void Nmr::updatePlot()
{
m_plot->clearGraphs();
QList<double> data;
QString isotope(currentIsotope());
if (isotope.isEmpty()) {
data = m_data.shieldings();
m_plot->xAxis->setLabel("Nuclear Shielding (ppm)");
}else {
data = computeShifts(currentReference(), isotope);
m_plot->xAxis->setLabel("Chemical Shift (ppm)");
}
if (m_ui->impulseButton->isChecked()) {
// the range is really determining the resolution here
plotImpulse(data, standardRange(isotope));
}else if (m_ui->lorentzianButton->isChecked()) {
// There has to be an easier way
double min(m_plot->xAxis->pixelToCoord(m_plot->axisRect()->right()));
double max(m_plot->xAxis->pixelToCoord(m_plot->axisRect()->left()));
plotSpectrum(data, qMakePair(min, max));
}
m_plot->replot();
}
void ExcitedStates::updateSpectrum()
{
m_spectrum->clearGraphs();
double width(m_configurator.widthSlider->value());
if (m_configurator.impulseButton->isChecked()) {
plotImpulse();
m_spectrum->yAxis->setLabel("Strength");
}else if (m_configurator.gaussianButton->isChecked()) {
plotSpectrum(Gaussian, width);
m_spectrum->yAxis->setLabel("Rel. Strength");
}else if (m_configurator.lorentzianButton->isChecked()) {
plotSpectrum(Lorentzian, width);
m_spectrum->yAxis->setLabel("Rel. Strength");
}
m_spectrum->replot();
}
void Frequencies::updatePlot()
{
m_customPlot->clearGraphs();
double scale(m_configurator.scaleFactor->value());
double width(m_configurator.widthSlider->value());
if (m_configurator.impulseButton->isChecked()) {
plotImpulse(scale);
m_customPlot->yAxis->setLabel("Intensity");
}else if (m_configurator.gaussianButton->isChecked()) {
plotSpectrum(Gaussian, scale, width);
m_customPlot->yAxis->setLabel("Rel. Intensity");
}else if (m_configurator.lorentzianButton->isChecked()) {
plotSpectrum(Lorentzian, scale, width);
m_customPlot->yAxis->setLabel("Rel. Intensity");
}
m_customPlot->replot();
}
