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moleculeparser.h

/***************************************************************************
    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 ElementCount
 * @author Inge Wallin
 */
class SCIENCE_EXPORT ElementCount 
{
	public:
		/**
		 * Constructor
		 */
		ElementCount(Element *_element, int _count)
		{
			m_element = _element;
			m_count   = _count;
		}
		
		/**
		 * Constructor
		 */
		ElementCount(Element *_element)
		{
			m_element = _element;
			m_count   = 0;
		}
		/**
		 * Destructor
		 */
		~ElementCount();

		/**
		 * @return the Element
		 */
		Element *element() const    { return m_element;   }

		/**
		 * @return the number of occurrences of the Element
		 */
		int   count()  const        { return m_count;     }
		
		/**
		 * Add @p _count occurrences of the Element
		 * @param _count The number of times the Element occurs
		 */
		void  add(int _count)       { m_count += _count;  }
		void  multiply(int _factor) { m_count *= _factor; }

		/**
		 * The Element of the object
		 */
		Element  *m_element;

		/**
		 * The number of occurrences
		 */
		int       m_count;
};


/**
 * This class is used to count the elements in the molecule
 * which is being calculated
 * 
 * @class ElementCountMap
 * @author Inge Wallin
 */
class SCIENCE_EXPORT ElementCountMap 
{
	public:
		/**
		 * Constructor
		 */
		ElementCountMap();

		/**
		 * Destructor
		 */
		~ElementCountMap();

		/**
		 * Clear the map of ElementCount pointers
		 */
		void  clear(){ 
        m_map.clear(); 
    }

		/**
		 * @param _element the searched Element
		 * @return the Element which is searched
		 */
		ElementCount  *search(Element *_element);

		/**
		 * @param _map
		 */
		void           add(ElementCountMap &_map);

		/**
		 * Returns the elements in the molecule. For example, if the molecule 
		 * is CO2, a list with C and O will be returned.
		 * @return the elements in the molecule
		 */
		QList<Element*> elements();

		/**
		 * @param _element
		 * @param _count
		 */
		void           add(Element *_element, int _count);

		/**
		 * @param _factor
		 */
		void           multiply(int _factor);

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

	private:
		QList<ElementCount*>  m_map;
};



/**
 * @class MoleculeParser
 *
 * 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 SCIENCE_EXPORT MoleculeParser : public Parser {

public:
	/**
	 * @param list This list of chemical elements will be used internally
	 * for searching and matching with searched strings
	 * Constructor
	 */
    MoleculeParser( const QList<Element*>& list );
	
	/**
	 * Constructor
	 * 
	 * @param _str @ref Parser::start the parsing with @p _str
	 */
    MoleculeParser( const QString& _str);
	
	/**
	 * Destructor
	 */
    virtual ~MoleculeParser();

    /**
     * Try to parse the molecule @p molecule and get the weight of it.
     * The calculated weight is stored in @p _result.
	 *
	 * @param _moleculeString
	 * @param _resultMass
	 * @param _resultMap
     *
     * @return whether the parsing was successful or not
     */
    bool  weight(const QString&         _moleculeString,
				 double          *_resultMass,
				 ElementCountMap *_resultMap);
 private:
    // Helper functions
    bool      parseSubmolecule(double          *_resultMass,
							   ElementCountMap *_resultMap);
    bool      parseTerm(double          *_resultMass, 
						ElementCountMap *_resultMap);

	QList<Element*> m_elementList;

    static const int  ELEMENT_TOKEN = 300;

    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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