
class	ReciprocalSpace.BSplineRegion.BSplineLoop

Method Summary

Modifier and Type	Method	Description
void	run()	Execute parallel code.
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, finish

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

Method Details

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

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