Exemplo n.º 1
0
        public void TestGetAminoAcidMass(char aminoAcidSymbol, double expectedMass)
        {
            var computedMass = mPeptideMassCalculator.GetAminoAcidMass(aminoAcidSymbol);

            var empiricalFormula = new EmpiricalFormula();

            empiricalFormula.AddElements(mPeptideMassCalculator.GetAminoAcidEmpiricalFormula(aminoAcidSymbol));

            var computedMassAlt = PeptideMassCalculator.ComputeMonoisotopicMass(empiricalFormula);

            Assert.AreEqual(expectedMass, computedMass, 0.0001, "Amino acid does not match the expected value");

            Assert.AreEqual(computedMass, computedMassAlt, 1E-05, "GetAminoAcidMass and ComputeMonoisotopicMass do not agree on the mass for the amino acid");
        }