public void test2()
{
Peptide testPeptide = new Peptide("TTPSIIAYTDDETIVGQPAKR");
IsotopicProfile cluster = TomIsotopicPattern.GetIsotopePattern(testPeptide.GetEmpiricalFormulaIntArray(), TomIsotopicPattern.aafIsos);
TestUtilities.DisplayIsotopicProfileData(cluster);
}
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 tester1()
{
int[] empIntArray = { 43, 67, 12, 13, 0 };
IsotopicProfile iso = TomIsotopicPattern.GetIsotopePattern(empIntArray, TomIsotopicPattern.aafIsos);
TestUtilities.DisplayIsotopicProfileData(iso);
}
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());
}
public void getIsotopicProfileTest1()
{
var utils = new PeptideUtils();
var formula = utils.GetEmpiricalFormulaForPeptideSequence("SAMPLERPAMPLERSAMPLERPAMPLERSAMPLERPAMPLERSAMPLERPAMPLER");
var iso1 = isotopicDistributionCalculator.GetIsotopePattern(formula);
PeakUtilities.TrimIsotopicProfile(iso1, 0.001);
var tomGen = new TomIsotopicPattern();
var iso2 = tomGen.GetIsotopePattern(formula);
PeakUtilities.TrimIsotopicProfile(iso2, 0.001);
for (var i = 0; i < iso1.Peaklist.Count; i++)
{
var roundedI1 = (decimal)Math.Round(iso1.Peaklist[i].Height, 2);
var roundedI2 = (decimal)Math.Round(iso2.Peaklist[i].Height, 2);
Assert.AreEqual(roundedI1, roundedI2);
}
TestUtilities.DisplayIsotopicProfileData(iso1);
}
