public static IsomerTrack ToTrack(IEnumerable<IonTransition> edges, CrossSectionSearchParameters parameters, int totalNumberOfVoltageGroups, FitLine fitline)
{
IsomerTrack track = new IsomerTrack(parameters.DriftTubeLengthInCm, totalNumberOfVoltageGroups, fitline, parameters.UseAverageTemperature);
foreach (IonTransition edge in edges)
{
track.AddIonTransition(edge);
ObservedPeak target = edge.Target;
if (target.ObservationType != ObservationType.Virtual)
{
track.AddObservation(target);
}
}
return track;
}
/// <summary>
/// The compute linear fit FitLine.
/// </summary>
private void ComputeLinearFitLine(FitLine fitline)
{
fitline.ResetPoints(this.ToContinuousXyPoints());
fitline.PerformRegression();
fitline.DiagnoseRegression();
this.fitLine= fitline;
this.fitLineNotComputed = false;
}
/// <summary>
/// Initializes a new instance of the <see cref="IsomerTrack"/> class.
/// </summary>
/// <param name="driftTubeLengthInMeters">
/// The drift Tube Length In Meters.
/// </param>
/// <param name="target">
/// The inferedTarget.
/// </param>
public IsomerTrack(double driftTubeLengthInMeters, int numberOfVoltageGroups, FitLine fitline, bool useAverageTemperature)
{
this.driftTubeLengthInMeters = driftTubeLengthInMeters;
this.fitLineNotComputed = true;
this.observedPeaks = new HashSet<ObservedPeak>();
this.definedVoltageGroups = new HashSet<VoltageGroup>();
this.mobilityInfo.CollisionCrossSectionArea = 0;
this.mobilityInfo.Mobility = 0;
this.mobilityInfo.RSquared = 0;
this.ionSignatureMatchingProbability = 0;
this.numberOfVoltageGroups = numberOfVoltageGroups;
this.fitLine = fitline;
this.useMeanTemperature = useAverageTemperature;
}
/// <summary>
/// Initializes a new instance of the <see cref="IsomerTrack"/> class.
/// </summary>
/// <param name="peaks">
/// The peaks.
/// </param>
/// <param name="driftTubeLengthInMeters">
/// The drift tube length in meters.
/// </param>
public IsomerTrack(IEnumerable<ObservedPeak> peaks, double driftTubeLengthInMeters, int numberOfVoltageGroups, FitLine fitline, bool useAverageTemperature)
: this(driftTubeLengthInMeters, numberOfVoltageGroups, fitline, useAverageTemperature)
{
foreach (var peak in peaks)
{
this.AddObservation(peak);
}
}
public void PlotMobilityFit(FitLine fitline, string plotLocation, int width, int height)
{
this.PlotDiagram(plotLocation, this.MobilityFitLinePlot(fitline), width, height);
}
/// <summary>
/// The mobility fit FitLine plot.
/// </summary>
/// <param name="fitline">
/// The fitline.
/// </param>
/// <returns>
/// The <see cref="PlotModel"/>.
/// </returns>
private PlotModel MobilityFitLinePlot(FitLine fitline)
{
IEnumerable<ContinuousXYPoint> fitPointList = fitline.FitPointCollection.Select(x => x.Point);
IEnumerable<ContinuousXYPoint> outlierList = fitline.OutlierCollection.Select(x => x.Point);
Func<object, ScatterPoint> fitPointMap = obj =>
{
ContinuousXYPoint point = (ContinuousXYPoint)obj;
double size = 5;
double color = 0;
ScatterPoint sp = new ScatterPoint(point.X, point.Y, size, color);
return sp;
};
Func<object, ScatterPoint> OutlierPointMap = obj =>
{
ContinuousXYPoint point = (ContinuousXYPoint)obj;
double size = 5;
double color = 1;
ScatterPoint sp = new ScatterPoint(point.X, point.Y, size, color);
return sp;
};
PlotModel model = new PlotModel();
model.TitlePadding = 0;
model.Title = "Mobility Fit FitLine";
ScatterSeries fitPointSeries = new ScatterSeries
{
Mapping = fitPointMap,
ItemsSource = fitPointList,
};
ScatterSeries outlierSeries = new ScatterSeries
{
Mapping = OutlierPointMap,
ItemsSource = outlierList,
};
Func<object, DataPoint> lineMap = obj =>
{
ContinuousXYPoint point = (ContinuousXYPoint)obj;
double x = point.X;
double y = fitline.ModelPredictX2Y(x);
DataPoint sp = new DataPoint(x, y);
return sp;
};
LineSeries fitlineSeries = new LineSeries()
{
Mapping = lineMap,
ItemsSource = fitPointList,
Color = OxyColors.Purple
};
var yAxis = new LinearAxis()
{
Title = "IMS scan time (milliseconds)",
MajorGridlineStyle = LineStyle.Solid,
Position = AxisPosition.Left,
//MajorStep = 100.0,
//MinorStep = 50.0,
//Minimum = 0,
//Maximum = 360,
//FilterMinValue = 0,
//FilterMaxValue = 360,
};
var xAxis = new LinearAxis()
{
Title = "Pressure / (Temperature * Voltage) (1 / V))",
Position = AxisPosition.Bottom,
MajorGridlineStyle = LineStyle.Solid,
//MajorStep = 100.0,
//MinorStep = 50.0,
//Minimum = 1000,
//Maximum = 2000,
//MinimumRange = 100.0,
//FilterMinValue = 1000,
//FilterMaxValue = 2000,
};
model.Axes.Add(yAxis);
model.Axes.Add(xAxis);
model.Series.Add(fitPointSeries);
model.Series.Add(outlierSeries);
model.Series.Add(fitlineSeries);
return model;
}