Package ffx.potential.nonbonded

Class SpatialDensityLoop

java.lang.Object

edu.rit.pj.ParallelConstruct

edu.rit.pj.ParallelForLoop

edu.rit.pj.IntegerForLoop

ffx.potential.nonbonded.SpatialDensityLoop

public abstract class SpatialDensityLoop
extends IntegerForLoop

Loop over a list of atoms and assign their density to a grid.

Since:

1.0

Author:

Michael J. Schnieders

Constructor Summary

Constructors

Constructor	Description
SpatialDensityLoop(SpatialDensityRegion region, int nSymm, int[] atomsPerChunk)	Constructor for SpatialDensityLoop.

Method Summary

Modifier and Type	Method	Description
abstract void	gridDensity(int iSymm, int iAtom)	gridDensity
void	run(int lb, int ub)	Execute one chunk of iterations of this parallel for loop.
IntegerSchedule	schedule()	Determine this parallel for loop's schedule.
void	setNsymm(int nSymm)	setNsymm
SpatialDensityLoop	setOctant(int octant)	Setter for the field octant.
void	setRegion(SpatialDensityRegion spatialDensityRegion)	setRegion.

Methods inherited from class edu.rit.pj.IntegerForLoop

finish, ordered, start, stopLoop

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

SpatialDensityLoop

public SpatialDensityLoop(SpatialDensityRegion region,
 int nSymm,
 int[] atomsPerChunk)

Constructor for SpatialDensityLoop.

Parameters:

region - a SpatialDensityRegion object.

nSymm - a int.

atomsPerChunk - an array of int.

Method Details

gridDensity

public abstract void gridDensity(int iSymm,
 int iAtom)

gridDensity

Parameters:

iSymm - a int.

iAtom - a int.

run

public void run(int lb,
 int ub)

Execute one chunk of iterations of this parallel for loop. The run() method must perform the loop body for indexes first through last inclusive, increasing the loop index by +1 after each iteration.

The run() method must be overridden in a subclass.

Specified by:

run in class IntegerForLoop

Parameters:

lb - First loop index.

ub - Last loop index.

schedule

public IntegerSchedule schedule()

Determine this parallel for loop's schedule. The schedule determines how the loop iterations are apportioned among the parallel team threads. For further information, see class IntegerSchedule.

The schedule() method may be overridden in a subclass to return the desired schedule. If not overridden, the default is a runtime schedule (see IntegerSchedule.runtime()).

Overrides:

schedule in class IntegerForLoop

Returns:

Schedule for this parallel for loop.

setNsymm

public void setNsymm(int nSymm)

setNsymm

Parameters:

nSymm - a int.

setOctant

public SpatialDensityLoop setOctant(int octant)

Setter for the field octant.

Parameters:

octant - a int.

Returns:

a SpatialDensityLoop object.

setRegion

public void setRegion(SpatialDensityRegion spatialDensityRegion)

setRegion.

Parameters:

spatialDensityRegion - a SpatialDensityRegion object.