public void TestGeneratingProductXic() { var methodName = MethodBase.GetCurrentMethod().Name; TestUtils.ShowStarting(methodName); if (!File.Exists(TestRawFilePath)) { Assert.Ignore(@"Skipping test {0} since file not found: {1}", methodName, TestRawFilePath); } var run = InMemoryLcMsRun.GetLcMsRun(TestRawFilePath); // const string rafFilePath = @"C:\cygwin\home\kims336\Data\QCShewQE\QC_Shew_13_04_A_17Feb14_Samwise_13-07-28.raf"; const string rafFilePath = @"H:\Research\Jarret\10mz\raw\Q_2014_0523_50_10_fmol_uL_10mz.raf"; if (!File.Exists(rafFilePath)) { Assert.Ignore(@"Skipping raf portion of test {0} since file not found: {1}", methodName, rafFilePath); } var rafRun = new PbfLcMsRun(rafFilePath); const double precursorIonMz = 815.16; const double productIonMz = 902.445; var tolerance = new Tolerance(10); var xic1 = run.GetFullProductExtractedIonChromatogram(productIonMz, tolerance, precursorIonMz); // xic1.Display(); var xic2 = rafRun.GetFullProductExtractedIonChromatogram(productIonMz, tolerance, precursorIonMz); // xic2.Display(); Assert.True(xic1.Equals(xic2)); Console.WriteLine(@"Done"); }
public void TestGeneratingProductXics() { var methodName = MethodBase.GetCurrentMethod().Name; TestUtils.ShowStarting(methodName); if (!File.Exists(TestRawFilePath)) { Assert.Ignore(@"Skipping test {0} since file not found: {1}", methodName, TestRawFilePath); } var run = InMemoryLcMsRun.GetLcMsRun(TestRawFilePath); // const string rafFilePath = @"C:\cygwin\home\kims336\Data\QCShewQE\QC_Shew_13_04_A_17Feb14_Samwise_13-07-28.raf"; const string rafFilePath = @"H:\Research\Jarret\10mz\raw\Q_2014_0523_50_10_fmol_uL_10mz.raf"; if (!File.Exists(rafFilePath)) { Assert.Ignore(@"Skipping raf portion of test {0} since file not found: {1}", methodName, rafFilePath); } var rafRun = new PbfLcMsRun(rafFilePath); var tolerance = new Tolerance(10); var mzArr = new double[100000]; var precursorMzArr = new double[mzArr.Length]; var rnd = new Random(); for (var i = 0; i < mzArr.Length; i++) { mzArr[i] = rnd.NextDouble() * 1450.0 + 50.0; precursorMzArr[i] = rnd.NextDouble() * (810.0 - 390.0) + 390.0; } var sw = new System.Diagnostics.Stopwatch(); //double sec; // method 1 sw.Start(); for (var i = 0; i < mzArr.Length; i++) { var mz = mzArr[i]; var tolTh = tolerance.GetToleranceAsTh(mz); var minMz = mz - tolTh; var maxMz = mz + tolTh; var xic1 = run.GetFullProductExtractedIonChromatogram(minMz, maxMz, precursorMzArr[i]); //var xic2 = rafRun.GetFullProductExtractedIonChromatogram(minMz, maxMz, precursorMzArr[i]); //Assert.True(xic1.Equals(xic2)); } sw.Stop(); Console.WriteLine(@"Method 1: {0:f4} sec", sw.Elapsed.TotalSeconds); sw.Reset(); sw.Start(); for (var i = 0; i < mzArr.Length; i++) { var mz = mzArr[i]; var tolTh = tolerance.GetToleranceAsTh(mz); var minMz = mz - tolTh; var maxMz = mz + tolTh; rafRun.GetFullProductExtractedIonChromatogram(minMz, maxMz, precursorMzArr[i]); } sw.Stop(); Console.WriteLine(@"Method 2: {0:f4} sec", sw.Elapsed.TotalSeconds); Console.WriteLine(@"Done"); }