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-rw-r--r--kalzium/src/elementdataviewer.cpp352
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diff --git a/kalzium/src/elementdataviewer.cpp b/kalzium/src/elementdataviewer.cpp
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+/***************************************************************************
+ copyright : (C) 2004, 2005 by Carsten Niehaus
+ email : [email protected]
+ ***************************************************************************/
+
+/***************************************************************************
+ * *
+ * 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 "elementdataviewer.h"
+#include "element.h"
+#include "plotsetupwidget.h"
+#include "plotwidget.h"
+#include "kalziumdataobject.h"
+
+#include <klocale.h>
+#include <knuminput.h>
+#include <kcombobox.h>
+#include <kdebug.h>
+#include <kactioncollection.h>
+#include <kapplication.h>
+
+//QT-Includes
+#include <qlayout.h>
+#include <qcheckbox.h>
+#include <qlabel.h>
+
+ElementDataViewer::ElementDataViewer( QWidget *parent, const char* name )
+ : KDialogBase( KDialogBase::Plain,
+ i18n( "Plot Data") ,
+ Help | User1 | Close,
+ User1,
+ parent, name )
+{
+ d = KalziumDataObject::instance();
+
+ yData = new AxisData();
+
+ QHBoxLayout *layout = new QHBoxLayout(plainPage(), 0, KDialog::spacingHint() );
+
+ m_pPlotSetupWidget = new PlotSetupWidget( plainPage(), "plotsetup" );
+ m_pPlotSetupWidget->from->setMaxValue( d->numberOfElements() - 1 );
+ m_pPlotSetupWidget->to->setMaxValue( d->numberOfElements() );
+ m_pPlotWidget = new PlotWidget( 0.0, 12.0 ,0.0 ,22.0, plainPage(), "plotwidget" );
+ m_pPlotWidget->setYAxisLabel(" ");
+ m_pPlotWidget->setMinimumWidth( 200 );
+ m_pPlotWidget->resize( 400, m_pPlotWidget->height() );
+
+ layout->addWidget( m_pPlotSetupWidget );
+ layout->addWidget( m_pPlotWidget );
+ layout->setStretchFactor( m_pPlotSetupWidget, 0 );
+ layout->setStretchFactor( m_pPlotWidget, 1 );
+
+ // setup the list of names
+ EList::iterator it = d->ElementList.begin();
+ const EList::iterator itEnd = d->ElementList.end();
+ for( ; it != itEnd ; ++it )
+ {
+ names.append( (*it)->elname() );
+ }
+
+ resize(500, 500);
+
+ setButtonText( User1, i18n("&Plot") );
+
+ m_actionCollection = new KActionCollection(this);
+ KStdAction::quit(this, SLOT(slotClose()), m_actionCollection);
+
+ connect ( m_pPlotSetupWidget->KCB_y, SIGNAL( activated(int) ),
+ this, SLOT( drawPlot()) );
+
+ connect ( m_pPlotSetupWidget->connectPoints, SIGNAL( toggled(bool) ),
+ this, SLOT( drawPlot()) );
+ connect ( m_pPlotSetupWidget->showNames, SIGNAL( toggled(bool) ),
+ this, SLOT( drawPlot()) );
+
+ // Draw the plot so that the user doesn't have to press the "Plot"
+ // button to seee anything.
+ drawPlot();
+}
+
+void ElementDataViewer::slotHelp()
+{
+ emit helpClicked();
+ if ( kapp )
+ kapp->invokeHelp ( "plot_data", "kalzium" );
+}
+
+// Reimplement slotUser1 from KDialogBase
+
+void ElementDataViewer::slotUser1()
+{
+ kdDebug() << "slotUser1" << endl;
+
+ drawPlot();
+}
+
+
+void ElementDataViewer::setLimits(int f, int t)
+{
+ kdDebug() << "setLimits()" << endl;
+
+ double minY = yData->value(f);
+ double maxY = yData->value(f);
+
+ for ( int _currentVal = f; _currentVal <= t; _currentVal++ )
+ {
+ double v = yData->value( _currentVal );
+
+ if( minY > v )
+ minY = v;
+ if( maxY < v)
+ maxY = v;
+ }
+
+ // try to put a small padding to make the points on the axis visible
+ double dx = ( t - f + 1 ) / 25 + 1.0;
+ double dy = ( maxY - minY ) / 10.0;
+ // in case that dy is quite small (for example, when plotting a single
+ // point)
+ if ( dy < 1e-7 )
+ dy = maxY / 10.0;
+ m_pPlotWidget->setLimits( f - dx, t + dx, minY - dy, maxY + dy );
+}
+
+void ElementDataViewer::paintEvent(QPaintEvent*)
+{
+ m_pPlotWidget->update();
+}
+
+void ElementDataViewer::keyPressEvent(QKeyEvent *e)
+{
+ switch ( e->key() )
+ {
+ case Key_Plus:
+ case Key_Equal:
+ slotZoomIn();
+ break;
+ case Key_Minus:
+ case Key_Underscore:
+ slotZoomOut();
+ break;
+ case Key_Escape:
+ close();
+ break;
+ }
+}
+
+void ElementDataViewer::slotZoomIn(){}
+void ElementDataViewer::slotZoomOut(){}
+
+void ElementDataViewer::setupAxisData()
+{
+ DoubleList l;
+
+ const int selectedData = m_pPlotSetupWidget->KCB_y->currentItem();
+
+ //this should be somewhere else, eg in its own method
+ yData->m_currentDataType = selectedData;
+
+ EList::iterator it = d->ElementList.begin();
+ const EList::iterator itEnd = d->ElementList.end();
+ switch(selectedData)
+ {
+ case AxisData::MASS:
+ for( ; it != itEnd ; ++it ) {
+ double value = (*it)->mass();
+ if( value > 0.0 )
+ l.append( value );
+ else
+ l.append( 0.0 );
+ }
+ m_pPlotWidget->setYAxisLabel(i18n("Atomic Mass [u]"));
+ break;
+ case AxisData::MEANWEIGHT:
+ for( ; it != itEnd ; ++it ) {
+ double value =(*it)->meanmass();
+ if( value > 0.0 )
+ l.append( value );
+ else
+ l.append( 0.0 );
+ }
+ m_pPlotWidget->setYAxisLabel(i18n("Mean Mass [u]"));
+ break;
+ case AxisData::DENSITY:
+ for( ; it != itEnd ; ++it ) {
+ double value =(*it)->density();
+ if( value > 0.0 )
+ l.append( value );
+ else
+ l.append( 0.0 );
+ }
+ m_pPlotWidget->setYAxisLabel(i18n("Density"));
+ break;
+ case AxisData::EN:
+ for( ; it != itEnd ; ++it ) {
+ double value = (*it)->electroneg();
+ if( value > 0.0 )
+ l.append( value );
+ else
+ l.append( 0.0 );
+ }
+ m_pPlotWidget->setYAxisLabel(i18n("Electronegativity"));
+ break;
+ case AxisData::MELTINGPOINT:
+ for( ; it != itEnd ; ++it ) {
+ double value = (*it)->melting();
+ if( value > 0.0 )
+ l.append( value );
+ else
+ l.append( 0.0 );
+ }
+ m_pPlotWidget->setYAxisLabel(i18n("Melting Point [K]"));
+ break;
+ case AxisData::BOILINGPOINT:
+ for( ; it != itEnd ; ++it ) {
+ double value = (*it)->boiling();
+ if( value > 0.0 )
+ l.append( value );
+ else
+ l.append( 0.0 );
+ }
+ m_pPlotWidget->setYAxisLabel(i18n("Boiling Point [K]"));
+ break;
+ case AxisData::ATOMICRADIUS:
+ for( ; it != itEnd ; ++it ) {
+ double value = (*it)->radius( Element::ATOMIC );
+ if( value > 0.0 )
+ l.append( value );
+ else
+ l.append( 0.0 );
+ }
+ m_pPlotWidget->setYAxisLabel(i18n("Atomic Radius [pm]"));
+ break;
+ case AxisData::COVALENTRADIUS:
+ for( ; it != itEnd ; ++it ) {
+ double value = (*it)->radius( Element::COVALENT );
+ if( value > 0.0 )
+ l.append( value );
+ else
+ l.append( 0.0 );
+ }
+ m_pPlotWidget->setYAxisLabel(i18n("Covalent Radius [pm]"));
+ break;
+ }
+
+ yData->setDataList( l );
+}
+
+void ElementDataViewer::drawPlot()
+{
+ kdDebug() << "drawPlot()" << endl;
+
+ /*
+ * to be 100% safe delete the old list
+ */
+ m_pPlotWidget->clearObjectList();
+
+ /*
+ * spare the next step in case everything is already set and done
+ */
+ if( yData->currentDataType() != m_pPlotSetupWidget->KCB_y->currentItem() )
+ initData();
+
+ /*
+ * if the user selected the elements 20 to 30 the list-values are 19 to 29!!!
+ */
+ const int from = m_pPlotSetupWidget->from->value();
+ const int to = m_pPlotSetupWidget->to->value();
+
+ /*
+ * The number of elements. #20 to 30 are 30-20+1=11 Elements
+ */
+ const int num = to-from+1;
+
+ setLimits(from,to);
+
+ /*
+ * check if the users wants to see the elementnames or not
+ */
+ bool showNames = m_pPlotSetupWidget->showNames->isChecked();
+ bool connectPoints = m_pPlotSetupWidget->connectPoints->isChecked();
+
+ if ( connectPoints )
+ m_pPlotWidget->setConnection( true );
+ else
+ m_pPlotWidget->setConnection( false );
+
+ /*
+ * reserve the memory for the KPlotObjects
+ */
+ //TODO QT4 replace QMemArray with QVector
+ QMemArray<KPlotObject*> dataPoint(num);
+ QMemArray<KPlotObject*> dataPointLabel(num);
+
+ int number = 0;
+
+ double max = 0.0, av = 0.0;
+ double min = yData->value( 1 );
+
+ /*
+ * iterate for example from element 20 to 30 and contruct
+ * the KPlotObjects
+ */
+ for( int i = from; i < to+1 ; i++ )
+ {
+ double v = yData->value( i );
+
+ if ( v >= 0.0 )
+ {
+ if ( v < min )
+ min = v;
+ if ( v > max )
+ max = v;
+ av += v;
+
+ dataPoint[number] = new KPlotObject( "whocares", "Blue", KPlotObject::POINTS, 4, KPlotObject::CIRCLE );
+ dataPoint[number]->addPoint( new DPoint( (double)i , v ) );
+ m_pPlotWidget->addObject( dataPoint[ number ] );
+
+ if (showNames)
+ {
+ dataPointLabel[number] = new KPlotObject( *(names.at(i-1)), "Red", KPlotObject::LABEL );
+ dataPointLabel[number]->addPoint( new DPoint( (double)i , yData->value( i ) ) );
+ m_pPlotWidget->addObject( dataPointLabel[number] );
+ }
+ }
+ number++;
+ }
+
+ //now set the values for the min, max and avarage value
+ m_pPlotSetupWidget->aValue->setText( QString::number( av/number ) );
+ m_pPlotSetupWidget->minValue->setText( QString::number( min ) );
+ m_pPlotSetupWidget->maxValue->setText( QString::number( max ) );
+}
+
+void ElementDataViewer::initData()
+{
+ setupAxisData();
+}
+
+///////////////////////////////////////////////
+
+AxisData::AxisData()
+{}
+
+#include "elementdataviewer.moc"
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