1 files changed, 138 insertions, 0 deletions
diff --git a/kalzium/src/moleculeparser.h b/kalzium/src/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 "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