Fell free to shoot me if I messed up CVS again... *fingercrossed*

1 files changed, 110 insertions, 0 deletions

diff --git a/noncore/apps/oxygen/kmolcalc.h b/noncore/apps/oxygen/kmolcalc.h
new file mode 100644
index 0000000..c3e02f3
--- a/dev/null
+++ b/noncore/apps/oxygen/kmolcalc.h
@@ -0,0 +1,110 @@
+/* 
+ * 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
+
+
+
+
+