@Service public class DistanceRegionizer extends ParameterRegionizer
simpleRegionFactory
Constructor and Description |
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DistanceRegionizer() |
Modifier and Type | Method and Description |
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java.util.Map<Region.Name,java.util.List<Molecule>> |
calculateStreamParallelstream(java.util.Set<Molecule> molecules,
double qmThreshold,
double bufferThreshold,
Coord core) |
void |
checkCriteriaFunc(Region qmAdaptiveRegion,
Region bufferRegion,
Coord core,
java.util.Set<Molecule> molecules,
double qmThreshold,
double bufferThreshold) |
protected void |
checkEveryNonQMCoreMolecule(Region qmAdaptiveRegion,
java.util.Map<JobParameter,java.lang.Object> parameters,
Region bufferRegion,
Coord centerCoord,
java.util.Set<Molecule> nonQMCoreMolecules)
In this method, if the distance between one atom in a non-QM core
molecule and the center of mass of QM core is smaller than the
distanceThreshold, then this molecule is treated by QM method.
|
java.util.Map<Region.Name,Region> |
regionize(java.util.Map<Region.Name,Region> regions,
java.util.Map<JobParameter,java.lang.Object> parameters) |
calculateQMAdaptiveAndBufferRegionRegion, calculateQMRegion, loopOverMoleculesInNonQmRegion
public java.util.Map<Region.Name,Region> regionize(java.util.Map<Region.Name,Region> regions, java.util.Map<JobParameter,java.lang.Object> parameters)
regionize
in interface Regionizer<java.util.Map<Region.Name,Region>,java.util.Map<JobParameter,java.lang.Object>>
regionize
in class ParameterRegionizer
regions
- , a Map,
Region.Name
as Key,
Region
as
Valueparameters
- -specified argumentprotected void checkEveryNonQMCoreMolecule(Region qmAdaptiveRegion, java.util.Map<JobParameter,java.lang.Object> parameters, Region bufferRegion, Coord centerCoord, java.util.Set<Molecule> nonQMCoreMolecules)
checkEveryNonQMCoreMolecule
in class ParameterRegionizer
public void checkCriteriaFunc(Region qmAdaptiveRegion, Region bufferRegion, Coord core, java.util.Set<Molecule> molecules, double qmThreshold, double bufferThreshold)
public java.util.Map<Region.Name,java.util.List<Molecule>> calculateStreamParallelstream(java.util.Set<Molecule> molecules, double qmThreshold, double bufferThreshold, Coord core)