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

1 files changed, 238 insertions, 0 deletions

diff --git a/noncore/apps/oxygen/kmolelements.cpp b/noncore/apps/oxygen/kmolelements.cpp
new file mode 100644
index 0000000..ce8f9c1
--- a/dev/null
+++ b/noncore/apps/oxygen/kmolelements.cpp
@@ -0,0 +1,238 @@
+/*
+ * kmolelements.cpp
+ *
+ * Copyright (C) 2000 Tomislav Gountchev <tomi@idiom.com>
+ */
+
+// classes that store and manipulate chemical formulas represented as
+// lists of elements
+
+#include <stdio.h>
+#include "kmolelements.h" 
+
+/**
+ * A generic chemical entity. Can be an element or a group. 
+ */
+SubUnit::SubUnit () {}
+
+SubUnit::~SubUnit () {}
+
+/**
+ * Construct a subunit and return a pointer to it. The syntax of LINE is 
+ * the one used in the element definition file.
+ */
+SubUnit* SubUnit::makeSubUnit(QString line) {
+  QString name, grpname, weight, coef;
+  QTextStream str (line, IO_ReadOnly);
+  str >> name;
+  if (name != "-group") { // not a group - must be represented as Element
+    str >> weight >> ws;
+    return new Element(name, weight.toDouble());
+  } 
+  else {
+    str >> grpname;
+    ElementList* els = new ElementList(grpname); // group - make an ElementList
+    while (!str.eof()) {
+      str >> name >> ws;
+      str >> coef >> ws;
+      els->addElement(name, coef.toDouble());
+    }
+    return els;
+  }
+}
+
+QString SubUnit::getName() const {
+  return QString("None");
+}
+
+/**
+ * Get the molecular weight of THIS, based on the data from ELSTABLE.
+ */
+double SubUnit::getWeight(QDict<SubUnit>* elstable) const {
+  return -1;
+}
+
+/**
+ * A group of elements. 
+ */
+ElementList::ElementList () {
+  elements = new QList<ElementCoef>;
+}
+
+ElementList::~ElementList () {
+  delete elements;
+}
+
+
+/**
+ * A group of elements. 
+ */
+ElementList::ElementList (QString name) {
+  this->name = name;
+  elements = new QList<ElementCoef>;
+}
+
+/**
+ * Write THIS to LINE, in a format suitable for the element definition file.
+ */
+void ElementList::writeOut(QString& line) {
+  QString coef;
+  line = "-group " + name;
+  ElementCoef* current = elements->first();
+  while (current != 0) {
+    line += " " + current->name + " " + coef.setNum(current->coef, 'g', 10); 
+    // precision set to 10 digits
+    current = elements->next();
+  }
+}
+
+/**
+ * Get the molecular weight of THIS, based on the data from ELSTABLE.
+ */
+double ElementList::getWeight(QDict<SubUnit>* elstable) const {
+  double weight = 0;
+  ElementCoef* current = elements->first();
+  while (current != 0) {
+    SubUnit* e = elstable->find(current->name);
+    if (e != 0) {
+      weight += (current->coef) * (e->getWeight(elstable));
+    } else return -1; //ERROR
+    current = elements->next();
+  }
+  return weight;
+}
+
+/**
+ * Return a string representing the elemental composition of THIS, as 
+ * a tab-separated element - percentage pairs, separated by newlines.
+ */
+QString ElementList::getEA(QDict<SubUnit>* elstable, double mw) const {
+  if (mw == 0) mw = getWeight(elstable);
+  QString ea;
+  QString temp;
+  ElementCoef* current = elements->first();
+  while (current != 0) {
+    SubUnit* e = elstable->find(current->name);
+    if (e != 0) {
+      double current_percent = 100 * (current->coef) * 
+	(e->getWeight(elstable)) 
+	/ mw;
+      ea += current->name + "\t" + 
+	temp.setNum(current_percent) + "\n";
+    } else return QString("ERROR!\n"); //ERROR
+    current = elements->next();
+  }
+  return ea;
+}
+      
+/**
+ * Return a string representing THIS as an empirical chemical formula.
+ */
+QString ElementList::getEmpFormula() const {
+  QString ef;
+  QString temp;
+  ElementCoef* current = elements->first();
+  while (current != 0) {
+    ef += current->name + temp.setNum(current->coef);
+    current = elements->next();
+  }
+  return ef;
+}
+
+/**
+ * Multiply THIS (i.e. the coefficient of each element) by coef.
+ */
+void ElementList::multiplyBy(double coef) {
+  ElementCoef* current = elements->first();
+  while (current != 0) {
+    (current->coef) *= coef;
+    current = elements->next();
+  }
+}
+
+/**
+ * Add THIS to ELS. THIS is not modified; ELS is.
+ */
+void ElementList::addTo(ElementList& els, double coef) {
+  ElementCoef* current = elements->first();
+  while (current != 0) {
+    els.addElement(current->name, (current->coef) * coef);
+    current = elements->next();
+  }
+}
+
+/**
+ * Add an element to THIS, with a coefficient COEF. If THIS already contains 
+ * an element with the same name, adjust its coefficient only; if not, create
+ * a new ElementCoef pair and add to THIS.
+ */
+void ElementList::addElement(const QString& name, double coef) {
+  ElementCoef* current = elements->first();
+  while (current != 0) {
+    if (current->name == name) {
+      current->coef += coef;
+      return;
+    }
+    current = elements->next();
+  }
+  elements->append(new ElementCoef(name, coef));
+}
+
+/**
+ * True iff THIS contains element named NAME.
+ */
+bool ElementList::contains(const QString& name) {
+  ElementCoef* current = elements->first();
+  while (current != 0) {
+    if (current->name == name) 
+      return true;
+    current = elements->next();
+  }
+  return false;
+}
+
+bool ElementList::isEmpty() {
+  return elements->isEmpty();
+}
+
+QString ElementList::getName() const {
+  return name;
+}
+
+/**
+ * A chemical element.
+ */
+Element::Element(const QString& n, double w) 
+  : weight(w), name(n) { }
+
+
+Element::~Element() {
+}
+
+
+/**
+ * Write THIS to LINE, in a format suitable for the element definition file.
+ */
+void Element::writeOut(QString& line) {
+  line.setNum(weight);
+  line = name + " " + line;
+}
+
+double Element::getWeight(QDict<SubUnit>* elstable) const {
+  return weight;
+}
+
+void Element::addTo(ElementList& els, double coef) {
+  els.addElement(name, coef);
+}
+
+QString Element::getName() const {
+  return name;
+}
+
+/**
+ * An element - coefficient pair. Used to represent elements within an 
+ * element list.
+ */
+ElementCoef::ElementCoef(const QString& n, double c) : name(n), coef(c) {}
+