yes, there is still a lot missing and it won't work for anyone due to

a hardcoded path but at least in theorie (if you copy kmolweights to
the correct position) it will work now. more to come this evening or so.

4 files changed, 99 insertions, 151 deletions

diff --git a/noncore/apps/oxygen/calcdlg.ui b/noncore/apps/oxygen/calcdlg.ui
index e0b19f9..5b0c53e 100644
--- a/noncore/apps/oxygen/calcdlg.ui
+++ b/noncore/apps/oxygen/calcdlg.ui
@@ -1,243 +1,230 @@
 <!DOCTYPE UI><UI>
 <class>CalcDlg</class>
 <widget>
     <class>QWidget</class>
     <property stdset="1">
         <name>name</name>
         <cstring>CalcDlg</cstring>
     </property>
     <property stdset="1">
         <name>geometry</name>
         <rect>
             <x>0</x>
             <y>0</y>
-            <width>218</width>
-            <height>274</height>
+            <width>275</width>
+            <height>357</height>
         </rect>
     </property>
     <property stdset="1">
         <name>caption</name>
         <string>Network Time</string>
     </property>
     <property>
         <name>layoutMargin</name>
     </property>
     <property>
         <name>layoutSpacing</name>
     </property>
     <widget>
         <class>QTabWidget</class>
         <property stdset="1">
             <name>name</name>
             <cstring>TabWidgetMain</cstring>
         </property>
         <property stdset="1">
             <name>geometry</name>
             <rect>
-                <x>10</x>
+                <x>0</x>
                 <y>0</y>
-                <width>200</width>
-                <height>260</height>
+                <width>270</width>
+                <height>350</height>
             </rect>
         </property>
         <property>
             <name>layoutMargin</name>
         </property>
         <property>
             <name>layoutSpacing</name>
         </property>
         <widget>
             <class>QWidget</class>
             <property stdset="1">
                 <name>name</name>
                 <cstring>tabMain</cstring>
             </property>
             <attribute>
                 <name>title</name>
                 <string>Molweight</string>
             </attribute>
             <widget>
                 <class>QFrame</class>
                 <property stdset="1">
                     <name>name</name>
                     <cstring>FrameSystemTime</cstring>
                 </property>
                 <property stdset="1">
                     <name>geometry</name>
                     <rect>
-                        <x>2</x>
-                        <y>2</y>
-                        <width>180</width>
-                        <height>220</height>
+                        <x>0</x>
+                        <y>0</y>
+                        <width>260</width>
+                        <height>320</height>
                     </rect>
                 </property>
                 <property stdset="1">
                     <name>frameShape</name>
                     <enum>StyledPanel</enum>
                 </property>
                 <property stdset="1">
                     <name>frameShadow</name>
                     <enum>Raised</enum>
                 </property>
                 <widget>
-                    <class>QLabel</class>
-                    <property stdset="1">
-                        <name>name</name>
-                        <cstring>TextLabel1_4</cstring>
-                    </property>
-                    <property stdset="1">
-                        <name>geometry</name>
-                        <rect>
-                            <x>1</x>
-                            <y>1</y>
-                            <width>298</width>
-                            <height>16</height>
-                        </rect>
-                    </property>
-                    <property stdset="1">
-                        <name>text</name>
-                        <string>Formula:</string>
-                    </property>
-                </widget>
-                <widget>
                     <class>QLayoutWidget</class>
                     <property stdset="1">
                         <name>name</name>
                         <cstring>Layout7</cstring>
                     </property>
                     <property stdset="1">
                         <name>geometry</name>
                         <rect>
                             <x>0</x>
-                            <y>50</y>
-                            <width>175</width>
-                            <height>30</height>
+                            <y>0</y>
+                            <width>260</width>
+                            <height>320</height>
                         </rect>
                     </property>
-                    <hbox>
+                    <vbox>
                         <property stdset="1">
                             <name>margin</name>
                             <number>0</number>
                         </property>
                         <property stdset="1">
                             <name>spacing</name>
                             <number>6</number>
                         </property>
                         <widget>
-                            <class>QPushButton</class>
+                            <class>QLabel</class>
                             <property stdset="1">
                                 <name>name</name>
-                                <cstring>calculate</cstring>
+                                <cstring>TextLabel1_4</cstring>
                             </property>
                             <property stdset="1">
                                 <name>text</name>
-                                <string>Calculate</string>
+                                <string>Formula:</string>
+                            </property>
+                        </widget>
+                        <widget>
+                            <class>QLineEdit</class>
+                            <property stdset="1">
+                                <name>name</name>
+                                <cstring>formula</cstring>
+                            </property>
+                        </widget>
+                        <widget>
+                            <class>QLayoutWidget</class>
+                            <property stdset="1">
+                                <name>name</name>
+                                <cstring>Layout7</cstring>
                             </property>
+                            <hbox>
+                                <property stdset="1">
+                                    <name>margin</name>
+                                    <number>0</number>
+                                </property>
+                                <property stdset="1">
+                                    <name>spacing</name>
+                                    <number>6</number>
+                                </property>
+                                <widget>
+                                    <class>QPushButton</class>
+                                    <property stdset="1">
+                                        <name>name</name>
+                                        <cstring>calculate</cstring>
+                                    </property>
+                                    <property stdset="1">
+                                        <name>text</name>
+                                        <string>Calculate</string>
+                                    </property>
+                                </widget>
+                                <widget>
+                                    <class>QPushButton</class>
+                                    <property stdset="1">
+                                        <name>name</name>
+                                        <cstring>clear_fields</cstring>
+                                    </property>
+                                    <property stdset="1">
+                                        <name>text</name>
+                                        <string>Clear</string>
+                                    </property>
+                                </widget>
+                            </hbox>
                         </widget>
                         <widget>
-                            <class>QPushButton</class>
+                            <class>QLabel</class>
                             <property stdset="1">
                                 <name>name</name>
-                                <cstring>clear_fields</cstring>
+                                <cstring>TextLabel2_4</cstring>
                             </property>
                             <property stdset="1">
                                 <name>text</name>
-                                <string>Clear</string>
+                                <string>Result:</string>
                             </property>
                         </widget>
-                    </hbox>
-                </widget>
-                <widget>
-                    <class>QLineEdit</class>
-                    <property stdset="1">
-                        <name>name</name>
-                        <cstring>formula</cstring>
-                    </property>
-                    <property stdset="1">
-                        <name>geometry</name>
-                        <rect>
-                            <x>0</x>
-                            <y>20</y>
-                            <width>170</width>
-                            <height>22</height>
-                        </rect>
-                    </property>
-                </widget>
-                <widget>
-                    <class>QMultiLineEdit</class>
-                    <property stdset="1">
-                        <name>name</name>
-                        <cstring>anal_display</cstring>
-                    </property>
-                    <property stdset="1">
-                        <name>geometry</name>
-                        <rect>
-                            <x>0</x>
-                            <y>130</y>
-                            <width>170</width>
-                            <height>80</height>
-                        </rect>
-                    </property>
-                </widget>
-                <widget>
-                    <class>QLineEdit</class>
-                    <property stdset="1">
-                        <name>name</name>
-                        <cstring>result</cstring>
-                    </property>
-                    <property stdset="1">
-                        <name>geometry</name>
-                        <rect>
-                            <x>0</x>
-                            <y>100</y>
-                            <width>170</width>
-                            <height>22</height>
-                        </rect>
-                    </property>
-                </widget>
-                <widget>
-                    <class>QLabel</class>
-                    <property stdset="1">
-                        <name>name</name>
-                        <cstring>TextLabel2_4</cstring>
-                    </property>
-                    <property stdset="1">
-                        <name>geometry</name>
-                        <rect>
-                            <x>1</x>
-                            <y>86</y>
-                            <width>298</width>
-                            <height>16</height>
-                        </rect>
-                    </property>
-                    <property stdset="1">
-                        <name>text</name>
-                        <string>Result:</string>
-                    </property>
+                        <widget>
+                            <class>QLineEdit</class>
+                            <property stdset="1">
+                                <name>name</name>
+                                <cstring>result</cstring>
+                            </property>
+                        </widget>
+                        <widget>
+                            <class>QLabel</class>
+                            <property stdset="1">
+                                <name>name</name>
+                                <cstring>TextLabel1</cstring>
+                            </property>
+                            <property stdset="1">
+                                <name>text</name>
+                                <string>Elemental composition (%):</string>
+                            </property>
+                        </widget>
+                        <widget>
+                            <class>QMultiLineEdit</class>
+                            <property stdset="1">
+                                <name>name</name>
+                                <cstring>anal_display</cstring>
+                            </property>
+                            <property stdset="1">
+                                <name>readOnly</name>
+                                <bool>true</bool>
+                            </property>
+                        </widget>
+                    </vbox>
                 </widget>
             </widget>
         </widget>
         <widget>
             <class>QWidget</class>
             <property stdset="1">
                 <name>name</name>
                 <cstring>tabNtp</cstring>
             </property>
             <attribute>
                 <name>title</name>
                 <string>Nernst</string>
             </attribute>
             <grid>
                 <property stdset="1">
                     <name>margin</name>
                     <number>1</number>
                 </property>
                 <property stdset="1">
                     <name>spacing</name>
                     <number>2</number>
                 </property>
             </grid>
         </widget>
     </widget>
 </widget>
 </UI>
diff --git a/noncore/apps/oxygen/calcdlgui.cpp b/noncore/apps/oxygen/calcdlgui.cpp
index e9b40d3..e40e2c7 100644
--- a/noncore/apps/oxygen/calcdlgui.cpp
+++ b/noncore/apps/oxygen/calcdlgui.cpp
@@ -1,55 +1,57 @@
 /***************************************************************************
  *                                                                         *
  * This program is free software; you can redistribute it and/or modify    *
  * it under the terms of the GNU General Public License as published by    *
  * the Free Software Foundation; either version 2 of the License, or       *
  * ( at your option ) any later version.                                   *
  *                                                                         *
  **************************************************************************/
 #include "oxygen.h"
 
 #include "calcdlgui.h"
 #include "kmolcalc.h"
 #include <qlineedit.h>
 #include <qmultilineedit.h>
 #include <qpushbutton.h>
 
 calcDlgUI::calcDlgUI() : CalcDlg()
 {
+    this->showMaximized();
     kmolcalc = new KMolCalc;
     connect( calculate, SIGNAL( clicked() ), this, SLOT( calc() ) );
     connect( clear_fields, SIGNAL( clicked() ), this, SLOT( clear() ) );
+    result->setReadOnly( true );
 }
 
 void calcDlgUI::calc()
 {
     QString compound( formula->text() );
     if ( compound.isEmpty() ) {
         clear();
         return;
     }
     QString errors( kmolcalc->readFormula( compound ) );
     QString mw, ea;
     double weight = kmolcalc->getWeight();
     if ( errors == "OK" ) {
         mw.setNum( weight );
         ea = kmolcalc->getEmpFormula() + " :\n" + kmolcalc->getEA();
     } else {
         mw = "???";
         ea = tr( "ERROR: \n" ) + errors + "\n";
     }
     result->setText( mw );
     anal_display->setText( ea );
 }
 
 /**
  * * Clear all text entry / result fields.
  * */
 void calcDlgUI::clear()
 {
     formula->clear();
     result->clear();
     anal_display->clear();
 }
 
 
diff --git a/noncore/apps/oxygen/kmolcalc.cpp b/noncore/apps/oxygen/kmolcalc.cpp
index 7257c4a..0ba52da 100644
--- a/noncore/apps/oxygen/kmolcalc.cpp
+++ b/noncore/apps/oxygen/kmolcalc.cpp
@@ -1,108 +1,89 @@
 /* 
  * kmolcalc.cpp
  *
- * Copyright (C) 2000 Tomislav Gountchev <tomi@idiom.com>
+ * Copyright (C) 2000,2001 Tomislav Gountchev <tomi@idiom.com>
  * Copyright (C) 2002 Carsten Niehaus <cniehaus@handhelds.org>
  */
 
 /**
  * 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. 
  */
 
 #include "kmolcalc.h"
 #include <qdict.h>
 #include <qdir.h>
 #include <qfile.h>
 #include <iostream.h>
 
 
 /**
  * Construct a new calculator object.
  */
 KMolCalc::KMolCalc() {
   elements = new ElementList;
   elstable = NULL;
   readElstable();
 }
 
 KMolCalc::~KMolCalc() {
   delete elements;
 }
 
 void KMolCalc::readElstable() {
   weight = -1; // not calculated yet
   if (elstable) delete elstable;
   elstable = new QDict<SubUnit> (197, TRUE);
   elstable->setAutoDelete(TRUE);
-  QStringList files = "/home/opie/opie/noncore/apps/oxigen/kmolweights";
-  mwfile = "/home/opie/opie/noncore/apps/oxigen/kmolweights";
+  mwfile = "/home/opie/opie/noncore/apps/oxygen/kmolweights";
   QFile f(mwfile);
-  QString* latest_f = &mwfile;
-  for (uint i=0; i<files.count(); i++) {
-  	if (QFileInfo(QFile(files[i])).lastModified() > QFileInfo(QFile(*latest_f)).lastModified()) {
-		latest_f = &files[i];
-    }
-  }
-  QFile lf(*latest_f);
   if (f.exists()) readMwfile(f);
-  if (!f.exists()) {
-  	readMwfile(lf);
-  	writeElstable();
-  } else if (QFileInfo(f).lastModified() < QFileInfo(lf).lastModified()) {
-    // announce
-    QMessageBox::information 
-      (0, "Warning:", "Found new global Mw file.\nLocal definitions will be updated.", QMessageBox::Ok);
-    readMwfile(lf);
-    writeElstable();
-  }
-  
 }
 
 
 /** 
  * Parse a string S and construct the ElementList this->ELEMENTS, representing the 
  * composition of S. Returns 0 if successful, or an error code (currently -1) if 
  * parsing failed.
  * The elements is S must be valid element or group symbols, as stored in this->ELSTABLE.
  * See help files for correct formula syntax.
  */
 QString KMolCalc::readFormula(const QString& s) {
   weight = -1;
   if (elements) delete elements;
   elements = new ElementList;
   return KMolCalc::readGroup(s, elements);
 }
 
 // read a formula group recursively. Called by readFormula.
 QString KMolCalc::readGroup(const QString& s, ElementList* els) {
     if (s.isEmpty()) return QString ("Enter a formula."); //ERROR
     int sl = s.length();
     int i = 0;
     QString errors ("OK");
     bool ok = TRUE;
     while (i < sl && ((s[i] <= '9' && s[i] >= '0') || s[i] == '.')) i++;
     double prefix = (i == 0 ? 1 : s.left(i).toDouble(&ok)); 
     if (! ok || i == sl || prefix == 0) return QString ("Bad formula."); // ERROR
     ElementList* elstemp = new ElementList;
     while (i < sl) {
         int j = i;
         if (s[i] == '(') {
             ElementList* inner = new ElementList;
             int level = 1; // count levels of nested ( ).
             while (1) {
                 if (i++ == sl) {
                     delete inner;
                     delete elstemp;
                     return QString ("Bad formula."); //ERROR
                 }
                 if (s[i] == '(') level++;
                 if (s[i] == ')') level--;
                 if (level == 0) break;
             }
             errors = KMolCalc::readGroup(s.mid(j+1, i-j-1), inner);
             j = ++i;
             while (i < sl && ((s[i] <= '9' && s[i] >= '0') || s[i] == '.')) i++;
             double suffix = (i == j ? 1 : s.mid(j, i-j).toDouble(&ok)); 
             if (! ok || suffix == 0) {
@@ -143,93 +124,76 @@ QString KMolCalc::readGroup(const QString& s, ElementList* els) {
             delete elstemp;
             return QString ("Bad formula."); //ERROR
         }
     }
     elstemp->addTo(*els, prefix);
     delete elstemp;
     return errors;
 }
 
 /**
  * Calculate and return the molecular weight of the current chemical formula.
  */
 double KMolCalc::getWeight() {
   if (weight == -1) weight = elements->getWeight(elstable);
   return weight;
 }
 
 /**
  * Return the elemental composition of the current formula, as a string of tab-separated
  * element - percentage pairs, separated by newlines.
  */
 QString KMolCalc::getEA() {
   if (weight == -1) weight = elements->getWeight(elstable);
   if (weight == -1) return QString("ERROR: Couldn't get Mw..."); // ERROR
   return elements->getEA(elstable, weight);
 }
 
 /**
  * Return the empirical formula of the current compound as a QString.
  */
 QString KMolCalc::getEmpFormula() {
   return elements->getEmpFormula();
 }
 
 // Read the element definition file.
 void KMolCalc::readMwfile(QFile& f) {
   if (! f.open(IO_ReadOnly)) return; //ERROR
   QTextStream fs (&f);
   QString line;
   while (! fs.eof()) {
     line = fs.readLine();
     SubUnit* s = SubUnit::makeSubUnit(line);
 	elstable->replace(s->getName(), s);
   }
   f.close();
 }
 
 /**
- * Save the element definitions file.
- */
-void KMolCalc::writeElstable() {
-  QFile f(mwfile);
-  if (! f.open(IO_WriteOnly)) return; //ERROR
-  QTextStream fs (&f);
-  QString line;
-  QDictIterator<SubUnit> it(*elstable);
-  while (it.current()) {
-    it.current()->writeOut(line);
-    fs << line << endl;
-    ++it;
-  }
-  f.close();
-}
-
-/**
  * Remove a group or element definition from ELSTABLE.
  */
 void KMolCalc::undefineGroup (const QString& name) {
   elstable->remove (name);
 }
 
 /**
  * Add a new element name - atomic weight record to the ELSTABLE hashtable. Assumes 
  * NAME has valid syntax.
 
  */
 void KMolCalc::defineElement (const QString& name, double weight) {
   Element* el = new Element(name, weight);
   elstable->replace(name, el);
 }
 
 /**
  * Add a new group definition to the ELSTABLE. Returns 0 if OK, -1 if parsing FORMULA
  * fails. Assumes the syntax of grpname is correct.
  */
 QString KMolCalc::defineGroup (const QString& grpname, const QString& formula) {
   ElementList* els = new ElementList(grpname);
   QString error = readGroup(formula, els);
   if (error != "OK") return error;
   if (els->contains(grpname)) return QString("Can't define a group recursively!\n");
   elstable->replace(grpname, els);
   return QString("OK");
 }
diff --git a/noncore/apps/oxygen/kmolcalc.h b/noncore/apps/oxygen/kmolcalc.h
index c3e02f3..c589133 100644
--- a/noncore/apps/oxygen/kmolcalc.h
+++ b/noncore/apps/oxygen/kmolcalc.h
@@ -33,78 +33,73 @@ 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