moleculeparser.h

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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 "libkdeedu_science_export.h"

#include "element.h"
#include "parser.h"

#include <QtCore/QMap>
#include <QtCore/QList>


class SCIENCE_EXPORT 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 SCIENCE_EXPORT ElementCountMap 
{
    public:
        ElementCountMap();

        ~ElementCountMap();

        void  clear(){ 
        m_map.clear(); 
    }

        ElementCount  *search(Element *_element);

        void           add(ElementCountMap &_map);

        QList<Element*> elements();

        void           add(Element *_element, int _count);

        void           multiply(int _factor);

        QList<ElementCount*>  map(){
        return m_map;
    }

    private:
        QList<ElementCount*>  m_map;
};



class SCIENCE_EXPORT MoleculeParser : public Parser {

public:
    MoleculeParser( const QList<Element*>& list );
    
    MoleculeParser( const QString& _str);
    
    virtual ~MoleculeParser();

    bool  weight(const QString&         _moleculeString,
                 double          *_resultMass,
                 ElementCountMap *_resultMap);
                 
    QSet<QString> aliasList();
 private:
    // Helper functions
    bool      parseSubmolecule(double          *_resultMass,
                               ElementCountMap *_resultMap);
    bool      parseTerm(double          *_resultMass, 
                        ElementCountMap *_resultMap);
    // This function expands the molecule string
    // eg expandFormula(EtOH)   returns (C2H5)OH
    QString   expandFormula(const QString& _shortMolecularMass);
    // This function expands a term
    // eg expandTerm(Et) returns (C2H5)
    QString   expandTerm(const QString& _group);
    
    QList<Element*> m_elementList;

    static const int  ELEMENT_TOKEN = 300;

    Element  *lookupElement( const QString& _name );

    QMap<Element*, int> m_elementMap;
    
    // Contains the list of aliases eg, { "Et - C2H5", "Me - CH3"}
    QSet<QString> *m_aliasList;     
    //if this booloean is "true" the parser found an error
    bool             m_error;

protected:

    virtual int  getNextToken();

private:
    Element  *m_elementVal; // Valid if m_nextToken == ELEMENT_TOKEN
};

#endif