protected List <PeakList <Peak> > MergePeakList(List <PeakList <Peak> > pklList)
{
int index = 0;
Progress.SetRange(0, pklList.Count);
Progress.Begin();
try
{
while (index < pklList.Count)
{
if (Progress.IsCancellationPending())
{
throw new UserTerminatedException();
}
Progress.SetPosition(index);
PeakList <Peak> currentPkl = pklList[index];
double maxGap = PrecursorUtils.ppm2mz(currentPkl.PrecursorMZ, this.ppmPrecursorTolerance);
int next = index + 1;
while (next < pklList.Count)
{
PeakList <Peak> nextPkl = pklList[next];
double retentionTimeGap = nextPkl.ScanTimes[0].RetentionTime -
currentPkl.ScanTimes[0].RetentionTime;
if (retentionTimeGap > this.retentionTimeTolerance)
{
break;
}
if (nextPkl.PrecursorCharge != currentPkl.PrecursorCharge)
{
next++;
continue;
}
double precursorMzGap = Math.Abs(nextPkl.PrecursorMZ - currentPkl.PrecursorMZ);
if (precursorMzGap < maxGap)
{
currentPkl.MergeByMZFirst(nextPkl, this.ppmPeakTolerance);
pklList.RemoveAt(next);
continue;
}
next++;
}
index++;
}
Progress.SetPosition(pklList.Count);
}
finally
{
Progress.End();
}
return(pklList);
}
public void TestMergeWith()
{
PeakList<Peak> pl1 = new PeakList<Peak>();
pl1.Add(new Peak(420, 10, 1));
pl1.Add(new Peak(445, 10, 1));
PeakList<Peak> pl2 = new PeakList<Peak>();
pl2.Add(new Peak(420.004, 30, 2));
pl2.Add(new Peak(445.004, 30, 1));
pl1.MergeByMZFirst(pl2, 50);
Assert.AreEqual(3, pl1.Count);
Assert.AreEqual(420, pl1[0].Mz, 0.001);
Assert.AreEqual(1, pl1[0].Charge);
Assert.AreEqual(420.004, pl1[1].Mz, 0.001);
Assert.AreEqual(2, pl1[1].Charge);
Assert.AreEqual(445.003, pl1[2].Mz, 0.001);
Assert.AreEqual(1, pl1[2].Charge);
Assert.AreEqual(10, pl1[0].Intensity);
Assert.AreEqual(30, pl1[1].Intensity);
Assert.AreEqual(40, pl1[2].Intensity);
}
