[Echempp-devel] GUI/Windows/Qt/EChem++/Model batchExperimentDialog.cpp, 1.4, 1.5 dataDialog.cpp, 1.
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[Echempp-devel] GUI/Windows/Qt/EChem++/Model batchExperimentDialog.cpp, 1.4, 1.5 dataDialog.cpp, 1.13, 1.14 equilibriumDialog.cpp, 1.33, 1.34 equilibriumDialog.hpp, 1.21, 1.22 equilibriumDialogBase.ui, 1.16, 1.17 experimentDialog.cpp, 1.16, 1.17 experimentDialog.hpp, 1.8, 1.9 experimentDialogBase.ui, 1.4, 1.5 mediator.cpp, 1.138, 1.139 mediator.hpp, 1.42, 1.43 modelMainWindow.cpp, 1.63, 1.64 modelMainWindow.hpp, 1.36, 1.37 modelPlotWidget.cpp, 1.62, 1.63 modelPlotWidget.hpp, 1.37, 1.38 solverDialog.cpp, 1.89, 1.90 solverDialog.hpp, 1.46, 1.47 solverDialogBase.ui, 1.30, 1.31 svmDataDialog.cpp, 1.2, 1.3 svmDataDialogBase.ui, 1.1, 1.2 svmParametersDialogBase.ui, 1.1, 1.2
Update of /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model In directory sc8-pr-cvs17.sourceforge.net:/tmp/cvs-serv11071/GUI/Windows/Qt/EChem++/Model Modified Files: batchExperimentDialog.cpp dataDialog.cpp equilibriumDialog.cpp equilibriumDialog.hpp equilibriumDialogBase.ui experimentDialog.cpp experimentDialog.hpp experimentDialogBase.ui mediator.cpp mediator.hpp modelMainWindow.cpp modelMainWindow.hpp modelPlotWidget.cpp modelPlotWidget.hpp solverDialog.cpp solverDialog.hpp solverDialogBase.ui svmDataDialog.cpp svmDataDialogBase.ui svmParametersDialogBase.ui Log Message: Changed to use InputFilters and separate load/save for all dialogs. Index: modelPlotWidget.hpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/modelPlotWidget.hpp,v retrieving revision 1.37 retrieving revision 1.38 diff -C2 -d -r1.37 -r1.38 *** modelPlotWidget.hpp 22 Dec 2007 15:53:16 -0000 1.37 --- modelPlotWidget.hpp 27 Mar 2008 13:11:54 -0000 1.38 *************** *** 153,159 **** //! create new plot void newPlot( const std::vector<double>& x, ! const std::vector<std::vector<double> >& y, const std::vector<std::string>& styles, ! const std::vector<std::string>& colors ); //! create new i-E-plot --- 153,161 ---- //! create new plot void newPlot( const std::vector<double>& x, ! const std::vector<std::vector<double> >& y, const std::vector<std::string>& styles, ! const std::vector<std::string>& colors, ! const std::string xunit = "", ! const std::string yunit = ""); //! create new i-E-plot Index: equilibriumDialog.hpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/equilibriumDialog.hpp,v retrieving revision 1.21 retrieving revision 1.22 diff -C2 -d -r1.21 -r1.22 *** equilibriumDialog.hpp 22 Dec 2007 15:53:16 -0000 1.21 --- equilibriumDialog.hpp 27 Mar 2008 13:11:51 -0000 1.22 *************** *** 82,85 **** --- 82,87 ---- public slots: + void sltLoad(); + void sltSave(); void sltApply(); void sltOk(); *************** *** 113,117 **** { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! equConcs = _cond_data->equConcs; } --- 115,119 ---- { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! equConcs = _cond_data->eqc.equConcs; } *************** *** 121,125 **** { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! return _cond_data->indices; } --- 123,127 ---- { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! return _cond_data->eqc.indices; } *************** *** 129,133 **** { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! return _cond_data->timeSteps; } --- 131,135 ---- { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! return _cond_data->eqc.timeSteps; } *************** *** 137,141 **** { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! profiles = _cond_data->profiles; } --- 139,143 ---- { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! profiles = _cond_data->eqc.profiles; } *************** *** 145,149 **** { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! _cond_data->dataStorage = false; } --- 147,151 ---- { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! _cond_data->eqc.dataStorage = false; } *************** *** 153,157 **** { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! _cond_data->dataStorage = true; } --- 155,159 ---- { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! _cond_data->eqc.dataStorage = true; } Index: mediator.hpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/mediator.hpp,v retrieving revision 1.42 retrieving revision 1.43 diff -C2 -d -r1.42 -r1.43 *** mediator.hpp 22 Dec 2007 15:53:16 -0000 1.42 --- mediator.hpp 27 Mar 2008 13:11:54 -0000 1.43 *************** *** 86,91 **** void supply(); - void writeDataFile( const QString& fileName ); - void importData( const QString& fileName ); --- 86,89 ---- *************** *** 99,103 **** void checkDataType( QFile* inFile, std::string& type ); - void createModel( const QDomElement& model ); void positionPlots(); --- 97,100 ---- Index: batchExperimentDialog.cpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/batchExperimentDialog.cpp,v retrieving revision 1.4 retrieving revision 1.5 diff -C2 -d -r1.4 -r1.5 *** batchExperimentDialog.cpp 16 Mar 2008 10:43:36 -0000 1.4 --- batchExperimentDialog.cpp 27 Mar 2008 13:11:51 -0000 1.5 *************** *** 97,104 **** QStringList::split (',', parameterValuesLineEdit3->text()); - std::cout << "pvals1.size()=" << pvals1.size() << std::endl; - std::cout << "pvals2.size()=" << pvals2.size() << std::endl; - std::cout << "pvals3.size()=" << pvals3.size() << std::endl; - if(pvals1.size() == 0) { --- 97,100 ---- *************** *** 199,203 **** else if(name == "v") { ! return cond_data->etExcitation0.derivative(0).value(); } else --- 195,199 ---- else if(name == "v") { ! return cond_data->ec.etExcitation0.derivative(0).value(); } else *************** *** 256,262 **** { // v is in V/s ! cond_data->etExcitation0.clear(); ! cond_data->etExcitation0.add(ExcitationFunctions::Segments::LinearEtSegment(-0.25, 0.25, 0.5*(1/d))); ! cond_data->etExcitation0.add(ExcitationFunctions::Segments::LinearEtSegment(0.25, -0.25, 0.5*(1/d))); } else --- 252,258 ---- { // v is in V/s ! cond_data->ec.etExcitation0.clear(); ! cond_data->ec.etExcitation0.add(ExcitationFunctions::Segments::LinearEtSegment(-0.25, 0.25, 0.5*(1/d))); ! cond_data->ec.etExcitation0.add(ExcitationFunctions::Segments::LinearEtSegment(0.25, -0.25, 0.5*(1/d))); } else *************** *** 413,417 **** experiment::Experiment* ep = mainWindow->getActiveExperiment(); experiment::ConditionDataModSim* cond_data = NULL; ! experiment::MeasurementDataModSim* meas_data = NULL; const QString pname1 = parameterNameComboBox1->currentText(); const QString pname2 = parameterNameComboBox2->currentText(); --- 409,413 ---- experiment::Experiment* ep = mainWindow->getActiveExperiment(); experiment::ConditionDataModSim* cond_data = NULL; ! experiment::MeasurementDataBase* meas_data = NULL; const QString pname1 = parameterNameComboBox1->currentText(); const QString pname2 = parameterNameComboBox2->currentText(); *************** *** 419,435 **** while(ep != NULL) { ! cond_data = dynamic_cast<experiment::ConditionDataModSim*>(ep->get_cond_data()); ! meas_data = dynamic_cast<experiment::MeasurementDataModSim*>(ep->get_meas_data()); ! ofs << pname1 << "=" << getValueName(cond_data, pname1) << "\n"; ! ofs << pname2 << "=" << getValueName(cond_data, pname2) << "\n"; ! ofs << pname3 << "=" << getValueName(cond_data, pname3) << "\n"; ! ofs << meas_data->conversionFactor << "\n"; ! std::copy(meas_data->timeSteps.begin(), ! meas_data->timeSteps.end(), ! std::ostream_iterator<double>(ofs, " ")); ofs << std::endl; ! std::copy(meas_data->responseCurves[0].begin(), ! meas_data->responseCurves[0].end(), ! std::ostream_iterator<double>(ofs, " ")); ofs << std::endl; ep = mainWindow->getNextExperiment(); --- 415,454 ---- while(ep != NULL) { ! cond_data = dynamic_cast<experiment::ConditionDataModSim*>(ep->get_cond_data()); ! meas_data = dynamic_cast<experiment::MeasurementDataBase*>(ep->get_meas_data()); ! ofs << pname1 << "=" << getValueName(cond_data, pname1) << "\n"; ! ofs << pname2 << "=" << getValueName(cond_data, pname2) << "\n"; ! ofs << pname3 << "=" << getValueName(cond_data, pname3) << "\n"; ! ofs << "time_unit=" << meas_data->unitsymbol_i() << "\n"; ! if(cond_data->ec.potentialControlled) ! { ! ofs << "current_unit=" << meas_data->unitsymbol_r() << "\n"; ! } ! if(cond_data->ec.currentControlled) ! { ! ofs << "potential_unit=" << meas_data->unitsymbol_d() << "\n"; ! } ! std::vector<double> vi = meas_data->get_i(); ! for(unsigned int i=0; i<vi.size(); ++i) ! ofs << vi[i] << " "; ofs << std::endl; ! if(cond_data->ec.potentialControlled) ! { ! for(unsigned int i=0; i<cond_data->sc.activeBoundaries; ++i) ! { ! std::vector<double> vr = meas_data[i].get_r(); ! for(unsigned int j=0; j<vr.size(); ++j) ! ofs << vr[j] << " "; ! } ! } ! if(cond_data->ec.currentControlled) ! { ! for(unsigned int i=0; i<cond_data->sc.activeBoundaries; ++i) ! { ! std::vector<double> vd = meas_data[i].get_d(); ! for(unsigned int j=0; j<vd.size(); ++j) ! ofs << vd[j] << " "; ! } ! } ofs << std::endl; ep = mainWindow->getNextExperiment(); *************** *** 438,442 **** ofs.close(); } - } } --- 457,460 ---- Index: svmDataDialog.cpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/svmDataDialog.cpp,v retrieving revision 1.2 retrieving revision 1.3 diff -C2 -d -r1.2 -r1.3 *** svmDataDialog.cpp 22 Dec 2007 15:53:16 -0000 1.2 --- svmDataDialog.cpp 27 Mar 2008 13:11:55 -0000 1.3 *************** *** 314,323 **** // prepare data experiment::Experiment* ep = mainWindow->getActiveExperiment(); raw_data.clear(); labels.clear(); while(ep != NULL) { ! // assume that we have one active boundary so far ! raw_data.push_back(mainWindow->getActiveMeasurementData()->responseCurves[0]); // define class labels --- 314,338 ---- // prepare data experiment::Experiment* ep = mainWindow->getActiveExperiment(); + experiment::ConditionDataModSim* cond_data = NULL; + experiment::MeasurementDataBase* meas_data = NULL; raw_data.clear(); labels.clear(); + std::vector<double> tv; while(ep != NULL) { ! cond_data = dynamic_cast<experiment::ConditionDataModSim*>(ep->get_cond_data()); ! meas_data = dynamic_cast<experiment::MeasurementDataBase*>(ep->get_meas_data()); ! for(unsigned int i=0; i<cond_data->sc.activeBoundaries; ++i) ! { ! std::vector<double> v; ! if(cond_data->ec.potentialControlled) ! v = meas_data[i].get_r(); ! if(cond_data->ec.currentControlled) ! v = meas_data[i].get_d(); ! for(unsigned int j=0; j<v.size(); ++j) ! tv.push_back(v[j]); ! } ! raw_data.push_back(tv); ! tv.clear(); // define class labels Index: svmDataDialogBase.ui =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/svmDataDialogBase.ui,v retrieving revision 1.1 retrieving revision 1.2 diff -C2 -d -r1.1 -r1.2 *** svmDataDialogBase.ui 19 Dec 2007 11:56:25 -0000 1.1 --- svmDataDialogBase.ui 27 Mar 2008 13:11:55 -0000 1.2 *************** *** 9,216 **** <x>0</x> <y>0</y> ! <width>335</width> ! <height>288</height> </rect> </property> <property name="caption"> <string>SVM Data</string> </property> <property name="sizeGripEnabled"> ! <bool>true</bool> </property> <widget class="QLayoutWidget"> <property name="name"> ! <cstring>Layout1</cstring> </property> <property name="geometry"> <rect> <x>20</x> ! <y>240</y> ! <width>300</width> ! <height>33</height> </rect> </property> ! <hbox> <property name="name"> <cstring>unnamed</cstring> </property> ! <property name="margin"> ! <number>0</number> ! </property> ! <property name="spacing"> ! <number>6</number> ! </property> ! <widget class="QPushButton"> <property name="name"> ! <cstring>buttonHelp</cstring> ! </property> ! <property name="text"> ! <string>&Help</string> ! </property> ! <property name="accel"> ! <string>F1</string> </property> ! <property name="autoDefault"> ! <bool>true</bool> </property> </widget> ! <spacer> ! <property name="name"> ! <cstring>Horizontal Spacing2</cstring> ! </property> ! <property name="orientation"> ! <enum>Horizontal</enum> ! </property> ! <property name="sizeType"> ! <enum>Expanding</enum> ! </property> ! <property name="sizeHint"> ! <size> ! <width>20</width> ! <height>20</height> ! </size> ! </property> ! </spacer> ! <widget class="QPushButton"> <property name="name"> ! <cstring>buttonOk</cstring> ! </property> ! <property name="text"> ! <string>&OK</string> ! </property> ! <property name="accel"> ! <string></string> ! </property> ! <property name="autoDefault"> ! <bool>true</bool> </property> ! <property name="default"> ! <bool>true</bool> </property> </widget> ! <widget class="QPushButton"> <property name="name"> ! <cstring>buttonCancel</cstring> ! </property> ! <property name="text"> ! <string>&Cancel</string> ! </property> ! <property name="accel"> ! <string></string> ! </property> ! <property name="autoDefault"> ! <bool>true</bool> </property> </widget> ! </hbox> ! </widget> ! <widget class="QButtonGroup"> ! <property name="name"> ! <cstring>buttonGroup7</cstring> ! </property> ! <property name="geometry"> ! <rect> ! <x>20</x> ! <y>10</y> ! <width>301</width> ! <height>100</height> ! </rect> ! </property> ! <property name="title"> ! <string>Training set</string> ! </property> ! <widget class="QCheckBox"> ! <property name="name"> ! <cstring>stratifiedCheckBox</cstring> ! </property> ! <property name="geometry"> ! <rect> ! <x>160</x> ! <y>40</y> ! <width>131</width> ! <height>31</height> ! </rect> ! </property> ! <property name="text"> ! <string>Stratified samples</string> ! </property> ! </widget> ! <widget class="QLabel"> ! <property name="name"> ! <cstring>textLabel12</cstring> ! </property> ! <property name="geometry"> ! <rect> ! <x>20</x> ! <y>30</y> ! <width>120</width> ! <height>21</height> ! </rect> ! </property> ! <property name="text"> ! <string>Number of patterns</string> ! </property> ! </widget> ! <widget class="QSpinBox"> ! <property name="name"> ! <cstring>numTrainSpinBox</cstring> ! </property> ! <property name="geometry"> ! <rect> ! <x>20</x> ! <y>50</y> ! <width>91</width> ! <height>21</height> ! </rect> ! </property> ! <property name="maxValue"> ! <number>100000</number> ! </property> ! </widget> ! </widget> ! <widget class="QButtonGroup"> ! <property name="name"> ! <cstring>buttonGroup8</cstring> ! </property> ! <property name="geometry"> ! <rect> ! <x>20</x> ! <y>130</y> ! <width>300</width> ! <height>80</height> ! </rect> ! </property> ! <property name="title"> ! <string>Test set</string> ! </property> ! <widget class="QLabel"> ! <property name="name"> ! <cstring>textLabel12_2</cstring> ! </property> ! <property name="geometry"> ! <rect> ! <x>20</x> ! <y>20</y> ! <width>120</width> ! <height>21</height> ! </rect> ! </property> ! <property name="text"> ! <string>Number of patterns</string> ! </property> ! </widget> ! <widget class="QSpinBox"> ! <property name="name"> ! <cstring>numTestSpinBox</cstring> ! </property> ! <property name="geometry"> ! <rect> ! <x>20</x> ! <y>40</y> ! <width>91</width> ! <height>21</height> ! </rect> ! </property> ! </widget> </widget> </widget> --- 9,216 ---- <x>0</x> <y>0</y> ! <width>350</width> ! <height>250</height> </rect> </property> + <property name="minimumSize"> + <size> + <width>350</width> + <height>250</height> + </size> + </property> <property name="caption"> <string>SVM Data</string> </property> <property name="sizeGripEnabled"> ! <bool>false</bool> </property> <widget class="QLayoutWidget"> <property name="name"> ! <cstring>layout87</cstring> </property> <property name="geometry"> <rect> <x>20</x> ! <y>10</y> ! <width>313</width> ! <height>224</height> </rect> </property> ! <vbox> <property name="name"> <cstring>unnamed</cstring> </property> ! <widget class="QButtonGroup"> <property name="name"> ! <cstring>buttonGroup7</cstring> </property> ! <property name="title"> ! <string>Training set</string> </property> + <widget class="QCheckBox"> + <property name="name"> + <cstring>stratifiedCheckBox</cstring> + </property> + <property name="geometry"> + <rect> + <x>160</x> + <y>40</y> + <width>131</width> + <height>31</height> + </rect> + </property> + <property name="text"> + <string>Stratified samples</string> + </property> + </widget> + <widget class="QLabel"> + <property name="name"> + <cstring>textLabel12</cstring> + </property> + <property name="geometry"> + <rect> + <x>20</x> + <y>30</y> + <width>120</width> + <height>21</height> + </rect> + </property> + <property name="text"> + <string>Number of patterns</string> + </property> + </widget> + <widget class="QSpinBox"> + <property name="name"> + <cstring>numTrainSpinBox</cstring> + </property> + <property name="geometry"> + <rect> + <x>20</x> + <y>50</y> + <width>91</width> + <height>21</height> + </rect> + </property> + <property name="maxValue"> + <number>100000</number> + </property> + </widget> </widget> ! <widget class="QButtonGroup"> <property name="name"> ! <cstring>buttonGroup8</cstring> </property> ! <property name="title"> ! <string>Test set</string> </property> + <widget class="QLabel"> + <property name="name"> + <cstring>textLabel12_2</cstring> + </property> + <property name="geometry"> + <rect> + <x>20</x> + <y>20</y> + <width>120</width> + <height>21</height> + </rect> + </property> + <property name="text"> + <string>Number of patterns</string> + </property> + </widget> + <widget class="QSpinBox"> + <property name="name"> + <cstring>numTestSpinBox</cstring> + </property> + <property name="geometry"> + <rect> + <x>20</x> + <y>40</y> + <width>91</width> + <height>21</height> + </rect> + </property> + </widget> </widget> ! <widget class="QLayoutWidget"> <property name="name"> ! <cstring>Layout1</cstring> </property> + <hbox> + <property name="name"> + <cstring>unnamed</cstring> + </property> + <property name="margin"> + <number>0</number> + </property> + <property name="spacing"> + <number>6</number> + </property> + <widget class="QPushButton"> + <property name="name"> + <cstring>buttonHelp</cstring> + </property> + <property name="text"> + <string>&Help</string> + </property> + <property name="accel"> + <string>F1</string> + </property> + <property name="autoDefault"> + <bool>true</bool> + </property> + </widget> + <spacer> + <property name="name"> + <cstring>Horizontal Spacing2</cstring> + </property> + <property name="orientation"> + <enum>Horizontal</enum> + </property> + <property name="sizeType"> + <enum>Expanding</enum> + </property> + <property name="sizeHint"> + <size> + <width>20</width> + <height>20</height> + </size> + </property> + </spacer> + <widget class="QPushButton"> + <property name="name"> + <cstring>buttonOk</cstring> + </property> + <property name="text"> + <string>&OK</string> + </property> + <property name="accel"> + <string></string> + </property> + <property name="autoDefault"> + <bool>true</bool> + </property> + <property name="default"> + <bool>true</bool> + </property> + </widget> + <widget class="QPushButton"> + <property name="name"> + <cstring>buttonCancel</cstring> + </property> + <property name="text"> + <string>&Cancel</string> + </property> + <property name="accel"> + <string></string> + </property> + <property name="autoDefault"> + <bool>true</bool> + </property> + </widget> + </hbox> </widget> ! </vbox> </widget> </widget> Index: equilibriumDialog.cpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/equilibriumDialog.cpp,v retrieving revision 1.33 retrieving revision 1.34 diff -C2 -d -r1.33 -r1.34 *** equilibriumDialog.cpp 22 Dec 2007 15:53:16 -0000 1.33 --- equilibriumDialog.cpp 27 Mar 2008 13:11:51 -0000 1.34 *************** *** 39,42 **** --- 39,43 ---- #include <qmessagebox.h> #include <qapplication.h> + #include <qfiledialog.h> #include <iostream> *************** *** 54,61 **** experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! _cond_data->maxTime = 100.0; ! _cond_data->accuracy = 1.0e-3; ! _cond_data->initStepSize = 1e-2; ! _cond_data->dataStorage = true; _progress = new QProgressDialog(this,"ProgressDialog"); --- 55,62 ---- experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! _cond_data->eqc.maxTime = 100.0; ! _cond_data->eqc.accuracy = 1.0e-3; ! _cond_data->eqc.initStepSize = 1e-2; ! _cond_data->eqc.dataStorage = true; _progress = new QProgressDialog(this,"ProgressDialog"); *************** *** 63,74 **** _progress->setCancelButtonText("Stop Simulation"); ! _maxTimeLineEdit->setText( QString::number(_cond_data->maxTime) ); ! _accuracyLineEdit->setText( QString::number(_cond_data->accuracy) ); ! _initStepLineEdit->setText( QString::number(_cond_data->initStepSize) ); _homCheckBox->setChecked(true); _adsCheckBox->setChecked(true); _homSurfCheckBox->setChecked(true); _hetSurfCheckBox->setChecked(true); } --- 64,82 ---- _progress->setCancelButtonText("Stop Simulation"); ! _maxTimeLineEdit->setText( QString::number(_cond_data->eqc.maxTime) ); ! _accuracyLineEdit->setText( QString::number(_cond_data->eqc.accuracy) ); ! _initStepLineEdit->setText( QString::number(_cond_data->eqc.initStepSize) ); _homCheckBox->setChecked(true); + _cond_data->eqc.homReactions = true; _adsCheckBox->setChecked(true); + _cond_data->eqc.ads = true; _homSurfCheckBox->setChecked(true); + _cond_data->eqc.homSurfReactions = true; _hetSurfCheckBox->setChecked(true); + _cond_data->eqc.hetSurfReactions = true; + + _cond_data->eqc.plotDiss = false; + _cond_data->eqc.plotAds = false; } *************** *** 85,89 **** // std::cout << "EquilibriumDialog::setInitialConcentrations()" << std::endl; experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! _cond_data->cinit = cinit; // std::map<uint_t,double>::const_iterator p = cinit.begin(); --- 93,97 ---- // std::cout << "EquilibriumDialog::setInitialConcentrations()" << std::endl; experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! _cond_data->eqc.cinit = cinit; // std::map<uint_t,double>::const_iterator p = cinit.begin(); *************** *** 102,107 **** qApp->processEvents(); _progress-> ! setProgress((int)( (-(int)_cond_data->maxTime/_initProgress) ! * equ + (int)_cond_data->maxTime)); } --- 110,115 ---- qApp->processEvents(); _progress-> ! setProgress((int)( (-(int)_cond_data->eqc.maxTime/_initProgress) ! * equ + (int)_cond_data->eqc.maxTime)); } *************** *** 111,114 **** --- 119,154 ---- } + void EquilibriumDialog::sltLoad() + { + QFileDialog* fd = new QFileDialog( this, "file dialog", TRUE ); + fd->setCaption( tr("Open File") ); + fd->setMode( QFileDialog::ExistingFile ); + fd->setFilter( "Equilibrium conditions (*.eqc)" ); + fd->setViewMode( QFileDialog::List ); + fd->setDir( "~/echempp/data" ); + + if ( fd->exec() == QDialog::Accepted ) + { + if(_mainWindow->readEquilibriumConditions(fd->selectedFile().ascii())) + this->supply(); + } + delete fd; + } + + void EquilibriumDialog::sltSave() + { + QFileDialog* fd = new QFileDialog( this, "file dialog", TRUE ); + fd->setCaption( tr("Save File") ); + fd->setMode( QFileDialog::AnyFile ); + fd->setFilter( "Equilibrium conditions (*.eqc)" ); + fd->setViewMode( QFileDialog::List ); + fd->setDir( "~/echempp/data" ); + if ( fd->exec() == QDialog::Accepted ) + { + _mainWindow->saveEquilibriumConditions(fd->selectedFile().ascii()); + } + delete fd; + } + void EquilibriumDialog::sltApply() *************** *** 129,133 **** else { ! _cond_data->maxTime = value; } } --- 169,173 ---- else { ! _cond_data->eqc.maxTime = value; } } *************** *** 156,160 **** else { ! _cond_data->accuracy = value; } } --- 196,200 ---- else { ! _cond_data->eqc.accuracy = value; } } *************** *** 183,187 **** else { ! _cond_data->initStepSize = value; } } --- 223,227 ---- else { ! _cond_data->eqc.initStepSize = value; } } *************** *** 196,205 **** } ! _cond_data->homReactions = _homCheckBox->isChecked(); ! _cond_data->ads = _adsCheckBox->isChecked(); ! _cond_data->homSurfReactions = _homSurfCheckBox->isChecked(); ! _cond_data->hetSurfReactions = _hetSurfCheckBox->isChecked(); ! _cond_data->plotDiss = _plotDissCheckBox->isChecked(); ! _cond_data->plotAds = _plotAdsCheckBox->isChecked(); } --- 236,245 ---- } ! _cond_data->eqc.homReactions = _homCheckBox->isChecked(); ! _cond_data->eqc.ads = _adsCheckBox->isChecked(); ! _cond_data->eqc.homSurfReactions = _homSurfCheckBox->isChecked(); ! _cond_data->eqc.hetSurfReactions = _hetSurfCheckBox->isChecked(); ! _cond_data->eqc.plotDiss = _plotDissCheckBox->isChecked(); ! _cond_data->eqc.plotAds = _plotAdsCheckBox->isChecked(); } *************** *** 217,224 **** experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! _cond_data->timeSteps.clear(); ! _cond_data->profiles.clear(); ! _cond_data->timeSteps.clear(); ! _cond_data->indices.clear(); if( _thermCheckBox->isChecked() ) --- 257,264 ---- experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! _cond_data->eqc.timeSteps.clear(); ! _cond_data->eqc.profiles.clear(); ! _cond_data->eqc.timeSteps.clear(); ! _cond_data->eqc.indices.clear(); if( _thermCheckBox->isChecked() ) *************** *** 265,273 **** solver->setReactionNetwork( _net ); ! solver->setInitialConcentrations( _cond_data->cinit ); ! if( solver->getInitialResidual() <= _cond_data->accuracy ) { ! _cond_data->equConcs = _cond_data->cinit; log << Message << "Equilibrium state reached!" << Flush; if(! _mainWindow->isCompoundExperiment()) --- 305,313 ---- solver->setReactionNetwork( _net ); ! solver->setInitialConcentrations( _cond_data->eqc.cinit ); ! if( solver->getInitialResidual() <= _cond_data->eqc.accuracy ) { ! _cond_data->eqc.equConcs = _cond_data->eqc.cinit; log << Message << "Equilibrium state reached!" << Flush; if(! _mainWindow->isCompoundExperiment()) *************** *** 283,287 **** { solver->solve(); ! solver->getEquilibriumConcentrations( _cond_data->equConcs ); } } --- 323,327 ---- { solver->solve(); ! solver->getEquilibriumConcentrations( _cond_data->eqc.equConcs ); } } *************** *** 293,297 **** QMessageBox::NoButton, QMessageBox::NoButton ); ! _cond_data->equConcs = _cond_data->cinit; } catch( const ecco::EccoError& error ) --- 333,337 ---- QMessageBox::NoButton, QMessageBox::NoButton ); ! _cond_data->eqc.equConcs = _cond_data->eqc.cinit; } catch( const ecco::EccoError& error ) *************** *** 302,311 **** QMessageBox::NoButton, QMessageBox::NoButton ); ! _cond_data->equConcs = _cond_data->cinit; } ! _cond_data->indices = solver->getSpeciesIndices(); delete solver; --- 342,351 ---- QMessageBox::NoButton, QMessageBox::NoButton ); ! _cond_data->eqc.equConcs = _cond_data->eqc.cinit; } ! _cond_data->eqc.indices = solver->getSpeciesIndices(); delete solver; *************** *** 317,323 **** solvers::KineticEquSolver<EquilibriumDialog>* solver = new solvers::KineticEquSolver<EquilibriumDialog>(this); ! solver->setMaxTime(_cond_data->maxTime); ! solver->setAccuracy(_cond_data->accuracy); ! solver->setInitialStepSize(_cond_data->initStepSize); if( _homCheckBox->isChecked() ) --- 357,363 ---- solvers::KineticEquSolver<EquilibriumDialog>* solver = new solvers::KineticEquSolver<EquilibriumDialog>(this); ! solver->setMaxTime(_cond_data->eqc.maxTime); ! solver->setAccuracy(_cond_data->eqc.accuracy); ! solver->setInitialStepSize(_cond_data->eqc.initStepSize); if( _homCheckBox->isChecked() ) *************** *** 356,360 **** ! if( _cond_data->dataStorage ) { solver->enableDataStorage(); --- 396,400 ---- ! if( _cond_data->eqc.dataStorage ) { solver->enableDataStorage(); *************** *** 369,378 **** solver->setReactionNetwork( _net ); ! solver->setInitialConcentrations( _cond_data->cinit ); _initProgress = solver->getInitialResidual(); ! if( _initProgress <= _cond_data->accuracy ) { ! _cond_data->equConcs = _cond_data->cinit; log << Message << "Equilibrium state reached!" << Flush; if(! _mainWindow->isCompoundExperiment()) --- 409,418 ---- solver->setReactionNetwork( _net ); ! solver->setInitialConcentrations( _cond_data->eqc.cinit ); _initProgress = solver->getInitialResidual(); ! if( _initProgress <= _cond_data->eqc.accuracy ) { ! _cond_data->eqc.equConcs = _cond_data->eqc.cinit; log << Message << "Equilibrium state reached!" << Flush; if(! _mainWindow->isCompoundExperiment()) *************** *** 389,400 **** _break = solver->breaker(); _progress->show(); ! _progress->setTotalSteps( int(_cond_data->maxTime) ); solver->solve(); ! solver->getEquilibriumConcentrations( _cond_data->equConcs ); ! if( _cond_data->dataStorage ) { ! _cond_data->timeSteps = solver->getTimeSteps(); ! solver->getProfiles(_cond_data->profiles); } --- 429,440 ---- _break = solver->breaker(); _progress->show(); ! _progress->setTotalSteps( int(_cond_data->eqc.maxTime) ); solver->solve(); ! solver->getEquilibriumConcentrations( _cond_data->eqc.equConcs ); ! if( _cond_data->eqc.dataStorage ) { ! _cond_data->eqc.timeSteps = solver->getTimeSteps(); ! solver->getProfiles(_cond_data->eqc.profiles); } *************** *** 409,413 **** QMessageBox::NoButton, QMessageBox::NoButton ); ! _cond_data->equConcs = _cond_data->cinit; } catch( const ecco::EccoError& error ) --- 449,453 ---- QMessageBox::NoButton, QMessageBox::NoButton ); ! _cond_data->eqc.equConcs = _cond_data->eqc.cinit; } catch( const ecco::EccoError& error ) *************** *** 418,428 **** QMessageBox::NoButton, QMessageBox::NoButton ); ! _cond_data->equConcs = _cond_data->cinit; } ! _cond_data->indices = solver->getSpeciesIndices(); ! _progress->setProgress( int(_cond_data->maxTime) ); _progress->cancel(); delete solver; --- 458,468 ---- QMessageBox::NoButton, QMessageBox::NoButton ); ! _cond_data->eqc.equConcs = _cond_data->eqc.cinit; } ! _cond_data->eqc.indices = solver->getSpeciesIndices(); ! _progress->setProgress( int(_cond_data->eqc.maxTime) ); _progress->cancel(); delete solver; *************** *** 495,499 **** { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! return _cond_data->profiles.find(species)->second; } --- 535,539 ---- { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! return _cond_data->eqc.profiles.find(species)->second; } *************** *** 501,513 **** { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! _homCheckBox->setChecked(_cond_data->homReactions); ! _adsCheckBox->setChecked(_cond_data->ads); ! _homSurfCheckBox->setChecked(_cond_data->homSurfReactions); ! _hetSurfCheckBox->setChecked(_cond_data->hetSurfReactions); ! _plotDissCheckBox->setChecked(_cond_data->plotDiss); ! _plotAdsCheckBox->setChecked(_cond_data->plotDiss); ! _maxTimeLineEdit->setText(QString::number(_cond_data->maxTime)); ! _accuracyLineEdit->setText(QString::number(_cond_data->accuracy)); ! _initStepLineEdit->setText(QString::number(_cond_data->initStepSize)); } --- 541,553 ---- { experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); ! _homCheckBox->setChecked(_cond_data->eqc.homReactions); ! _adsCheckBox->setChecked(_cond_data->eqc.ads); ! _homSurfCheckBox->setChecked(_cond_data->eqc.homSurfReactions); ! _hetSurfCheckBox->setChecked(_cond_data->eqc.hetSurfReactions); ! _plotDissCheckBox->setChecked(_cond_data->eqc.plotDiss); ! _plotAdsCheckBox->setChecked(_cond_data->eqc.plotDiss); ! _maxTimeLineEdit->setText(QString::number(_cond_data->eqc.maxTime)); ! _accuracyLineEdit->setText(QString::number(_cond_data->eqc.accuracy)); ! _initStepLineEdit->setText(QString::number(_cond_data->eqc.initStepSize)); } Index: experimentDialog.cpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/experimentDialog.cpp,v retrieving revision 1.16 retrieving revision 1.17 diff -C2 -d -r1.16 -r1.17 *** experimentDialog.cpp 22 Dec 2007 15:53:16 -0000 1.16 --- experimentDialog.cpp 27 Mar 2008 13:11:52 -0000 1.17 *************** *** 49,52 **** --- 49,53 ---- #include <qdir.h> #include <qcheckbox.h> + #include <qfiledialog.h> #include <iostream> *************** *** 66,80 **** ::experiment::ConditionDataModSim* _cond_data = _mainWindow->getActiveConditionData(); [...1108 lines suppressed...] --- 833,851 ---- { this->setSemiInfiniteDiffusion(); ! this->setSafetyFactor( _cond_data->ec.safety ); } ! if( _cond_data->ec.potentialControlled ) { _controlComboBox0->setCurrentText("Potential"); _controlComboBox1->setCurrentText("Potential"); } ! else if( _cond_data->ec.currentControlled ) { _controlComboBox0->setCurrentText("Current"); _controlComboBox1->setCurrentText("Current"); } ! _methodComboBox0->setCurrentText( _cond_data->ec.technique0 ); ! _methodComboBox1->setCurrentText( _cond_data->ec.technique1 ); } } Index: modelMainWindow.cpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/modelMainWindow.cpp,v retrieving revision 1.63 retrieving revision 1.64 diff -C2 -d -r1.63 -r1.64 *** modelMainWindow.cpp 16 Mar 2008 10:42:17 -0000 1.63 --- modelMainWindow.cpp 27 Mar 2008 13:11:54 -0000 1.64 *************** *** 204,208 **** #endif ! this->ep = new experiment::cv::SimInduced(new experiment::ConditionDataModSim(), new experiment::MeasurementDataModSim()); this->ep->set_title("New Experiment"); --- 204,208 ---- #endif ! this->ep = new experiment::cv::SimInduced(new experiment::ConditionDataModSim(), new experiment::MeasurementDataCV()); this->ep->set_title("New Experiment"); *************** *** 243,249 **** } ! experiment::MeasurementDataModSim* ModelMainWindow::getActiveMeasurementData() { ! return dynamic_cast<experiment::MeasurementDataModSim*>(getActiveExperiment()->get_meas_data()); } --- 243,249 ---- } ! experiment::MeasurementDataBase* ModelMainWindow::getActiveMeasurementData() { ! return getActiveExperiment()->get_meas_data(); } *************** *** 253,257 **** { ep = new experiment::cv::SimInduced(new experiment::ConditionDataModSim(), ! new experiment::MeasurementDataModSim()); } if(ep->is_compound()) --- 253,257 ---- { ep = new experiment::cv::SimInduced(new experiment::ConditionDataModSim(), ! new experiment::MeasurementDataCV()); } if(ep->is_compound()) *************** *** 397,400 **** --- 397,402 ---- { ia_xml >> BOOST_SERIALIZATION_NVP(ep); + // needed since measurement data is not serialized anymore + ep->set_meas_data(new experiment::MeasurementDataCV()); } catch(std::exception& e) *************** *** 402,407 **** QMessageBox::critical( 0, QObject::tr( "Critical Error" ), QObject::tr(e.what()) ); - experiment::ConditionDataModSim* cond_data = dynamic_cast<experiment::ConditionDataModSim*>(ep->get_cond_data()); - std::cout << "cond_data->mc.mechanism = " << cond_data->mc.mechanism << std::endl; ifs_xml.close(); return false; --- 404,407 ---- *************** *** 541,546 **** return true; } ! ! bool ModelMainWindow::readMechanism(const char* filename) { std::ifstream ifs_xml(filename); --- 541,546 ---- return true; } ! ! bool ModelMainWindow::readCondition(const char* filename, ConditionType t) { std::ifstream ifs_xml(filename); *************** *** 560,564 **** try { ! ia_xml >> boost::serialization::make_nvp("mc", _cond_data->mc); } catch(std::exception& e) --- 560,584 ---- try { ! switch(t) ! { ! case environment_conditions: ! ia_xml >> boost::serialization::make_nvp("ec", _cond_data->ec); ! break; ! case mechanism_conditions: ! ia_xml >> boost::serialization::make_nvp("mc", _cond_data->mc); ! break; ! case model_parameter_conditions: ! ia_xml >> boost::serialization::make_nvp("mpc", _cond_data->mpc); ! break; ! case equilibrium_conditions: ! ia_xml >> boost::serialization::make_nvp("eqc", _cond_data->eqc); ! break; ! case solver_conditions: ! ia_xml >> boost::serialization::make_nvp("sc", _cond_data->sc); ! break; ! case visualization_conditions: ! ia_xml >> boost::serialization::make_nvp("vic", _cond_data->vic); ! break; ! } } catch(std::exception& e) *************** *** 574,578 **** } ! bool ModelMainWindow::saveMechanism(const char* filename) { std::ofstream ofs_xml(filename); --- 594,598 ---- } ! bool ModelMainWindow::saveCondition(const char* filename, ConditionType t) { std::ofstream ofs_xml(filename); *************** *** 586,590 **** experiment::ConditionDataModSim* _cond_data = getActiveConditionData(); try{ ! oa_xml << boost::serialization::make_nvp("mc", _cond_data->mc); } catch(std::exception& e) --- 606,630 ---- experiment::ConditionDataModSim* _cond_data = getActiveConditionData(); try{ ! switch(t) ! { ! case environment_conditions: ! oa_xml << boost::serialization::make_nvp("ec", _cond_data->ec); ! break; ! case mechanism_conditions: ! oa_xml << boost::serialization::make_nvp("mc", _cond_data->mc); ! break; ! case model_parameter_conditions: ! oa_xml << boost::serialization::make_nvp("mpc", _cond_data->mpc); ! break; ! case equilibrium_conditions: ! oa_xml << boost::serialization::make_nvp("eqc", _cond_data->eqc); ! break; ! case solver_conditions: ! oa_xml << boost::serialization::make_nvp("sc", _cond_data->sc); ! break; ! case visualization_conditions: ! oa_xml << boost::serialization::make_nvp("vic", _cond_data->vic); ! break; ! } } catch(std::exception& e) *************** *** 598,656 **** return true; } ! bool ModelMainWindow::readModelParameters(const char* filename) { ! std::ifstream ifs_xml(filename); ! // use the standard locale with num_get_special to read inf,nan ! // into double/float with standard iostreams ! typedef std::istreambuf_iterator<char, std::char_traits<char> > Iter; ! std::locale loc(std::locale(), new num_get_special<char,Iter>); ! if(!ifs_xml) ! { ! QMessageBox::warning( 0, QObject::tr( "I/O Warning" ), ! QObject::tr( "Cannot open file %1" ).arg(filename)); ! return false; ! } ! ifs_xml.imbue(loc); ! boost::archive::xml_iarchive ia_xml(ifs_xml); ! experiment::ConditionDataModSim* _cond_data = getActiveConditionData(); ! try ! { ! ia_xml >> boost::serialization::make_nvp("mpc", _cond_data->mpc); ! } ! catch(std::exception& e) ! { ! QMessageBox::critical( 0, QObject::tr( "Critical Error" ), ! QObject::tr(e.what()) ); ! ifs_xml.close(); ! return false; ! } ! ifs_xml.close(); ! return true; } bool ModelMainWindow::saveModelParameters(const char* filename) { ! std::ofstream ofs_xml(filename); ! if(!ofs_xml) ! { ! QMessageBox::warning( 0, QObject::tr( "I/O Warning" ), ! QObject::tr( "Cannot open file %1" ).arg(filename)); ! return false; ! } ! boost::archive::xml_oarchive oa_xml(ofs_xml); ! experiment::ConditionDataModSim* _cond_data = getActiveConditionData(); ! try{ ! oa_xml << boost::serialization::make_nvp("mpc", _cond_data->mpc); ! } ! catch(std::exception& e) ! { ! QMessageBox::critical( 0, QObject::tr( "Critical Error" ), ! QObject::tr(e.what()) ); ! ofs_xml.close(); ! return false; ! } ! ofs_xml.close(); ! return true; } --- 638,700 ---- return true; } ! ! bool ModelMainWindow::readEnvironmentConditions(const char* filename) ! { ! return readCondition(filename, environment_conditions); ! } ! ! bool ModelMainWindow::saveEnvironmentConditions(const char* filename) ! { ! return saveCondition(filename, environment_conditions); ! } ! ! bool ModelMainWindow::readMechanism(const char* filename) ! { ! return readCondition(filename, mechanism_conditions); ! } ! ! bool ModelMainWindow::saveMechanism(const char* filename) ! { ! return saveCondition(filename, mechanism_conditions); ! } ! bool ModelMainWindow::readModelParameters(const char* filename) { ! return readCondition(filename, model_parameter_conditions); } bool ModelMainWindow::saveModelParameters(const char* filename) { ! return saveCondition(filename, model_parameter_conditions); ! } ! ! bool ModelMainWindow::readEquilibriumConditions(const char* filename) ! { ! return readCondition(filename, equilibrium_conditions); ! } ! ! bool ModelMainWindow::saveEquilibriumConditions(const char* filename) ! { ! return saveCondition(filename, equilibrium_conditions); ! } ! ! bool ModelMainWindow::readSolverConditions(const char* filename) ! { ! return readCondition(filename, solver_conditions); ! } ! ! bool ModelMainWindow::saveSolverConditions(const char* filename) ! { ! return saveCondition(filename, solver_conditions); ! } ! ! bool ModelMainWindow::readVisualizationConditions(const char* filename) ! { ! return readCondition(filename, solver_conditions); ! } ! ! bool ModelMainWindow::saveVisualizationConditions(const char* filename) ! { ! return saveCondition(filename, solver_conditions); } *************** *** 733,741 **** ModelMainWindow::sltFilePrint() { ! QMessageBox::information( 0, "Model", ! "Printing not yet implemented: Use export data instead.", ! QMessageBox::Ok, ! QMessageBox::NoButton, ! QMessageBox::NoButton ); } --- 777,886 ---- ModelMainWindow::sltFilePrint() { ! QFileDialog* fd = new QFileDialog( this, "file dialog", TRUE ); ! fd->setCaption( tr("Export Data") ); ! fd->setMode( QFileDialog::AnyFile ); ! ! fd->addFilter("Encapsulated Postscript (*.eps)"); ! fd->addFilter("Postscript (*.ps)"); ! fd->addFilter("Adobe PDF files (*.pdf)"); ! fd->addFilter("Text files (*.txt)"); ! fd->addFilter("LaTeX/TeX (*.tex)"); ! ! fd->setViewMode( QFileDialog::List ); ! fd->setDir( "~/echempp/data" ); ! ! QString fileName; ! if ( fd->exec() == QDialog::Accepted ) ! { ! fileName = fd->selectedFile(); ! QString filter = fd->selectedFilter(); ! ! if( filter == "Postscript (*.ps)" ) ! { ! if( fileName.find(".ps") != -1 ) fileName.remove(".ps"); ! ! std::string file = fileName.ascii(); ! if( _plotWidget->isActive() ) ! { ! _plotWidget->exportActiveGraph(file,"ps"); ! } ! else ! { ! _plotWidget->exportPage(file,"ps"); ! } ! ! } ! else if( filter == "Encapsulated Postscript (*.eps)" ) ! { ! if( fileName.find(".eps") != -1 ) fileName.remove(".eps"); ! ! ! std::string file = fileName.ascii(); ! if( _plotWidget->isActive() ) ! { ! _plotWidget->exportActiveGraph(file,"eps"); ! } ! else ! { ! _plotWidget->exportPage(file,"eps"); ! } ! ! } ! else if( filter == "Adobe PDF files (*.pdf)" ) ! { ! if( fileName.find(".pdf") != -1 ) fileName.remove(".pdf"); ! ! ! std::string file = fileName.ascii(); ! if( _plotWidget->isActive() ) ! { ! _plotWidget->exportActiveGraph(file,"pdf"); ! } ! else ! { ! _plotWidget->exportPage(file,"pdf"); ! } ! ! } ! else if( filter == "LaTeX/TeX (*.tex)" ) ! { ! if( fileName.find(".tex") != -1 ) fileName.remove(".tex"); ! ! ! std::string file = fileName.ascii(); ! if( _plotWidget->isActive() ) ! { ! _plotWidget->exportActiveGraph(file,"tex"); ! } ! else ! { ! _plotWidget->exportPage(file,"tex"); ! } ! ! } ! else if( filter == "Text Files (*.txt *.TXT)" ) ! { ! if( fileName.find(".txt") != -1 ) fileName.remove(".txt"); ! if( fileName.find(".TXT") != -1 ) fileName.remove(".TXT"); ! ! std::string file = fileName.ascii(); ! if( _plotWidget->isActive() ) ! { ! // see save project ! _plotWidget->exportActiveGraph(file,"txt"); ! } ! else ! { ! QMessageBox::warning( 0, "Model Error", ! "No graph activated: Click on the graph!", ! QMessageBox::Ok, ! QMessageBox::NoButton, ! QMessageBox::NoButton ); ! } ! } ! } ! std::cout << "Before delete fd" << std::endl; ! delete fd; ! std::cout << "After delete fd" << std::endl; } *************** *** 862,866 **** ep = NULL; } ! this->ep = new experiment::cv::SimInduced(new experiment::ConditionDataModSim(), new experiment::MeasurementDataModSim()); this->ep->set_title("New single Experiment"); } --- 1007,1011 ---- ep = NULL; } ! this->ep = new experiment::cv::SimInduced(new experiment::ConditionDataModSim(), new experiment::MeasurementDataCV()); this->ep->set_title("New single Experiment"); } *************** *** 919,1047 **** fd->setCaption( tr("Export Data") ); fd->setMode( QFileDialog::AnyFile ); ! ! fd->addFilter("Encapsulated Postscript (*.eps)"); ! fd->addFilter("Postscript (*.ps)"); ! fd->addFilter("Adobe PDF files (*.pdf)"); ! fd->addFilter("LaTeX/TeX (*.tex)"); ! fd->addFilter("Text Files (*.txt *.TXT)"); ! fd->addFilter("XML Data Files (*.xml)"); ! fd->setViewMode( QFileDialog::List ); fd->setDir( "~/echempp/data" ); - QString fileName; if ( fd->exec() == QDialog::Accepted ) { ! fileName = fd->selectedFile(); ! QString filter = fd->selectedFilter(); ! ! if( filter == "Postscript (*.ps)" ) ! { ! if( fileName.find(".ps") != -1 ) fileName.remove(".ps"); ! ! std::string file = fileName.ascii(); ! if( _plotWidget->isActive() ) ! { ! _plotWidget->exportActiveGraph(file,"ps"); ! } ! else ! { ! _plotWidget->exportPage(file,"ps"); ! } ! ! } ! else if( filter == "Encapsulated Postscript (*.eps)" ) ! { ! if( fileName.find(".eps") != -1 ) fileName.remove(".eps"); ! ! ! std::string file = fileName.ascii(); ! if( _plotWidget->isActive() ) ! { ! _plotWidget->exportActiveGraph(file,"eps"); ! } ! else ! { ! _plotWidget->exportPage(file,"eps"); ! } ! ! } ! else if( filter == "Adobe PDF files (*.pdf)" ) ! { ! if( fileName.find(".pdf") != -1 ) fileName.remove(".pdf"); ! ! ! std::string file = fileName.ascii(); ! if( _plotWidget->isActive() ) ! { ! _plotWidget->exportActiveGraph(file,"pdf"); ! } ! else ! { ! _plotWidget->exportPage(file,"pdf"); ! } ! ! } ! else if( filter == "LaTeX/TeX (*.tex)" ) ! { ! if( fileName.find(".tex") != -1 ) fileName.remove(".tex"); ! ! ! std::string file = fileName.ascii(); ! if( _plotWidget->isActive() ) ! { ! _plotWidget->exportActiveGraph(file,"tex"); ! } ! else ! { ! _plotWidget->exportPage(file,"tex"); ! } ! ! } ! else if( filter == "XML Data Files (*.xml)" ) ! { ! if( fileName.find(".xml") != -1 ) ! { ! fileName.remove(".xml"); ! } ! ! fileName.append(".xml"); ! std::string file = fileName.ascii(); ! if( _plotWidget->isActive() ) { ! // see save project ! // TODO FIXME ! // _mediator->writeDataFile( fileName ); } ! else { ! QMessageBox::warning( 0, "Model Error", ! "No graph activated: Click on the graph!", QMessageBox::Ok, QMessageBox::NoButton, QMessageBox::NoButton ); - } - } - else if( filter == "Text Files (*.txt *.TXT)" ) - { - if( fileName.find(".txt") != -1 ) fileName.remove(".txt"); - if( fileName.find(".TXT") != -1 ) fileName.remove(".TXT"); - - std::string file = fileName.ascii(); - if( _plotWidget->isActive() ) - { - // see save project - _plotWidget->exportActiveGraph(file,"txt"); } - else - { - QMessageBox::warning( 0, "Model Error", - "No graph activated: Click on the graph!", - QMessageBox::Ok, - QMessageBox::NoButton, - QMessageBox::NoButton ); - } - } } delete fd; --- 1064,1111 ---- fd->setCaption( tr("Export Data") ); fd->setMode( QFileDialog::AnyFile ); ! fd->setFilter( "Text files (*.txt *.TXT)" ); fd->setViewMode( QFileDialog::List ); fd->setDir( "~/echempp/data" ); QString fileName; if ( fd->exec() == QDialog::Accepted ) { ! fileName = fd->selectedFile(); ! std::ofstream ofs(fileName.ascii()); ! if(ofs) { ! // header ! ofs << "ModSim ASCII export\n"; ! try{ ! // units ! ofs << ep->get_meas_data()->unitsymbol_i() << " " ! << ep->get_meas_data()->unitsymbol_d() << " " ! << ep->get_meas_data()->unitsymbol_r() << "\n"; ! // data in three colums seperated by colons ! boost::tuple<double,double,double> tp; ! for(unsigned int i=0; i < ep->get_meas_data()->size_i(); ++i) ! { ! tp = ep->get_meas_data()->get_values(i); ! ofs << tp.get<0>() << ", " << tp.get<1>() << ", " << tp.get<2>() << "\n"; ! } ! ofs.close(); ! } ! catch(std::exception& e) ! { ! QMessageBox::warning( 0, "Export data error", ! e.what(), ! QMessageBox::Ok, ! QMessageBox::NoButton, ! QMessageBox::NoButton ); ! } } ! else { ! QMessageBox::warning( 0, "File not found error", ! "Could not open file for writing", QMessageBox::Ok, QMessageBox::NoButton, QMessageBox::NoButton ); } } delete fd; *************** *** 1091,1120 **** } - - - - // void - // ModelMainWindow::writeOutData( QFile* outFile, const std::vector<std::vector<double> >& data ) - // { - - // QTextStream outStream( outFile ); - - // uint_t i=0; - // uint_t j; - // for(;i<data.size();++i) - // { - // for(j=0;j<data[i].size();++j) - // { - // outStream << data[i][j] << "\t"; - // } - // outStream << "\n"; - // } - - // } - - - - - } } --- 1155,1158 ---- Index: solverDialog.cpp =================================================================== RCS file: /cvsroot/echempp/GUI/Windows/Qt/EChem++/Model/solverDialog.cpp,v retrieving revision 1.89 retrieving revision 1.90 diff -C2 -d -r1.89 -r1.90 *** solverDialog.cpp 22 Dec 2007 15:53:16 -0000 1.89 --- solverDialog.cpp 27 Mar 2008 13:11:55 -0000 1.90 *************** *** 89,92 **** --- 89,93 ---- #include <qradiobutton.h> #include <qpushbutton.h> + #include <qfiledialog.h> #include <ctime> *************** *** 161,166 **** _mainWindow->getActiveConditionData(); ! _cond_data->potentialControlled = true; ! _cond_data->currentControlled = false; _cond_data->sc.TOL = 2.0e-2; _cond_data->sc.resATOL = 1.0e-3; --- 162,167 ---- _mainWindow->getActiveConditionData(); ! _cond_data->ec.potentialControlled = true; ! _cond_data->ec.currentControlled = false; _cond_da... 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