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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
* ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
* SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*/
package com.actelion.research.calc.histogram;
import com.actelion.research.calc.Matrix;
import com.actelion.research.util.Formatter;
import java.text.DecimalFormat;
import java.text.DecimalFormatSymbols;
import java.text.NumberFormat;
import java.util.Locale;
import java.util.Random;
/**
*
* Histogram
* @author Modest von Korff
* 29 Feb 2008 MvK: Start implementation
* 06 Jun 2016 MvK: added cumulative histogram to output.
* 03.12.2018 improvements toString()
*/
public class Histogram {
private double minimumX;
private double maximumX;
private float [] arrBins;
private int [] arrFrequencies;
private double maximumY;
private double sumY;
private double binwidth;
private double [] arrRaw;
private int digits;
/**
*
* @param arrRaw data
* @param min minimum value considered in the histogram
* @param max maximum value considered in the histogram
* @param bins
*/
public Histogram(double [] arrRaw, double min, double max, int bins) {
initialize(arrRaw,min,max,bins);
}
public Histogram(double [] arrRaw, int bins) {
double max = -Double.MAX_VALUE;
double min = Double.MAX_VALUE;
for (double v : arrRaw) {
if(v>max){
max=v;
}
if(v= minimumX && arrRaw[i]< maximumX){
int pos = (int)((arrRaw[i]-minimumX)*binwidth);
arrFrequencies[pos]++;
sumY++;
if(arrFrequencies[pos]>maximumY)
maximumY=arrFrequencies[pos];
}
}
}
public int getBinIndex(double v) {
int pos = (int)((v-minimumX)*binwidth);
return pos;
}
private void calcBins(){
double incr = (maximumX-minimumX)/arrBins.length;
arrBins[0]=(float)minimumX;
for (int i = 1; i < arrBins.length; i++) {
arrBins[i]=(float)(arrBins[i-1]+incr);
}
}
public int [] getFrequencies(){
return arrFrequencies;
}
public int getFrequency(int index){
return arrFrequencies[index];
}
public float [] getBins(){
return arrBins;
}
public float getBin(int index){
return arrBins[index];
}
public int getNumBins(){
return arrBins.length;
}
public double getMaximumY(){
return maximumY;
}
public double getSumY(){
return sumY;
}
/**
* Parts of the range outside the bins are not considered.
* @param low
* @param up
* @return
*/
public double getSumFromRange(double low, double up){
int bins = arrFrequencies.length;
double devider = bins / (maximumX-minimumX);
int posStart = (int)Math.max(0, ((low-minimumX)*devider));
int posEnd = (int)Math.min(bins-1, ((up-minimumX)*devider));
double sum=0;
for (int i = posStart; i < posEnd+1; i++) {
sum += arrFrequencies[i];
}
return sum;
}
public Matrix getHistogram(){
Matrix maBins = MatrixBasedHistogram.getHistogramBins(minimumX, maximumX, arrFrequencies.length);
Matrix maHist = MatrixBasedHistogram.getHistogram(arrRaw, maBins);
return maHist;
}
public double getMinimumX() {
return minimumX;
}
public double getMaximumX() {
return maximumX;
}
public void setDigits(int digits) {
this.digits = digits;
}
/**
* First row: bins, upper border.
* Sec row: frequencies
* Third: row cumulative fraction
*/
public String toString() {
StringBuilder sb = new StringBuilder();
double range = maximumX-minimumX;
int logRange = (int)Math.log10(range);
int bins = arrFrequencies.length;
int logBins = (int)Math.log10(bins);
if(digits<0)
digits = logBins-logRange+1;
String sFormatDigits="";
for (int i = 0; i < digits; i++) {
sFormatDigits += "0";
}
String sFormat="0";
if(sFormatDigits.length()>0)
sFormat += "." + sFormatDigits;
NumberFormat nfX = new DecimalFormat(sFormat, new DecimalFormatSymbols(Locale.US));
NumberFormat nfY = new DecimalFormat("0", new DecimalFormatSymbols(Locale.US));
NumberFormat nfFractionCumulative = new DecimalFormat("0.00", new DecimalFormatSymbols(Locale.US));
String [] arrStrX = new String [bins];
String [] arrStrY = new String [bins];
String [] arrStrValCumulative = new String [bins];
int sumFreq = 0;
for (int i = 0; i < arrStrY.length; i++) {
String sX = nfX.format(arrBins[i]);
String sY = nfY.format(arrFrequencies[i]);
sumFreq += arrFrequencies[i];
double fractionCumulative = (double)sumFreq / arrRaw.length;
String sFractionCumulative = nfFractionCumulative.format(fractionCumulative);
int maxLen = sX.length();
if(sY.length() > maxLen) {
maxLen = sY.length();
}
if(sFractionCumulative.length() > maxLen) {
maxLen = sFractionCumulative.length();
}
while(sX.length() < maxLen){
sX = " " + sX ;
}
while(sY.length() < maxLen){
sY = " " + sY ;
}
while(sFractionCumulative.length() < maxLen){
sFractionCumulative = " " + sFractionCumulative ;
}
arrStrX[i] = sX;
arrStrY[i] = sY;
arrStrValCumulative[i] = sFractionCumulative;
}
for (int i = 0; i < arrStrX.length; i++) {
sb.append(arrStrX[i]);
if(i