public void IncorrectNegativeParseTest()
{
// No longer accepting Unimod format
string formulaString = "C6H12N-O";
Assert.IsFalse(ChemicalFormula.TryParseString(formulaString, _elementProvider, out _));
}
/// <summary>Gets the modification.</summary>
/// <param name="descriptor">The descriptor.</param>
/// <returns></returns>
public IProteoformMassDelta?GetModification(IProFormaDescriptor descriptor)
{
if (ChemicalFormula.TryParseString(descriptor.Value, this._elementProvider, out IChemicalFormula chemicalFormula))
{
return(new FormulaModification(chemicalFormula));
}
else
{
throw new ProteoformModificationLookupException($"Could not parse formula string for descriptor {descriptor}");
}
}
private IChemicalFormula SimpleParseTest(string formulaString, params Tuple <string, int>[] elements)
{
bool success = ChemicalFormula.TryParseString(formulaString, _elementProvider, out IChemicalFormula chemicalFormula);
Assert.IsTrue(success);
Assert.IsNotNull(chemicalFormula);
IReadOnlyCollection <IEntityCardinality <IElement> > elementCollection = chemicalFormula.GetElements();
Assert.AreEqual(elements.Length, elementCollection.Count, "Element Count");
foreach (var(symbol, count) in elements)
{
IEntityCardinality <IElement> h = elementCollection.SingleOrDefault(e => e.Entity.Symbol == symbol);
Assert.IsNotNull(h, $"For element '{symbol}{count}'");
Assert.AreEqual(count, h.Count, $"For element '{symbol}{count}'");
}
return(chemicalFormula);
}
