public void TestPeptideAtomCompositionCalculator()
{
AtomComposition nterm = new AtomComposition("H");
AtomComposition cterm = new AtomComposition("OH");
Aminoacids aas = new Aminoacids();
PeptideAtomCompositionCalculator calc = new PeptideAtomCompositionCalculator(nterm, cterm, aas);
//Terminal only
IPeptideInfo terminalInfo = new IdentifiedPeptideInfo("", 0.0, 0);
AtomComposition terminalActual = calc.GetAtomComposition(terminalInfo);
Assert.AreEqual(2, terminalActual[Atom.H]);
Assert.AreEqual(1, terminalActual[Atom.O]);
//A:C3H5NO
IPeptideInfo peptideInfo = new IdentifiedPeptideInfo("A", 0.0, 0);
AtomComposition peptideActual = calc.GetAtomComposition(peptideInfo);
Assert.AreEqual(3, peptideActual[Atom.C]);
Assert.AreEqual(7, peptideActual[Atom.H]);
Assert.AreEqual(1, peptideActual[Atom.N]);
Assert.AreEqual(2, peptideActual[Atom.O]);
}
public void TestCompositionToString()
{
AtomComposition ac = new AtomComposition("C5H9NO");
Assert.AreEqual("C5H9NO", ac.ToString());
}