public void GenerateTheoreticalProfileFromAve() { var isIt = isotopicDistributionCalculator.IsSetToLabeled; isotopicDistributionCalculator.SetLabeling("N", 14, .02, 15, .98); var cluster = isotopicDistributionCalculator.GetAveraginePattern(1979); isotopicDistributionCalculator.ResetToUnlabeled(); var sb = new StringBuilder(); sb.Append(Environment.NewLine); TestUtilities.IsotopicProfileDataToStringBuilder(sb, cluster); Console.Write(sb.ToString()); var cluster2 = _tomIsotopicPatternGenerator.GetAvnPattern(2000, true); Console.WriteLine(cluster2.Peaklist.Count); sb.Append(Environment.NewLine); TestUtilities.IsotopicProfileDataToStringBuilder(sb, cluster2); Console.WriteLine(sb.ToString()); }
public void compareTomIsotopicDist_with_Mercury() { double mz = 1154.98841279744; //mono MZ int chargestate = 2; double fwhm = 0.0290254950523376; //from second peak of isotopic profile double monoMass = 1154.98841279744 * chargestate - chargestate * 1.00727649; double resolution = mz / fwhm; MercuryDistributionCreator distcreator = new MercuryDistributionCreator(); distcreator.CreateDistribution(monoMass, chargestate, resolution); distcreator.getIsotopicProfile(); Assert.AreEqual(8, distcreator.IsotopicProfile.GetNumOfIsotopesInProfile()); StringBuilder sb = new StringBuilder(); TestUtilities.ReportIsotopicProfileData(sb, distcreator.IsotopicProfile); IsotopicProfile cluster = TomIsotopicPattern.GetAvnPattern(monoMass, false); sb.Append(Environment.NewLine); TestUtilities.ReportIsotopicProfileData(sb, cluster); Console.Write(sb.ToString()); }
public void test1() { IsotopicProfile cluster = TomIsotopicPattern.GetAvnPattern(2000, false); Console.WriteLine(cluster.Peaklist.Count); StringBuilder sb = new StringBuilder(); TestUtilities.ReportIsotopicProfileData(sb, cluster); Console.WriteLine(sb.ToString()); }