// 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");
}
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");
}
