public void GetMSMSSpectrum()
{
dataFile = new MSDataFile(Properties.Settings.Default.mzXMLTestFile2);
spectrumCache = new SpectrumCache();
averagedSpectrumExtractor = new AveragedSpectrumExtractor(dataFile.run, spectrumCache);
Domain.ISpectrum msmsSpectrum = averagedSpectrumExtractor.GetMSMSSpectrum(7.8, 1, 592.3, 0.5);
Assert.AreEqual(42279, msmsSpectrum.Count);
Assert.AreEqual(37, Math.Round(msmsSpectrum.GetXYPair(63).YValue, 5));
}
public void Open(string fileName, int sampleIndex)
{
if (_currentSampleIndex != sampleIndex || _currentFileName != fileName)
{
MSDataList msdList = new MSDataList();
ReaderList.FullReaderList.read(fileName, msdList);
_dataFile = msdList[0];
_run = _dataFile.run;
_currentFileName = fileName;
_currentSampleIndex = sampleIndex;
spectrumCache = new SpectrumCache();
ticGenerator = new TicGenerator(_run, spectrumCache);
xicGenerator = new XicGenerator(_run, spectrumCache);
spectrumExtractor = new SpectrumExtractor(_run, spectrumCache);
averagedSpectrumExtractor = new AveragedSpectrumExtractor(_run, spectrumCache);
}
}
public void MyTestInitialize()
{
dataFile = new MSDataFile(Properties.Settings.Default.mzXMLTestFile1);
spectrumCache = new SpectrumCache();
averagedSpectrumExtractor = new AveragedSpectrumExtractor(dataFile.run, spectrumCache);
timer = new Stopwatch();
}