#include "mainwindow.h" #include #include #include #include #include #include #include #include #include #include "aboutdialog.h" #include "listvaluesdialog.h" #include "numberprecisiondialog.h" #include "plotcolorsdialog.h" #include "inputfiledialog.h" #include "spinboxdelegate.h" #include "doublespinboxdelegate.h" #include /** * The Constructor initialises the GUI and connects signals and slots. * Default colors will be set as well as a settings file containing saved examples. If examples are found, they will be loaded in the QComboBox. * @param parent * @param fl */ MainWindow::MainWindow(QWidget* parent, Qt::WindowFlags fl) : QMainWindow( parent, fl ), Ui::MainWindow() { setupUi(this); setupApplicationSettings(); numberPrecision = 3; int maxHKL = 15; pushButton_listPositions->setEnabled( false ); connect( actionAbout_Qt, SIGNAL(triggered()), qApp, SLOT(aboutQt()) ); connect( actionAbout, SIGNAL(triggered()), this, SLOT(about()) ); // input selection table tableWidget_selection->verticalHeader()->hide(); tableWidget_selection->horizontalHeader()->hide(); tableWidget_selection->horizontalHeader()->setStretchLastSection( true ); tableWidget_selection->setEditTriggers( QAbstractItemView::NoEditTriggers ); tableWidget_selection->setCurrentCell( 0, 0 ); // table for atomic properties tableWidget_atoms->verticalHeader()->hide(); tableWidget_atoms->horizontalHeader()->show(); tableWidget_atoms->horizontalHeader()->setHighlightSections( false ); tableWidget_atoms->setItemDelegateForColumn( 1, new DoubleSpinBoxDelegate( numberPrecision ) ); tableWidget_atoms->setItemDelegateForColumn( 2, new DoubleSpinBoxDelegate( numberPrecision ) ); tableWidget_atoms->setItemDelegateForColumn( 3, new DoubleSpinBoxDelegate( numberPrecision ) ); tableWidget_atoms->setItemDelegateForColumn( 4, new DoubleSpinBoxDelegate( numberPrecision ) ); tableWidget_atoms->setItemDelegateForColumn( 5, new DoubleSpinBoxDelegate( numberPrecision ) ); tableWidget_atoms->setItemDelegateForColumn( 6, new DoubleSpinBoxDelegate( numberPrecision ) ); tableWidget_atoms->setItemDelegateForColumn( 7, new DoubleSpinBoxDelegate( numberPrecision ) ); tableWidget_atoms->setItemDelegateForColumn( 8, new DoubleSpinBoxDelegate( numberPrecision ) ); tableWidget_atoms->horizontalHeaderItem(0)->setToolTip( "Atom name" ); tableWidget_atoms->horizontalHeaderItem(1)->setToolTip( "b_coherent [fm]
coherent scattering length" ); tableWidget_atoms->horizontalHeaderItem(2)->setToolTip( "σ_inc [barns]
incoherent scattering cross section" ); tableWidget_atoms->horizontalHeaderItem(3)->setToolTip( "σ_abs [barns]
absorption cross section" ); tableWidget_atoms->horizontalHeaderItem(4)->setToolTip( "Molar mass [u]" ); tableWidget_atoms->horizontalHeaderItem(5)->setToolTip( "Site occupation factor" ); tableWidget_atoms->horizontalHeaderItem(6)->setToolTip( "x-positon
Wyckoff position" ); tableWidget_atoms->horizontalHeaderItem(7)->setToolTip( "y-positon
Wyckoff position" ); tableWidget_atoms->horizontalHeaderItem(8)->setToolTip( "z-positon
Wyckoff position" ); // table for texture properties tableWidget_texture->verticalHeader()->hide(); tableWidget_texture->horizontalHeader()->show(); tableWidget_texture->horizontalHeader()->setHighlightSections( false ); tableWidget_texture->setItemDelegateForColumn( 0, new SpinBoxDelegate( maxHKL ) ); tableWidget_texture->setItemDelegateForColumn( 1, new SpinBoxDelegate( maxHKL ) ); tableWidget_texture->setItemDelegateForColumn( 2, new SpinBoxDelegate( maxHKL ) ); tableWidget_texture->setItemDelegateForColumn( 3, new DoubleSpinBoxDelegate( numberPrecision ) ); tableWidget_texture->setItemDelegateForColumn( 4, new DoubleSpinBoxDelegate( numberPrecision ) ); initSpaceGroups(); widget_plot_attenuation->xAxis->setLabel( "neutron wavelength [" + QString(QChar(0xC5)) + "]" ); widget_plot_crosssections->xAxis->setLabel( "neutron wavelength [" + QString(QChar(0xC5)) + "]" ); widget_plot_attenuation->yAxis->setLabel("attenuation coefficient [1/cm]"); widget_plot_crosssections->yAxis->setLabel("cross section [barns]"); widget_plot_crosssections->xAxis->setRange(0, 10); widget_plot_crosssections->yAxis->setRange(0, 50); widget_plot_crosssections->setInteractions(QCP::iRangeDrag | QCP::iRangeZoom | QCP::iSelectAxes | QCP::iSelectLegend ); widget_plot_attenuation->xAxis->setRange(0, 10); widget_plot_attenuation->yAxis->setRange(0, 1); widget_plot_attenuation->setInteractions(QCP::iRangeDrag | QCP::iRangeZoom | QCP::iSelectAxes | QCP::iSelectLegend ); for( int i=0; i<8; i++ ) { widget_plot_crosssections->addGraph(); widget_plot_crosssections->graph(i)->setLineStyle( QCPGraph::lsLine ); widget_plot_crosssections->graph(i)->setScatterStyle( QCPScatterStyle::ssNone ); } widget_plot_crosssections->graph(0)->setPen( QPen(QColor("#00ff00")) ); widget_plot_crosssections->graph(0)->setName( "coherent elastic" ); widget_plot_crosssections->graph(1)->setPen( QPen(QColor("#0000ff")) ); widget_plot_crosssections->graph(1)->setName( "coherent inelastic" ); widget_plot_crosssections->graph(2)->setPen( QPen(QColor("#00ffff")) ); widget_plot_crosssections->graph(2)->setName( "incoherent elastic" ); widget_plot_crosssections->graph(3)->setPen( QPen(QColor("#ff00ff")) ); widget_plot_crosssections->graph(3)->setName( "incoherent inelastic" ); widget_plot_crosssections->graph(4)->setPen( QPen(QColor("#ff0000")) ); widget_plot_crosssections->graph(4)->setName( "absorption" ); widget_plot_crosssections->graph(5)->setPen( QPen(QColor("#000000")) ); widget_plot_crosssections->graph(5)->setName( "total" ); widget_plot_crosssections->graph(6)->setPen( QPen(QColor("#00BBBB")) ); widget_plot_crosssections->graph(6)->setName( "sph" ); widget_plot_crosssections->graph(7)->setPen( QPen(QColor("#CCCC00")) ); widget_plot_crosssections->graph(7)->setName( "mph" ); widget_plot_attenuation->addGraph(); widget_plot_attenuation->graph(0)->setLineStyle( QCPGraph::lsLine ); widget_plot_attenuation->graph(0)->setScatterStyle( QCPScatterStyle::ssNone ); widget_plot_attenuation->graph(0)->setPen( QPen(QColor("#000000")) ); widget_plot_attenuation->graph(0)->setName( "attenuation coeff." ); // add menu for copying and saving the plot showLegend = new QAction( "&Show legen&d", this ); showLegend->setShortcut( QKeySequence("Ctrl+D") ); showLegend->setStatusTip( "Show plot legend" ); showLegend->setCheckable( true ); showLegend->setChecked( true ); listPlot = new QAction( "&List Plot", this ); listPlot->setShortcut( QKeySequence("Ctrl+L") ); listPlot->setStatusTip( "Show all plot values in a list" ); savePlot = new QAction( "&Save Plot", this ); savePlot->setShortcut( QKeySequence("Ctrl+S") ); savePlot->setStatusTip( "Save all plot values in a text file" ); listHKL = new QAction( "List &hkl", this ); listHKL->setShortcut( QKeySequence("Ctrl+H") ); listHKL->setStatusTip( "Show all hkl reflections in a list" ); menuXAxis = new QMenu( "X axis", plotMenu ); xAxisUnit = new QActionGroup( menuXAxis ); xAxisWavelength = new QAction( "Neutron wavelength [" + QString(QChar(0xC5)) + "]", xAxisUnit); xAxisWavelength->setStatusTip( "Show neutron wavelength on X axis" ); xAxisWavelength->setCheckable( true ); xAxisWavelength->setChecked( true ); xAxisEnergy = new QAction( "Neutron energy [eV]", xAxisUnit ); xAxisEnergy->setStatusTip( "Show neutron energy on X axis" ); xAxisEnergy->setCheckable( true ); xAxisEnergy->setChecked( false ); xAxisUnit->setExclusive( true ); menuXAxis->addActions( xAxisUnit->actions() ); connect( xAxisUnit, SIGNAL(triggered(QAction*)), this, SLOT(onXAxisUnitTriggered(QAction*)) ); xAxisScaling = new QActionGroup( menuXAxis ); xAxisLinear = new QAction( "Linear", xAxisScaling ); xAxisLinear->setStatusTip( "Turn X axis into linear scale." ); xAxisLinear->setCheckable( true ); xAxisLinear->setChecked( true ); xAxisLog10 = new QAction( "Log10", xAxisScaling ); xAxisLog10->setStatusTip( "Turn X axis into log10 scale." ); xAxisLog10->setCheckable( true ); xAxisLog10->setChecked( false ); xAxisScaling->setExclusive( true ); menuXAxis->addSeparator(); menuXAxis->addActions( xAxisScaling->actions() ); connect( xAxisScaling, SIGNAL(triggered(QAction*)), this, SLOT(onXAxisScalingTriggered(QAction*)) ); plotMenu->addMenu( menuXAxis ); menuYAxis = new QMenu( "Y axis", plotMenu ); yAxisScaling = new QActionGroup( menuYAxis ); yAxisLinear = new QAction( "Linear", yAxisScaling ); yAxisLinear->setStatusTip( "Turn Y axis into linear scale." ); yAxisLinear->setCheckable( true ); yAxisLinear->setChecked( true ); yAxisLog10 = new QAction( "Log10", yAxisScaling); yAxisLog10->setStatusTip( "Turn Y axis into log10 scale." ); yAxisLog10->setCheckable( true ); yAxisLog10->setChecked( false ); yAxisScaling->setExclusive( true ); menuYAxis->addActions( yAxisScaling->actions() ); connect( yAxisScaling, SIGNAL(triggered(QAction*)), this, SLOT(onYAxisScalingTriggered(QAction*)) ); plotMenu->addMenu( menuYAxis ); plotMenu->addAction( showLegend ); plotMenu->addSeparator(); plotMenu->addAction( listPlot ); plotMenu->addAction( savePlot ); plotMenu->addAction( listHKL ); connect( showLegend, SIGNAL(toggled(bool)), this, SLOT(toggleLegend(bool)) ); connect( listPlot, SIGNAL(triggered()), this, SLOT(listPlotValues()) ); connect( savePlot, SIGNAL(triggered()), this, SLOT(savePlotValues()) ); connect( listHKL, SIGNAL(triggered()), this, SLOT(listHKLValues()) ); connect( toolButton_plot, SIGNAL(clicked()), this, SLOT(plotCrosssections()) ); connect( comboBox_entries, SIGNAL(currentIndexChanged(QString)), this, SLOT(refreshForm(QString)) ); connect( comboBox_spaceGroupNo, SIGNAL(currentIndexChanged(QString)), this, SLOT( disableLatticeBox(QString)) ); connect( pushButtonDelete, SIGNAL(clicked()), this, SLOT(deleteSample()) ); connect( pushButtonSave, SIGNAL(clicked()), this, SLOT(writeSamplesFile()) ); // connect slots that takes care that when an axis is selected, only that direction can be dragged and zoomed: connect( widget_plot_crosssections, SIGNAL(mousePress(QMouseEvent*)), this, SLOT(mousePress()) ); connect( widget_plot_attenuation, SIGNAL(mousePress(QMouseEvent*)), this, SLOT(mousePress()) ); connect( widget_plot_crosssections, SIGNAL(mouseWheel(QWheelEvent*)), this, SLOT(mouseWheel()) ); connect( widget_plot_attenuation, SIGNAL(mouseWheel(QWheelEvent*)), this, SLOT(mouseWheel()) ); // setup policy and connect slot for context menu popup: widget_plot_crosssections->setContextMenuPolicy(Qt::CustomContextMenu); widget_plot_attenuation->setContextMenuPolicy(Qt::CustomContextMenu); connect( widget_plot_crosssections, SIGNAL(customContextMenuRequested(QPoint)), this, SLOT(contextMenuRequest(QPoint)) ); connect( widget_plot_attenuation, SIGNAL(customContextMenuRequested(QPoint)), this, SLOT(contextMenuRequest(QPoint)) ); // style options QStringList styleList = QStyleFactory::keys(); for ( QStringList::Iterator it = styleList.begin(); it != styleList.end(); it++ ) { QAction* styleEntry = new QAction( *it, this ); menu_style->addAction( styleEntry ); } connect( menu_style, SIGNAL(triggered(QAction*)), this, SLOT(changeStyle(QAction*)) ); connect( action_plot_colors, SIGNAL(triggered()), this, SLOT(changePlotColors()) ); connect( action_input_file, SIGNAL(triggered()), this, SLOT(changeInputFile()) ); calc.moveToThread( &thread ); connect( &thread, SIGNAL(started()), &calc, SLOT(calculateCrosssections()) ); connect( &thread, SIGNAL(finished()), this, SLOT(onThreadFinished()) ); nLambda = 300; lambdaBegin = 0.0; lambdaEnd = 8.0; max_hkl = 8; sampleTemperature = 300.0; // this is our input file QFileInfo fileInfo( _settingsPath,"examples.txt" ); if ( fileInfo.exists() ) { inputFileName = fileInfo.filePath(); readSamplesFile(); } else { //firstUse(); } disableLatticeBox( comboBox_spaceGroupNo->currentText() ); // TODO: implement Settings for all program parameters restoreApplicationSettings(); } /** * Destructor */ MainWindow::~MainWindow() { } void MainWindow::setupApplicationSettings() { /* find the settings file of the scanControl program */ #if defined(Q_OS_WIN) #ifdef _MSC_VER char* buf = 0; size_t sz = 0; if( _dupenv_s(&buf, &sz, "APPDATA") == 0 ) { _settingsPath = QDir( QString::fromLocal8Bit(buf) ); free( buf ); } #else _settingsPath = QDir( QString::fromLocal8Bit(getenv("APPDATA")) ); #endif // _MSC_VER if( !_settingsPath.exists("nxsPlotter") ) _settingsPath.mkdir( "nxsPlotter" ); _settingsPath.cd( "nxsPlotter" ); #else _settingsPath = QDir::home(); if( !_settingsPath.exists(".nxsPlotter") ) _settingsPath.mkdir( ".nxsPlotter" ); _settingsPath.cd( ".nxsPlotter" ); #endif // Q_OS_WIN QFileInfo fi( _settingsPath, "settings.conf" ); /* QSettings creates the file on the very first program start */ _settings = new QSettings( fi.absoluteFilePath(), QSettings::IniFormat, this ); _programversion = 0.0; #if defined(VER) QString version(VER); if( !version.isEmpty() ) _programversion = version.toFloat(); #endif } void MainWindow::restoreApplicationSettings() { /* restore the application version */ if( 1 /*fabs(_settings->value("nxsPlotter/version", 0 ).toFloat()-_programversion) < 1E-6*/ ) { /* restore the application geometry */ this->move( _settings->value("window/position", QPoint(200, 200)).toPoint() ); this->resize( _settings->value("window/size", QSize(600, 600)).toSize() ); if( _settings->value( "window/fullscreen", false ).toBool() ) this->setWindowState( Qt::WindowMaximized ); this->restoreState( _settings->value( "window/state" ).toByteArray() ); this->splitter->restoreState( _settings->value( "window/splitter" ).toByteArray() ); numberPrecision = _settings->value("calcspecs/decimalplaces", 6).toUInt(); lambdaBegin = _settings->value("calcspecs/startwavelength", 0.01).toDouble(); lambdaEnd = _settings->value("calcspecs/stopwavelength", 20.0).toDouble(); nLambda = _settings->value("calcspecs/samplingpoints", 1000).toUInt(); max_hkl = _settings->value("calcspecs/maxhkl", 8).toUInt(); sampleTemperature = _settings->value("calcspecs/sampletemperature", 296.0).toDouble(); action_auto_resize->setChecked( _settings->value("diagram/axesautoscale", true).toBool() ); showLegend->setChecked( _settings->value("diagram/showlegend", true).toBool() ); for( int i=0; iactions().size(); i++ ) { if( xAxisScaling->actions().at(i)->text().compare( _settings->value("diagram/xaxisscale", "Linear").toString() ) == 0 ) { xAxisScaling->actions().at(i)->trigger(); break; } } for( int i=0; iactions().size(); i++ ) { if( yAxisScaling->actions().at(i)->text().compare( _settings->value("diagram/yaxisscale", "Linear").toString() ) == 0 ) { yAxisScaling->actions().at(i)->trigger(); break; } } for( int i=0; iactions().size(); i++ ) { if( xAxisUnit->actions().at(i)->text().compare( _settings->value("diagram/xaxisunit", "Neutron energy [eV]").toString() ) == 0 ) { xAxisUnit->actions().at(i)->trigger(); break; } } } else { _settings->clear(); } } /*! \fn MainWindow::plotCrosssections() */ /** * This function plots a new diagram by setting the sample parameter before and calculating the cross sections. */ void MainWindow::plotCrosssections() { statusBar()->showMessage( "Calculating..." ); setSampleProperties(); toolButton_plot->setDisabled( true ); groupBox_diagram->setDisabled( true ); calc.moveToThread( &thread ); calc.setCalculationRange( lambdaBegin, lambdaEnd, nLambda ); thread.start(); } /*! \fn MainWindow::setSampleProperties() */ /** * This function sets the sample parameters from the GUI and sends them to the BraggEdgeCalculator object. */ void MainWindow::setSampleProperties() { calc.unitcell = nxs_newUnitCell(); calc.unitcell.a = doubleSpinBox_lattice_a->value(); calc.unitcell.b = doubleSpinBox_lattice_b->value(); calc.unitcell.c = doubleSpinBox_lattice_c->value(); calc.unitcell.alpha = doubleSpinBox_lattice_alpha->value(); calc.unitcell.beta = doubleSpinBox_lattice_beta->value(); calc.unitcell.gamma = doubleSpinBox_lattice_gamma->value(); #ifdef _MSC_VER int length = comboBox_spaceGroupNo->currentText().toLatin1().length() + 1; strcpy_s( calc.unitcell.spaceGroup, length, comboBox_spaceGroupNo->currentText().toLatin1().constData() ); #else strcpy( calc.unitcell.spaceGroup,comboBox_spaceGroupNo->currentText().toLatin1().constData() ); #endif calc.unitcell.debyeTemp = doubleSpinBox_debyetemp->value(); calc.unitcell.mph_c2 = doubleSpinBox_mph_c2->value(); calc.unitcell.maxHKL_index = max_hkl; nxs_initUnitCell( &(calc.unitcell) ); calc.unitcell.temperature = sampleTemperature; pushButton_listPositions->setEnabled( true ); // add atom infos NXS_AtomInfo ai; for( int i=0; irowCount(); i++ ) { #ifdef _MSC_VER length = tableWidget_atoms->item( i, 0 )->text().toLatin1().length() + 1; strcpy_s( ai.label, length, tableWidget_atoms->item( i, 0 )->text().toLatin1().constData() ); #else strcpy( ai.label, tableWidget_atoms->item( i, 0 )->text().toLatin1().constData() ); #endif ai.b_coherent = tableWidget_atoms->item( i, 1 )->data(Qt::EditRole).toDouble(); ai.sigmaIncoherent = tableWidget_atoms->item( i, 2 )->data(Qt::EditRole).toDouble(); ai.sigmaAbsorption = tableWidget_atoms->item( i, 3 )->data(Qt::EditRole).toDouble(); ai.molarMass = tableWidget_atoms->item( i, 4 )->data(Qt::EditRole).toDouble(); double tmp = tableWidget_atoms->item( i, 5 )->data(Qt::EditRole).toDouble(); if( tmp > 1.0 ) { ai.debyeTemp = tmp; ai.siteOccupation = 1.0; } else { ai.debyeTemp = -1.0; ai.siteOccupation = tmp; } ai.x[0] = tableWidget_atoms->item( i, 6 )->data(Qt::EditRole).toDouble(); ai.y[0] = tableWidget_atoms->item( i, 7 )->data(Qt::EditRole).toDouble(); ai.z[0] = tableWidget_atoms->item( i, 8 )->data(Qt::EditRole).toDouble(); nxs_addAtomInfo( &(calc.unitcell), ai ); } nxs_initHKL( &(calc.unitcell) ); // add texture textureVector.clear(); if( checkBox_enableTexture->checkState()==Qt::Checked ) { for( int i=0; irowCount(); i++ ) { NXS_Texture tex; tex.a = tableWidget_texture->item( i, 0 )->data(Qt::EditRole).toInt(); tex.b = tableWidget_texture->item( i, 1 )->data(Qt::EditRole).toInt(); tex.c = tableWidget_texture->item( i, 2 )->data(Qt::EditRole).toInt(); tex.r = tableWidget_texture->item( i, 3 )->data(Qt::EditRole).toDouble(); tex.f = tableWidget_texture->item( i, 4 )->data(Qt::EditRole).toDouble(); textureVector.push_back( tex ); } } calc.setMarchDollaseTexture( &textureVector ); } /*! \fn MainWindow::readSamplesFile() */ void MainWindow::readSamplesFile() { disconnect( comboBox_entries, SIGNAL(currentIndexChanged(QString)), this, SLOT(refreshForm(QString)) ); comboBox_entries->clear(); connect( comboBox_entries, SIGNAL(currentIndexChanged(QString)), this, SLOT(refreshForm(QString)) ); QFileInfo fi = QFileInfo( inputFileName ); QFile file( inputFileName ); if ( !fi.exists() || !fi.isReadable() || !file.open(QFile::ReadOnly | QFile::Text) ) { QMessageBox::warning(this, "Warning!", "Cannot read file "+inputFileName+":\n"+file.errorString()+"."); } else { QSettings settings( inputFileName, QSettings::IniFormat ); QStringList examplesList = settings.childGroups(); examplesList.sort(); comboBox_entries->addItems( examplesList ); } } /*! \fn MainWindow::writeSamplesFile() */ void MainWindow::writeSamplesFile() { QString entry = comboBox_entries->currentText(); QMessageBox::StandardButton ret; ret = QMessageBox::warning(this, "nxsPlotter", "Are you sure to save \""+entry+"\"?\n(Existing values will be overwritten!)", QMessageBox::Yes | QMessageBox::No); if ( ret==QMessageBox::Yes ) { QSettings settings( inputFileName, QSettings::IniFormat ); settings.remove( entry ); settings.setValue( entry+"/space_group", comboBox_spaceGroupNo->currentText() ); settings.setValue( entry+"/lattice_a", QString::number(doubleSpinBox_lattice_a->value(),'g',numberPrecision) ); settings.setValue( entry+"/lattice_b", QString::number(doubleSpinBox_lattice_b->value(),'g',numberPrecision) ); settings.setValue( entry+"/lattice_c", QString::number(doubleSpinBox_lattice_c->value(),'g',numberPrecision) ); settings.setValue( entry+"/lattice_alpha", QString::number(doubleSpinBox_lattice_alpha->value(),'g',numberPrecision) ); settings.setValue( entry+"/lattice_beta", QString::number(doubleSpinBox_lattice_beta->value(),'g',numberPrecision) ); settings.setValue( entry+"/lattice_gamma", QString::number(doubleSpinBox_lattice_gamma->value(),'g',numberPrecision) ); settings.setValue( entry+"/debye_temp", QString::number(doubleSpinBox_debyetemp->value(),'g',numberPrecision) ); settings.setValue( entry+"/mph_c2", QString::number(doubleSpinBox_mph_c2->value(),'g',numberPrecision) ); for( int i=0; irowCount(); i++ ) { QString atomString; atomString = tableWidget_atoms->item( i, 0 )->text(); atomString += " " + QString::number(tableWidget_atoms->item( i, 1 )->data(Qt::EditRole).toDouble(),'g',numberPrecision); atomString += " " + QString::number(tableWidget_atoms->item( i, 2 )->data(Qt::EditRole).toDouble(),'g',numberPrecision); atomString += " " + QString::number(tableWidget_atoms->item( i, 3 )->data(Qt::EditRole).toDouble(),'g',numberPrecision); atomString += " " + QString::number(tableWidget_atoms->item( i, 4 )->data(Qt::EditRole).toDouble(),'g',numberPrecision); atomString += " " + QString::number(tableWidget_atoms->item( i, 5 )->data(Qt::EditRole).toDouble(),'g',numberPrecision); atomString += " " + QString::number(tableWidget_atoms->item( i, 6 )->data(Qt::EditRole).toDouble(),'g',numberPrecision); atomString += " " + QString::number(tableWidget_atoms->item( i, 7 )->data(Qt::EditRole).toDouble(),'g',numberPrecision); atomString += " " + QString::number(tableWidget_atoms->item( i, 8 )->data(Qt::EditRole).toDouble(),'g',numberPrecision); QString num; settings.setValue( entry+"/atom"+num.setNum(i), atomString ); } disconnect( comboBox_entries, SIGNAL(currentIndexChanged(QString)), this, SLOT(refreshForm(QString)) ); comboBox_entries->clear(); QStringList examplesList = settings.childGroups(); examplesList.sort(); comboBox_entries->addItems( examplesList ); comboBox_entries->setCurrentIndex( comboBox_entries->findText(entry) ); connect( comboBox_entries, SIGNAL(currentIndexChanged(QString)), this, SLOT(refreshForm(QString)) ); } } /*! \fn MainWindow::deleteSample() */ void MainWindow::deleteSample() { QString entry = comboBox_entries->currentText(); QMessageBox::StandardButton ret; ret = QMessageBox::warning(this, "nxsPlotter", "Are you sure to delete \""+entry+"\"?\n", QMessageBox::Yes | QMessageBox::No); if ( ret==QMessageBox::Yes ) { comboBox_entries->removeItem( comboBox_entries->currentIndex() ); QSettings settings( inputFileName, QSettings::IniFormat ); settings.remove( entry ); } } /*! \fn MainWindow::refreshForm( QString ) */ void MainWindow::refreshForm( QString entry ) { QSettings settings( inputFileName, QSettings::IniFormat ); doubleSpinBox_lattice_a->setValue( settings.value(entry+"/lattice_a", 0.0).toDouble() ); doubleSpinBox_lattice_b->setValue( settings.value(entry+"/lattice_b", 0.0).toDouble() ); doubleSpinBox_lattice_c->setValue( settings.value(entry+"/lattice_c", 0.0).toDouble() ); doubleSpinBox_lattice_alpha->setValue( settings.value(entry+"/lattice_alpha", 0.0).toDouble() ); doubleSpinBox_lattice_beta->setValue( settings.value(entry+"/lattice_beta", 0.0).toDouble() ); doubleSpinBox_lattice_gamma->setValue( settings.value(entry+"/lattice_gamma", 0.0).toDouble() ); doubleSpinBox_debyetemp->setValue( settings.value(entry+"/debye_temp", 0.0).toDouble() ); doubleSpinBox_mph_c2->setValue( settings.value(entry+"/mph_c2", 0.0).toDouble() ); int index = comboBox_spaceGroupNo->findText( settings.value(entry+"/space_group").toString() ); comboBox_spaceGroupNo->setCurrentIndex( 0 ); comboBox_spaceGroupNo->setCurrentIndex( index ); settings.beginGroup( entry ); while( tableWidget_atoms->rowCount() ) tableWidget_atoms->removeRow( tableWidget_atoms->rowCount()-1 ); QStringList atomInfos = settings.childKeys().filter( QRegExp("^atom\\d+$") ); for( int i=0; iinsertRow( i ); tableWidget_atoms->setRowHeight( i, 20 ); QString text = settings.value( atomInfos.at(i) ).toString(); QStringList values = text.split( " " ); QTableWidgetItem *item = new QTableWidgetItem( values.at(0) ); tableWidget_atoms->setItem( i, 0, item ); // for( int j; j<=8; j++ ) item = new QTableWidgetItem(); item->setData( Qt::EditRole, values.at(1) ); tableWidget_atoms->setItem( i, 1, item ); item = new QTableWidgetItem(); item->setData( Qt::EditRole, values.at(2) ); tableWidget_atoms->setItem( i, 2, item ); item = new QTableWidgetItem(); item->setData( Qt::EditRole, values.at(3) ); tableWidget_atoms->setItem( i, 3, item ); item = new QTableWidgetItem(); item->setData( Qt::EditRole, values.at(4) ); tableWidget_atoms->setItem( i, 4, item ); item = new QTableWidgetItem(); item->setData( Qt::EditRole, values.at(5) ); tableWidget_atoms->setItem( i, 5, item ); item = new QTableWidgetItem(); item->setData( Qt::EditRole, values.at(6) ); tableWidget_atoms->setItem( i, 6, item ); item = new QTableWidgetItem(); item->setData( Qt::EditRole, values.at(7) ); tableWidget_atoms->setItem( i, 7, item ); item = new QTableWidgetItem(); item->setData( Qt::EditRole, values.at(8) ); tableWidget_atoms->setItem( i, 8, item ); } tableWidget_atoms->resizeColumnsToContents(); if ( tableWidget_atoms->rowCount() > 0 ) toolButton_plot->setEnabled( true ); } /*! \fn MainWindow::disableLatticeBox( QString ) */ void MainWindow::disableLatticeBox( QString spaceGroup ) { const T_TabSgName *tsgn; const char *sgNumber = qstrdup( spaceGroup.toLatin1() ); T_SgInfo SgInfo; SgInfo.MaxList = 192; SgInfo.ListSeitzMx = (T_RTMx*)malloc( SgInfo.MaxList * sizeof(*SgInfo.ListSeitzMx) ); SgInfo.ListRotMxInfo = NULL; tsgn = FindTabSgNameEntry( sgNumber, 'A' ); InitSgInfo( &SgInfo ); SgInfo.TabSgName = tsgn; if ( tsgn ) SgInfo.GenOption = 1; ParseHallSymbol( tsgn->HallSymbol, &SgInfo ); CompleteSgInfo( &SgInfo ); switch( SgInfo.XtalSystem ) { /* XS_Cubic */ case 7: doubleSpinBox_lattice_a->setEnabled( true ); doubleSpinBox_lattice_b->setEnabled( false ); doubleSpinBox_lattice_c->setEnabled( false ); doubleSpinBox_lattice_alpha->setEnabled( false ); doubleSpinBox_lattice_alpha->setValue( 90.0 ); doubleSpinBox_lattice_beta->setEnabled( false ); doubleSpinBox_lattice_beta->setValue( 90.0 ); doubleSpinBox_lattice_gamma->setEnabled( false ); doubleSpinBox_lattice_gamma->setValue( 90.0 ); break; /* XS_Hexagonal */ case 6: doubleSpinBox_lattice_a->setEnabled( true ); doubleSpinBox_lattice_b->setEnabled( false ); doubleSpinBox_lattice_c->setEnabled( true ); doubleSpinBox_lattice_alpha->setEnabled( false ); doubleSpinBox_lattice_alpha->setValue( 90.0 ); doubleSpinBox_lattice_beta->setEnabled( false ); doubleSpinBox_lattice_beta->setValue( 90.0 ); doubleSpinBox_lattice_gamma->setEnabled( false ); doubleSpinBox_lattice_gamma->setValue( 120.0 ); break; /* XS_Trigonal */ case 5: doubleSpinBox_lattice_a->setEnabled( true ); doubleSpinBox_lattice_b->setEnabled( false ); doubleSpinBox_lattice_c->setEnabled( true ); doubleSpinBox_lattice_alpha->setEnabled( false ); doubleSpinBox_lattice_alpha->setValue( 90.0 ); doubleSpinBox_lattice_beta->setEnabled( false ); doubleSpinBox_lattice_beta->setValue( 90.0 ); doubleSpinBox_lattice_gamma->setEnabled( false ); doubleSpinBox_lattice_gamma->setValue( 120.0 ); break; /* XS_Tetragonal */ case 4: doubleSpinBox_lattice_a->setEnabled( true ); doubleSpinBox_lattice_b->setEnabled( false ); doubleSpinBox_lattice_c->setEnabled( true ); doubleSpinBox_lattice_alpha->setEnabled( false ); doubleSpinBox_lattice_alpha->setValue( 90.0 ); doubleSpinBox_lattice_beta->setEnabled( false ); doubleSpinBox_lattice_beta->setValue( 90.0 ); doubleSpinBox_lattice_gamma->setEnabled( false ); doubleSpinBox_lattice_gamma->setValue( 90.0 ); break; /* XS_Orthorhombic */ case 3: doubleSpinBox_lattice_a->setEnabled( true ); doubleSpinBox_lattice_b->setEnabled( true ); doubleSpinBox_lattice_c->setEnabled( true ); doubleSpinBox_lattice_alpha->setEnabled( false ); doubleSpinBox_lattice_alpha->setValue( 90.0 ); doubleSpinBox_lattice_beta->setEnabled( false ); doubleSpinBox_lattice_beta->setValue( 90.0 ); doubleSpinBox_lattice_gamma->setEnabled( false ); doubleSpinBox_lattice_gamma->setValue( 90.0 ); break; /* XS_Monoclinic */ case 2: doubleSpinBox_lattice_a->setEnabled( true ); doubleSpinBox_lattice_b->setEnabled( true ); doubleSpinBox_lattice_c->setEnabled( true ); doubleSpinBox_lattice_alpha->setEnabled( false ); doubleSpinBox_lattice_alpha->setValue( 90.0 ); doubleSpinBox_lattice_beta->setEnabled( true ); doubleSpinBox_lattice_gamma->setEnabled( false ); doubleSpinBox_lattice_gamma->setValue( 90.0 ); break; /* XS_Triclinic */ case 1: doubleSpinBox_lattice_a->setEnabled( true ); doubleSpinBox_lattice_b->setEnabled( true ); doubleSpinBox_lattice_c->setEnabled( true ); doubleSpinBox_lattice_alpha->setEnabled( true ); doubleSpinBox_lattice_beta->setEnabled( true ); doubleSpinBox_lattice_gamma->setEnabled( true ); break; /* XS_Unknown */ default: doubleSpinBox_lattice_a->setEnabled( true ); doubleSpinBox_lattice_b->setEnabled( true ); doubleSpinBox_lattice_c->setEnabled( true ); doubleSpinBox_lattice_alpha->setEnabled( true ); doubleSpinBox_lattice_beta->setEnabled( true ); doubleSpinBox_lattice_gamma->setEnabled( true ); break; } } void MainWindow::toggleLegend(bool show) { widget_plot_attenuation->legend->setVisible( show ); widget_plot_attenuation->replot(); widget_plot_crosssections->legend->setVisible( show ); widget_plot_crosssections->replot(); } /*! \fn MainWindow::savePlotValues() */ /** * This function saves the plot values from the diagram to a tabulated text file. A file dialog will be called. */ void MainWindow::savePlotValues() { QString fileName = QFileDialog::getSaveFileName( this, "Save Plot" ); if ( fileName.isEmpty() ) return; QFile file( fileName ); if (!file.open(QIODevice::WriteOnly | QIODevice::Text)) return; QTextStream out( &file ); QString text, str1, str2; str1.setNum( numberPrecision ); str2.setNum( numberPrecision+8 ); if( stackedWidget_plots->currentIndex() == 0 ) { str1 = "%."+str1+"f "+"%"+str2+"."+str1+"f "+"%"+str2+"."+str1+"f "+"%"+str2+"."+str1+"f "+"%"+str2+"."+str1+"f "+"%"+str2+"."+str1+"f "+"%"+str2+"."+str1+"f"; out << "# lambda[A] coh_el[barns] coh_inel[barns] inc_el[barns] inc_inel[barns] abs[barns] total[barns]" << endl; out.setRealNumberPrecision( numberPrecision ); out.setRealNumberNotation( QTextStream::FixedNotation ); for( int i=0; icurrentIndex() == 1 ) { str1 = "%."+str1+"f "+"%"+str2+"."+str1+"f"; out << "# lambda[A] att.coeff.[cm-1]" << endl; out.setRealNumberPrecision( numberPrecision ); out.setRealNumberNotation( QTextStream::FixedNotation ); for( int i=0; icurrentText() ); QString text, str1, str2; str1.setNum( numberPrecision ); str2.setNum( numberPrecision+8 ); QTextStream out(&text); if( stackedWidget_plots->currentIndex() == 0 ) { str1 = "%."+str1+"f "+"%"+str2+"."+str1+"f "+"%"+str2+"."+str1+"f "+"%"+str2+"."+str1+"f "+"%"+str2+"."+str1+"f "+"%"+str2+"."+str1+"f "+"%"+str2+"."+str1+"f"; out << "# lambda[A] coh_el[barns] coh_inel[barns] inc_el[barns] inc_inel[barns] abs[barns] total[barns]" << endl; out.setRealNumberPrecision( numberPrecision ); out.setRealNumberNotation( QTextStream::FixedNotation ); for( int i=0; icurrentIndex() == 1 ) { str1 = "%."+str1+"f "+"%"+str2+"."+str1+"f"; out << "# lambda[A] att.coeff.[cm-1]" << endl; out.setRealNumberPrecision( numberPrecision ); out.setRealNumberNotation( QTextStream::FixedNotation ); for( int i=0; icurrentText() ); QString text, str1, str2; str1.setNum( numberPrecision ); str2.setNum( numberPrecision+8 ); str1 = "%2i %2i %2i %8i %"+str2+"."+str1+"f %"+str2+"."+str1+"f"; QTextStream out(&text); out << "# hkl multiplicity d_hkl |F|^2" << endl; out.setRealNumberPrecision( numberPrecision ); out.setRealNumberNotation( QTextStream::FixedNotation ); for( unsigned int i=0; itext() ) ); } /** * This function will call a dialog asking if you really want to quit the program. * @param event a QCloseEvent called by the user */ void MainWindow::closeEvent(QCloseEvent *event) { QMessageBox::StandardButton ret; ret = QMessageBox::warning(this, "nxsPlotter", "Do you really want to quit?\n", QMessageBox::Yes | QMessageBox::No); if ( ret == QMessageBox::Yes ) { _settings->setValue("nxsPlotter/version", QString::number(this->_programversion,'f',1) ); _settings->setValue( "window/state", this->saveState() ); _settings->setValue( "window/splitter", this->splitter->saveState() ); if( this->isMaximized() ) _settings->setValue( "window/fullscreen", this->isMaximized() ); else { _settings->setValue( "window/size", this->size() ); _settings->setValue( "window/position", this->pos() ); _settings->setValue( "window/fullscreen", this->isMaximized() ); } _settings->setValue( "calcspecs/decimalplaces", numberPrecision ); _settings->setValue( "calcspecs/startwavelength", lambdaBegin ); _settings->setValue( "calcspecs/stopwavelength", lambdaEnd ); _settings->setValue( "calcspecs/samplingpoints", nLambda ); _settings->setValue( "calcspecs/maxhkl", max_hkl ); _settings->setValue( "calcspecs/sampletemperature", sampleTemperature ); _settings->setValue( "diagram/axesautoscale", action_auto_resize->isChecked() ); _settings->setValue( "diagram/showlegend", showLegend->isChecked() ); _settings->setValue( "diagram/xaxisscale", xAxisScaling->checkedAction()->text() ); _settings->setValue( "diagram/xaxisunit", xAxisUnit->checkedAction()->text() ); _settings->setValue( "diagram/yaxisscale", yAxisScaling->checkedAction()->text() ); event->accept(); } else event->ignore(); } /*! \fn MainWindow::on_action_number_precision_triggered() */ /** * This function calls a dialog to set the number precision (decimal places). */ void MainWindow::on_action_number_precision_triggered() { NumberPrecisionDialog dlg( this ); dlg.setNumberPrecision( numberPrecision); dlg.setStartWavelength( lambdaBegin ); dlg.setStopWavelength( lambdaEnd ); dlg.setSamplingPoints( nLambda); dlg.setMaxHKL( max_hkl ); dlg.setTemperature( sampleTemperature ); if ( dlg.exec() ) { changeNumberPrecision(); numberPrecision = dlg.getNumberPrecision(); lambdaBegin = dlg.getStartWavelength(); lambdaEnd = dlg.getStopWavelength(); nLambda = dlg.getSamplingPoints(); max_hkl = dlg.getMaxHKL(); sampleTemperature = dlg.getTemperature(); } } /*! \fn MainWindow::changeNumberPrecision() */ /** * This function sets the number precision (decimal places) for all values used in this program. */ void MainWindow::changeNumberPrecision() { doubleSpinBox_lattice_a->setDecimals( numberPrecision ); doubleSpinBox_lattice_b->setDecimals( numberPrecision ); doubleSpinBox_lattice_c->setDecimals( numberPrecision ); doubleSpinBox_lattice_alpha->setDecimals( numberPrecision ); doubleSpinBox_lattice_beta->setDecimals( numberPrecision ); doubleSpinBox_lattice_gamma->setDecimals( numberPrecision ); tableWidget_atoms->setItemDelegateForColumn( 1, new DoubleSpinBoxDelegate( numberPrecision ) ); tableWidget_atoms->setItemDelegateForColumn( 2, new DoubleSpinBoxDelegate( numberPrecision ) ); tableWidget_atoms->setItemDelegateForColumn( 3, new DoubleSpinBoxDelegate( numberPrecision ) ); tableWidget_atoms->setItemDelegateForColumn( 4, new DoubleSpinBoxDelegate( numberPrecision ) ); tableWidget_atoms->setItemDelegateForColumn( 5, new DoubleSpinBoxDelegate( numberPrecision ) ); tableWidget_atoms->setItemDelegateForColumn( 6, new DoubleSpinBoxDelegate( numberPrecision ) ); tableWidget_atoms->setItemDelegateForColumn( 7, new DoubleSpinBoxDelegate( numberPrecision ) ); tableWidget_atoms->setItemDelegateForColumn( 8, new DoubleSpinBoxDelegate( numberPrecision ) ); } /*! \fn MainWindow::changePlotColors() */ /** * This function calls a dialog to change the plot colors of the diagram. */ void MainWindow::changePlotColors() { PlotColorsDialog dlg( this ); dlg.setColors( (widget_plot_crosssections->graph(0)->pen()).color(), (widget_plot_crosssections->graph(1)->pen()).color(), (widget_plot_crosssections->graph(2)->pen()).color(), (widget_plot_crosssections->graph(3)->pen()).color(), (widget_plot_crosssections->graph(4)->pen()).color(), (widget_plot_crosssections->graph(5)->pen()).color() ); if ( dlg.exec() ) { widget_plot_crosssections->graph(0)->setPen( QPen(dlg.color_coh_el()) ); widget_plot_crosssections->graph(1)->setPen( QPen(dlg.color_coh_inel()) ); widget_plot_crosssections->graph(2)->setPen( QPen(dlg.color_inc_el()) ); widget_plot_crosssections->graph(3)->setPen( QPen(dlg.color_inc_inel()) ); widget_plot_crosssections->graph(4)->setPen( QPen(dlg.color_absorption()) ); widget_plot_crosssections->graph(5)->setPen( QPen(dlg.color_total()) ); widget_plot_crosssections->replot(); } } /*! \fn MainWindow::changeInputFile() */ /** * This function calls a dialog to change the input example file. */ void MainWindow::changeInputFile() { InputFileDialog dlg( this ); dlg.setFileName( inputFileName ); if ( dlg.exec() ) { inputFileName = dlg.getFileName(); readSamplesFile(); } } /*! \fn MainWindow::initSpaceGroups() */ /** * This function initialises all space groups and puts them into a QComboBox. * \see SgInfo documentation also. */ void MainWindow::initSpaceGroups() { comboBox_spaceGroupNo->clear(); // find space group denotation from the SgInfo library const T_TabSgName *tsgn; for( tsgn=TabSgName; tsgn->HallSymbol; tsgn++ ) { QString sgNumber, sgHermann; comboBox_spaceGroupHermann->addItem( tsgn->SgLabels ); comboBox_spaceGroupHall->addItem( tsgn->HallSymbol ); sgNumber.setNum( tsgn->SgNumber ); QString extension( tsgn->Extension ); if( !extension.isEmpty() ) comboBox_spaceGroupNo->addItem( sgNumber+":"+extension ); else comboBox_spaceGroupNo->addItem( sgNumber ); } comboBox_spaceGroupNo->setMaxVisibleItems( 10 ); // connect the comboboxes connect( comboBox_spaceGroupNo, SIGNAL(currentIndexChanged(int)), this, SLOT(changeSpaceGroupNoIndex(int)) ); connect( comboBox_spaceGroupHall, SIGNAL(currentIndexChanged(int)), this, SLOT(changeSpaceGroupHallIndex(int)) ); connect( comboBox_spaceGroupHermann, SIGNAL(currentIndexChanged(int)), this, SLOT(changeSpaceGroupHermannIndex(int)) ); } void MainWindow::about() { //QMessageBox::about(this, "nxsPlotter v0.90"), "created by Mirko Boin, ") + QDate::currentDate().toString("MMMM yyyy") + (", Helmholtz Centre Berlin for Materials and Energy.") ); AboutDialog dialog( this ); //dialog.setWindowTitle( "Atom position list - "+comboBox_entries->currentText() ); dialog.exec(); } /*! \fn MainWindow::on_pushButton_plus_clicked() */ void MainWindow::on_pushButton_plus_clicked() { tableWidget_atoms->insertRow( tableWidget_atoms->rowCount() ); tableWidget_atoms->setItem( tableWidget_atoms->rowCount()-1 , 0, new QTableWidgetItem("") ); tableWidget_atoms->setItem( tableWidget_atoms->rowCount()-1 , 1, new QTableWidgetItem("0") ); tableWidget_atoms->setItem( tableWidget_atoms->rowCount()-1 , 2, new QTableWidgetItem("0") ); tableWidget_atoms->setItem( tableWidget_atoms->rowCount()-1 , 3, new QTableWidgetItem("0") ); tableWidget_atoms->setItem( tableWidget_atoms->rowCount()-1 , 4, new QTableWidgetItem("0") ); tableWidget_atoms->setItem( tableWidget_atoms->rowCount()-1 , 5, new QTableWidgetItem("0") ); tableWidget_atoms->setItem( tableWidget_atoms->rowCount()-1 , 6, new QTableWidgetItem("0") ); tableWidget_atoms->setItem( tableWidget_atoms->rowCount()-1 , 7, new QTableWidgetItem("0") ); tableWidget_atoms->setItem( tableWidget_atoms->rowCount()-1 , 8, new QTableWidgetItem("0") ); tableWidget_atoms->setRowHeight( tableWidget_atoms->rowCount()-1, 20 ); if( tableWidget_atoms->rowCount() > 0 ) toolButton_plot->setEnabled( true ); } /*! \fn MainWindow::on_pushButton_minus_clicked() */ void MainWindow::on_pushButton_minus_clicked() { if ( tableWidget_atoms->rowCount() > 0 ) tableWidget_atoms->removeRow( tableWidget_atoms->currentRow() ); if( tableWidget_atoms->rowCount() == 0 ) toolButton_plot->setDisabled( true ); } /*! \fn MainWindow::on_pushButton_listPositions_clicked() */ void MainWindow::on_pushButton_listPositions_clicked() { ListValuesDialog dialog( this ); dialog.setWindowTitle( "Atom position list - "+comboBox_entries->currentText() ); QString text, str1, str2; str1.setNum( numberPrecision ); str2.setNum( numberPrecision+8 ); str1 = "%s %"+str2+"."+str1+"f %"+str2+"."+str1+"f %"+str2+"."+str1+"f"; QTextStream out(&text); out << "# Atom x y z" << endl; out.setRealNumberPrecision( numberPrecision ); out.setRealNumberNotation( QTextStream::FixedNotation ); for ( unsigned int i=0; isetCurrentIndex( index ); comboBox_spaceGroupHermann->setCurrentIndex( index ); connect( comboBox_spaceGroupNo, SIGNAL(currentIndexChanged(int)), this, SLOT(changeSpaceGroupHallIndex(int)) ); connect( comboBox_spaceGroupNo, SIGNAL(currentIndexChanged(int)), this, SLOT(changeSpaceGroupHermannIndex(int)) ); } /*! \fn MainWindow::changeSpaceGroupHermannIndex( int index ) */ void MainWindow::changeSpaceGroupHermannIndex( int index ) { disconnect( comboBox_spaceGroupHermann, SIGNAL(currentIndexChanged(int)), this, SLOT(changeSpaceGroupHallIndex(int)) ); disconnect( comboBox_spaceGroupHermann, SIGNAL(currentIndexChanged(int)), this, SLOT(changeSpaceGroupNoIndex(int)) ); comboBox_spaceGroupHall->setCurrentIndex( index ); comboBox_spaceGroupNo->setCurrentIndex( index ); connect( comboBox_spaceGroupHermann, SIGNAL(currentIndexChanged(int)), this, SLOT(changeSpaceGroupHallIndex(int)) ); connect( comboBox_spaceGroupHermann, SIGNAL(currentIndexChanged(int)), this, SLOT(changeSpaceGroupNoIndex(int)) ); } /*! \fn MainWindow::changeSpaceGroupHallIndex( int index ) */ void MainWindow::changeSpaceGroupHallIndex( int index ) { disconnect( comboBox_spaceGroupHall, SIGNAL(currentIndexChanged(int)), this, SLOT(changeSpaceGroupNoIndex(int)) ); disconnect( comboBox_spaceGroupHall, SIGNAL(currentIndexChanged(int)), this, SLOT(changeSpaceGroupHermannIndex(int)) ); comboBox_spaceGroupNo->setCurrentIndex( index ); comboBox_spaceGroupHermann->setCurrentIndex( index ); connect( comboBox_spaceGroupHall, SIGNAL(currentIndexChanged(int)), this, SLOT(changeSpaceGroupNoIndex(int)) ); connect( comboBox_spaceGroupHall, SIGNAL(currentIndexChanged(int)), this, SLOT(changeSpaceGroupHermannIndex(int)) ); } /*! \fn MainWindow::on_tableWidget_selection_currentItemChanged( QTableWidgetItem * current, QTableWidgetItem * previous ) */ void MainWindow::on_tableWidget_selection_currentItemChanged( QTableWidgetItem * current, QTableWidgetItem * previous ) { if (!current) current = previous; tableWidget_selection->setCurrentItem( current ); stackedWidget->setCurrentIndex( tableWidget_selection->currentRow() ); } /*! \fn MainWindow::on_action_showAttenuationCoeff_triggered( bool checkState ) */ void MainWindow::on_action_showAttenuationCoeff_triggered( bool checkState ) { action_showCrossSections->setChecked( !checkState ); // WARNING: This needs to go into a QActionGroup stackedWidget_plots->setCurrentIndex( 1 ); } /*! \fn MainWindow::on_action_showCrossSections_triggered( bool checkState ) */ void MainWindow::on_action_showCrossSections_triggered( bool checkState ) { action_showAttenuationCoeff->setChecked( !checkState ); // WARNING: This needs to go into a QActionGroup stackedWidget_plots->setCurrentIndex( 0 ); } /*! \fn MainWindow::on_pushButton_plusTexture_clicked() */ void MainWindow::on_pushButton_plusTexture_clicked() { tableWidget_texture->insertRow( tableWidget_texture->rowCount() ); tableWidget_texture->setItem( tableWidget_texture->rowCount()-1 , 0, new QTableWidgetItem("0") ); tableWidget_texture->setItem( tableWidget_texture->rowCount()-1 , 1, new QTableWidgetItem("0") ); tableWidget_texture->setItem( tableWidget_texture->rowCount()-1 , 2, new QTableWidgetItem("0") ); tableWidget_texture->setItem( tableWidget_texture->rowCount()-1 , 3, new QTableWidgetItem("0") ); tableWidget_texture->setItem( tableWidget_texture->rowCount()-1 , 4, new QTableWidgetItem("0") ); tableWidget_texture->setRowHeight( tableWidget_texture->rowCount()-1, 20 ); } /*! \fn MainWindow::on_pushButton_minusTexture_clicked() */ void MainWindow::on_pushButton_minusTexture_clicked() { if( tableWidget_texture->rowCount() > 0 ) tableWidget_texture->removeRow( tableWidget_texture->currentRow() ); } /*! \fn MainWindow::on_checkBox_enableTexture_stateChanged( int state ) */ void MainWindow::on_checkBox_enableTexture_stateChanged( int state ) { pushButton_plusTexture->setEnabled( (bool)state ); pushButton_minusTexture->setEnabled( (bool)state ); tableWidget_texture->setEnabled( (bool)state ); } void MainWindow::mousePress() { // if an axis is selected, only allow the direction of that axis to be dragged // if no axis is selected, both directions may be dragged if( widget_plot_crosssections->xAxis->selectedParts().testFlag(QCPAxis::spAxis) ) widget_plot_crosssections->axisRect()->setRangeDrag( widget_plot_crosssections->xAxis->orientation() ); else if( widget_plot_crosssections->yAxis->selectedParts().testFlag(QCPAxis::spAxis) ) widget_plot_crosssections->axisRect()->setRangeDrag( widget_plot_crosssections->yAxis->orientation() ); else widget_plot_crosssections->axisRect()->setRangeDrag(Qt::Horizontal|Qt::Vertical); if( widget_plot_attenuation->xAxis->selectedParts().testFlag(QCPAxis::spAxis) ) widget_plot_attenuation->axisRect()->setRangeDrag( widget_plot_attenuation->xAxis->orientation() ); else if( widget_plot_attenuation->yAxis->selectedParts().testFlag(QCPAxis::spAxis) ) widget_plot_attenuation->axisRect()->setRangeDrag( widget_plot_attenuation->yAxis->orientation() ); else widget_plot_attenuation->axisRect()->setRangeDrag(Qt::Horizontal|Qt::Vertical); } void MainWindow::mouseWheel() { // if an axis is selected, only allow the direction of that axis to be zoomed // if no axis is selected, both directions may be zoomed if( stackedWidget_plots->currentIndex() == 0 ) { if( widget_plot_crosssections->xAxis->selectedParts().testFlag(QCPAxis::spAxis) ) widget_plot_crosssections->axisRect()->setRangeZoom( widget_plot_crosssections->xAxis->orientation() ); else if( widget_plot_crosssections->yAxis->selectedParts().testFlag(QCPAxis::spAxis) ) widget_plot_crosssections->axisRect()->setRangeZoom( widget_plot_crosssections->yAxis->orientation() ); else widget_plot_crosssections->axisRect()->setRangeZoom(Qt::Horizontal|Qt::Vertical); } else if( stackedWidget_plots->currentIndex() == 1 ) { if( widget_plot_attenuation->xAxis->selectedParts().testFlag(QCPAxis::spAxis) ) widget_plot_attenuation->axisRect()->setRangeZoom( widget_plot_attenuation->xAxis->orientation() ); else if( widget_plot_attenuation->yAxis->selectedParts().testFlag(QCPAxis::spAxis) ) widget_plot_attenuation->axisRect()->setRangeZoom( widget_plot_attenuation->yAxis->orientation() ); else widget_plot_attenuation->axisRect()->setRangeZoom(Qt::Horizontal|Qt::Vertical); } } void MainWindow::contextMenuRequest(QPoint pos) { plotMenu->exec( stackedWidget_plots->currentWidget()->mapToGlobal(pos) ); } void MainWindow::onThreadFinished() { // give some results label_mass->setNum( (double)calc.unitcell.mass ); label_numAtoms->setNum( (int)calc.unitcell.nAtoms ); label_density->setNum( (double)calc.unitcell.density ); label_unitCellVolume->setNum( (double)calc.unitcell.volume ); if( doubleSpinBox_mph_c2->value() < 1E-6 ) doubleSpinBox_mph_c2->setValue( calc.unitcell.mph_c2 ); if( doubleSpinBox_debyetemp->value() < 1E-6 ) doubleSpinBox_debyetemp->setValue( calc.unitcell.debyeTemp ); // plot the diagramm if( xAxisWavelength->isChecked() ) { widget_plot_crosssections->graph(0)->setData( QVector::fromStdVector( calc.vdLambda ), QVector::fromStdVector( calc.vdXsectCohEl ) ); widget_plot_crosssections->graph(1)->setData( QVector::fromStdVector( calc.vdLambda ), QVector::fromStdVector( calc.vdXsectCohInel ) ); widget_plot_crosssections->graph(2)->setData( QVector::fromStdVector( calc.vdLambda ), QVector::fromStdVector( calc.vdXsectIncEl ) ); widget_plot_crosssections->graph(3)->setData( QVector::fromStdVector( calc.vdLambda ), QVector::fromStdVector( calc.vdXsectIncInel ) ); widget_plot_crosssections->graph(4)->setData( QVector::fromStdVector( calc.vdLambda ), QVector::fromStdVector( calc.vdXsectAbs ) ); widget_plot_crosssections->graph(5)->setData( QVector::fromStdVector( calc.vdLambda ), QVector::fromStdVector( calc.vdXsectTotal ) ); widget_plot_crosssections->graph(6)->setData( QVector::fromStdVector( calc.vdLambda ), QVector::fromStdVector( calc.vdXsectSPh ) ); widget_plot_crosssections->graph(7)->setData( QVector::fromStdVector( calc.vdLambda ), QVector::fromStdVector( calc.vdXsectMPh ) ); widget_plot_crosssections->legend->setVisible( true ); widget_plot_attenuation->graph(0)->setData( QVector::fromStdVector( calc.vdLambda ), QVector::fromStdVector( calc.vdAttenCoeff ) ); widget_plot_attenuation->legend->setVisible( true ); } else if( xAxisEnergy->isChecked() ) { QVector vdEnergy( calc.vdLambda.size() ); for( unsigned int i=0; igraph(0)->setData( vdEnergy, QVector::fromStdVector( calc.vdXsectCohEl ) ); widget_plot_crosssections->graph(1)->setData( vdEnergy, QVector::fromStdVector( calc.vdXsectCohInel ) ); widget_plot_crosssections->graph(2)->setData( vdEnergy, QVector::fromStdVector( calc.vdXsectIncEl ) ); widget_plot_crosssections->graph(3)->setData( vdEnergy, QVector::fromStdVector( calc.vdXsectIncInel ) ); widget_plot_crosssections->graph(4)->setData( vdEnergy, QVector::fromStdVector( calc.vdXsectAbs ) ); widget_plot_crosssections->graph(5)->setData( vdEnergy, QVector::fromStdVector( calc.vdXsectTotal ) ); widget_plot_crosssections->graph(6)->setData( vdEnergy, QVector::fromStdVector( calc.vdXsectSPh ) ); widget_plot_crosssections->graph(7)->setData( vdEnergy, QVector::fromStdVector( calc.vdXsectMPh ) ); widget_plot_crosssections->legend->setVisible( true ); widget_plot_attenuation->graph(0)->setData( vdEnergy, QVector::fromStdVector( calc.vdAttenCoeff ) ); widget_plot_attenuation->legend->setVisible( true ); } if( action_auto_resize->isChecked() ) { widget_plot_crosssections->rescaleAxes( true ); widget_plot_attenuation->rescaleAxes( true ); } widget_plot_crosssections->replot(); widget_plot_attenuation->replot(); statusBar()->showMessage( "" ); toolButton_plot->setEnabled( true ); groupBox_diagram->setEnabled( true ); } void MainWindow::onXAxisUnitTriggered( QAction *action ) { if( action == xAxisWavelength ) { widget_plot_attenuation->xAxis->setLabel( "neutron wavelength [" + QString(QChar(0xC5)) + "]" ); widget_plot_crosssections->xAxis->setLabel( "neutron wavelength [" + QString(QChar(0xC5)) + "]" ); } else if( action == xAxisEnergy ) { widget_plot_attenuation->xAxis->setLabel( "neutron energy [eV]" ); widget_plot_crosssections->xAxis->setLabel( "neutron energy [eV]" ); } // onThreadFinished(); } void MainWindow::onXAxisScalingTriggered(QAction *action) { if( action == xAxisLinear ) { widget_plot_attenuation->xAxis->setScaleType( QCPAxis::stLinear ); widget_plot_crosssections->xAxis->setScaleType( QCPAxis::stLinear ); } else if( action == xAxisLog10 ) { widget_plot_attenuation->xAxis->setScaleType( QCPAxis::stLogarithmic ); widget_plot_attenuation->xAxis->grid()->setSubGridVisible(true); widget_plot_attenuation->xAxis->setScaleLogBase(10); widget_plot_attenuation->xAxis->setNumberFormat("eb"); // e = exponential, b = beautiful decimal powers widget_plot_attenuation->xAxis->setNumberPrecision(0); // makes sure "1*10^4" is displayed only as "10^4" widget_plot_attenuation->xAxis->setSubTickCount(8); widget_plot_crosssections->xAxis->setScaleType(QCPAxis::stLogarithmic); widget_plot_crosssections->xAxis->grid()->setSubGridVisible(true); widget_plot_crosssections->xAxis->setScaleLogBase(10); widget_plot_crosssections->xAxis->setNumberFormat("eb"); // e = exponential, b = beautiful decimal powers widget_plot_crosssections->xAxis->setNumberPrecision(0); // makes sure "1*10^4" is displayed only as "10^4" widget_plot_crosssections->xAxis->setSubTickCount(8); } widget_plot_attenuation->replot(); widget_plot_crosssections->replot(); } void MainWindow::onYAxisScalingTriggered(QAction *action) { if( action == yAxisLinear ) { widget_plot_attenuation->yAxis->setScaleType( QCPAxis::stLinear ); widget_plot_crosssections->yAxis->setScaleType( QCPAxis::stLinear ); } else if( action == yAxisLog10 ) { widget_plot_attenuation->yAxis->setScaleType( QCPAxis::stLogarithmic ); widget_plot_attenuation->yAxis->grid()->setSubGridVisible(true); widget_plot_attenuation->yAxis->setScaleLogBase(10); widget_plot_attenuation->yAxis->setNumberFormat("eb"); // e = exponential, b = beautiful decimal powers widget_plot_attenuation->yAxis->setNumberPrecision(0); // makes sure "1*10^4" is displayed only as "10^4" widget_plot_attenuation->yAxis->setSubTickCount(8); widget_plot_crosssections->yAxis->setScaleType(QCPAxis::stLogarithmic); widget_plot_crosssections->yAxis->grid()->setSubGridVisible(true); widget_plot_crosssections->yAxis->setScaleLogBase(10); widget_plot_crosssections->yAxis->setNumberFormat("eb"); // e = exponential, b = beautiful decimal powers widget_plot_crosssections->yAxis->setNumberPrecision(0); // makes sure "1*10^4" is displayed only as "10^4" widget_plot_crosssections->yAxis->setSubTickCount(8); } widget_plot_attenuation->replot(); widget_plot_crosssections->replot(); }