private void ShowHeatmaps()
{
var dgv = source.SpectrumListForm.GridView;
var scanTimeColumn = dgv.Columns["ScanTime"];
var msLevelColumn = dgv.Columns["MsLevel"];
var heatmapPointsByMsLevel = new List <List <Point3D> >(dgv.RowCount);
var msLevels = new Set <int>();
for (int i = 0; i < dgv.RowCount; ++i)
{
msLevels.Add((int)dgv[msLevelColumn.Index, i].Value - 1);
}
while (heatmapPointsByMsLevel.Count <= msLevels.Max)
{
heatmapPointsByMsLevel.Add(new List <Point3D>());
}
var peakPicker = new pwiz.CLI.analysis.SpectrumList_PeakPicker(source.Source.MSDataFile.run.spectrumList, new pwiz.CLI.analysis.CwtPeakDetector(1, 0.5), true, new int[] { 1 });
for (int i = 0; i < dgv.RowCount; ++i)
{
int msLevel = (int)dgv[msLevelColumn.Index, i].Value - 1;
var heatmapGraphPane = heatmapGraphPaneByMsLevel[msLevel];
var heatmapPoints = heatmapPointsByMsLevel[msLevel];
if (i == 0 || i + 1 == dgv.RowCount || ((i + 1) % 1000) == 0)
{
heatmapGraphPane.CurveList.Clear();
heatmapGraphPane.GraphObjList.Add(new TextObj(String.Format("Loading {0}/{1}", i + 1, dgv.RowCount), 0.5, 0.5, CoordType.ChartFraction)
{
FontSpec = new FontSpec {
Border = new Border {
IsVisible = false
}, IsBold = true, Size = 24
}
});
msGraphControl.Refresh();
}
Application.DoEvents();
var bounds = heatmapBoundsByMsLevel[msLevel];
var spectrum = source.GetMassSpectrum(source.Source.Spectra[i].Index, peakPicker);
double scanTime = (double)dgv[scanTimeColumn.Index, i].Value;
var points = spectrum.Points;
for (int j = 0; j < points.Count; ++j)
{
double intensity = points[j].Y;
if (intensity == 0)
{
continue;
}
double mz = points[j].X;
bounds.MinX = Math.Min(bounds.MinX, mz);
bounds.MinY = Math.Min(bounds.MinY, scanTime);
bounds.MaxX = Math.Max(bounds.MaxX, mz);
bounds.MaxY = Math.Max(bounds.MaxY, scanTime);
heatmapPoints.Add(new Point3D(mz, scanTime, intensity));
}
}
var g = msGraphControl.CreateGraphics();
foreach (int msLevel in msLevels)
{
var bounds = heatmapBoundsByMsLevel[msLevel];
var heatmapData = new HeatMapData(heatmapPointsByMsLevel[msLevel]);
var heatmapGraphPane = heatmapGraphPaneByMsLevel[msLevel];
heatmapGraphPane.GraphObjList.Clear(); // remove "Loading..."
heatmapGraphPane.SetPoints(heatmapData, bounds.MinY, bounds.MaxY);
heatmapGraphPane.Title.Text = String.Format("Time to m/z Heatmap (ms{0})", msLevel + 1);
setScale(heatmapGraphPane.XAxis.Scale, bounds.MinX, bounds.MaxX);
setScale(heatmapGraphPane.YAxis.Scale, bounds.MinY, bounds.MaxY);
heatmapGraphPane.AxisChange(g);
heatmapGraphPane.SetScale(g);
msGraphControl.Refresh();
}
}
private void ShowHeatmap(double scanTime, int msLevel)
{
if (ionMobilityBinsByMsLevelAndScanTime.Count <= msLevel)
{
throw new ArgumentOutOfRangeException("msLevel", "no ion mobility bins for ms level " + msLevel);
}
var ionMobilityBinsByScanTime = ionMobilityBinsByMsLevelAndScanTime[msLevel];
if (!ionMobilityBinsByScanTime.Contains(scanTime))
{
throw new ArgumentOutOfRangeException("scanTime", "no ion mobility bins for scan time " + scanTime);
}
var ionMobilityBins = ionMobilityBinsByScanTime[scanTime];
var heatmapPoints = new List <Point3D>(ionMobilityBins.Count);
var heatmapGraphPane = heatmapGraphPaneByMsLevel[msLevel];
heatmapGraphPane.CurveList.Clear();
heatmapGraphPane.GraphObjList.Add(new TextObj("Loading...", 0.5, 0.5, CoordType.ChartFraction)
{
FontSpec = new FontSpec {
Border = new Border {
IsVisible = false
}, IsBold = true, Size = 24
}
});
msGraphControl.Refresh();
var bounds = heatmapBoundsByMsLevel[msLevel];
foreach (var bin in ionMobilityBins)
{
var spectrum = source.GetMassSpectrum(bin.BinIndex);
var points = spectrum.Points;
for (int j = 0; j < points.Count; ++j)
{
double mz = points[j].X;
double intensity = points[j].Y;
bounds.MinX = Math.Min(bounds.MinX, mz);
bounds.MinY = Math.Min(bounds.MinY, bin.IonMobility);
bounds.MaxX = Math.Max(bounds.MaxX, mz);
bounds.MaxY = Math.Max(bounds.MaxY, bin.IonMobility);
heatmapPoints.Add(new Point3D(mz, bin.IonMobility, intensity));
}
}
var g = msGraphControl.CreateGraphics();
var heatmapData = new HeatMapData(heatmapPoints);
heatmapGraphPane.GraphObjList.Clear(); // remove "Loading..."
heatmapGraphPane.SetPoints(heatmapData, bounds.MinY, bounds.MaxY);
heatmapGraphPane.Title.Text = String.Format("Ion Mobility Heatmap (ms{0} @ {1:F4} min.)", msLevel + 1, scanTime);
setScale(heatmapGraphPane.XAxis.Scale, bounds.MinX, bounds.MaxX);
setScale(heatmapGraphPane.YAxis.Scale, bounds.MinY, bounds.MaxY);
heatmapGraphPane.AxisChange(g);
heatmapGraphPane.SetScale(g);
msGraphControl.Refresh();
}