// ReSharper restore StringLiteralTypo public void TestComputeEmpiricalFormulaMassMethod1(string strEmpiricalFormula, double expectedMass) { var empiricalFormula = PeptideMassCalculator.GetEmpiricalFormulaComponents(strEmpiricalFormula); var computedMass = PeptideMassCalculator.ComputeMonoisotopicMass(empiricalFormula); var computedMassAlt = PeptideMassCalculator.ComputeMonoisotopicMass(empiricalFormula.ElementCounts, out _); Console.WriteLine("{0,-30} is {1:F5}; expected {2:F5}", strEmpiricalFormula, computedMass, expectedMass); Assert.AreEqual(computedMass, computedMassAlt, 1E-05, "The two overloads for ComputeMonoisotopicMass reported conflicting mass values"); Assert.AreEqual(expectedMass, computedMass, 0.0001, "Unexpected mass for the empirical formula"); }