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(); }