com.actelion.research.calc.graph.MinimumSpanningTree Maven / Gradle / Ivy
Go to download
Show more of this group Show more artifacts with this name
Show all versions of openchemlib Show documentation
Show all versions of openchemlib Show documentation
Open Source Chemistry Library
package com.actelion.research.calc.graph;
import java.awt.Point;
import java.util.ArrayList;
import java.util.List;
import com.actelion.research.calc.Matrix;
/**
* MinimumSpanningTree
* Kruskal's algorithm
* Copyright: Actelion Ltd., Inc. All Rights Reserved
* This software is the proprietary information of Actelion Pharmaceuticals, Ltd.
* Use is subject to license terms.
* @author Modest von Korff
* @version 1.0
* Dec 17, 2012 MvK Start implementation
*/
public class MinimumSpanningTree {
private Matrix maAdjacency;
/**
*
* @param maAdjacency adjacency matrix, only the upper triangle is used.
* Non bonding fields have to be indicated as NaN
.
*/
public MinimumSpanningTree(Matrix maAdjacency) {
this.maAdjacency = maAdjacency;
}
/**
*
* @return symmetric adjacency matrix. If an edge is a member of the tree the upper and
* lower triangle contain the corresponding value from the input adjacency matrix.
*/
public Matrix getMST(){
Matrix maMST = new Matrix(maAdjacency.rows(), maAdjacency.cols());
int [] arrNode = new int [maAdjacency.rows()];
Point pStart = getStartEdge();
arrNode[pStart.x]=1;
arrNode[pStart.y]=1;
List liMST = new ArrayList();
liMST.add(pStart);
int edgesMinSpanningTree = maAdjacency.rows()-1;
int ccAddedEdges2MST = 0;
while(ccAddedEdges2MST < edgesMinSpanningTree){
double min = Double.MAX_VALUE;
int rowMin=-1;
int colMin=-1;
for (int i = 0; i < maAdjacency.rows(); i++) {
if(arrNode[i]==1) {
for (int j = 0; j < maAdjacency.cols(); j++) {
if(i==j){
continue;
}
if(arrNode[j]==1) {
continue;
}
if(!Double.isNaN(maAdjacency.get(i, j))){
if(maAdjacency.get(i, j) < min){
min = maAdjacency.get(i, j);
rowMin = i;
colMin = j;
}
}
}
}
}
// No neighbor node found
if(rowMin==-1){
break;
} else {
arrNode[rowMin]=1;
arrNode[colMin]=1;
liMST.add(new Point(rowMin, colMin));
ccAddedEdges2MST++;
}
}
maMST.set(Double.NaN);
for (Point p : liMST) {
maMST.set(p.x, p.y, maAdjacency.get(p.x, p.y));
maMST.set(p.y, p.x, maAdjacency.get(p.x, p.y));
}
return maMST;
}
private Point getStartEdge(){
double min = Double.MAX_VALUE;
Point pMin = new Point();
for (int i = 0; i < maAdjacency.rows(); i++) {
for (int j = i + 1; j < maAdjacency.cols(); j++) {
if (!Double.isNaN(maAdjacency.get(i, j))) {
if (maAdjacency.get(i, j) < min) {
min = maAdjacency.get(i, j);
pMin.x = i;
pMin.y = j;
}
}
}
}
return pMin;
}
}
© 2015 - 2025 Weber Informatics LLC | Privacy Policy