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());
}
/// <summary>
/// Method for creating all theoretical profiles in advance. There's not much advantage in doing this...
/// </summary>
/// <param name="startMass"></param>
/// <param name="stopMass"></param>
private void CreateAllTheoreticalProfilesForMassRange(int startMass = 400, int stopMass = 5000)
{
for (var i = startMass; i <= stopMass; i++)
{
var profile = _isotopicDistCalculator.GetAveraginePattern(i);
_averagineProfileLookupTable.Add(i, profile);
}
}
public override void GenerateTheorFeature(TargetBase mt)
{
Check.Require(mt != null, "FeatureGenerator failed. Target must not be null.");
var iso = IsotopicDistCalculator.GetAveraginePattern(mt.MZ);
PeakUtilities.TrimIsotopicProfile(iso, LowPeakCutOff);
iso.ChargeState = mt.ChargeState;
mt.IsotopicProfile = iso;
}
