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265 lines
9.9 KiB
265 lines
9.9 KiB
/***************************************************************************
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* Copyright (C) 2005 by Carsten Niehaus *
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* cniehaus@kde.org *
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* *
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* This program is free software; you can redistribute it and/or modify *
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* it under the terms of the GNU General Public License as published by *
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* the Free Software Foundation; either version 2 of the License, or *
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* (at your option) any later version. *
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* *
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* This program is distributed in the hope that it will be useful, *
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* but WITHOUT ANY WARRANTY; without even the implied warranty of *
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
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* GNU General Public License for more details. *
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* *
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* You should have received a copy of the GNU General Public License *
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* along with this program; if not, write to the *
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* Free Software Foundation, Inc., *
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* 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. *
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***************************************************************************/
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#include "kalziumdataobject.h"
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#include "isotope.h"
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#include "spectrum.h"
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#include <tqdom.h>
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#include <tqfile.h>
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#include <klocale.h>
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#include <kdebug.h>
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#include <klocale.h>
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#include <kurl.h>
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#include <kstandarddirs.h>
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#include <kapplication.h>
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KalziumDataObject* KalziumDataObject::instance()
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{
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static KalziumDataObject kdo;
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return &kdo;
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}
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KalziumDataObject::KalziumDataObject()
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{
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TQDomDocument doc( "datadocument" );
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KURL url;
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url.setPath( locate("data", "kalzium/data/"));
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url.setFileName( "data.xml" );
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TQFile layoutFile( url.path() );
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if (!layoutFile.exists())
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{
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kdDebug() << "data.xml not found, exiting" << endl;
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kapp->exit(0);
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return;
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}
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if (!layoutFile.open(IO_ReadOnly))
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{
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kdDebug() << "data.xml IO-error" << endl;
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return;
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}
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// Check if the document is well-formed
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if (!doc.setContent(&layoutFile))
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{
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kdDebug() << "wrong xml" << endl;
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layoutFile.close();
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return;
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}
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layoutFile.close();
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ElementList = readData( doc );
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m_numOfElements = ElementList.count();
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}
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KalziumDataObject::~KalziumDataObject()
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{
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}
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Element* KalziumDataObject::element( int number )
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{
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// checking that we are requesting a valid element
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if ( ( number <= 0 ) || ( number > m_numOfElements ) )
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return 0;
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return *( ElementList.at( number-1 ) );
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}
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EList KalziumDataObject::readData( TQDomDocument &dataDocument )
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{
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EList list;
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TQDomNodeList elementNodes; //the list of all element
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TQDomElement domElement; //a single element
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//read in all elements
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elementNodes = dataDocument.elementsByTagName( "element" );
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const uint count = elementNodes.count();
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for ( uint i = 0; i < count; ++i )
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{//iterate through all elements
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domElement = ( const TQDomElement& ) elementNodes.item( i ).toElement();
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double mass = domElement.namedItem( "mass" ).toElement().text().toDouble();
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double en = domElement.namedItem( "electronegativity" ).toElement().text().toDouble();
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double ea = domElement.namedItem( "electronaffinity" ).toElement().text().toDouble();
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double mp = domElement.namedItem( "meltingpoint" ).toElement().text().toDouble();
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double bp = domElement.namedItem( "boilingpoint" ).toElement().text().toDouble();
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double density = domElement.namedItem( "density" ).toElement().text().toDouble();
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double covalent_radius = domElement.namedItem( "radius" ).namedItem( "covalent" ).toElement().text().toDouble();
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//van der Waals-Radius
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double vdw_radius = domElement.namedItem( "radius" ).namedItem( "vdw" ).toElement().text().toDouble();
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double atomic_radius = domElement.namedItem( "radius" ).namedItem( "atomic" ).toElement().text().toDouble();
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double ionic_radius = domElement.namedItem( "radius" ).namedItem( "ionic" ).toElement().text().toDouble();
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TQString ionic_charge = domElement.namedItem( "radius" ).namedItem( "ionic" ).toElement().attributeNode( "charge" ).value();
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int bio = domElement.namedItem( "biologicalmeaning" ).toElement().text().toInt();
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int radioactive = domElement.namedItem( "radioactive" ).toElement().text().toInt();
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int period = domElement.namedItem( "period" ).toElement().text().toInt();
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int artificial = domElement.namedItem( "artificial" ).toElement().text().toInt();
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int date = domElement.namedItem( "date" ).toElement().text().toInt();
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int number = domElement.namedItem( "number" ).toElement().text().toInt();
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int abundance = domElement.namedItem( "abundance" ).toElement().text().toInt();
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TQString scientist = domElement.namedItem( "date" ).toElement().attributeNode( "scientist" ).value();
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TQString crystal = domElement.namedItem( "crystalstructure" ).toElement().text();
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TQDomElement nameE = domElement.namedItem( "name" ).toElement();
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TQString name = nameE.text();
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TQString origin = i18n( nameE.attributeNode( "origin" ).value().utf8() );
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TQString block = domElement.namedItem( "block" ).toElement().text();
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TQString group = domElement.namedItem( "group" ).toElement().text();
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TQString family = domElement.namedItem( "family" ).toElement().text();
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TQString orbits = domElement.namedItem( "orbits" ).toElement().text();
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TQString symbol = domElement.namedItem( "symbol" ).toElement().text();
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TQString oxydation = domElement.namedItem( "oxydation" ).toElement().text();
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TQString acidicbehaviour = domElement.namedItem( "acidicbehaviour" ).toElement().text();
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TQDomNodeList elist = domElement.elementsByTagName( "energy" );
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TQValueList<double> ionlist;
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for( uint i = 0; i < elist.length(); i++ )
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{
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ionlist.append( elist.item( i ).toElement().text().toDouble() );
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}
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//now read in all the date for the isotopes
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TQDomNodeList isotopelist = domElement.elementsByTagName( "isotope" );
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TQValueList<Isotope*> isolist;
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for( uint i = 0; i < isotopelist.length(); i++ )
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{
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TQDomElement iso = isotopelist.item( i ).toElement();
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double halflife = iso.attributeNode( "halflife" ).value().toDouble();
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double weight = iso.attributeNode( "weight" ).value().toDouble();
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TQString format = iso.attributeNode( "halflifeformat" ).value();
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int neutrons = iso.attributeNode( "neutron" ).value().toInt();
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double percentage = iso.attributeNode( "percentage" ).value().toDouble();
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double alphapercentage = iso.attributeNode( "alphapercentage" ).value().toDouble();
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double betapluspercentage = iso.attributeNode( "betapluspercentage" ).value().toDouble();
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double betaminuspercentage = iso.attributeNode( "betaminuspercentage" ).value().toDouble();
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double ecpercentage = iso.attributeNode( "ecpercentage" ).value().toDouble();
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double alphadecay = iso.attributeNode( "alphadecay" ).value().toDouble();
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double betaplusdecay = iso.attributeNode( "betaplusdecay" ).value().toDouble();
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double betaminusdecay = iso.attributeNode( "betaminusdecay" ).value().toDouble();
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double ecdecay = iso.attributeNode( "ecdecay" ).value().toDouble();
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TQString spin = iso.attributeNode( "spin" ).value();
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TQString magmoment = iso.attributeNode( "magmoment" ).value();
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Isotope *isotope = new Isotope( neutrons,
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number,
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percentage,
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weight,
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halflife,
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format,
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alphadecay,
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betaplusdecay,
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betaminusdecay,
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ecdecay,
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alphapercentage,
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betapluspercentage,
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betaminuspercentage,
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ecpercentage,
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spin,
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magmoment );
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isolist.append( isotope );
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}
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TQDomNodeList spectrumList = domElement.namedItem( "spectra" ).toElement().elementsByTagName( "spectrum" );
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Element *e = new Element();
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e->setDate(date);
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e->setBiologicalMeaning(bio);
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e->setNumber( number );
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e->setName(i18n(name.utf8()));
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e->setRadius( Element::ATOMIC, atomic_radius );
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e->setRadius( Element::IONIC, ionic_radius, ionic_charge );
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e->setRadius( Element::COVALENT, covalent_radius );
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e->setRadius( Element::VDW, vdw_radius );
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e->setAbundance( abundance );
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if ( artificial == 1 )
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e->setArtificial();
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if ( radioactive == 1 )
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e->setRadioactive();
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e->setScientist(scientist);
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e->setPeriod( period );
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e->setCrysatalstructure( crystal );
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e->setOrigin(origin);
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e->setBlock(block);
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e->setGroup(group);
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e->setFamily(family);
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e->setOrbits(orbits);
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e->setSymbol(symbol);
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e->setOxydation(oxydation);
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e->setAcidicbehaviour(acidicbehaviour);
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e->setIonisationList( ionlist );
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e->setIsotopeList( isolist );
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e->setMass( mass );
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e->setEN( en );
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e->setEA( ea );
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e->setMeltingpoint( mp );
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e->setBoilingpoint( bp );
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e->setDensity( density );
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e->setupXY();
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Spectrum *spectrum = new Spectrum();
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bool spectrum_temp = false;
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if ( spectrumList.length() > 0 )
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spectrum_temp = true;
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for( uint i = 0; i < spectrumList.length(); i++ )
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{
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Spectrum::band b;
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TQDomElement spec = spectrumList.item( i ).toElement();
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b.intensity = spec.attributeNode( "intensity" ).value().toInt();
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b.wavelength = spec.attributeNode( "wavelength" ).value().toDouble()/10.0;
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b.aki = spec.attributeNode( "aki" ).value().toDouble();
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b.energy1 = spec.attributeNode( "energy1" ).value().toDouble();
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b.energy2 = spec.attributeNode( "energy2" ).value().toDouble();
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b.electronconfig1 = spec.attributeNode( "electronconfig1" ).value();
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b.electronconfig2 = spec.attributeNode( "electronconfig1" ).value();
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b.term1 = spec.attributeNode( "term1" ).value();
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b.term2 = spec.attributeNode( "term2" ).value();
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b.J1 = spec.attributeNode( "J1" ).value();
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b.J2 = spec.attributeNode( "J2" ).value();
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spectrum->addBand( b );
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}
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if ( spectrum_temp ) //if no spectrumdata are found don't use this object
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e->setSpectrum( spectrum );
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e->setHasSepctrum( spectrum_temp );
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list.append( e );
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coordinate point; point.x = e->x; point.y = e->y;
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CoordinateList.append( point );
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}
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return list;
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}
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