org.wallerlab.yoink.regionizer.partitioner

Class SingleExponentialDecayDetectorPartitioner

java.lang.Object

org.wallerlab.yoink.regionizer.partitioner.InteractionPartitioner

org.wallerlab.yoink.regionizer.partitioner.SingleExponentialDecayDetectorPartitioner

All Implemented Interfaces:

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

@Service
public class SingleExponentialDecayDetectorPartitioner
extends InteractionPartitioner

This class is to analyze SEDD for those grid points in the intersection between QM core region and non-QM core region based on Voronoi partitioning. If a grid point satisfies the SEDD criteria, the corresponding non-QM molecule will treated as QM core.

Nested Class Summary

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

Partitioner.Type

Field Summary

Fields inherited from class org.wallerlab.yoink.regionizer.partitioner.InteractionPartitioner

adaptiveRegionName, densityPropertiesCalculator, regionName, singleRegionizerService

Constructor Summary

Constructors

Constructor and Description
SingleExponentialDecayDetectorPartitioner()

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) This method is to get QM core region and QM core adaptive region .
protected Region	initialize(java.util.Map<Region.Name,Region> regions)

Methods inherited from class org.wallerlab.yoink.regionizer.partitioner.InteractionPartitioner

findAdaptiveRegion, findRegion, loopOverGridPoints, partition

Methods inherited from class java.lang.Object

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

Constructor Detail

SingleExponentialDecayDetectorPartitioner

public SingleExponentialDecayDetectorPartitioner()

Method Detail

initialize

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

Overrides:

initialize in class InteractionPartitioner

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)

This method is to get QM core region and QM core adaptive region . for a grid point, if its SEDD from molecules in cube is larger than seddThreshold, and the sedd value from its two closest atoms is larger than seddThreshold and densityRatio is the range [densityRatioMin,densityRatioMax] ,then the non-QM molecule of the grid point should be in QM core region.

Overrides:

checkCriteria in class InteractionPartitioner