org.wallerlab.yoink.regionizer.partitioner

Class InteractionPartitioner

java.lang.Object

org.wallerlab.yoink.regionizer.partitioner.InteractionPartitioner

All Implemented Interfaces:

Partitioner<java.util.Map<Region.Name,Region>,java.util.List<GridPoint>>

Direct Known Subclasses:

DensityOverlapRegionsIndicatorPartitioner, SingleExponentialDecayDetectorPartitioner

public class InteractionPartitioner
extends java.lang.Object
implements Partitioner<java.util.Map<Region.Name,Region>,java.util.List<GridPoint>>

This class is to do density interaction analysis (dori/sedd ) for those grid points in the intersection between QM core region and non-QM core region based on Voronoi partition.

Nested Class Summary

Nested classes/interfaces inherited from interface org.wallerlab.yoink.api.service.regionizer.Partitioner

Partitioner.Type

Field Summary

Fields

Modifier and Type	Field and Description
protected Region.Name	adaptiveRegionName
protected Calculator<DensityPoint,java.util.Set<Atom>,Coord>	densityPropertiesCalculator
protected Region.Name	regionName
protected RegionizerMath<Region,Region.Name>	singleRegionizerService

Constructor Summary

Constructors

Constructor and Description
InteractionPartitioner()

Method Summary

Modifier and Type	Method and Description
protected Region	checkCriteria(java.util.Map<Region.Name,Region> regions, Region region, GridPoint gridPoint, java.util.Set<Molecule> neighbours, java.util.Map<JobParameter,java.lang.Object> parameters)
protected void	findAdaptiveRegion(java.util.Map<Region.Name,Region> regions)
protected void	findRegion(java.util.Map<Region.Name,Region> regions, java.util.Map<JobParameter,java.lang.Object> parameters, java.util.List<GridPoint> gridPoints)
protected Region	initialize(java.util.Map<Region.Name,Region> regions)
protected Region	loopOverGridPoints(java.util.Map<Region.Name,Region> regions, Region region, java.util.List<GridPoint> gridPoints, java.util.Map<JobParameter,java.lang.Object> parameters)
java.util.Map<Region.Name,Region>	partition(java.util.Map<Region.Name,Region> regions, java.util.Map<JobParameter,java.lang.Object> parameters, java.util.List<GridPoint> gridPoints)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

singleRegionizerService

protected RegionizerMath<Region,Region.Name> singleRegionizerService

densityPropertiesCalculator

protected Calculator<DensityPoint,java.util.Set<Atom>,Coord> densityPropertiesCalculator

regionName

protected Region.Name regionName

adaptiveRegionName

protected Region.Name adaptiveRegionName

Constructor Detail

InteractionPartitioner

public InteractionPartitioner()

Method Detail

partition

public java.util.Map<Region.Name,Region> partition(java.util.Map<Region.Name,Region> regions,
                                                   java.util.Map<JobParameter,java.lang.Object> parameters,
                                                   java.util.List<GridPoint> gridPoints)

Specified by:

partition in interface Partitioner<java.util.Map<Region.Name,Region>,java.util.List<GridPoint>>

Parameters:

regions - , a Map, Region.Name as Key, Region as Value

parameters - , a Map, JobParameter as Key, Object as Value

gridPoints - -the specified argument

Returns:

return type is K

findRegion

protected void findRegion(java.util.Map<Region.Name,Region> regions,
                          java.util.Map<JobParameter,java.lang.Object> parameters,
                          java.util.List<GridPoint> gridPoints)

findAdaptiveRegion

protected void findAdaptiveRegion(java.util.Map<Region.Name,Region> regions)

initialize

protected Region initialize(java.util.Map<Region.Name,Region> regions)

loopOverGridPoints

protected Region loopOverGridPoints(java.util.Map<Region.Name,Region> regions,
                                    Region region,
                                    java.util.List<GridPoint> gridPoints,
                                    java.util.Map<JobParameter,java.lang.Object> parameters)

checkCriteria

protected Region checkCriteria(java.util.Map<Region.Name,Region> regions,
                               Region region,
                               GridPoint gridPoint,
                               java.util.Set<Molecule> neighbours,
                               java.util.Map<JobParameter,java.lang.Object> parameters)