public void Mercury_HexNAc()
{
IIsotopeDistGenerator gen = new Mercury7();
IsotopicDistribution hexnac_mercury = gen.GenerateIsotopicDistribution(hexnac_form);
for (int i = 0; i < hexnac_ref.Length; i++)
{
Assert.AreEqual(hexnac_ref.Masses[i], hexnac_mercury.Masses[i], 0.0001);
Assert.AreEqual(hexnac_ref.Intensities[i], hexnac_mercury.Intensities[i], 0.0001);
}
}
public void Mercury_Carbonic()
{
IIsotopeDistGenerator gen = new Mercury7();
IsotopicDistribution ca_mercury = gen.GenerateIsotopicDistribution(ca_form);
for (int i = 0; i < ca_ref.Length; i++)
{
// mMass doesn't calculate the intensity of the monoisotopic mass peak so need to offset by 4
Assert.AreEqual(ca_ref.Masses[i], ca_mercury.Masses[i + 4], 0.01);
Assert.AreEqual(ca_ref.Intensities[i], ca_mercury.Intensities[i + 4], 0.01);
}
}
private static void BenchmarkIsotopicEvelopeGeneration()
{
// Generate the formulas
var random = new Random(1);
var chemicalFormulas = new IChemicalFormula[MaxRunValue];
IElementProvider elementProvider = new MockElementProvider();
for (int i = 2; i < MaxRunValue; i++)
{
var elements = new[]
{
new EntityCardinality <IElement>(elementProvider.GetElement("H"), (int)(random.Next(i) * 7.7583)),
new EntityCardinality <IElement>(elementProvider.GetElement("C"), (int)(random.Next(i) * 4.9384)),
new EntityCardinality <IElement>(elementProvider.GetElement("N"), (int)(random.Next(i) * 1.3577)),
new EntityCardinality <IElement>(elementProvider.GetElement("O"), (int)(random.Next(i) * 1.4773)),
new EntityCardinality <IElement>(elementProvider.GetElement("S"), (int)(random.Next(i) * 0.0417)),
};
chemicalFormulas[i] = new ChemicalFormula(elements);
}
var stopwatch = new Stopwatch();
// Time UW Madison (port)
var fineGrain = new FineStructureIsotopicGenerator();
stopwatch.Reset();
stopwatch.Start();
for (int i = 2; i < MaxRunValue; i++)
{
var nice = fineGrain.GenerateIsotopicDistribution(chemicalFormulas[i], 0.2, 1E-26);
}
stopwatch.Stop();
Console.WriteLine("Elapsed time for UofW Madison Port: " + stopwatch.Elapsed);
// Time Northwestern (port)
var mercury7 = new Mercury7();
stopwatch.Reset();
stopwatch.Start();
for (int i = 2; i < MaxRunValue; i++)
{
MassSpectrometry.IIsotopicDistribution nice = mercury7.GenerateIsotopicDistribution(chemicalFormulas[i]);
}
stopwatch.Stop();
Console.WriteLine("Elapsed time for Northwestern Port: " + stopwatch.Elapsed);
}
