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

1 files changed, 161 insertions, 0 deletions

diff --git a/noncore/apps/oxygen/kmolelements.h b/noncore/apps/oxygen/kmolelements.h
new file mode 100644
index 0000000..06d1469
--- a/dev/null
+++ b/noncore/apps/oxygen/kmolelements.h
@@ -0,0 +1,161 @@
+/*
+ * 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
+
+