private void DoValidate()
{
if (!BioMassCalc.IsSkylineHeavySymbol(IsotopeSymbol)) // e.g. accept H' but not D
{
throw new InvalidDataException(string.Format(Resources.IsotopeEnrichmentItem_DoValidate_Isotope_enrichment_is_not_supported_for_the_symbol__0__, IsotopeSymbol));
}
if (MIN_ATOM_PERCENT_ENRICHMENT > AtomPercentEnrichment ||
AtomPercentEnrichment > MAX_ATOM_PERCENT_ENRICHMENT)
{
throw new InvalidDataException(string.Format(Resources.IsotopeEnrichmentItem_DoValidate_Atom_percent_enrichment__0__must_be_between__1__and__2__,
AtomPercentEnrichment, MIN_ATOM_PERCENT_ENRICHMENT, MAX_ATOM_PERCENT_ENRICHMENT));
}
}
public void TestGetHeavyFormula()
{
Assert.AreEqual("C'O2", SequenceMassCalc.GetHeavyFormula("CO2", LabelAtoms.C13));
Assert.AreEqual("C'O2", SequenceMassCalc.GetHeavyFormula("C'O2", LabelAtoms.C13));
Assert.AreEqual("C'", SequenceMassCalc.GetHeavyFormula("C", LabelAtoms.C13));
Assert.AreEqual("N'", SequenceMassCalc.GetHeavyFormula("N", LabelAtoms.N15));
Assert.AreEqual("O'", SequenceMassCalc.GetHeavyFormula("O", LabelAtoms.O18));
Assert.AreEqual("H'", SequenceMassCalc.GetHeavyFormula("H", LabelAtoms.H2));
Assert.AreEqual("Cl'", SequenceMassCalc.GetHeavyFormula("Cl", LabelAtoms.Cl37));
Assert.AreEqual("Br'", SequenceMassCalc.GetHeavyFormula("Br", LabelAtoms.Br81));
Assert.AreEqual("P'", SequenceMassCalc.GetHeavyFormula("P", LabelAtoms.P32));
Assert.AreEqual("S'", SequenceMassCalc.GetHeavyFormula("S", LabelAtoms.S34));
// Make sure IUPAC nicknames don't find their way into our list of heavy symbols
Assume.IsTrue(BioMassCalc.IsSkylineHeavySymbol("H'"));
Assume.IsFalse(BioMassCalc.IsSkylineHeavySymbol("D"));
Assume.IsFalse(BioMassCalc.IsSkylineHeavySymbol("T"));
}