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/***************************************************************************
copyright : (C) 2005 by Inge Wallin
email : inge@lysator.liu.se
***************************************************************************/
/***************************************************************************
* *
* This program 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 2 of the License, or *
* (at your option) any later version. *
* *
***************************************************************************/
#ifndef MOLECULEPARSER_H
#define MOLECULEPARSER_H
#include "element.h"
#include "parser.h"
#include <qmap.h>
#include <qvaluelist.h>
/**
* @class Element
*/
class ElementCount {
public:
ElementCount(Element *_element, int _count)
{
m_element = _element;
m_count = _count;
}
ElementCount(Element *_element)
{
m_element = _element;
m_count = 0;
}
~ElementCount();
Element *element() const { return m_element; }
int count() const { return m_count; }
void add(int _count) { m_count += _count; }
void multiply(int _factor) { m_count *= _factor; }
Element *m_element;
int m_count;
};
/**
* @class ElementCountMap
*/
class ElementCountMap {
public:
ElementCountMap();
~ElementCountMap();
void clear() { m_map.clear(); }
ElementCount *search(Element *_element);
void add(ElementCountMap &_map);
void add(Element *_element, int _count);
void multiply(int _factor);
typedef QValueList<ElementCount*>::Iterator Iterator;
Iterator begin() { return m_map.begin(); }
Iterator end() { return m_map.end(); }
private:
QValueList<ElementCount*> m_map;
};
/**
* Parse molecule formulas.
*
* Usage:
* @code
* MoleculeParser parser;
* QString chemical_formula = "C2H5OH";
* double weight;
*
* if (parser.weight(chemical_formula, &weight))
* cout << "Weight of " << chemical_formula << " = " << weight << ".\n";
* else
* cout << "Parse error\n";
* @endcode
*
* @author Inge Wallin
*/
class MoleculeParser : public Parser {
public:
static const int ELEMENT_TOKEN = 300;
MoleculeParser();
MoleculeParser( const QString& _str);
~MoleculeParser();
/**
* Try to parse the molecule @p molecule and get the weight of it.
* The calculated weight is stored in @p _result.
*
* @return whether the parsing was successful or not
*/
bool weight(QString _moleculeString,
double *_resultMass,
ElementCountMap *_resultMap);
private:
// Helper functions
bool parseSubmolecule(double *_resultMass,
ElementCountMap *_resultMap);
bool parseTerm(double *_resultMass,
ElementCountMap *_resultMap);
Element *lookupElement( const QString& _name );
QMap<Element*, int> m_elementMap;
//if this booloean is "true" the parser found an error
bool m_error;
protected:
/**
* Extends the standard tokenizer in Parser::getNextToken().
*/
virtual int getNextToken();
private:
Element *m_elementVal; // Valid if m_nextToken == ELEMENT_TOKEN
};
#endif
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