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Open Source Chemistry Library
/*
* Copyright (c) 1997 - 2022
* Idorsia Pharmaceuticals Ltd.
* Hegenheimermattweg 91
* 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 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.
*
* @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.nio.charset.StandardCharsets;
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), StandardCharsets.UTF_8));
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;
}
}