--- /dev/null
+/***************************************************************************
+ * Copyright (C) 2003 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., *
+ * 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. *
+ ***************************************************************************/
+#include "element.h"
+#include "prefs.h"
+#include <qregexp.h>
+#include <kdebug.h>
+#include <klocale.h>
+
+Element::Element( int num )
+{
+ m_number = num;
+
+ /*
+ * this object is static because this reduces the access to the file
+ * by 90% (strace counts 16 calls instead of 116 )
+ */
+ static KSimpleConfig config ( locate( "data", "kalzium/kalziumrc" ) );
+
+ if ( config.hasGroup( QString::number( num ) ) )
+
+ config.setGroup( QString::number( num ) );
+ m_name=config.readEntry( "Name", "Unknown" );
+ m_symbol=config.readEntry( "Symbol", "Unknown" );
+ m_weight=config.readDoubleNumEntry( "Weight",0.0 );
+
+ m_oxstage=config.readEntry( "Ox","0" );
+ m_acidbeh=config.readEntry( "acidbeh","0" );
+ m_block=config.readEntry( "Block","s" );
+ m_EN=config.readDoubleNumEntry( "EN", -1 );
+ m_MP=config.readDoubleNumEntry( "MP", -1 );
+ m_IE=config.readDoubleNumEntry( "IE", -1 );
+ m_IE2=config.readDoubleNumEntry( "IE2", -1 );
+ m_AR=config.readDoubleNumEntry( "AR", -1 );
+ m_BP=config.readDoubleNumEntry( "BP", -1 );
+ m_Density=config.readDoubleNumEntry( "Density", -1 );
+ m_group=config.readEntry( "Group","1" );
+ m_orbits=config.readEntry( "Orbits","0" );
+ m_biological=config.readNumEntry( "biological" , -1 );
+ m_az=config.readNumEntry( "az",-1 );
+ m_date=config.readNumEntry( "date",-1 );
+
+ setupXY();
+}
+
+QString Element::parsedOrbits()
+{
+ 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::meanweight()
+{
+ return m_weight/m_number;
+}
+
+const QString Element::adjustUnits( double val, const int type )
+{
+ QString v = QString::null;
+
+ if ( type == 1 ) // convert an energy
+ {
+ if ( val == -1 )
+ v = i18n( "Value unknown" );
+ else {
+ if ( Prefs::units() == 0 )
+ {
+ val*=96.6;
+ v = QString::number( val );
+ v.append( "kj/mol" );
+ }
+ else // use electronvolt
+ {
+ v = QString::number( val );
+ v.append( "eV" );
+ }
+ }
+ }
+ else if ( type == 0 ) // convert a temperature
+ {
+ if ( Prefs::temperature() == 0 )
+ {
+ val+=272.25;
+ v = QString::number( val );
+ v.append( "°C" );
+ }
+ else // use Kelvin
+ {
+ v = QString::number( val );
+ v.append( "K" );
+ }
+ }
+ else if ( type == 2 ) // its a lenght
+ {
+ v = QString::number( val );
+ v.append( " pm" );
+ }
+ else if ( type == 3 ) // its a weight
+ {
+ v = QString::number( val );
+ v.append( " u" );
+ }
+ else if ( type == 4 ) // its a density
+ {
+ v = QString::number( val );
+ v.append( " g/m<sup>3</sup>" );
+ }
+ else if ( type == 5 ) //its a date
+ {
+ if ( val < 1600 )
+ {
+ v = i18n( "This element has been know to ancient cultures" );
+ }
+ else
+ {
+ v = i18n( "This element was discovered in the year %1" ).arg( QString::number( val ) );
+ }
+ }
+ else if ( type == 6 ) //its a electronegativity
+ {
+ if ( Prefs::electronegativity() == 0 ) //EN2
+ {
+ v = QString::number( val );
+ kdDebug() << "EN2" << endl;
+ }
+ if ( Prefs::electronegativity() == 1 ) //EN3
+ {
+ v = QString::number( val );
+ kdDebug() << "EN3" << endl;
+ }
+ if ( Prefs::electronegativity() == 2 ) //Pauling
+ {
+ v = QString::number( val );
+ kdDebug() << "Pauling" << endl;
+ }
+ }
+
+ return v;
+}
+
+/*!
+ \fn Element::setupXY()
+ This looks pretty evil and it is. The problem is that a PSE is pretty
+ irregular and you cannot "calculate" the position. This means that
+ every type of PSE need such a complicated list of x/y-pairs...
+ */
+void Element::setupXY()
+{
+ static const int posXRegular[110] = {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};
+ static const int posYRegular[110] = {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};
+
+
+static const int posXSimplified[110] = {
+ 1,8,
+ 1,2,3,4,5,6,7,8,
+ 1,2,
+ 3,4,5,6,7,8,
+ 1,2,
+ 0,0,0,0,0,0,0,0,0,0, //dummy
+
+ 3,4,5,6,7,8,//36
+ 1,2,
+ 0,0,0,0,0,0,0,0,0,0, //dummy
+ 3,4,5,6,7,8,
+ 1,2,//56
+ 0,0,0,0,0,0,0,0,0,0, //dummy 66
+ 0,0,0,0,0,0,0,0,0,0, //dummy 76
+ 0,0,0,0, //dummy 80
+ 3,4,5,6,7,8,
+ 1,2};
+
+
+static const int posYSimplified[110] = {
+ 1,1,
+ 2,2,2,2,2,2,2,2,
+ 3,3,
+ 3,3,3,3,3,3,
+ 4,4,
+ 0,0,0,0,0,0,0,0,0,0, //dummy
+
+ 4,4,4,4,4,4,//36
+ 5,5,
+ 0,0,0,0,0,0,0,0,0,0, //dummy
+ 5,5,5,5,5,5,
+ 6,6,
+ 0,0,0,0,0,0,0,0,0,0, //dummy
+ 0,0,0,0,0,0,0,0,0,0, //dummy
+ 0,0,0,0, //dummy 80
+ 6,6,6,6,6,6,
+ 7,7};
+
+ x = posXRegular[m_number-1];
+ y = posYRegular[m_number-1];
+
+
+ s_y = posYSimplified[m_number-1];
+ s_x = posXSimplified[m_number-1];
+}
+
+KalziumDataObject::KalziumDataObject()
+{
+ for( int i = 1 ; i < 111 ; ++i )
+ {
+ ElementList.append( new Element( i ) );
+ }
+}
+
+KalziumDataObject::~KalziumDataObject()
+{}
+
--- /dev/null
+/***************************************************************************
+ * Copyright (C) 2003 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., *
+ * 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. *
+ ***************************************************************************/
+#ifndef ELEMENT_H
+#define ELEMENT_H
+
+#include <qstring.h>
+#include <ksimpleconfig.h>
+#include <kstandarddirs.h>
+#include <qptrlist.h>
+
+class Element;
+
+typedef QValueList<Element*> EList;
+
+class KalziumDataObject
+{
+ public:
+ KalziumDataObject();
+ ~KalziumDataObject();
+
+ EList ElementList;
+
+};
+
+/**
+ * In this class all information available are stored. This means that
+ * both the chemical date and the data about the position are stored
+ * in this class.
+ * @short This class is the represention of a chemical element
+ * @author Carsten Niehaus
+*/
+class Element{
+ public:
+ Element( int );
+ ~Element();
+
+ /**
+ * @return the number of the element
+ */
+ int number() const {return m_number;}
+ /**
+ * @return the date of discovery of the element
+ */
+ int date() const { return m_date; }
+ /**
+ * @return the importance of the element for biological
+ * systems.
+ * @li 0: blah
+ * @li 1: blub
+ * @li 2: blub
+ * @li 3: blub
+ * @li 4: blub
+ * @li 5: blub
+ * @li 6: blub
+ */
+ int biological() const {return m_biological;}
+ /**
+ * @return the condition of aggrgation of the element at
+ * room temperature. 0 means solid, 1 means liquid, 2 means vapor
+ */
+ int az() const {return m_az;}
+
+ /**
+ * @return the symbol of the element
+ */
+ QString symbol() const {return m_symbol;}
+ /**
+ * @return the name of the element
+ */
+ QString elname() const {return m_name;}
+ /**
+ * @return the chemical block (s, p, d, f) of the element
+ */
+ QString block() const {return m_block;}
+ /**
+ * @return the group of the element
+ */
+ QString group() const {return m_group;}
+ /**
+ * @return the acidic behaviour of the element
+ */
+ QString acidicbeh() const {return m_acidbeh;}
+ /**
+ * @return the oxydationstages of the element
+ */
+ QString oxstage() const { return m_oxstage; }
+ /**
+ * @return the orbits of the element. The QString is already
+ * parsed so that the numbers are superscripts and the first
+ * block is bold.
+ */
+ QString parsedOrbits();
+
+//XXX check if its really kelvin!!!
+
+ /**
+ * @return the boiling point of the element in Kelvin
+ */
+ double boiling() const {return m_BP;}
+ /**
+ * @return the melting point of the element in Kelvin
+ */
+ double melting() const {return m_MP;}
+ /**
+ * @return the electronegativity of the element in the
+ * Pauling-scale
+ */
+ double electroneg() const {return m_EN;}
+ /**
+ * @return the atomic weight of the element in units
+ */
+ double weight() const {return m_weight;}
+ /**
+ * @return the density of the element in gramm per mol
+ */
+ double density() const {return m_Density;}
+ /**
+ * @return the radius of the element in picometers
+ */
+ double radius() const {return m_AR;}
+ /**
+ * @return the of the element
+ */
+
+ //XXX add the rest
+ double ie() const {return m_IE;}
+ /**
+ * @return the of the element
+ */
+ double ie2() const {return m_IE2;}
+ /**
+ * @return the of the element
+ */
+ double meanweight();
+
+ int x, y; //for the RegularPSE
+ int s_x, s_y; //for the SimplifiedPSE
+
+ /**
+ * @return the of the element
+ */
+ static const QString adjustUnits( double val, const int type );
+
+ private:
+ void setupXY();
+
+ double m_weight,
+ m_MP,
+ m_BP,
+ m_EN,
+ m_Density,
+ m_IE,
+ m_IE2,
+ m_AR;
+
+ int m_number,
+ m_date,
+ m_az,
+ m_biological;
+
+ QString m_symbol,
+ m_name,
+ m_oxstage,
+ m_block,
+ m_group,
+ m_acidbeh,
+ m_orbits;
+};
+
+
+#endif
GIT / libqmvoc.git / commitdiff