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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;
/**
* A generic chemical entity. Can be an element or a group.
*/
class SubUnit {
public:
SubUnit();
virtual ~SubUnit();
/**
* Construct a subunit and return a pointer to it. The syntax of LINE is
* the one used in the element definition file.
*/
static SubUnit* makeSubUnit(QString line);
/**
* Get the molecular weight of THIS, based on the data from ELSTABLE.
*/
virtual double getWeight(QDict<SubUnit>* elstable) const;
/**
* Add THIS to ELS.
*/
virtual void addTo(ElementList& els, double coef) = 0;
virtual QString getName() const;
/**
* Write THIS to LINE, in the format used in the definition file.
*/
virtual void writeOut(QString& line) = 0;
};
/**
* A group of elements.
*/
class ElementList : public SubUnit {
public:
ElementList ();
ElementList (QString name);
virtual ~ElementList();
double getWeight(QDict<SubUnit>* elstable) const;
/**
* Return a string representing the elemental composition of THIS, as
* a tab-separated element - percentage pairs, separated by newlines.
*/
QString getEA(QDict<SubUnit>* elstable, double mw = 0) const;
/**
* Return a string representing THIS as an empirical chemical formula.
*/
QString getEmpFormula() const;
/**
* Multiply THIS (i.e. the coefficient of each element) by coef.
*/
void multiplyBy(double coef);
/**
* Add THIS to ELS. THIS is not modified; ELS is.
*/
void addTo(ElementList& els, double coef);
/**
* Add an element to THIS, with a coefficient COEF.
*/
void addElement(const QString& name, double coef);
/**
* True iff THIS contains element named NAME.
*/
bool contains(const QString& name);
bool isEmpty();
/**
* The name of THIS, as a chemical group.
*/
QString getName() const;
/**
* Write THIS to LINE, in a format suitable for the element definition file.
*/
void writeOut(QString& line);
private:
QString name;
QList<ElementCoef>* elements;
};
/**
* A chemical element.
*/
class Element : public SubUnit {
public:
Element(const QString& name, double weight);
virtual ~Element();
double getWeight(QDict<SubUnit>* elstable) const;
/**
* Add THIS to ELS, with a coefficient COEF.
*/
void addTo(ElementList& els, double coef);
QString getName() const;
void writeOut(QString& line);
private:
double weight;
QString name;
};
/**
* An element - coefficient pair. Used to represent elements within an
* element list.
*/
class ElementCoef {
friend class ElementList;
public:
ElementCoef(const QString& name, double coef = 1.0);
private:
QString name;
double coef;
};
#endif
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