[Echempp-devel] GUI/Windows/Qt/EChem++/Model Makefile.am, 1.43, 1.44 batchExperimentDialog.cpp, 1.1
Status: Beta
Brought to you by:
berndspeiser
Menu
▾
▴
[Echempp-devel] GUI/Windows/Qt/EChem++/Model Makefile.am, 1.43, 1.44 batchExperimentDialog.cpp, 1.1, 1.2 equilibriumDialog.cpp, 1.32, 1.33 equilibriumDialog.hpp, 1.20, 1.21 experimentDialog.cpp, 1.15, 1.16 experimentDialog.hpp, 1.7, 1.8 mechanismDialog.cpp, 1.28, 1.29 mechanismDialog.hpp, 1.18, 1.19 mediator.cpp, 1.137, 1.138 mediator.hpp, 1.41, 1.42 modelMainWindow.cpp, 1.59, 1.60 modelMainWindow.hpp, 1.34, 1.35 modelParametersDialog.cpp, 1.84, 1.85 modelParametersDialog.hpp, 1.52, 1.53 modelPlotWidget.cpp, 1.59, 1.60 modelPlotWidget.hpp, 1.36, 1.37 scalingDialog.cpp, 1.17, 1.18 scalingDialog.hpp, 1.14, 1.15 solverDialog.cpp, 1.88, 1.89 solverDialog.hpp, 1.45, 1.46 svmDataDialog.cpp, 1.1, 1.2
Update of /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model In directory sc8-pr-cvs17.sourceforge.net:/tmp/cvs-serv26240/GUI/Windows/Qt/EChem++/Model Modified Files: Makefile.am batchExperimentDialog.cpp equilibriumDialog.cpp equilibriumDialog.hpp experimentDialog.cpp experimentDialog.hpp mechanismDialog.cpp mechanismDialog.hpp mediator.cpp mediator.hpp modelMainWindow.cpp modelMainWindow.hpp modelParametersDialog.cpp modelParametersDialog.hpp modelPlotWidget.cpp modelPlotWidget.hpp scalingDialog.cpp scalingDialog.hpp solverDialog.cpp solverDialog.hpp svmDataDialog.cpp Log Message: Removed obsolete serialization code and old supply() functions. There should be no more ref. to TinyXML any more. Index: modelPlotWidget.hpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/modelPlotWidget.hpp,v retrieving revision 1.36 retrieving revision 1.37 diff -C2 -d -r1.36 -r1.37 *** modelPlotWidget.hpp 3 Mar 2007 19:34:59 -0000 1.36 --- modelPlotWidget.hpp 22 Dec 2007 15:53:16 -0000 1.37 *************** *** 249,253 **** const std::string& type ); ! void saveActiveData( BSUtilities::xmlw::XmlStream& xml ); void removePlot( uint_t pos ); --- 249,253 ---- const std::string& type ); ! void saveActiveData( const QString& fileName ); void removePlot( uint_t pos ); Index: equilibriumDialog.hpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/equilibriumDialog.hpp,v retrieving revision 1.20 retrieving revision 1.21 diff -C2 -d -r1.20 -r1.21 *** equilibriumDialog.hpp 19 Dec 2007 11:52:45 -0000 1.20 --- equilibriumDialog.hpp 22 Dec 2007 15:53:16 -0000 1.21 *************** *** 36,41 **** #include "Model/guiTypes.hpp" - #include "xmlwriter.h" - #include <qprogressdialog.h> #include <qlineedit.h> --- 36,39 ---- *************** *** 63,68 **** void supply(); - void supply( const QDomElement& dialog ); - void save( BSUtilities::xmlw::XmlStream& xml ); void setReactionNetwork( ecco::ReactionNetwork* const net ); --- 61,64 ---- Index: scalingDialog.hpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/scalingDialog.hpp,v retrieving revision 1.14 retrieving revision 1.15 diff -C2 -d -r1.14 -r1.15 *** scalingDialog.hpp 25 Mar 2006 10:40:32 -0000 1.14 --- scalingDialog.hpp 22 Dec 2007 15:53:16 -0000 1.15 *************** *** 37,43 **** #include "Ecco/reactionNetwork.hpp" - #include "xmlwriter.h" - #include <qdom.h> - #include <vector> --- 37,40 ---- *************** *** 55,64 **** ~ScalingDialog(); - //! - void supply( const QDomElement& dialog ); - - //! - void save( BSUtilities::xmlw::XmlStream& xml); - //! use "PC" for potential controlled or "CC" fo current controlled void setTechnique( const std::string& tech ); --- 52,55 ---- *************** *** 89,95 **** private: - //! - void setConcentrationTolerances( const QDomElement& root ); - //! index = row index QMemArray<int> _concRows; --- 80,83 ---- Index: mediator.hpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/mediator.hpp,v retrieving revision 1.41 retrieving revision 1.42 diff -C2 -d -r1.41 -r1.42 *** mediator.hpp 19 Dec 2007 11:52:48 -0000 1.41 --- mediator.hpp 22 Dec 2007 15:53:16 -0000 1.42 *************** *** 86,92 **** void supply(); - void readProjectFile( const QString& fileName ); - void writeProjectFile( const QString& fileName ); - void writeDataFile( const QString& fileName ); --- 86,89 ---- Index: Makefile.am =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/Makefile.am,v retrieving revision 1.43 retrieving revision 1.44 diff -C2 -d -r1.43 -r1.44 *** Makefile.am 19 Dec 2007 11:51:20 -0000 1.43 --- Makefile.am 22 Dec 2007 15:53:16 -0000 1.44 *************** *** 289,293 **** # in a similar way, -Werror should later be re-introduced here; it has to be deleted because # of `deprecated' warnings generated by vtk 5.0 ! ModSim_CXXFLAGS = -DTIXML_USE_STL $(CXXFLAGS) $(QT_CXXFLAGS) -Wall -pedantic-errors\ -Wno-non-virtual-dtor -Wno-deprecated -Wno-long-long -Wno-strict-aliasing --- 289,293 ---- # in a similar way, -Werror should later be re-introduced here; it has to be deleted because # of `deprecated' warnings generated by vtk 5.0 ! ModSim_CXXFLAGS = $(CXXFLAGS) $(QT_CXXFLAGS) -Wall -pedantic-errors\ -Wno-non-virtual-dtor -Wno-deprecated -Wno-long-long -Wno-strict-aliasing Index: scalingDialog.cpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/scalingDialog.cpp,v retrieving revision 1.17 retrieving revision 1.18 diff -C2 -d -r1.17 -r1.18 *** scalingDialog.cpp 26 Mar 2007 17:05:32 -0000 1.17 --- scalingDialog.cpp 22 Dec 2007 15:53:16 -0000 1.18 *************** *** 231,427 **** } - void - ScalingDialog::save( BSUtilities::xmlw::XmlStream& xml ) - { - // <scaling_dialog> - // <concentration rows="3"> - // <cd> - // <name>A</name> - // <ATOL>1.0</ATOL> - // <RTOL>1.0</RTOL> - // </cd> - // <cd> - // <name>B</name> - // <ATOL>1.0</ATOL> - // <RTOL>1.0</RTOL> - // </cd> - // <cd> - // <name>C</name> - // <ATOL>1.0</ATOL> - // <RTOL>1.0</RTOL> - // </cd> - // </concentration> - // <response type="Current" ATOL="..." RTOL="..."> - // </response> - // </scaling_dialog> - - xml << BSUtilities::xmlw::tag("scaling_dialog") - - << BSUtilities::xmlw::tag("concentration") - << BSUtilities::xmlw::attr("rows") << _concTable->numRows(); - - int i=0; - while( i < _concTable->numRows() ) - { - xml << BSUtilities::xmlw::tag("cd") - - << BSUtilities::xmlw::tag("name") - << BSUtilities::xmlw::chardata() << _concTable->verticalHeader()->label(i).ascii() - << BSUtilities::xmlw::endtag("name") - - << BSUtilities::xmlw::tag("ATOL") - << BSUtilities::xmlw::chardata() << _concTable->text(i,0).ascii() - << BSUtilities::xmlw::endtag("ATOL") - - << BSUtilities::xmlw::tag("RTOL") - << BSUtilities::xmlw::chardata() << _concTable->text(i,1).ascii() - << BSUtilities::xmlw::endtag("RTOL") - - << BSUtilities::xmlw::endtag("cd"); - - ++i; - } - xml << BSUtilities::xmlw::endtag("concentration"); - - xml << BSUtilities::xmlw::tag("response") - << BSUtilities::xmlw::attr("type") << _responseGroup->title().ascii() - << BSUtilities::xmlw::attr("ATOL") << _resATOLEdit->text().ascii() - << BSUtilities::xmlw::attr("RTOL") << _resRTOLEdit->text().ascii() - - << BSUtilities::xmlw::endtag("response"); - - xml << BSUtilities::xmlw::endtag("scaling_dialog"); - - } - - void - ScalingDialog::supply( const QDomElement& dialog ) - { - if( !(dialog.nodeName() == "scaling_dialog") ) - { - QMessageBox::critical( 0, - QObject::tr( "Critical Error" ), - QObject::tr( "No scaling_dialog node given to ScalingDialog::supply()" ) ); - return; - } - - QDomNode node = dialog.firstChild(); - while( !node.isNull() ) - { - if( node.isElement() & (node.nodeName() == "concentration") ) - { - QDomElement conc = node.toElement(); - QString rows = conc.attribute("rows"); - int N = rows.toInt(); - - _concTable->removeRows( _concRows ); - _concRows.resize(N); - _rowCounter = 0; - this->setConcentrationTolerances( conc ); - } - else if( node.isElement() & (node.nodeName() == "response") ) - { - QDomElement resp = node.toElement(); - - QString type = resp.attribute("type"); - QString ATOL = resp.attribute("ATOL"); - QString RTOL = resp.attribute("RTOL"); - - _responseGroup->setTitle( type ); - _resATOLEdit->setText( ATOL ); - _resRTOLEdit->setText( RTOL ); - - bool ok = false; - double value = _resATOLEdit->text().toDouble(&ok); - if( ok ) - { - _resATOL = value; - } - else - { - QMessageBox::critical( 0, "Critical Error", - "XML error in ScalingDialog::supply()!", - QMessageBox::Ok, - QMessageBox::NoButton, - QMessageBox::NoButton ); - } - - ok = false; - value = _resRTOLEdit->text().toDouble(&ok); - if( ok ) - { - _resRTOL = value; - } - else - { - QMessageBox::critical( 0, "Critical Error", - "XML error in ScalingDialog::supply()!", - QMessageBox::Ok, - QMessageBox::NoButton, - QMessageBox::NoButton ); - } - - - } - - node = node.nextSibling(); - } - } - - void - ScalingDialog::setConcentrationTolerances( const QDomElement& root ) - { - QDomNode node = root.firstChild(); - while( !node.isNull() ) - { - if( node.nodeName() == "cd" ) - { - // get name - QDomNodeList childs = node.childNodes(); - uint i = 0; - for(;i<childs.length();++i) - { - QDomNode entry = childs.item(i); - if( entry.isElement() & (entry.nodeName() == "name") ) - { - QDomElement name = entry.toElement(); - QString text = name.text(); - if( text.find("\n") != -1 ) - { - text.remove("\n"); - } - _concTable->insertRows(_rowCounter,1); - _concTable->verticalHeader()->setLabel(_rowCounter,text); - } - else if( entry.isElement() & (entry.nodeName() == "ATOL") ) - { - QDomElement ATOL = entry.toElement(); - QString text = ATOL.text(); - if( text.find("\n") != -1 ) - { - text.remove("\n"); - } - _concTable->setText(_rowCounter,0,text); - } - else if( entry.isElement() & (entry.nodeName() == "RTOL") ) - { - QDomElement RTOL = entry.toElement(); - QString text = RTOL.text(); - if( text.find("\n") != -1 ) - { - text.remove("\n"); - } - _concTable->setText(_rowCounter,1,text); - } - - } - ++_rowCounter; - } - node = node.nextSibling(); - } - } - - - } // namespace Model } // namespace GUI --- 231,234 ---- Index: svmDataDialog.cpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/svmDataDialog.cpp,v retrieving revision 1.1 retrieving revision 1.2 diff -C2 -d -r1.1 -r1.2 *** svmDataDialog.cpp 19 Dec 2007 11:56:24 -0000 1.1 --- svmDataDialog.cpp 22 Dec 2007 15:53:16 -0000 1.2 *************** *** 323,346 **** // define class labels experiment::ConditionDataModSim* cond_data = mainWindow->getActiveConditionData(); ! if(cond_data->khs[0] == 10000 && ! cond_data->homForwardRateConstants[1] == 0) // E { labels.push_back(1); std::cout << "label = 1 " << std::endl; } ! if(cond_data->khs[0] != 10000 && ! cond_data->homForwardRateConstants[1] == 0) // Eqr { labels.push_back(2); std::cout << "label = 2 " << std::endl; } ! if(cond_data->khs[0] == 10000 && ! cond_data->homForwardRateConstants[1] != 0) // EC { labels.push_back(3); std::cout << "label = 3 " << std::endl; } ! if(cond_data->khs[0] != 10000 && ! cond_data->homForwardRateConstants[1] != 0) // EqrC { labels.push_back(4); --- 323,346 ---- // define class labels experiment::ConditionDataModSim* cond_data = mainWindow->getActiveConditionData(); ! if(cond_data->mpc.khs[0] == 10000 && ! cond_data->mpc.homForwardRateConstants[1] == 0) // E { labels.push_back(1); std::cout << "label = 1 " << std::endl; } ! if(cond_data->mpc.khs[0] != 10000 && ! cond_data->mpc.homForwardRateConstants[1] == 0) // Eqr { labels.push_back(2); std::cout << "label = 2 " << std::endl; } ! if(cond_data->mpc.khs[0] == 10000 && ! cond_data->mpc.homForwardRateConstants[1] != 0) // EC { labels.push_back(3); std::cout << "label = 3 " << std::endl; } ! if(cond_data->mpc.khs[0] != 10000 && ! cond_data->mpc.homForwardRateConstants[1] != 0) // EqrC { labels.push_back(4); Index: modelPlotWidget.cpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/modelPlotWidget.cpp,v retrieving revision 1.59 retrieving revision 1.60 diff -C2 -d -r1.59 -r1.60 *** modelPlotWidget.cpp 25 Mar 2007 17:45:48 -0000 1.59 --- modelPlotWidget.cpp 22 Dec 2007 15:53:16 -0000 1.60 *************** *** 460,468 **** void ! ModelPlotWidget::saveActiveData( BSUtilities::xmlw::XmlStream& xml ) { ! // std::cout << "ModelPlotWidget::saveActiveData()" << std::endl; ! ! xml << BSUtilities::xmlw::tag("model_plot_widget"); try --- 460,466 ---- void ! ModelPlotWidget::saveActiveData( const QString& fileName ) { ! // std::cout << "ModelPlotWidget::saveActiveData()" << std::endl; try *************** *** 475,591 **** VtkGraphs* graph = _page->getGraph(_activeGraph->row,_activeGraph->col); int dim = graph->dimension(); if( dim == 2 ) - { - // QTextStream outStream( outFile ); - - VtkAxisSystem<2>* axisSystem = dynamic_cast<VtkGraph<2>* >(graph)->getAxisSystem(); - std::vector<VtkAxisGroup<2>* > axisGroups = axisSystem->getAxisGroups(); - std::vector<VtkCurve<2>* > curves = axisGroups[0]->getCurves(); - - std::vector<VtkAxis* > axes = axisGroups[0]->getAxes(); - std::string xAxisUnit = axes[0]->getUnit(); - std::string yAxisUnit = axes[1]->getUnit(); - - std::vector<VtkCurve<2>*>::const_iterator p = curves.begin(); - uint_t i=0; - uint_t j=0; - std::vector<std::vector<double> > data; - - xml << BSUtilities::xmlw::tag("data") - - << BSUtilities::xmlw::attr("x_unit") << xAxisUnit - - << BSUtilities::xmlw::attr("y_unit") << yAxisUnit; - - for(;p!=curves.end();++p) { ! (*p)->getValues(data); ! xml << BSUtilities::xmlw::tag("curve") ! ! << BSUtilities::xmlw::attr("ID") << (*p)->getIdentifier() ! ! << BSUtilities::xmlw::attr("size") << data.size() ! ! << BSUtilities::xmlw::chardata() << "<![CDATA[" << "\n"; ! for(i=0;i<data.size();++i) ! { ! for(j=0;j<data[i].size();++j) { ! xml << data[i][j] << " "; } - xml << "\n"; - } - xml << "]]>"; - - xml << BSUtilities::xmlw::endtag("curve"); - - } - - xml << BSUtilities::xmlw::endtag("data"); ! } else if( dim == 3 ) ! { ! // QTextStream outStream( outFile ); ! ! VtkAxisSystem<3>* axisSystem = dynamic_cast<VtkGraph<3>* >(graph)->getAxisSystem(); ! std::vector<VtkAxisGroup<3>* > axisGroups = axisSystem->getAxisGroups(); ! ! std::vector<VtkAxis* > axes = axisGroups[0]->getAxes(); ! std::string xAxisUnit = axes[0]->getUnit(); ! std::string yAxisUnit = axes[1]->getUnit(); ! std::string zAxisUnit = axes[2]->getUnit(); ! std::vector<VtkCurve<3>* > curves = axisGroups[0]->getCurves(); ! std::vector<VtkCurve<3>*>::const_iterator p = curves.begin(); ! uint_t i=0; ! uint_t j=0; ! std::vector<std::vector<double> > data; ! ! xml << BSUtilities::xmlw::tag("data") ! ! << BSUtilities::xmlw::attr("x_unit") << xAxisUnit ! ! << BSUtilities::xmlw::attr("y_unit") << yAxisUnit ! ! << BSUtilities::xmlw::attr("z_unit") << zAxisUnit ! ! << BSUtilities::xmlw::chardata() << "<![CDATA[" << "\n"; ! ! for(;p!=curves.end();++p) ! { ! (*p)->getValues(data); ! xml << "Curve Id:" << (*p)->getIdentifier() << "\n"; ! ! for(i=0;i<data.size();++i) ! { ! for(j=0;j<data[i].size();++j) { ! xml << data[i][j] << " "; } - xml << "\n"; - } } ! ! xml << "]]>" ! ! << BSUtilities::xmlw::endtag("data"); ! ! } } catch( VisualizationError& error ) ! { ! QMessageBox::warning( 0, "Visualization Error", ! error.message().c_str(), ! QMessageBox::Ok, ! QMessageBox::NoButton, ! QMessageBox::NoButton ); ! } ! ! ! xml << BSUtilities::xmlw::endtag("model_plot_widget"); } --- 473,544 ---- VtkGraphs* graph = _page->getGraph(_activeGraph->row,_activeGraph->col); int dim = graph->dimension(); + + experiment::ModelPlotWidgetData mpwd; if( dim == 2 ) { ! VtkAxisSystem<2>* axisSystem = dynamic_cast<VtkGraph<2>* >(graph)->getAxisSystem(); ! std::vector<VtkAxisGroup<2>* > axisGroups = axisSystem->getAxisGroups(); ! std::vector<VtkCurve<2>* > curves = axisGroups[0]->getCurves(); ! std::vector<VtkCurve<2>*>::const_iterator p = curves.begin(); ! std::vector<VtkAxis* > axes = axisGroups[0]->getAxes(); ! mpwd.x_unit = axes[0]->getUnit(); ! mpwd.x_unit = axes[1]->getUnit(); ! mpwd.z_unit = "none"; ! for(;p!=curves.end();++p) { ! (*p)->getValues(mpwd.data); ! mpwd.ids.push_back((*p)->getIdentifier()); } ! } else if( dim == 3 ) ! { ! VtkAxisSystem<3>* axisSystem = dynamic_cast<VtkGraph<3>* >(graph)->getAxisSystem(); ! std::vector<VtkAxisGroup<3>* > axisGroups = axisSystem->getAxisGroups(); ! std::vector<VtkCurve<3>* > curves = axisGroups[0]->getCurves(); ! std::vector<VtkCurve<3>*>::const_iterator p = curves.begin(); + std::vector<VtkAxis* > axes = axisGroups[0]->getAxes(); + mpwd.x_unit = axes[0]->getUnit(); + mpwd.y_unit = axes[1]->getUnit(); + mpwd.z_unit = axes[2]->getUnit(); ! for(;p!=curves.end();++p) { ! (*p)->getValues(mpwd.data); ! mpwd.ids.push_back((*p)->getIdentifier()); } } ! ! std::ofstream ofs_xml(fileName.ascii()); ! if(!ofs_xml) ! { ! QMessageBox::warning( 0, QObject::tr( "I/O Warning" ), ! QObject::tr( "Cannot open file %1" ).arg( fileName.ascii() ) ); ! return; ! } ! boost::archive::xml_oarchive oa_xml(ofs_xml); ! try{ ! oa_xml << BOOST_SERIALIZATION_NVP(mpwd); ! } ! catch(std::exception& e) ! { ! QMessageBox::critical( 0, QObject::tr( "Critical Error" ), ! QObject::tr(e.what()) ); ! ofs_xml.close(); ! return; ! } ! ofs_xml.close(); } catch( VisualizationError& error ) ! { ! QMessageBox::warning( 0, "Visualization Error", ! error.message().c_str(), ! QMessageBox::Ok, ! QMessageBox::NoButton, ! QMessageBox::NoButton ); ! } } Index: experimentDialog.cpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/experimentDialog.cpp,v retrieving revision 1.15 retrieving revision 1.16 diff -C2 -d -r1.15 -r1.16 *** experimentDialog.cpp 19 Dec 2007 11:52:45 -0000 1.15 --- experimentDialog.cpp 22 Dec 2007 15:53:16 -0000 1.16 *************** *** 37,42 **** #include "Model/modelError.hpp" - #include "xmlReader.h" - #include <qcombobox.h> #include <qradiobutton.h> --- 37,40 ---- *************** *** 835,958 **** } - void - ExperimentDialog::save( BSUtilities::xmlw::XmlStream& xml ) - { - // e.g. - // <experiment_dialog dim="1" transport="semi-infinite diffusion" safety="3" boundary1="0" boundary2="1"> - // <excitation boundary="0" control="potential" technique="CV" file="/home/kl/echempp/data/excitationEox.xml"/> - // </experiment_dialog> - - - // <experiment_dialog dim="1" transport="finite diffusion" distance="0.005" boundary1="0" boundary2="1"> - // <excitation boundary="0" control="potential" technique="CV" file="/home/kl/echempp/data/excitation3_1.xml"></excitation> - // <excitation boundary="1" control="potential" technique="CV" file="/home/kl/echempp/data/excitation3_2.xml"></excitation> - // </experiment_dialog> - ::experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); - - xml << BSUtilities::xmlw::tag("experiment_dialog") - - << BSUtilities::xmlw::attr("dim") << 1 - - << BSUtilities::xmlw::attr("transport"); - - if( _semiRadioButton->isChecked() ) - { - xml << "semi-infinite diffusion" - << BSUtilities::xmlw::attr("safety") << _cond_data->safety; - } - else if( _finiteRadioButton->isChecked() ) - { - xml << "finite diffusion" - << BSUtilities::xmlw::attr("distance") << _cond_data->finiteDistance - << BSUtilities::xmlw::attr("electrodes"); - - if( _electrodeCheckBox->isChecked() ) - { - xml << 2; - } - else - { - xml << 1; - } - - } - else - { - throw ModelError("Inconsistent transport settings in ExperimentDialog::save()!"); - } - - xml << BSUtilities::xmlw::attr("boundary1") << _cond_data->boundary0 - << BSUtilities::xmlw::attr("boundary2") << _cond_data->boundary1; - - xml << BSUtilities::xmlw::tag("excitation") - - << BSUtilities::xmlw::attr("boundary") << _cond_data->boundary0 - << BSUtilities::xmlw::attr("control") << _controlComboBox0->currentText().ascii() - << BSUtilities::xmlw::attr("technique") << _methodComboBox0->currentText().ascii(); - - if( _cond_data->potentialControlled ) - { - //_cond_data->etExcitation0.save(xml); - - xml << BSUtilities::xmlw::endtag("excitation"); - - if( _finiteRadioButton->isChecked() & _electrodeCheckBox->isChecked() ) - { - xml << BSUtilities::xmlw::tag("excitation") - - << BSUtilities::xmlw::attr("boundary") << _cond_data->boundary1 - << BSUtilities::xmlw::attr("control") << _controlComboBox1->currentText().ascii() - << BSUtilities::xmlw::attr("technique") << _methodComboBox1->currentText().ascii(); - - // _cond_data->etExcitation1.save(xml); - - xml << BSUtilities::xmlw::endtag("excitation"); - } - } - else if( _cond_data->currentControlled ) - { - // _cond_data->itExcitation0.save(xml); - - xml << BSUtilities::xmlw::endtag("excitation"); - - if( _finiteRadioButton->isChecked() & _electrodeCheckBox->isChecked() ) - { - xml << BSUtilities::xmlw::tag("excitation") - - << BSUtilities::xmlw::attr("boundary") << _cond_data->boundary1 - << BSUtilities::xmlw::attr("control") << _controlComboBox1->currentText().ascii() - << BSUtilities::xmlw::attr("technique") << _methodComboBox1->currentText().ascii(); - - // _cond_data->itExcitation1.save(xml); - - xml << BSUtilities::xmlw::endtag("excitation"); - } - } - - - xml << BSUtilities::xmlw::endtag("experiment_dialog"); - - - } - - void - ExperimentDialog::supply( const QDomElement& dialog ) - { - // std::cout << "ExperimentDialog::supply()" << std::endl; - if( !(dialog.nodeName() == "experiment_dialog") ) - { - QMessageBox::critical( 0, - QObject::tr( "Critical Error" ), - QObject::tr( "No experiment_dialog node given to ExperimentDialog::supply()" ) ); - return; - } - QString dimension = dialog.attribute("dim"); - if( dimension == "1" ) - { - this->createGeometry1D( dialog ); - } - // std::cout << "ExperimentDialog::supply() -- END" << std::endl; - } - void ExperimentDialog::supply() { --- 833,836 ---- Index: modelMainWindow.cpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/modelMainWindow.cpp,v retrieving revision 1.59 retrieving revision 1.60 diff -C2 -d -r1.59 -r1.60 *** modelMainWindow.cpp 19 Dec 2007 18:01:34 -0000 1.59 --- modelMainWindow.cpp 22 Dec 2007 15:53:16 -0000 1.60 *************** *** 380,401 **** } - void - ModelMainWindow::loadProject( const std::string& file ) - { - try - { - _mediator->readProjectFile( file ); - } - catch( const ModelError& error ) - { - QMessageBox::warning( 0, "Model Error", - error.message(), - QMessageBox::Ok, - QMessageBox::NoButton, - QMessageBox::NoButton ); - } - - } - void ModelMainWindow::readXML(const char* filename) { --- 380,383 ---- *************** *** 437,444 **** try { - // _mediator->readProjectFile( fileName ); readXML(fileName.ascii()); - - this->setCaption("EChem++ - ModSim " + temp ); --- 419,423 ---- *************** *** 485,490 **** ep->set_title(fileName.ascii()); std::ofstream ofs_xml(fileName.ascii()); boost::archive::xml_oarchive oa_xml(ofs_xml); ! oa_xml << BOOST_SERIALIZATION_NVP(ep); ofs_xml.close(); } --- 464,486 ---- ep->set_title(fileName.ascii()); std::ofstream ofs_xml(fileName.ascii()); + if(!ofs_xml) + { + QMessageBox::warning( 0, QObject::tr( "I/O Warning" ), + QObject::tr( "Cannot open file %1" ).arg( fileName.ascii() ) ); + delete fd; + return; + } boost::archive::xml_oarchive oa_xml(ofs_xml); ! try{ ! oa_xml << BOOST_SERIALIZATION_NVP(ep); ! } ! catch(std::exception& e) ! { ! QMessageBox::critical( 0, QObject::tr( "Critical Error" ), ! QObject::tr(e.what()) ); ! ofs_xml.close(); ! delete fd; ! return; ! } ofs_xml.close(); } *************** *** 784,789 **** { // see save project ! _mediator->writeDataFile( fileName ); ! // _plotWidget->exportActiveGraph(file,"txt"); } else --- 780,785 ---- { // see save project ! // TODO FIXME ! // _mediator->writeDataFile( fileName ); } else Index: solverDialog.cpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/solverDialog.cpp,v retrieving revision 1.88 retrieving revision 1.89 diff -C2 -d -r1.88 -r1.89 *** solverDialog.cpp 19 Dec 2007 11:52:51 -0000 1.88 --- solverDialog.cpp 22 Dec 2007 15:53:16 -0000 1.89 *************** *** 284,381 **** } - void - SolverDialog::save( BSUtilities::xmlw::XmlStream& xml ) - { - // <solver_dialog> - // <solver time_scheme="ROS3P" time_controller="Lang" tolerance="1e-3" model_type="PDAE" auto_tols="1"/> - // <time_steps k1="" k2="" tau_init="" tau_max=""/> - // <grid_adaption coarsening="" max_level="" gamma="" alpha="" mue=""/> - // <init_mesh no_elements="" no_refinements="" fixed=""/> - // </solver_dialog> - - experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); - - xml << BSUtilities::xmlw::tag("solver_dialog"); - - xml << BSUtilities::xmlw::tag("solver") - << BSUtilities::xmlw::attr("time_scheme") << _cond_data->sc.timeScheme - << BSUtilities::xmlw::attr("time_controller") << _cond_data->sc.timeController - << BSUtilities::xmlw::attr("tolerance") << _cond_data->sc.TOL - << BSUtilities::xmlw::attr("model_type"); - - if( _residuumRB->isOn() ) - { - xml << "PDAE"; - } - else if( _gradientRB->isOn() ) - { - xml << "postProcessing"; - } - - xml << BSUtilities::xmlw::attr("auto_tols"); - - if(_tolCheckBox->isChecked()) - { - xml << 1; - } - else - { - xml << 0; - } - - xml << BSUtilities::xmlw::attr("step_policy"); - - if( _stepCheckBox->isChecked() ) - { - xml << 1; - } - else - { - xml << 0; - } - - xml << BSUtilities::xmlw::endtag("solver"); - - xml << BSUtilities::xmlw::tag("time_steps") - << BSUtilities::xmlw::attr("k1") << _cond_data->sc.k1 - << BSUtilities::xmlw::attr("k2") << _cond_data->sc.k2 - << BSUtilities::xmlw::attr("t_init") << _cond_data->sc.initTime - << BSUtilities::xmlw::attr("conc_init") << _cond_data->sc.initConcTol - << BSUtilities::xmlw::attr("tau_init") << _cond_data->sc.initStepSize - << BSUtilities::xmlw::attr("tau_max") << _cond_data->sc.maxStepSize - << BSUtilities::xmlw::attr("max_rej") << _cond_data->sc.maxRej - << BSUtilities::xmlw::attr("shrink") << _cond_data->sc.shrink - << BSUtilities::xmlw::attr("growth") << _cond_data->sc.growth - << BSUtilities::xmlw::attr("safety") << _cond_data->sc.safety - << BSUtilities::xmlw::endtag("time_steps"); - - xml << BSUtilities::xmlw::tag("grid_adaption") - << BSUtilities::xmlw::attr("coarsening") << _cond_data->sc.theta - << BSUtilities::xmlw::attr("max_level") << _cond_data->sc.maxLevel - << BSUtilities::xmlw::attr("gamma") << _cond_data->sc.gamma - << BSUtilities::xmlw::attr("alpha") << _cond_data->sc.alpha - << BSUtilities::xmlw::attr("mue") << _cond_data->sc.mue - << BSUtilities::xmlw::endtag("grid_adaption"); - - xml << BSUtilities::xmlw::tag("init_mesh") - << BSUtilities::xmlw::attr("no_elements") << _cond_data->sc.noElements - << BSUtilities::xmlw::attr("no_refinements") << _cond_data->sc.noRefinements - << BSUtilities::xmlw::attr("fixed"); - - if(_fixCheckBox->isChecked()) - { - xml << 1; - } - else - { - xml << 0; - } - - xml << BSUtilities::xmlw::endtag("init_mesh"); - - xml << BSUtilities::xmlw::endtag("solver_dialog"); - - } - void SolverDialog::supply() { --- 284,287 ---- *************** *** 419,567 **** void - SolverDialog::supply( const QDomElement& dialog ) - { - if( !(dialog.nodeName() == "solver_dialog") ) - { - QMessageBox::critical( 0, - QObject::tr( "Critical Error" ), - QObject::tr( "No solver_dialog node given to SolverDialog::supply()" ) ); - return; - } - - experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); - - QDomNode node = dialog.firstChild(); - while( !node.isNull() ) - { - if( node.isElement() && node.nodeName() == "solver" ) - { - // <solver time_scheme="ROS3P" time_controller="Lang" tolerance="1e-3" model_type="PDAE" auto_tols="1"/> - QDomElement solver = node.toElement(); - - QString time_scheme = solver.attribute("time_scheme"); - QString time_controller = solver.attribute("time_controller"); - QString tolerance = solver.attribute("tolerance"); - QString model_type = solver.attribute("model_type"); - QString auto_tols = solver.attribute("auto_tols"); - QString step_policy = solver.attribute("step_policy"); - - _timeSchemesListBox->setCurrentItem( _timeSchemesListBox->findItem(time_scheme) ); - _timeControllerListBox->setCurrentItem( _timeControllerListBox->findItem(time_controller) ); - _tolLineEdit->setText(tolerance); - - if( model_type == "PDAE" ) - { - // throw ModelError("Unknown solver!"); - _residuumRB->setChecked(true); - _cond_data->sc.residuum = true; - _gradientRB->setChecked(false); - _cond_data->sc.gradient = false; - this->sltResiduumRB(); - } - else if( model_type == "postProcessing" ) - { - _residuumRB->setChecked(false); - _cond_data->sc.residuum = false; - _gradientRB->setChecked(true); - _cond_data->sc.residuum = true; - this->sltGradientRB(); - } - - if( auto_tols == "1" ) - { - _tolCheckBox->setChecked(true); - } - else if( auto_tols == "0" ) - { - _tolCheckBox->setChecked(false); - } - - if( step_policy == "1" ) - { - _stepCheckBox->setChecked(true); - _cond_data->sc.stepPolicy = true; - } - else if( step_policy == "0" ) - { - _stepCheckBox->setChecked(false); - _cond_data->sc.stepPolicy = false; - } - - - - } - else if( node.isElement() && node.nodeName() == "time_steps" ) - { - // <time_steps k1="" k2="" tau_init="" tau_max=""/> - QDomElement timeStep = node.toElement(); - - QString k1 = timeStep.attribute("k1"); - QString k2 = timeStep.attribute("k2"); - QString t_init = timeStep.attribute("t_init"); - QString conc_init = timeStep.attribute("conc_init"); - QString tau_init = timeStep.attribute("tau_init"); - QString tau_max = timeStep.attribute("tau_max"); - QString max_rej = timeStep.attribute("max_rej"); - QString shrink = timeStep.attribute("shrink"); - QString growth = timeStep.attribute("growth"); - QString safety = timeStep.attribute("safety"); - _k1LineEdit->setText(k1); - _k2LineEdit->setText(k2); - _initTimeLineEdit->setText(t_init); - _initConcTolLineEdit->setText(conc_init); - _initStepSizeLineEdit->setText(tau_init); - _maxStepSizeLineEdit->setText(tau_max); - _maxRejLineEdit->setText(max_rej); - _shrinkLineEdit->setText(shrink); - _growthLineEdit->setText(growth); - _safetyLineEdit->setText(safety); - - } - else if( node.isElement() && node.nodeName() == "grid_adaption" ) - { - // <grid_adaption coarsening="" max_level="" gamma="" alpha="" mue=""/> - - QDomElement grid = node.toElement(); - - QString coarsening = grid.attribute("coarsening"); - QString max_level = grid.attribute("max_level"); - QString gamma = grid.attribute("gamma"); - QString alpha = grid.attribute("alpha"); - QString mue = grid.attribute("mue"); - - _thetaLineEdit->setText(coarsening); - _maxLevelLineEdit->setText(max_level); - _gammaLineEdit->setText(gamma); - _alphaLineEdit->setText(alpha); - _mueLineEdit->setText(mue); - - } - else if( node.isElement() && node.nodeName() == "init_mesh" ) - { - // <init_mesh no_elements="" no_refinements="" fixed=""/> - QDomElement mesh = node.toElement(); - - QString no_elements = mesh.attribute("no_elements"); - QString no_refinements = mesh.attribute("no_refinements"); - QString fixed = mesh.attribute("fixed"); - - _elementsLineEdit->setText(no_elements); - _refinementsLineEdit->setText(no_refinements); - if( fixed == "1" ) - { - _fixCheckBox->setChecked(true); - } - else - { - _fixCheckBox->setChecked(false); - } - } - - node = node.nextSibling(); - } - - } - - void SolverDialog::setGeometry( ecco::Geometry1D* const geometry ) { --- 325,328 ---- Index: equilibriumDialog.cpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/equilibriumDialog.cpp,v retrieving revision 1.32 retrieving revision 1.33 diff -C2 -d -r1.32 -r1.33 *** equilibriumDialog.cpp 19 Dec 2007 11:52:45 -0000 1.32 --- equilibriumDialog.cpp 22 Dec 2007 15:53:16 -0000 1.33 *************** *** 498,612 **** } - void - EquilibriumDialog::save( BSUtilities::xmlw::XmlStream& xml ) - { - // e.g. - // <equilibrium_dialog> - // <reactions hom="1" ads="1" hom_surf="1" het_surf="1"/> - // <vis hom="0" surf="0"/> - // <solver type="kin" tmax="100.0" accuracy="1e-3" hinit="1e-2"/> - // </equilibrium_dialog> - experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); - - xml << BSUtilities::xmlw::tag("equilibrium_dialog"); - - xml << BSUtilities::xmlw::tag("reactions") - - << BSUtilities::xmlw::attr("hom"); - - if( _homCheckBox->isChecked() ) - { - xml << "1"; - } - else - { - xml << "0"; - } - - xml << BSUtilities::xmlw::attr("ads"); - - if( _adsCheckBox->isChecked() ) - { - xml << "1"; - } - else - { - xml << "0"; - } - - xml << BSUtilities::xmlw::attr("hom_surf"); - - if( _homSurfCheckBox->isChecked() ) - { - xml << "1"; - } - else - { - xml << "0"; - } - - xml << BSUtilities::xmlw::attr("het_surf"); - - if( _hetSurfCheckBox->isChecked() ) - { - xml << "1"; - } - else - { - xml << "0"; - } - - - xml << BSUtilities::xmlw::endtag("reactions"); - - xml << BSUtilities::xmlw::tag("vis") - - << BSUtilities::xmlw::attr("hom"); - - if( _plotDissCheckBox->isChecked() ) - { - xml << "1"; - } - else - { - xml << "0"; - } - - xml << BSUtilities::xmlw::attr("surf"); - - if( _plotAdsCheckBox->isChecked() ) - { - xml << "1"; - } - else - { - xml << "0"; - } - - xml << BSUtilities::xmlw::endtag("vis"); - - xml << BSUtilities::xmlw::tag("solver") - - << BSUtilities::xmlw::attr("type"); - - if( _kinCheckBox->isChecked() ) - { - xml << "kin" - << BSUtilities::xmlw::attr("tmax") << _cond_data->maxTime - << BSUtilities::xmlw::attr("accuracy") << _cond_data->accuracy - << BSUtilities::xmlw::attr("hinit") << _cond_data->initStepSize; - } - else - { - xml << "equ"; - throw ModelError("Only kinetic calculations available!"); - } - - xml << BSUtilities::xmlw::endtag("solver"); - - xml << BSUtilities::xmlw::endtag("equilibrium_dialog"); - - } - void EquilibriumDialog::supply() { --- 498,501 ---- *************** *** 623,764 **** } - void - EquilibriumDialog::supply( const QDomElement& dialog ) - { - // std::cout << "EquilibriumDialog::supply()" << std::endl; - - if( !(dialog.nodeName() == "equilibrium_dialog") ) - { - QMessageBox::critical( 0, - QObject::tr( "Critical Error" ), - QObject::tr( "No equilibrium_dialog node given to Mediator::supplyEquilibriumDialog()" ) ); - return; - } - - QDomNode node = dialog.firstChild(); - while( !node.isNull() ) - { - if( node.isElement() && node.nodeName() == "reactions" ) - { - QDomElement reactions = node.toElement(); - - QString hom = reactions.attribute("hom"); - QString ads = reactions.attribute("ads"); - QString homSurf = reactions.attribute("hom_surf"); - QString hetSurf = reactions.attribute("het_surf"); - - if( (hom == QString::null) | - (ads == QString::null) | - (homSurf == QString::null) | - (hetSurf == QString::null) ) - { - QMessageBox::critical( 0, - QObject::tr( "Critical Error" ), - QObject::tr( "Not enough attributes specified!" ) ); - return; - } - if( hom == "1" ) - { - _homCheckBox->setChecked(true); - } - else if( hom == "0" ) - { - _homCheckBox->setChecked(false); - } - if( ads == "1" ) - { - _adsCheckBox->setChecked(true); - } - else if( ads == "0" ) - { - _adsCheckBox->setChecked(false); - } - if( homSurf == "1" ) - { - _homSurfCheckBox->setChecked(true); - } - else if( hetSurf == "0" ) - { - _hetSurfCheckBox->setChecked(false); - } - } - else if( node.isElement() && node.nodeName() == "vis" ) - { - QDomElement vis = node.toElement(); - - QString hom = vis.attribute("hom"); - QString surf = vis.attribute("surf"); - - if( (hom == QString::null) | - (surf == QString::null) ) - { - QMessageBox::critical( 0, - QObject::tr( "Critical Error" ), - QObject::tr( "Not enough attributes specified!" ) ); - return; - } - - if(hom == "1" ) - { - _plotDissCheckBox->setChecked(true); - } - else if(hom == "0" ) - { - _plotDissCheckBox->setChecked(false); - } - if(surf == "1" ) - { - _plotAdsCheckBox->setChecked(true); - } - else if(surf == "0" ) - { - _plotAdsCheckBox->setChecked(false); - } - } - else if( node.isElement() && node.nodeName() == "solver" ) - { - - QDomElement solver = node.toElement(); - - QString type = solver.attribute("type"); - QString tmax = solver.attribute("tmax"); - QString accuracy = solver.attribute("accuracy"); - QString hinit = solver.attribute("hinit"); - - if( (type == QString::null) | - (tmax == QString::null) | - (accuracy == QString::null) | - (hinit == QString::null) ) - { - QMessageBox::critical( 0, - QObject::tr( "Critical Error" ), - QObject::tr( "Not enough attributes specified!" ) ); - return; - } - - if( type == "kin" ) - { - _kinCheckBox->setChecked(true); - _thermCheckBox->setChecked(false); - } - else if( type == "equ" ) - { - _kinCheckBox->setChecked(false); - _thermCheckBox->setChecked(true); - } - - _maxTimeLineEdit->setText(tmax); - _accuracyLineEdit->setText(accuracy); - _initStepLineEdit->setText(hinit); - - } - node = node.nextSibling(); - } - - // std::cout << "EquilibriumDialog::supply() --END" << std::endl; - } - - - } } // namespace modelGUI --- 512,515 ---- Index: solverDialog.hpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/solverDialog.hpp,v retrieving revision 1.45 retrieving revision 1.46 diff -C2 -d -r1.45 -r1.46 *** solverDialog.hpp 19 Dec 2007 11:52:52 -0000 1.45 --- solverDialog.hpp 22 Dec 2007 15:53:16 -0000 1.46 *************** *** 45,51 **** #include "Ecco/ecco.hpp" - #include "xmlwriter.h" - #include <qdom.h> - #include <qprogressdialog.h> --- 45,48 ---- *************** *** 73,78 **** void supply(); - void supply( const QDomElement& dialog ); - void save( BSUtilities::xmlw::XmlStream& xml ); //! "PC" for potential controlled, "CC" for current controlled --- 70,73 ---- Index: mechanismDialog.cpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/mechanismDialog.cpp,v retrieving revision 1.28 retrieving revision 1.29 diff -C2 -d -r1.28 -r1.29 *** mechanismDialog.cpp 19 Dec 2007 11:52:46 -0000 1.28 --- mechanismDialog.cpp 22 Dec 2007 15:53:16 -0000 1.29 *************** *** 32,36 **** #include "Ecco/ecco.hpp" - #include <string> #include <iostream> --- 32,35 ---- *************** *** 84,90 **** std::cout << "~/echempp/.internals not found!" << std::endl; } ! _cond_data->mechanism = _currentTextEdit->text().ascii(); ! _cond_data->stoichiometricBalance = _cbStoichiometricBalance->isChecked(); ! _cond_data->chargeBalance = _cbChargeBalance->isChecked(); } --- 83,89 ---- std::cout << "~/echempp/.internals not found!" << std::endl; } ! _cond_data->mc.mechanism = _currentTextEdit->text().ascii(); ! _cond_data->mc.stoichiometricBalance = _cbStoichiometricBalance->isChecked(); ! _cond_data->mc.chargeBalance = _cbChargeBalance->isChecked(); } *************** *** 98,102 **** } - void MechanismDialog::sltOpenMechanism() --- 97,100 ---- *************** *** 114,154 **** if ( fd->exec() == QDialog::Accepted ) { fileName = fd->selectedFile(); - - QFile xmlFile( fileName ); - if( !xmlFile.open( IO_ReadOnly ) ) - { - QMessageBox::warning( 0, - QObject::tr( "I/O Warning" ), - QObject::tr( "Cannot open file %1" ).arg( fileName ) ); - return; - } - - QDomDocument domTree; - if( !domTree.setContent( &xmlFile ) ) - { - QMessageBox::warning( 0, - QObject::tr( "I/O Warning" ), - QObject::tr( "Parsing error for file %1" ).arg( fileName ) ); - xmlFile.close(); - return; - } - xmlFile.close(); - - // get information from the Tree - QDomElement root = domTree.documentElement(); - if( root.nodeName() == "mechanism_dialog" ) - { - this->supply(root); - } - else - { - QMessageBox::warning( 0, - QObject::tr( "I/O Warning" ), - QObject::tr( "Root is no mechanism_dialog tag in %1" ).arg( fileName ) ); - } ! QString s = _currentTextEdit->text(); ! QDir dir; QString home = dir.homeDirPath(); --- 112,144 ---- if ( fd->exec() == QDialog::Accepted ) { + experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); fileName = fd->selectedFile(); ! std::ifstream ifs_xml(fileName.ascii()); ! if(!ifs_xml) ! { ! QMessageBox::warning( 0, QObject::tr( "I/O Warning" ), ! QObject::tr( "Cannot open file %1" ).arg(fileName)); ! delete fd; ! return; ! } ! boost::archive::xml_iarchive ia_xml(ifs_xml); ! try ! { ! ia_xml >> boost::serialization::make_nvp("mc", _cond_data->mc); ! } ! catch(std::exception& e) ! { ! QMessageBox::critical( 0, QObject::tr( "Critical Error" ), ! QObject::tr(e.what()) ); ! ! ifs_xml.close(); ! delete fd; ! return; ! } ! ifs_xml.close(); ! this->supply(); ! ! QString s = _currentTextEdit->text(); QDir dir; QString home = dir.homeDirPath(); *************** *** 190,216 **** if ( fd->exec() == QDialog::Accepted ) { fileName = fd->selectedFile(); ! std::string file(fileName.ascii()); ! std::ofstream fileStream( file.c_str() ); ! if(!fileStream) ! { ! QMessageBox::warning( 0, ! QObject::tr( "I/O Warning" ), ! QObject::tr( "Cannot open file %1" ).arg( file.c_str() ) ); ! return; } ! ! BSUtilities::xmlw::XmlStream xml( fileStream ); ! ! xml << BSUtilities::xmlw::prolog(); ! ! this->save(xml); ! ! _fileTextLabel->setText(fileName); ! ! fileStream.close(); } - delete fd; } --- 180,208 ---- if ( fd->exec() == QDialog::Accepted ) { + experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); fileName = fd->selectedFile(); ! std::ofstream ofs_xml(fileName.ascii()); ! if(!ofs_xml) ! { ! QMessageBox::warning( 0, QObject::tr( "I/O Warning" ), ! QObject::tr( "Cannot open file %1" ).arg( fileName.ascii() ) ); ! delete fd; ! return; ! } ! boost::archive::xml_oarchive oa_xml(ofs_xml); ! try{ ! oa_xml << boost::serialization::make_nvp("mc", _cond_data->mc); } ! catch(std::exception& e) ! { ! QMessageBox::critical( 0, QObject::tr( "Critical Error" ), ! QObject::tr(e.what()) ); ! ofs_xml.close(); ! delete fd; ! return; ! } ! ofs_xml.close(); } delete fd; } *************** *** 289,293 **** try { ! _net = compiler.compile( inFileName, _cond_data->activeBoundaries ); } catch( ecco::EccoError& error ) --- 281,285 ---- try { ! _net = compiler.compile( inFileName, _cond_data->mc.activeBoundaries ); } catch( ecco::EccoError& error ) *************** *** 472,478 **** this->inform(DialogAspect("MechanismDialog","Compile")); ! _cond_data->mechanism = _currentTextEdit->text().ascii(); ! _cond_data->stoichiometricBalance = _cbStoichiometricBalance->isChecked(); ! _cond_data->chargeBalance = _cbChargeBalance->isChecked(); } --- 464,470 ---- this->inform(DialogAspect("MechanismDialog","Compile")); ! _cond_data->mc.mechanism = _currentTextEdit->text().ascii(); ! _cond_data->mc.stoichiometricBalance = _cbStoichiometricBalance->isChecked(); ! _cond_data->mc.chargeBalance = _cbChargeBalance->isChecked(); } *************** *** 481,485 **** { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! _cond_data->mechanism = ""; _currentTextEdit->clear(); _processTextEdit->clear(); --- 473,477 ---- { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! _cond_data->mc.mechanism = ""; _currentTextEdit->clear(); _processTextEdit->clear(); *************** *** 498,603 **** } - - void - MechanismDialog::save( BSUtilities::xmlw::XmlStream& xml ) - { - - //<mechanism_dialog charge_balance="1/0" stoichiometric_balance="1/0"> - //<text> - //..... text ..... - //</text> - //</mechanism_dialog> - xml << BSUtilities::xmlw::tag("mechanism_dialog") - - << BSUtilities::xmlw::attr("charge_balance"); - - if( _cbChargeBalance->isChecked() ) - { - xml << 1; - } - else - { - xml << 0; - } - - xml << BSUtilities::xmlw::attr("stoichiometric_balance"); - - if( _cbStoichiometricBalance->isChecked() ) - { - xml << 1; - } - else - { - xml << 0; - } - - xml << BSUtilities::xmlw::tag("text") - - << BSUtilities::xmlw::chardata() - - << "<![CDATA[" << _currentTextEdit->text().ascii() << "]]>" - - << BSUtilities::xmlw::endtag("text") - - << BSUtilities::xmlw::endtag("mechanism_dialog"); - - } - void MechanismDialog::supply() { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! _cbChargeBalance->setChecked( _cond_data->chargeBalance ); ! _cbStoichiometricBalance->setChecked( _cond_data->stoichiometricBalance ); ! _currentTextEdit->setText( _cond_data->mechanism ); ! } ! ! void ! MechanismDialog::supply( const QDomElement& dialog ) ! { ! // std::cout << "MechanismDialog::supply()" << std::endl; ! if( !(dialog.nodeName() == "mechanism_dialog") ) ! { ! QMessageBox::critical( 0, ! QObject::tr( "Critical Error" ), ! QObject::tr( "No mechanism_dialog node given to MechanismDialog::supply()" ) ); ! return; ! } ! ! int chargeBalance = dialog.attribute("charge_balance").toInt(); ! int stoichiometricBalance = dialog.attribute("stoichiometric_balance").toInt(); ! ! if( chargeBalance == 1 ) ! { ! _cbChargeBalance->setChecked(true); ! } ! else ! { ! _cbChargeBalance->setChecked(false); ! } ! ! if( stoichiometricBalance == 1 ) ! { ! _cbStoichiometricBalance->setChecked(true); ! } ! else ! { ! _cbStoichiometricBalance->setChecked(false); ! } ! ! ! QDomNode node = dialog.firstChild(); ! ! while( !node.isNull() ) ! { ! if( node.isElement() & (node.nodeName() == "text") ) ! { ! QDomElement text = node.toElement(); ! QString mechanism = text.text(); ! _currentTextEdit->setText( mechanism ); ! } ! node = node.nextSibling(); ! } ! // std::cout << "MechanismDialog::supply() -- END" << std::endl; } --- 490,500 ---- } void MechanismDialog::supply() { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! _cbChargeBalance->setChecked( _cond_data->mc.chargeBalance ); ! _cbStoichiometricBalance->setChecked( _cond_data->mc.stoichiometricBalance ); ! _currentTextEdit->setText( _cond_data->mc.mechanism ); } Index: mediator.cpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/mediator.cpp,v retrieving revision 1.137 retrieving revision 1.138 diff -C2 -d -r1.137 -r1.138 *** mediator.cpp 19 Dec 2007 11:52:48 -0000 1.137 --- mediator.cpp 22 Dec 2007 15:53:16 -0000 1.138 *************** *** 284,354 **** void - Mediator::writeProjectFile( const QString& fileName ) - { - std::string file(fileName.ascii()); - std::ofstream fileStream( file.c_str() ); - if(!fileStream) - { - QMessageBox::warning( 0, - QObject::tr( "I/O Warning" ), - QObject::tr( "Cannot open file %1" ).arg( file.c_str() ) ); - return; - } - BSUtilities::xmlw::XmlStream xml( fileStream ); - - xml << BSUtilities::xmlw::prolog(); - - xml << BSUtilities::xmlw::tag("echempp_project") - << BSUtilities::xmlw::attr("file") << file.c_str(); - - xml << BSUtilities::xmlw::tag("model"); - - _equilibriumDialog->save( xml ); - _experimentDialog->save( xml ); - _mechanismDialog->save( xml ); - _modelParameters->save( xml ); - _dataDialog->save( xml ); - _solverDialog->save( xml ); - _scalingDialog->save( xml ); - - xml << BSUtilities::xmlw::endtag("model"); - - xml << BSUtilities::xmlw::endtag("echempp_project"); - - fileStream.close(); - } - - void Mediator::writeDataFile( const QString& fileName ) { ! std::string file(fileName.ascii()); ! std::ofstream fileStream( file.c_str() ); ! if(!fileStream) ! { ! QMessageBox::warning( 0, ! QObject::tr( "I/O Warning" ), ! QObject::tr( "Cannot open file %1" ).arg( file.c_str() ) ); ! return; ! } ! ! BSUtilities::xmlw::XmlStream xml( fileStream ); ! ! xml << BSUtilities::xmlw::prolog(); ! ! xml << BSUtilities::xmlw::tag("echempp_data_file") ! << BSUtilities::xmlw::attr("file") << file.c_str(); ! ! xml << BSUtilities::xmlw::tag("model"); ! ! _experimentDialog->save( xml ); ! _mechanismDialog->save( xml ); ! _modelParameters->save( xml ); ! _plotWidget->saveActiveData( xml ); ! ! xml << BSUtilities::xmlw::endtag("model"); ! ! xml << BSUtilities::xmlw::endtag("echempp_data_file"); ! ! fileStream.close(); } --- 284,293 ---- void Mediator::writeDataFile( const QString& fileName ) { ! // _experimentDialog->save( xml ); ! // _mechanismDialog->save( xml ); ! // _modelParameters->save( xml ); ! _plotWidget->saveActiveData( fileName ); } *************** *** 385,440 **** void - Mediator::readProjectFile( const QString& fileName ) - { - // std::cout << "Mediator::readProjectFile()" << std::endl; - - // read the XML file and create DOM tree - QFile xmlFile( fileName ); - if( !xmlFile.open( IO_ReadOnly ) ) - { - QMessageBox::warning( 0, - QObject::tr( "I/O Warning" ), - QObject::tr( "Cannot open file %1" ).arg( fileName ) ); - return; - } - - QDomDocument domTree; - if( !domTree.setContent( &xmlFile ) ) - { - QMessageBox::warning( 0, - QObject::tr( "I/O Warning" ), - QObject::tr( "Parsing error for file %1" ).arg( fileName ) ); - xmlFile.close(); - return; - } - xmlFile.close(); - - // get information from the Tree - QDomElement root = domTree.documentElement(); - QDomNode node = root.firstChild(); - - while( !node.isNull() ) - { - if( node.isElement() && node.nodeName() == "model" ) - { - QDomElement model = node.toElement(); - try - { - this->createModel( model ); - } - catch( ModelError& error ) - { - QMessageBox::warning( 0, - QObject::tr( "I/O Error" ), - QObject::tr( "Error while rebuilding settings of %1" ).arg( fileName ) ); - return; - } - } - node = node.nextSibling(); - } - // std::cout << "Mediator::readProjectFile() -- END" << std::endl; - } - - void Mediator::importData( const QString& fileName ) { --- 324,327 ---- *************** *** 542,598 **** { // std::cout << "Mediator::createModel()" << std::endl; ! _solverDialog->clear(); ! QDomNode node = model.firstChild(); ! while( !node.isNull() ) ! { ! if( node.isElement() && node.nodeName() == "equilibrium_dialog" ) ! { ! QDomElement dialog = node.toElement(); ! _equilibriumDialog->supply( dialog ); ! _equilibriumDialog->sltApply(); ! } ! else if( node.isElement() && node.nodeName() == "experiment_dialog" ) ! { ! QDomElement dialog = node.toElement(); ! _experimentDialog->supply( dialog ); ! _experimentDialog->sltApply(); ! } ! else if( node.isElement() && node.nodeName() == "mechanism_dialog" ) ! { ! QDomElement dialog = node.toElement(); ! _mechanismDialog->supply( dialog ); ! _mechanismDialog->sltCompile(); ! if( _mechanismDialog->aborted() ) ! { ! throw ModelError( "compilation aborted!" ); ! } ! } ! else if( node.isElement() && node.nodeName() == "model_parameters_dialog" ) ! { ! QDomElement dialog = node.toElement(); ! _modelParameters->supply( dialog ); ! _modelParameters->sltEquilibriumCalculation(); ! } ! else if( node.isElement() && node.nodeName() == "data_dialog" ) ! { ! QDomElement dialog = node.toElement(); ! _dataDialog->supply( dialog ); ! _dataDialog->sltApply(); ! } ! else if( node.isElement() && node.nodeName() == "solver_dialog" ) ! { ! QDomElement dialog = node.toElement(); ! _solverDialog->supply( dialog ); ! _solverDialog->sltApply(); ! } ! else if( node.isElement() && node.nodeName() == "scaling_dialog" ) ! { ! QDomElement dialog = node.toElement(); ! _scalingDialog->supply( dialog ); ! _scalingDialog->sltApply(); ! } ! node = node.nextSibling(); ! } // std::cout << "Mediator::createModel() -- END" << std::endl; } --- 429,485 ---- { // std::cout << "Mediator::createModel()" << std::endl; ! // _solverDialog->clear(); ! // QDomNode node = model.firstChild(); ! // while( !node.isNull() ) ! // { ! // if( node.isElement() && node.nodeName() == "equilibrium_dialog" ) ! // { ! // QDomElement dialog = node.toElement(); ! // _equilibriumDialog->supply( dialog ); ! // _equilibriumDialog->sltApply(); ! // } ! // else if( node.isElement() && node.nodeName() == "experiment_dialog" ) ! // { ! // QDomElement dialog = node.toElement(); ! // _experimentDialog->supply( dialog ); ! // _experimentDialog->sltApply(); ! // } ! // else if( node.isElement() && node.nodeName() == "mechanism_dialog" ) ! // { ! // QDomElement dialog = node.toElement(); ! // _mechanismDialog->supply( dialog ); ! // _mechanismDialog->sltCompile(); ! // if( _mechanismDialog->aborted() ) ! // { ! // throw ModelError( "compilation aborted!" ); ! // } ! // } ! // else if( node.isElement() && node.nodeName() == "model_parameters_dialog" ) ! // { ! // QDomElement dialog = node.toElement(); ! // _modelParameters->supply( dialog ); ! // _modelParameters->sltEquilibriumCalculation(); ! // } ! // else if( node.isElement() && node.nodeName() == "data_dialog" ) ! // { ! // QDomElement dialog = node.toElement(); ! // _dataDialog->supply( dialog ); ! // _dataDialog->sltApply(); ! // } ! // else if( node.isElement() && node.nodeName() == "solver_dialog" ) ! // { ! // QDomElement dialog = node.toElement(); ! // _solverDialog->supply( dialog ); ! // _solverDialog->sltApply(); ! // } ! // else if( node.isElement() && node.nodeName() == "scaling_dialog" ) ! // { ! // QDomElement dialog = node.toElement(); ! // _scalingDialog->supply( dialog ); ! // _scalingDialog->sltApply(); ! // } ! // node = node.nextSibling(); ! // } // std::cout << "Mediator::createModel() -- END" << std::endl; } Index: batchExperimentDialog.cpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/batchExperimentDialog.cpp,v retrieving revision 1.1 retrieving revision 1.2 diff -C2 -d -r1.1 -r1.2 *** batchExperimentDialog.cpp 19 Dec 2007 11:56:24 -0000 1.1 --- batchExperimentDialog.cpp 22 Dec 2007 15:53:16 -0000 1.2 *************** *** 169,173 **** int i = getIndexFromName(name, "kh"); if(i != -1) ! return cond_data->khs[i].value(); } else if(name.contains("kf")) --- 169,173 ---- int i = getIndexFromName(name, "kh"); if(i != -1) ! return cond_data->mpc.khs[i].value(); } else if(name.contains("kf")) *************** *** 175,179 **** int i = getIndexFromName(name, "kf"); if(i != -1) ! return cond_data->homForwardRateConstants[i]; } else if(name.contains("D")) --- 175,179 ---- int i = getIndexFromName(name, "kf"); if(i != -1) ! return cond_data->mpc.homForwardRateConstants[i]; } else if(name.contains("D")) *************** *** 181,185 **** int i = getIndexFromName(name, "D"); if(i != -1) ! return cond_data->diffCoeffs[i].value(); } else if(name.contains("c")) --- 181,185 ---- int i = getIndexFromName(name, "D"); if(i != -1) ! return cond_data->mpc.diffCoeffs[i].value(); } else if(name.contains("c")) *************** *** 187,191 **** int i = getIndexFromName(name, "c"); if(i != -1); ! return cond_data->dissConcs[i].value(); } else if(name == "v") --- 187,191 ---- int i = getIndexFromName(name, "c"); if(i != -1); ! return cond_data->mpc.dissConcs[i].value(); } else if(name == "v") *************** *** 217,221 **** int i = getIndexFromName(name, "kh");... [truncated message content] |
