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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.
*
* @author Modest v. Korff
*/
package com.actelion.research.chem.io.pdb.parser;
import java.text.ParseException;
import java.util.HashMap;
import java.util.List;
/**
* FormulaParser
* Created by korffmo1 on 11.04.18.
*/
public class FormulaParser {
private int indexLine;
private HashMap hmId_Formula;
void parse(List liRaw, int indexLine) throws ParseException {
hmId_Formula = new HashMap<>();
String tag = PDBFileParser.TAG_FORMUL;
String l0 = liRaw.get(indexLine);
if(!l0.startsWith(tag)) {
throw new RuntimeException("Error in parsing " + tag);
}
StringBuilder sb = new StringBuilder();
int start = indexLine;
String nameId = l0.substring(12, 15);
for (int i = start; i < liRaw.size(); i++) {
String l = liRaw.get(i);
if(!l.startsWith(tag)) {
break;
}
String nameIdLine = l.substring(12, 15);
if(!nameId.equals(nameIdLine)) {
String name = sb.toString();
hmId_Formula.put(nameId, name);
nameId = nameIdLine;
sb = new StringBuilder();
}
if(sb.length()>0){
sb.append(" ");
}
String nameLine = l.substring(19).trim();
sb.append(nameLine);
indexLine++;
}
if(sb.length()>0){
String name = sb.toString();
hmId_Formula.put(nameId, name);
}
this.indexLine = indexLine;
}
public int getIndexLine() {
return indexLine;
}
public HashMap getHMId_Formula() {
return hmId_Formula;
}
}