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/*
* kmolcalc.h
*
* Copyright (C) 2000 Tomislav Gountchev <tomi@idiom.com>
*/
#ifndef KMOLCALC_H
#define KMOLCALC_H
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include "kmolelements.h"
#include <qdict.h>
#include <qlist.h>
#include <qstring.h>
#include <qfile.h>
#include <qfileinfo.h>
#include <qmessagebox.h>
#include <qtextstream.h>
/**
* KMOLCALC is the calculation engine. It knows about a hashtable of user defined atomic
* weights and group definitions ELSTABLE, and the currently processed formula, stored
* as a list of elements and their coefficients, ELEMENTS.
*/
class KMolCalc {
public:
KMolCalc();
~KMolCalc();
/**
* Parse a string S and construct the ElementList ELEMENTS, representing the composition
* of S. Returns "OK" if successful, or an error message if parsing failed.
* The elements is S must be valid element or group symbols, as stored in ELSTABLE.
* See help files for correct formula syntax.
*/
QString readFormula(const QString& s);
/**
* Calculate and return the molecular weight of the current chemical formula.
*/
double getWeight();
/**
* Return the elemental composition of the current formula, as a string of tab-separated
* element - percentage pairs, separated by newlines.
*/
QString getEA();
/**
* Return the empirical formula of the current compound as a QString.
*/
QString getEmpFormula();
/**
* Add a new element name - atomic weight record to the ELSTABLE hashtable.
* Assumes NAME has valid syntax.
*/
void defineElement(const QString& name, double weight);
/**
* Add a new group definition to the ELSTABLE. Returns "OK" if OK, error message
* if parsing FORMULA fails. Assumes the syntax of NAME is correct.
*/
QString defineGroup(const QString& name, const QString& formula);
/**
* Remove a group or element definition from ELSTABLE.
*/
void undefineGroup(const QString& name);
/**
* Read the element definitions file and construct ELSTABLE.
*/
void readElstable();
/**
* The element dictionary.
*/
QDict<SubUnit>* elstable;
QString mwfile;
private:
double weight;
QString readGroup(const QString& s, ElementList* els);
void readMwfile(QFile& f);
ElementList* elements;
};
#endif
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