public void GetDriftTimesFromResults()
{
try
{
var driftTable = new MeasuredDriftTimeTable(gridMeasuredDriftTimes, MeasuredDriftTimeSequence.TargetResolver);
bool useHighEnergyOffset = cbOffsetHighEnergySpectra.Checked;
var tempDriftTimePredictor = new IonMobilityPredictor(@"tmp", driftTable.GetTableMeasuredIonMobility(useHighEnergyOffset, Units), null, null, IonMobilityWindowWidthCalculator.IonMobilityPeakWidthType.resolving_power, 30, 0, 0);
using (var longWaitDlg = new LongWaitDlg
{
Text = Resources.EditDriftTimePredictorDlg_GetDriftTimesFromResults_Finding_ion_mobility_values_for_peaks,
Message = string.Empty,
ProgressValue = 0
})
{
longWaitDlg.PerformWork(this, 100, broker =>
{
tempDriftTimePredictor = tempDriftTimePredictor.ChangeMeasuredIonMobilityValuesFromResults(Program.MainWindow.Document, Program.MainWindow.DocumentFilePath, useHighEnergyOffset, broker);
});
if (!longWaitDlg.IsCanceled && tempDriftTimePredictor != null)
{
// Set display units based on what we found in the data
UpdateMeasuredDriftTimesControl(tempDriftTimePredictor);
}
}
}
catch (Exception ex)
{
MessageDlg.ShowException(this, ex);
}
}
private void UpdateMeasuredDriftTimesControl(IonMobilityPredictor predictor)
{
// List any measured ion mobility values, taking care to show only those matching display units
gridMeasuredDriftTimes.Rows.Clear();
if (predictor == null)
{
return;
}
_predictor = (_predictor ?? IonMobilityPredictor.EMPTY).ChangeMeasuredIonMobilityValues(predictor.MeasuredMobilityIons);
Units = _predictor.GetIonMobilityUnits();
var units = Units;
if (predictor.MeasuredMobilityIons != null)
{
bool hasHighEnergyOffsets =
predictor.MeasuredMobilityIons.Any(p => p.Value.HighEnergyIonMobilityValueOffset != 0);
cbOffsetHighEnergySpectra.Checked = hasHighEnergyOffsets;
foreach (var p in predictor.MeasuredMobilityIons)
{
var ccs = p.Value.CollisionalCrossSectionSqA.HasValue
? string.Format(@"{0:F04}", p.Value.CollisionalCrossSectionSqA.Value)
: string.Empty;
var im = p.Value.IonMobility.Units == units ? p.Value.IonMobility.Mobility : null;
var imOffset = p.Value.IonMobility.Units == units ? p.Value.HighEnergyIonMobilityValueOffset : 0;
var chargeOrAdductString = _smallMoleculeUI
? p.Key.Adduct.AdductFormula
: p.Key.Charge.ToString(LocalizationHelper.CurrentCulture);
if (hasHighEnergyOffsets)
{
gridMeasuredDriftTimes.Rows.Add(p.Key.Target,
chargeOrAdductString,
im.HasValue ? im.Value.ToString(LocalizationHelper.CurrentCulture) : string.Empty,
ccs,
imOffset.ToString(LocalizationHelper.CurrentCulture)
);
}
else
{
gridMeasuredDriftTimes.Rows.Add(p.Key.Target,
chargeOrAdductString,
im.HasValue ? im.Value.ToString(LocalizationHelper.CurrentCulture) : string.Empty,
ccs
);
}
}
}
else
{
cbOffsetHighEnergySpectra.Checked = false;
}
}
private void IonMobilityLibraryChanged()
{
var calc = _driverIonMobilityLibraryListComboDriver.SelectedItem;
if (calc != null)
{
try
{
if (_predictor != null)
{
_predictor = _predictor.ChangeLibrary(calc);
}
}
catch (Exception e)
{
MessageDlg.ShowException(this, e);
}
}
UpdateControls();
}
public void OkDialog(bool forceOverwrite = false)
{
var helper = new MessageBoxHelper(this);
var driftTable = new MeasuredDriftTimeTable(gridMeasuredDriftTimes, MeasuredDriftTimeSequence.TargetResolver);
var table = new ChargeRegressionTable(gridRegression);
string name;
if (!helper.ValidateNameTextBox(textName, out name))
{
return;
}
if (_existing.Contains(r => !Equals(_predictor, r) && Equals(name, r.Name)) && !forceOverwrite)
{
if (MessageBox.Show(this,
TextUtil.LineSeparate(string.Format(Resources.EditDriftTimePredictorDlg_OkDialog_An_ion_mobility_predictor_with_the_name__0__already_exists_, name),
Resources.EditDriftTimePredictorDlg_OkDialog_Do_you_want_to_change_it_),
Program.Name, MessageBoxButtons.YesNo) != DialogResult.Yes)
{
return;
}
}
if (driftTable.GetTableMeasuredIonMobility(cbOffsetHighEnergySpectra.Checked, Units) == null) // Some error detected in the measured drift times table
{
return;
}
if (table.GetTableChargeRegressionLines() == null) // Some error detected in the charged regression lines table
{
return;
}
double resolvingPower = 0;
double widthAtDt0 = 0;
double widthAtDtMax = 0;
IonMobilityWindowWidthCalculator.IonMobilityPeakWidthType peakWidthType;
if (cbLinear.Checked)
{
if (!helper.ValidateDecimalTextBox(textWidthAtDt0, out widthAtDt0))
{
return;
}
if (!helper.ValidateDecimalTextBox(textWidthAtDtMax, out widthAtDtMax))
{
return;
}
var errmsg = ValidateWidth(widthAtDt0);
if (errmsg != null)
{
helper.ShowTextBoxError(textWidthAtDt0, errmsg);
return;
}
errmsg = ValidateWidth(widthAtDtMax);
if (errmsg != null)
{
helper.ShowTextBoxError(textWidthAtDtMax, errmsg);
return;
}
peakWidthType = IonMobilityWindowWidthCalculator.IonMobilityPeakWidthType.linear_range;
}
else
{
if (!helper.ValidateDecimalTextBox(textResolvingPower, out resolvingPower))
{
return;
}
var errmsg = ValidateResolvingPower(resolvingPower);
if (errmsg != null)
{
helper.ShowTextBoxError(textResolvingPower, errmsg);
return;
}
peakWidthType = IonMobilityWindowWidthCalculator.IonMobilityPeakWidthType.resolving_power;
}
if ((comboLibrary.SelectedIndex > 0) && (comboLibrary.SelectedItem.ToString().Length == 0))
{
MessageBox.Show(this, Resources.EditDriftTimePredictorDlg_OkDialog_Drift_time_prediction_requires_an_ion_mobility_library_,
Program.Name);
comboLibrary.Focus();
return;
}
var ionMobilityLibrary = _driverIonMobilityLibraryListComboDriver.SelectedItem;
IonMobilityPredictor predictor =
new IonMobilityPredictor(name, driftTable.GetTableMeasuredIonMobility(cbOffsetHighEnergySpectra.Checked, Units),
ionMobilityLibrary, table.GetTableChargeRegressionLines(), peakWidthType, resolvingPower, widthAtDt0, widthAtDtMax);
_predictor = predictor;
DialogResult = DialogResult.OK;
}