public void GenerateFromMSMS()
{
dataFile = new MSDataFile(Properties.Settings.Default.mzXMLTestFile2);
spectrumCache = new SpectrumCache();
xicGenerator = new XicGenerator(dataFile.run, spectrumCache);
IXYData xic = xicGenerator.Generate(592.3, 592.3, 0.01, TimeUnit.Seconds);
Assert.AreEqual(239, xic.XValues.Count);
Assert.AreEqual(7.6804, Math.Round(xic.GetXYPair(168).XValue, 10));
Assert.AreEqual(519, xic.GetXYPair(168).YValue);
}
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();
xicGenerator = new XicGenerator(dataFile.run, spectrumCache);
timer = new Stopwatch();
}