@@ -45,6 +45,18 @@ namespace Avogadro { m_dialog = parent; + // Setup signals/slots + connect(this, SIGNAL(plotDataChanged()), + m_dialog, SLOT(regenerateCalculatedSpectra())); + connect(ui.cb_labelPeaks, SIGNAL(toggled(bool)), + m_dialog, SLOT(regenerateCalculatedSpectra())); + connect(ui.spin_scale, SIGNAL(valueChanged(double)), + this, SLOT(setScale(double))); + connect(ui.spin_FWHM, SIGNAL(valueChanged(double)), + m_dialog, SLOT(regenerateCalculatedSpectra())); + connect(ui.combo_yaxis, SIGNAL(currentIndexChanged(QString)), + this, SLOT(updateYAxis(QString))); + readSettings(); } @@ -69,10 +81,11 @@ namespace Avogadro { void IRSpectra::readSettings() { QSettings settings; // Already set up in avogadro/src/main.cpp - setScale(settings.value("spectra/IR/scale", 1.0).toDouble()); + ui.spin_scale->setValue(settings.value("spectra/IR/scale", 1.0).toDouble()); ui.spin_FWHM->setValue(settings.value("spectra/IR/gaussianWidth",0.0).toDouble()); ui.cb_labelPeaks->setChecked(settings.value("spectra/IR/labelPeaks",false).toBool()); updateYAxis(settings.value("spectra/IR/yAxisUnits","Absorbance (%)").toString()); + emit plotDataChanged(); } bool IRSpectra::checkForData(Molecule * mol) { @@ -80,18 +93,6 @@ namespace Avogadro { OpenBabel::OBVibrationData *vibrations = static_cast<OpenBabel::OBVibrationData*>(obmol.GetData(OpenBabel::OBGenericDataType::VibrationData)); if (!vibrations) return false; - // Setup signals/slots - connect(this, SIGNAL(plotDataChanged()), - m_dialog, SLOT(regenerateCalculatedSpectra())); - connect(ui.cb_labelPeaks, SIGNAL(toggled(bool)), - m_dialog, SLOT(regenerateCalculatedSpectra())); - connect(ui.spin_scale, SIGNAL(valueChanged(double)), - this, SLOT(setScale(double))); - connect(ui.spin_FWHM, SIGNAL(valueChanged(double)), - m_dialog, SLOT(regenerateCalculatedSpectra())); - connect(ui.combo_yaxis, SIGNAL(currentIndexChanged(QString)), - this, SLOT(updateYAxis(QString))); - // OK, we have valid vibrations, so store them for later vector<double> wavenumbers = vibrations->GetFrequencies(); vector<double> intensities = vibrations->GetIntensities(); @@ -261,9 +262,9 @@ namespace Avogadro { } void IRSpectra::setScale(double scale) { + qDebug() << scale << " " << m_scale; if (scale == m_scale) return; m_scale = scale; - ui.spin_scale->setValue(scale); emit plotDataChanged(); } libavogadro/src/extensions/spectratype_ir.cpp @@ -47,6 +47,20 @@ namespace Avogadro { m_NMRdata = new QHash<QString, QList<double>* >; m_dialog = parent; + // Setup signals/slots + connect(this, SIGNAL(plotDataChanged()), + m_dialog, SLOT(regenerateCalculatedSpectra())); + connect(ui.combo_type, SIGNAL(currentIndexChanged(QString)), + this, SLOT(setAtom(QString))); + connect(ui.spin_ref, SIGNAL(valueChanged(double)), + this, SLOT(setReference(double))); + connect(ui.push_resetAxes, SIGNAL(clicked()), + this, SLOT(updatePlotAxes())); + connect(ui.spin_FWHM, SIGNAL(valueChanged(double)), + m_dialog, SLOT(regenerateCalculatedSpectra())); + connect(ui.cb_labelPeaks, SIGNAL(toggled(bool)), + m_dialog, SLOT(regenerateCalculatedSpectra())); + readSettings(); } @@ -203,19 +217,6 @@ namespace Avogadro { hasNMR = true; if (!hasNMR) return false; - // Setup signals/slots - connect(this, SIGNAL(plotDataChanged()), - m_dialog, SLOT(regenerateCalculatedSpectra())); - connect(ui.combo_type, SIGNAL(currentIndexChanged(QString)), - this, SLOT(setAtom(QString))); - connect(ui.spin_ref, SIGNAL(valueChanged(double)), - this, SLOT(setReference(double))); - connect(ui.push_resetAxes, SIGNAL(clicked()), - this, SLOT(updatePlotAxes())); - connect(ui.spin_FWHM, SIGNAL(valueChanged(double)), - m_dialog, SLOT(regenerateCalculatedSpectra())); - connect(ui.cb_labelPeaks, SIGNAL(toggled(bool)), - m_dialog, SLOT(regenerateCalculatedSpectra())); // Extract data from obmol FOR_ATOMS_OF_MOL(atom,obmol) { libavogadro/src/extensions/spectratype_nmr.cpp 5e465b0414d2c35337769288763544b3344ba9bc David Lonie loniedavid@gmail.com http://github.com/cryos/avogadro/commit/3d23dbbd5249f64402c4e26f2ac86c64629f8176 3d23dbbd5249f64402c4e26f2ac86c64629f8176 2009-11-07T05:19:50-08:00 2009-11-07T05:18:21-08:00 Move connections to constructors for spectra tabs. 3e0bb56e32e20cbaf7522c1d634c8fa03bf3266f David Lonie loniedavid@gmail.com