kmolelements.h

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/*
 * kmolelements.h 
 *
 * Copyright (C) 2000 Tomislav Gountchev <tomi@idiom.com>
 */

// classes that store and manipulate chemical formulas represented as
// lists of elements

#ifndef KMOLELEMENTS_H
#define KMOLELEMENTS_H


#ifdef HAVE_CONFIG_H
#include <config.h>
#endif


#include <qlist.h>
#include <qdict.h>
#include <qstring.h>
#include <qtextstream.h>

class ElementCoef;
class ElementList;

class SubUnit {
 public:

  SubUnit();
  
  virtual ~SubUnit();

  static SubUnit* makeSubUnit(QString line);
  
  virtual double getWeight(QDict<SubUnit>* elstable) const;

  virtual void addTo(ElementList& els, double coef) = 0;
  
  virtual QString getName() const;
  
  virtual void writeOut(QString& line) = 0;
};
               

class ElementList : public SubUnit {
 public:
  ElementList ();
  ElementList (QString name);
  virtual ~ElementList();
  double getWeight(QDict<SubUnit>* elstable) const;
  
  QString getEA(QDict<SubUnit>* elstable, double mw = 0) const;

  QString getEmpFormula() const;
  
  void multiplyBy(double coef);

  void addTo(ElementList& els, double coef);

  void addElement(const QString& name, double coef);

  bool contains(const QString& name);


  bool isEmpty();

  QString getName() const;

  void writeOut(QString& line);

 private:
  QString name;
  QList<ElementCoef>* elements;
};

class Element : public SubUnit {
 public:
  Element(const QString& name, double weight);
  virtual ~Element();
  double getWeight(QDict<SubUnit>* elstable) const;

  void addTo(ElementList& els, double coef);

  QString getName() const;

  void writeOut(QString& line);

 private:
  double weight;
  QString name;
};


class ElementCoef {
  friend class ElementList;
 public:
  ElementCoef(const QString& name, double coef = 1.0);
 private:
  QString name;
  double coef;
};


#endif

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