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());
}