org.wallerlab.yoink.cube.service

Class VoronoiCalculator

java.lang.Object

org.wallerlab.yoink.cube.service.VoronoiCalculator

All Implemented Interfaces:

Calculator<java.util.Map<java.lang.String,java.lang.Object>,Coord,java.util.Set<Molecule>>

@Service
public class VoronoiCalculator
extends java.lang.Object
implements Calculator<java.util.Map<java.lang.String,java.lang.Object>,Coord,java.util.Set<Molecule>>

This class assigns a grid point to two molecules and two atoms it is closest to based on Voronoi partitioning and returns two molecules and two atoms in a map.

Constructor Summary

Constructors

Constructor and Description
VoronoiCalculator()

Method Summary

Modifier and Type	Method and Description
java.util.Map<java.lang.String,java.lang.Object>	calculate(Coord tempCoord, java.util.Set<Molecule> molecules) find two closest atoms and molecules for a grid point

Methods inherited from class java.lang.Object

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

Constructor Detail

VoronoiCalculator

public VoronoiCalculator()

Method Detail

calculate

public java.util.Map<java.lang.String,java.lang.Object> calculate(Coord tempCoord,
                                                                  java.util.Set<Molecule> molecules)

find two closest atoms and molecules for a grid point

Specified by:

calculate in interface Calculator<java.util.Map<java.lang.String,java.lang.Object>,Coord,java.util.Set<Molecule>>

Parameters:

tempCoord - -the coordinate of the grid point, Coord

molecules - - a Set of molecules, Molecule

Returns:

properties, a Map, String as key, Object as value