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()); }