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Open Source Chemistry Library
/*
* Copyright (c) 1997 - 2016
* Actelion Pharmaceuticals Ltd.
* Gewerbestrasse 16
* CH-4123 Allschwil, Switzerland
*
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are met:
*
* 1. Redistributions of source code must retain the above copyright notice, this
* list of conditions and the following disclaimer.
* 2. Redistributions in binary form must reproduce the above copyright notice,
* this list of conditions and the following disclaimer in the documentation
* and/or other materials provided with the distribution.
* 3. Neither the name of the the copyright holder nor the
* names of its contributors may be used to endorse or promote products
* derived from this software without specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
* ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
* WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
* DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
* ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
* (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
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*/
package com.actelion.research.calc.graph;
import com.actelion.research.calc.Matrix;
import java.awt.*;
import java.util.ArrayList;
import java.util.List;
/**
* MinimumSpanningTree
* Kruskal's algorithm
* @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;
}
}