org.wallerlab.yoink.regionizer.partitioner

Class DensityOverlapRegionsIndicatorPartitioner

java.lang.Object

org.wallerlab.yoink.regionizer.partitioner.InteractionPartitioner

org.wallerlab.yoink.regionizer.partitioner.DensityOverlapRegionsIndicatorPartitioner

All Implemented Interfaces:

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

@Service
public class DensityOverlapRegionsIndicatorPartitioner
extends InteractionPartitioner

This class is to analyze Density Overlap Regions Indicator(DORI) 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 DORI criteria, the corresponding non-QM molecule will be switched into QM region. then we can get qm region and adaptive qm region.

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
DensityOverlapRegionsIndicatorPartitioner()

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) for a grid point which satisfies the criteria: density is larger than densityThreshold and dori value is the range[doriThreshold, 1] ,the non-QM molecule of the grid point will be in QM 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

DensityOverlapRegionsIndicatorPartitioner

public DensityOverlapRegionsIndicatorPartitioner()

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)

for a grid point which satisfies the criteria: density is larger than densityThreshold and dori value is the range[doriThreshold, 1] ,the non-QM molecule of the grid point will be in QM region.

Overrides:

checkCriteria in class InteractionPartitioner

Parameters:

regions - - a Map, Region.Name Region.Name as key, Region Region as value

gridPoint - -GridPoint

neighbours - - a Set of two molecules Molecule

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

Returns:

region Region