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/kmolelements.cpp')

diff --git a/noncore/apps/checkbook/kmolelements.cpp b/noncore/apps/checkbook/kmolelements.cpp
deleted file mode 100644
index ce8f9c1..0000000
--- a/noncore/apps/checkbook/kmolelements.cpp
+++ b/dev/null
@@ -1,238 +0,0 @@
-/*
- * 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) {}
-
--
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