com.actelion.research.chem.prediction.IncrementTableWithIndex 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
/*
* Copyright 2017 Idorsia Pharmaceuticals Ltd., Hegenheimermattweg 91, CH-4123 Allschwil, Switzerland
*
* This file is part of DataWarrior.
*
* DataWarrior is free software: you can redistribute it and/or modify it under the terms of the
* GNU General Public License as published by the Free Software Foundation, either version 3 of
* the License, or (at your option) any later version.
*
* DataWarrior is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
* without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
* See the GNU General Public License for more details.
* You should have received a copy of the GNU General Public License along with DataWarrior.
* If not, see http://www.gnu.org/licenses/.
*
* @author Thomas Sander
*/
package com.actelion.research.chem.prediction;
import com.actelion.research.chem.SSSearcherWithIndex;
import com.actelion.research.chem.descriptor.DescriptorHandlerLongFFP512;
import java.io.BufferedReader;
import java.io.InputStreamReader;
import java.util.ArrayList;
public class IncrementTableWithIndex {
private static final String cHeader = "";
ArrayList mRecords;
protected IncrementTableWithIndex() {
mRecords = new ArrayList();
}
protected IncrementTableWithIndex(String filename) throws Exception {
BufferedReader theReader = new BufferedReader(new InputStreamReader(this.getClass().getResourceAsStream(filename)));
String header = theReader.readLine();
if (!header.equals(cHeader))
throw new Exception("index version mismatch");
DescriptorHandlerLongFFP512 descriptorHandler = new DescriptorHandlerLongFFP512();
mRecords = new ArrayList();
while (true) {
String theLine = theReader.readLine();
if (theLine == null)
break;
int firstTab = theLine.indexOf('\t');
if (firstTab == -1)
throw new Exception("line without TAB");
int secondTab = theLine.indexOf('\t', firstTab+1);
if (secondTab == -1)
throw new Exception("line without second TAB");
long[] index = (long[])descriptorHandler.decode(theLine.substring(0, firstTab));
String idcode = theLine.substring(firstTab+1, secondTab);
double increment = Double.valueOf(theLine.substring(secondTab+1)).doubleValue();
mRecords.add(new IncrementTableRecordWithIndex(idcode, index, increment));
}
theReader.close();
}
protected void addElement(String idcode, long[] index, double increment) {
mRecords.add(new IncrementTableRecordWithIndex(idcode, index, increment));
}
protected int getSize() {
return mRecords.size();
}
protected String getFragment(int i) {
return mRecords.get(i).mIDCode;
}
protected long[] getIndex(int i) {
return mRecords.get(i).mIndex;
}
protected double getIncrement(int i) {
return mRecords.get(i).mIncrement;
}
}
class IncrementTableRecordWithIndex {
String mIDCode;
long[] mIndex;
double mIncrement;
protected IncrementTableRecordWithIndex(String idcode, long[] index, double increment) {
mIDCode = idcode;
mIndex = index;
mIncrement = increment;
}
}
© 2015 - 2025 Weber Informatics LLC | Privacy Policy