com.actelion.research.chem.descriptor.flexophore.MDHFeature 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.chem.descriptor.flexophore;
import com.actelion.research.calc.ArrayUtilsCalc;
import java.text.DecimalFormat;
import java.text.NumberFormat;
import java.util.ArrayList;
import java.util.Collections;
import java.util.HashSet;
import java.util.List;
/**
*
* MDHFeature
* @author Modest von Korff
* @version 1.0
* 22 Sep 2008 MvK: Start implementation
*/
public class MDHFeature implements Comparable {
private static final NumberFormat NF = new DecimalFormat("0.0000");
private int index;
private int counter1;
private int counter2;
public MolDistHistViz mdhvFeature;
private HashSet hsMatchingIndex1;
private HashSet hsMatchingIndex2;
public MDHFeature(MolDistHistViz mdhvFeature, int index) {
init();
this.mdhvFeature = mdhvFeature;
this.index = index;
}
public MDHFeature(MolDistHistViz mdhvFeature) {
init();
this.mdhvFeature = mdhvFeature;
}
private void init() {
hsMatchingIndex1 = new HashSet();
hsMatchingIndex2 = new HashSet();
}
public int compareTo(MDHFeature m) {
if (counter1 > m.counter1)
return 1;
if (counter1 < m.counter1)
return -1;
else
return 0;
}
public int getIndex() {
return index;
}
public int getCounter1() {
return counter1;
}
public int getCounter2() {
return counter2;
}
public MolDistHistViz getMdhvFeature() {
return mdhvFeature;
}
public void increaseClass1(int index) {
counter1++;
if(!hsMatchingIndex1.add(index))
throw new RuntimeException("Index " + index + " is already in active list.");
}
public void increaseClass2(int index) {
counter2++;
if(!hsMatchingIndex2.add(index))
throw new RuntimeException("Index " + index + " is already in inactive list.");
}
public double getRatioClass1Class2(){
if(counter2==0){
return Double.POSITIVE_INFINITY;
}
return ((double) counter1) / ((double) counter2);
}
@Override
public String toString() {
StringBuilder sb = new StringBuilder();
sb.append(index);
double ratioRisk = -1;
if(counter1==0 && counter2==0) {
ratioRisk = -1;
} else if(counter2==0) {
ratioRisk = counter1;
} else {
ratioRisk = getRatioClass1Class2();
}
sb.append(" risk\t" + counter1 + ", no risk\t" + counter2 + ", ratio\t" + NF.format(ratioRisk));
// sb.append(mdhvFeature.toString());
return sb.toString();
}
public String toStringListClass1() {
List li = new ArrayList(hsMatchingIndex1);
Collections.sort(li);
return ArrayUtilsCalc.toString(li);
}
public String toStringListClass2() {
List li = new ArrayList(hsMatchingIndex2);
Collections.sort(li);
return ArrayUtilsCalc.toString(li);
}
}