From 9bd6edd077df796677c9d069200172f930ac1304 Mon Sep 17 00:00:00 2001
From: kergoth <kergoth>
Date: Sun, 15 Sep 2002 17:23:20 +0000
Subject: Reverting to checkbook in its previous state, hopefully i got everything.

---
(limited to 'noncore/apps/checkbook/kmolcalc.h')

diff --git a/noncore/apps/checkbook/kmolcalc.h b/noncore/apps/checkbook/kmolcalc.h
deleted file mode 100644
index c3e02f3..0000000
--- a/noncore/apps/checkbook/kmolcalc.h
+++ b/dev/null
@@ -1,110 +0,0 @@
-/* 
- * 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);
-
-  /**
-   * Save the element definitions file.
-   */
-  void writeElstable();
-
-  /**
-   * 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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