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-rw-r--r--kalzium/src/element.cpp548
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diff --git a/kalzium/src/element.cpp b/kalzium/src/element.cpp
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+/***************************************************************************
+ * Copyright (C) 2003, 2004, 2005 by Carsten Niehaus *
+ * cniehaus@kde.org *
+ * *
+ * 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. *
+ * *
+ * This program is distributed in the hope that it will be useful, *
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of *
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
+ * GNU General Public License for more details. *
+ * *
+ * You should have received a copy of the GNU General Public License *
+ * along with this program; if not, write to the *
+ * Free Software Foundation, Inc., *
+ * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. *
+ ***************************************************************************/
+
+#include "element.h"
+#include "prefs.h"
+#include "spectrum.h"
+#include "isotope.h"
+#include "kalziumdataobject.h"
+#include "kalziumutils.h"
+#include "tempunit.h"
+
+#include <qdom.h>
+#include <qfile.h>
+#include <qpainter.h>
+#include <qregexp.h>
+#include <qfontmetrics.h>
+
+#include <kdebug.h>
+#include <klocale.h>
+#include <kurl.h>
+#include <kstandarddirs.h>
+
+Element::Element()
+{
+ m_radioactive = false;
+ m_artificial = false;
+ m_abundance = 0;
+}
+
+Isotope* Element::isotopeByNucleons( int numberOfNucleons )
+{
+ QValueList<Isotope*>::ConstIterator it = m_isotopeList.begin();
+ const QValueList<Isotope*>::ConstIterator itEnd = m_isotopeList.end();
+
+ for ( ; it != itEnd; ++it )
+ {
+ if ( ( ( *it )->neutrons() + ( *it )->protones() ) == numberOfNucleons )
+ return *it;
+ }
+ return 0;
+}
+
+QString Element::parsedOrbits( bool canBeEmpty )
+{
+ if ( m_orbits.isEmpty() )
+ if ( !canBeEmpty )
+ return i18n( "structure means orbital configuration in this case", "Unknown structure" );
+ else
+ return "";
+
+ QString orbits = m_orbits;
+ QRegExp rxs("([a-z])([0-9]+)");
+ QRegExp rxb("([a-z]{2}) ",false);
+ orbits.replace(rxs,"\\1<sup>\\2</sup>"); //superscript around electron number
+ orbits.replace(rxb,"<b>\\1</b> "); //bold around element symbols
+ return orbits;
+}
+
+Element::~Element()
+{
+}
+
+double Element::meanmass()
+{
+ return m_mass/m_number;
+}
+
+const QString Element::adjustRadius( RADIUSTYPE rtype )
+{
+ double val = 0.0;
+ QString v;
+
+ switch ( rtype )
+ {
+ case ATOMIC:
+ val = m_RadiusAR;
+ break;
+ case IONIC:
+ val = m_RadiusIon;
+ break;
+ case COVALENT:
+ val = m_RadiusCR;
+ break;
+ case VDW:
+ val = m_RadiusVDW;
+ break;
+ }
+
+ if ( val <= 0 )
+ v = i18n( "Value unknown" );
+ else
+ v = i18n( "%1 is a length, eg: 12.3 pm", "%1 pm" ).arg( KalziumUtils::localizedValue( val, 6 ) );
+ return v;
+}
+
+const QString Element::adjustUnits( const int type, double value )
+{
+ QString v;
+ if ( type == IE ) //an ionization energy
+ {
+ if ( Prefs::energies() == 0 )
+ {
+ value*=96.6;
+ v = KalziumUtils::localizedValue( value, 6 );
+ v.append( " kJ/mol" );
+ }
+ else // use electronvolt
+ {
+ v = KalziumUtils::localizedValue( value, 6 );
+ v.append( " eV" );
+ }
+ }
+ return v;
+}
+
+const QString Element::adjustUnits( const int type )
+{
+ QString v = QString::null;
+
+ double val = 0.0; //the value to convert
+
+ if ( type == BOILINGPOINT || type == MELTINGPOINT ) // convert a temperature
+ {
+ if ( type == BOILINGPOINT )
+ val = boiling();
+ else
+ val = melting();
+
+ if ( val <= 0 )
+ v = i18n( "Value unknown" );
+ else
+ {
+ double newvalue = TempUnit::convert( val, (int)TempUnit::Kelvin, Prefs::temperature() );
+ QString strVal = KalziumUtils::localizedValue( newvalue, 6 );
+ switch (Prefs::temperature()) {
+ case 0: //Kelvin
+ v = i18n( "%1 is the temperature in Kelvin", "%1 K" ).arg( strVal );
+ break;
+ case 1://Kelvin to Celsius
+ v = i18n( "%1 is the temperature in Celsius", "%1 %2C" ).arg( strVal ).arg( QChar(0xB0) );
+ break;
+ case 2: // Kelvin to Fahrenheit
+ v = i18n( "%1 is the temperature in Fahrenheit", "%1 %2F" ).arg( strVal ).arg( QChar(0xB0) );
+ break;
+ case 3: // Kelvin to Rankine
+ v = i18n( "%1 is the temperature in Rankine", "%1 %2Ra" ).arg( strVal ).arg( QChar(0xB0) );
+ break;
+ case 4: // Kelvin to Reaumur
+ v = i18n( "%1 is the temperature in Reaumur", "%1 %2R" ).arg( strVal ).arg( QChar(0xB0) );
+ break;
+ }
+ }
+ }
+ else if ( type == EN ) //Electronegativity
+ {
+ val = electroneg();
+ if ( val <= 0 )
+ v = i18n( "Value not defined" );
+ else {
+ v = KalziumUtils::localizedValue( val, 6 );
+ }
+ }
+ else if ( type == EA ) //Electron affinity
+ {
+ val = electroaf();
+ if ( val == 0.0 )
+ v = i18n( "Value not defined" );
+ else
+ {
+ if ( Prefs::energies() == 0 )
+ {
+ v = i18n( "%1 kJ/mol" ).arg( KalziumUtils::localizedValue( val, 6 ) );
+ }
+ else // use electronvolt
+ {
+ val/=96.6;
+ v = i18n( "%1 eV" ).arg( KalziumUtils::localizedValue( val, 6 ) );
+ }
+ }
+ }
+ else if ( type == MASS ) // its a mass
+ {
+ val = mass();
+ if ( val <= 0 )
+ v = i18n( "Value unknown" );
+ else
+ v = i18n( "%1 u" ).arg( KalziumUtils::localizedValue( val, 6 ) );
+ }
+ else if ( type == DENSITY ) // its a density
+ {
+ val = density();
+
+ if ( val <= 0 )
+ v = i18n( "Value unknown" );
+ else
+ {
+ if ( boiling() < 295.0 && melting() < 295.0)//gasoline
+ {
+ v = i18n( "%1 g/L" ).arg( KalziumUtils::localizedValue( val, 6 ) );
+ }
+ else//liquid or solid
+ {
+ v = i18n( "%1 g/cm<sup>3</sup>" ).arg( KalziumUtils::localizedValue( val, 6 ));
+ }
+ }
+ }
+ else if ( type == DATE ) //its a date
+ {
+ val = date();
+ if ( val < 1600 )
+ {
+ v = i18n( "This element was known to ancient cultures" );
+ }
+ else
+ {
+ v = i18n( "This element was discovered in the year %1" ).arg( QString::number( val ) );
+ }
+ }
+
+ return v;
+}
+
+void Element::drawStateOfMatter( QPainter* p, double temp )
+{
+ //the height of a "line" inside an element
+ int h_small = 15; //the size for the small units like elementnumber
+
+ //The X-coordiante
+ int X = xPos();
+
+ //The Y-coordinate
+ int Y = yPos();
+
+ QColor color = currentColor( temp );
+
+ p->setPen( color );
+ p->fillRect( X, Y,ELEMENTSIZE,ELEMENTSIZE, color );
+
+ QString text;
+ QFont symbol_font = p->font();
+
+ symbol_font.setPointSize( 10 );
+ QFont f = p->font();
+ f.setPointSize( 9 );
+
+ p->setFont( f );
+
+ //top left
+ p->setPen( Qt::black );
+ text = KalziumUtils::localizedValue( KalziumUtils::strippedValue( mass( ) ), 6 );
+ p->drawText( X,Y ,ELEMENTSIZE,h_small,Qt::AlignCenter, text );
+
+ text = QString::number( number() );
+ p->drawText( X,Y+ELEMENTSIZE-h_small , ELEMENTSIZE, h_small,Qt::AlignCenter, text );
+
+ p->setFont( symbol_font );
+ p->drawText( X,Y, ELEMENTSIZE,ELEMENTSIZE,Qt::AlignCenter, symbol() );
+
+ //border
+ p->setPen( Qt::black );
+ p->drawRect( X, Y,ELEMENTSIZE+1,ELEMENTSIZE+1);
+}
+
+QColor Element::currentColor( const double temp )
+{
+ QColor color;
+
+ //take the colours for the given temperature
+ const double iButton_melting = melting();
+ const double iButton_boiling = boiling();
+
+ //If either the mp or bp is not known return
+ //This is to avoid undefined behaviour
+// if ( iButton_boiling <= 0.0 || iButton_melting <= 0.0 )
+// return Qt::lightGray;
+
+ if ( temp < iButton_melting )
+ { //the element is solid
+ color= Prefs::color_solid();
+ }
+ else if ( temp > iButton_melting &&
+ temp < iButton_boiling )
+ { //the element is liquid
+ color= Prefs::color_liquid();
+ }
+ else if ( temp > iButton_boiling && iButton_boiling > 0.0 )
+ { //the element is vaporous
+ color= Prefs::color_vapor();
+ }
+ else
+ color = Qt::lightGray;
+
+ return color;
+}
+
+
+void Element::drawGradient( QPainter* p, const QString& value, const QColor& c)
+{
+ //Set the elementColor to c to make the overviewwidget show
+ //the correct color
+ setElementColor( c );
+
+ //the height of a "line" inside an element
+ int h_small = 10; //the size for the small units like elementnumber
+
+ //The X-coordiante
+ int X = xPos();
+
+ //The Y-coordinate
+ int Y = yPos();
+
+ p->setPen( c );
+ p->fillRect( X, Y,ELEMENTSIZE,ELEMENTSIZE, c );
+
+ p->setPen( Qt::black );
+ QFont symbol_font = p->font();
+ QFont f = p->font();
+
+ f.setPointSize( KalziumUtils::maxSize(value, QRect( X,Y+ELEMENTSIZE-h_small, ELEMENTSIZE, h_small ),f, p ) );
+ p->setFont( f );
+
+ p->drawText( X,Y+ELEMENTSIZE-h_small , ELEMENTSIZE, h_small,Qt::AlignCenter, value );
+
+ const QRect rect = QRect( X,Y,ELEMENTSIZE-2,ELEMENTSIZE-10 );
+ int goodsize = KalziumUtils::maxSize( symbol(), rect, symbol_font, p );
+ symbol_font.setPointSize( goodsize );
+ p->setFont( symbol_font );
+ p->drawText( X+1,Y+5, ELEMENTSIZE-2,ELEMENTSIZE-10,Qt::AlignCenter, symbol() );
+
+ //border
+ p->setPen( Qt::black );
+ p->drawRect( X, Y,ELEMENTSIZE+1,ELEMENTSIZE+1);
+}
+
+void Element::drawGrayedOut( QPainter *p )
+{
+ //The X-coordiante
+ int X = xPos();
+
+ //The Y-coordinate
+ int Y = yPos();
+
+ p->fillRect( X, Y,ELEMENTSIZE,ELEMENTSIZE, Qt::lightGray );
+
+ p->setPen( Qt::darkGray );
+
+ QFont symbol_font = p->font();
+ const QRect rect = QRect( X,Y,ELEMENTSIZE-2,ELEMENTSIZE-10 );
+ int goodsize = KalziumUtils::maxSize( symbol(), rect, symbol_font, p );
+ symbol_font.setPointSize( goodsize );
+ p->setFont( symbol_font );
+ p->drawText( X+1,Y+5, ELEMENTSIZE-2,ELEMENTSIZE-10,Qt::AlignCenter, symbol() );
+
+ p->setPen( Qt::black );
+ p->drawRect( X, Y,ELEMENTSIZE+1,ELEMENTSIZE+1);
+}
+
+void Element::drawSelf( QPainter* p, bool simple, bool isCrystal )
+{
+ //the height of a "line" inside an element
+ int h_small = 12; //the size for the small units like elementnumber
+
+ //The X-coordiante
+ int X = xPos();
+
+ //The Y-coordinate
+ int Y = yPos();
+
+ p->setPen( elementColor() );
+ p->fillRect( X, Y,ELEMENTSIZE,ELEMENTSIZE, elementColor() );
+ p->setPen( Qt::black );
+
+ QString text;
+ QFont symbol_font = p->font();
+
+ const int max = ELEMENTSIZE-10;
+
+ const QRect rect = QRect( X,Y,ELEMENTSIZE-2,max );
+
+ int goodsize = KalziumUtils::maxSize( symbol(), rect, symbol_font, p );
+ symbol_font.setPointSize( goodsize );
+ p->setFont( symbol_font );
+
+ if ( !simple )
+ p->drawText( X+1,Y+5, ELEMENTSIZE-2,max,Qt::AlignCenter, symbol() );
+ else
+ p->drawText( X+1,Y+5, ELEMENTSIZE-2,max,Qt::AlignHCenter, symbol() );
+
+ QFont f = p->font();
+
+ QRect smallRect( X,Y ,ELEMENTSIZE-4,h_small );
+ f.setPointSize( KalziumUtils::maxSize( QString::number( number() ), smallRect, f, p ) );
+
+ p->setFont( f );
+
+ if ( !simple )
+ {//the user only wants a simple periodic table, don't weight the cell
+ QString text;
+ if ( isCrystal )
+ {
+ QString structure = crystalstructure();
+ /**
+ * hcp: hexagonal close packed
+ * fcc: face centered cubic
+ * krz/bcc body centered cubic// kubisch raumzentriert
+ * kdp: kubisch dicht gepackt
+ * hdp: hexagonal dicht gepackt
+ * ccp: cubic close packed // kubisch dichteste Kugelpackung
+ * d : diamond
+ * sc : simple cubic
+ * tet: tetragonal
+ * rh : rhombohedral
+ * or : orthorhombic
+ * mono: monoclinic
+ */
+ if ( structure == "own")
+ text = i18n( "this means, the element has its 'own' structur", "own" );
+ else if ( structure == "bcc" )
+ text = i18n( "Crystalsystem body centered cubic", "bcc" );
+ else if ( structure == "hdp" )
+ text = i18n( "Crystalsystem hexagonal dense packed", "hdp" );
+ else if ( structure == "ccp" )
+ text = i18n( "Crystalsystem cubic close packed", "ccp" );
+ }
+ else
+ text = KalziumUtils::localizedValue( KalziumUtils::strippedValue( mass( ) ), 6 );
+ p->drawText( X+2,Y ,ELEMENTSIZE-4 ,h_small,Qt::AlignCenter, text );
+ }
+
+ text = QString::number( number() );
+ p->drawText( X+2,Y+ELEMENTSIZE-h_small , ELEMENTSIZE-4, h_small,Qt::AlignCenter, text );
+
+ p->drawRect( X, Y,ELEMENTSIZE+1,ELEMENTSIZE+1);
+}
+
+/*!
+ This looks pretty evil and it is. The problem is that a PerodicTableView is pretty
+ irregular and you cannot "calculate" the position.
+ */
+void Element::setupXY()
+{
+ static const int posXRegular[111] = {1,18,
+ 1,2,13,14,15,16,17,18,
+ 1,2,13,14,15,16,17,18,
+ 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,
+ 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18, //Element 54 (Xe)
+ 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17, //Element 71 (Lu)
+ 4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,
+ 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17, //Element 71 (Lr)
+ 4,5,6,7,8,9,10,11};
+ static const int posYRegular[111] = {1,1,
+ 2,2, 2, 2, 2, 2, 2, 2,
+ 3,3, 3, 3, 3, 3, 3, 3,
+ 4,4,4,4,4,4,4,4,4, 4, 4, 4, 4, 4, 4, 4, 4, 4,
+ 5,5,5,5,5,5,5,5,5, 5, 5, 5, 5, 5, 5, 5, 5, 5, //Element 54 (Xe)
+ 6,6,6,8,8,8,8,8,8, 8, 8, 8, 8, 8, 8, 8, 8, //Element 71 (Lr)
+ 6,6,6,6,6,6, 6, 6, 6, 6, 6, 6, 6, 6, 6,
+ 7,7,7,9,9,9,9,9,9, 9, 9, 9, 9, 9, 9, 9, 9,
+ 7,7,7,7,7,7,7,7};
+
+ x = posXRegular[m_number-1];
+ y = posYRegular[m_number-1];
+}
+
+void Element::setRadius( RADIUSTYPE type, double value, const QString& name )
+{
+ switch ( type )
+ {
+ case ATOMIC:
+ m_RadiusAR = value;
+ break;
+ case IONIC:
+ m_RadiusIon = value;
+ m_ionvalue = name;
+ break;
+ case COVALENT:
+ m_RadiusCR = value;
+ break;
+ case VDW:
+ m_RadiusVDW = value;
+ break;
+ }
+}
+
+double Element::radius( RADIUSTYPE type )
+{
+ switch ( type )
+ {
+ case ATOMIC:
+ return m_RadiusAR;
+ break;
+ case IONIC:
+ return m_RadiusIon;
+ break;
+ case COVALENT:
+ return m_RadiusCR;
+ break;
+ case VDW:
+ return m_RadiusVDW;
+ break;
+ }
+ return 0.0;
+}
+
+int Element::xPos() const
+{
+ return ( x-1 )*ELEMENTSIZE;
+}
+
+int Element::yPos() const
+{
+ // mind the small gap over rare earth!
+ int tmp_y = ( y-1 )*ELEMENTSIZE + ELEMENTSIZE;
+
+ // 57=Lanthanum, 72=Hafnium, 89=Actinium & 104=Rutherfordium (i.e., if
+ // n_number is in rare earth's block)
+ if ( (m_number > 57 && m_number < 72) || (m_number > 89 && m_number < 104) )
+ tmp_y += ELEMENTSIZE/3;
+
+ return tmp_y;
+}
+
+QPoint Element::pos() const
+{
+ return QPoint( xPos(), yPos() );
+}
+
+QPoint Element::coords() const
+{
+ return QPoint( x, y );
+}
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