kalzium/src/molcalc_impl.cpp

   1 /***************************************************************************
   2  *   Copyright (C) 2003, 2004 by Carsten Niehaus                                 *
   3  *   cniehaus@kde.org                                                      *
   4  *                                                                         *
   5  *   This program is free software; you can redistribute it and/or modify  *
   6  *   it under the terms of the GNU General Public License as published by  *
   7  *   the Free Software Foundation; either version 2 of the License, or     *
   8  *   (at your option) any later version.                                   *
   9  *                                                                         *
  10  *   This program is distributed in the hope that it will be useful,       *
  11  *   but WITHOUT ANY WARRANTY; without even the implied warranty of        *
  12  *   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the         *
  13  *   GNU General Public License for more details.                          *
  14  *                                                                         *
  15  *   You should have received a copy of the GNU General Public License     *
  16  *   along with this program; if not, write to the                         *
  17  *   Free Software Foundation, Inc.,                                       *
  18  *   59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.             *
  19  ***************************************************************************/
  20 #include "molcalc_impl.h"
  21
  22 #include <kdebug.h>
  23 #include <klocale.h>
  24 #include <kpushbutton.h>
  25
  26 #include "element.h"
  27
  28 #include <qlabel.h>
  29 #include <qmap.h>
  30
  31 MolcalcImpl::MolcalcImpl(QWidget *parent, const char *name, bool modal )
  32  : MolcalcDialog(parent, name, modal)
  33 {
  34         m_weight = 0;
  35
  36         connect( plusButton, SIGNAL( toggled(bool) ), this, SLOT( slotPlusToggled(bool) ) );
  37         connect( minusButton, SIGNAL( toggled(bool) ), this, SLOT( slotMinusToggled(bool) ) );
  38 }
  39
  40 void MolcalcImpl::slotButtonClicked( int buttonnumber )
  41 {
  42         //kdDebug() << "slotButtonClicked( int buttonnumber ) ... " << buttonnumber << endl;
  43
  44         if ( plusButton->isOn() )
  45                 updateData( buttonnumber, ADD );
  46         else
  47                 updateData( buttonnumber, REMOVE );
  48 }
  49
  50 void MolcalcImpl::updateData( int number, KIND kind )
  51 {
  52 //TODO XML
  53 //X     Element *el = new Element( number );
  54 //X     if ( kind == ADD )
  55 //X     {
  56 //X             //kdDebug() << "ADD" << endl;
  57 //X             m_weight += el->weight();
  58 //X             m_elements.append( el );
  59 //X     }
  60 //X     else //TODO check if the element was in the list
  61 //X     {
  62 //X             //kdDebug() << "REMOVE" << endl;
  63 //X
  64 //X             QValueList<Element*>::const_iterator it = m_elements.begin( );
  65 //X             QValueList<Element*>::const_iterator itEnd = m_elements.end( );
  66 //X
  67 //X             //kdDebug() << "Try to remove Element " << el->elname() << endl;
  68 //X
  69 //X             bool removed = false;
  70 //X             while ( !removed && ( it != itEnd ))
  71 //X             {
  72 //X                             if ( ( *it )->elname() == el->elname() )
  73 //X                             {
  74 //X                                     m_elements.remove( *it );
  75 //X                                     removed = true;
  76 //X                             }
  77 //X                             it++;
  78 //X             }
  79 //X     }
  80 //X     updateUI();
  81 }
  82
  83 void MolcalcImpl::slotPlusToggled(bool on)
  84 {
  85         on ? minusButton->setOn( false ) : minusButton->setOn( true );
  86 }
  87
  88 void MolcalcImpl::recalculate()
  89 {
  90         //kdDebug() << "# of elements: " << m_elements.count() << endl;
  91         QValueList<Element*>::const_iterator it = m_elements.begin( );
  92         const QValueList<Element*>::const_iterator itEnd = m_elements.end( );
  93
  94         m_weight = 0.0;
  95
  96         for ( ; it != itEnd ; ++it )
  97         {
  98                 m_weight += ( *it )->weight();
  99         }
 100 }
 101
 102 void MolcalcImpl::updateUI()
 103 {
 104         QString str;
 105
 106         //the elements
 107         QMap<Element*, int> map;
 108
 109         QValueList<Element*>::const_iterator it = m_elements.begin( );
 110         const QValueList<Element*>::const_iterator itEnd = m_elements.end( );
 111
 112         QValueList<Element*> differentElements;
 113         QValueList<Element*>::const_iterator itNames;
 114
 115         for ( ; it != itEnd ; ++it )
 116         {//get the different elements in the molecule
 117                 bool contains = false;
 118                 for ( itNames = differentElements.begin(); itNames != differentElements.end() ; ++itNames )
 119                 {
 120                         if (  ( *it )->elname() == ( *itNames )->elname()     )
 121                                 contains = true;
 122                 }
 123                 if ( !contains )
 124                         differentElements.append( *it );
 125         }
 126
 127         itNames = differentElements.begin( );
 128
 129         for ( ; itNames != differentElements.end() ; ++itNames )
 130         {//count the different elements (write the result in a QMap)
 131                 it = m_elements.begin( );
 132
 133                 int count = 0;
 134                 for ( ; it != itEnd ; ++it )
 135                 {
 136                         if ( ( *it )->elname() == ( *itNames )->elname() )
 137                                 count++;
 138                 }
 139                 map[ *itNames ] = count;
 140         }
 141
 142         QMap<Element*, int>::Iterator itMap;
 143         for ( itMap = map.begin(); itMap != map.end(); ++itMap )
 144         {//update the resultLabel
 145                 str += i18n( "%1 %2. Cumulative Weight: %3 u (%4 %)\n" ).arg( itMap.data() ).arg( i18n( itMap.key()->elname().utf8() ) ).arg( itMap.data() * itMap.key()->weight() ).arg(((  itMap.data() * itMap.key()->weight() )/m_weight )*100);
 146         }
 147
 148         resultLabel->setText( str );
 149
 150         //the composition
 151         resultComposition->setText( composition( map ) );
 152
 153         //the weight
 154         recalculate();
 155         resultWeight->setText( i18n( "Molecular Weight: %1u" ).arg( m_weight ) );
 156 }
 157
 158 QString MolcalcImpl::composition( QMap<Element*,int> map )
 159 {
 160         QString str;
 161
 162         QMap<Element*, int>::Iterator itMap;
 163         for ( itMap = map.begin(); itMap != map.end(); ++itMap )
 164         {
 165                 str += i18n( "%1<sub>%2</sub>" ).arg( itMap.key()->symbol() ).arg( itMap.data() );
 166         }
 167
 168         return str;
 169 }
 170
 171 void MolcalcImpl::slotMinusToggled(bool on)
 172 {
 173         on ? plusButton->setOn( false ) : plusButton->setOn( true );
 174 }
 175
 176 #include "molcalc_impl.moc"