/// <summary>
/// Opens a dialog for tuning the selected isotope concentration to find the
/// value that produces a theoretical isotopic distribution that best fits
/// the observed peak list.
/// Implementation of <see cref="TuneConcentrationCommand" />.
/// </summary>
private void TuneConcentration()
{
var selectedProportion = this.SelectedElement.IsotopeRatios.FirstOrDefault(ir => ir.IsSelected);
if (selectedProportion == null)
{ // There was not a selected isotope proportion.
this.dialogService.MessageBox("Please select an isotope proportion to manipulate.");
return;
}
// Set up concentration tuner.
var concentrationTuner = new IsotopicConcentrationTuner
{
Mass = this.Mass,
Charge = this.Charge,
Element = this.SelectedElement.Atom,
IsotopeIndex = selectedProportion.IsotopeIndex,
ObservedPeaks = this.ObservedPeaks.Select(peakDataPoint => new Peak(peakDataPoint.Item.X, peakDataPoint.Item.Y)).ToList(),
RelativeIntensityThreshold = this.RelativeIntensityThreshold,
Tolerance = new Tolerance(this.ToleranceValue, this.ToleranceUnit)
};
var concentrationTunerViewModel = new IsotopicConcentrationTunerViewModel(concentrationTuner);
this.dialogService.OpenIsotopicConcentrationTuner(concentrationTunerViewModel);
}
/// <summary>
/// Opens a window displaying the isotopic profile tuner tool.
/// </summary>
/// <param name="viewModel">The view model for the window.</param>
public void OpenIsotopicConcentrationTuner(IsotopicConcentrationTunerViewModel viewModel)
{
var dialog = new IsotopicConcentrationTuner {
DataContext = viewModel
};
dialog.ShowDialog();
}
/// <summary>
/// Initializes a new instance of the <see cref="IsotopicConcentrationTunerViewModel" /> class.
/// </summary>
public IsotopicConcentrationTunerViewModel(IsotopicConcentrationTuner tuner)
{
this.tuner = tuner ?? new IsotopicConcentrationTuner();
RunTuningCommand = ReactiveCommand.CreateFromTask(async _ => await RunTuning());
// Set default values
StatusMessage = "Running...";
StepSize = 0.2;
MaxConcentration = this.tuner.MaxConcentration;
Title = string.Format(
"Tune {0}{1}",
this.tuner.Element.Code,
this.tuner.Element.NominalMass + this.tuner.IsotopeIndex);
}