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