/// <summary>
/// ParallelMS3: MS1->MS2->MS2->MS3->MS3->MS1->...
/// Otherwise: MS1->MS2->MS3->MS2->MS3->MS1->...
/// </summary>
/// <param name="fileName"></param>
/// <param name="isParallelMS3">True:MS1->MS2->MS2->MS3->MS3->MS1</param>
/// <returns></returns>
public static IRawFile2 GetRawFileReader(string fileName, bool isParallelMS3 = false)
{
IRawFile2 result = DoGetRawFileReader(fileName, isParallelMS3);
result.Open(fileName);
return(result);
}
protected List <PeakList <Peak> > ReadTandemMassFromRaw(FileInfo rawFilename, List <int> ignoreScans)
{
string experimental = FileUtils.ChangeExtension(rawFilename.Name, "");
var result = new List <PeakList <Peak> >();
bool bReadAgain = false;
rawReader.Open(rawFilename.FullName);
try
{
int firstSpectrumNumber = rawReader.GetFirstSpectrumNumber();
int lastSpectrumNumber = rawReader.GetLastSpectrumNumber();
Progress.SetRange(firstSpectrumNumber, lastSpectrumNumber);
Progress.Begin();
try
{
for (int scan = firstSpectrumNumber; scan <= lastSpectrumNumber; scan++)
{
if (Progress.IsCancellationPending())
{
throw new UserTerminatedException();
}
if (ignoreScans.Contains(scan))
{
continue;
}
Progress.SetPosition(scan);
int msLevel = rawReader.GetMsLevel(scan);
if (msLevel > 1)
{
PeakList <Peak> pkl;
try
{
pkl = rawReader.GetPeakList(scan);
}
catch (RawReadException ex)
{
ignoreScans.Add(ex.Scan);
File.WriteAllLines(GetIgnoreScanFile(rawFilename), (from i in ignoreScans
let s = i.ToString()
select s).ToArray());
bReadAgain = true;
break;
}
pkl.Precursor = rawReader.GetPrecursorPeakWithMasterScan(scan);
pkl.MsLevel = msLevel;
pkl.Experimental = experimental;
pkl.ScanTimes.Add(new ScanTime(scan, rawReader.ScanToRetentionTime(scan)));
pkl.ScanMode = rawReader.GetScanMode(scan);
if (pkl.PrecursorCharge == 0)
{
pkl.PrecursorCharge = PrecursorUtils.GuessPrecursorCharge(pkl, pkl.PrecursorMZ);
}
PeakList <Peak> pklProcessed = this.pklProcessor.Process(pkl);
if (null != pklProcessed && pklProcessed.Count > 0)
{
result.Add(pklProcessed);
}
}
}
}
finally
{
Progress.End();
}
}
finally
{
rawReader.Close();
}
if (bReadAgain)
{
return(ReadTandemMassFromRaw(rawFilename, ignoreScans));
}
else
{
return(result);
}
}
public void Open(string fileName)
{
rawFile.Open(fileName);
}