public void CZE_RetentionTime_Test()
{
CZE testCZE = new CZE(1, 1);
double expElutionTime = 1;
double expMu = Math.Round(testCZE.ExperimentalElectrophoreticMobility(expElutionTime), 0);
Assert.AreEqual(expMu, 16666667);
double theoreticalElutionTime = testCZE.TheoreticalElutionTime(expMu);
Assert.AreEqual(Math.Round(expElutionTime, 5), Math.Round(theoreticalElutionTime, 5));
for (int i = 0; i < _peptidesCZE.GetLength(0); i++)
{
var peptide = new PeptideWithSetModifications((string)_peptidesCZE[i, 0], new Dictionary <string, Modification>());
object obj = _peptidesCZE[i, 1];
double expected = (double)_peptidesCZE[i, 1];
double actual = CZE.PredictedElectrophoreticMobility(peptide.BaseSequence, peptide.MonoisotopicMass);
// Round the returned value to match the values presented
// in the supporting information of the SSRCalc 3 publication.
// First cast to float, since the added precision of the double
// caused the double representation of 12.805 to round to 12.80
// instead of 12.81. When diffed with 12.81 the result was
// 0.005000000000002558.
double actualRound = Math.Round((float)actual, 2);
// Extra conditional added to improve debugging of issues.
if (Math.Abs(expected - actual) > 0.005)
{
Assert.AreEqual(expected, actualRound, "Peptide {0}", peptide);
}
}
}
public static void TestElectrophoreticMobilityPredictions()
{
CZE testCZE = new CZE();
double expMu = Math.Round(testCZE.ExperimentalElectrophoreticMobility(1, 1, 1), 0);
Assert.AreEqual(expMu, 16666667);
double predMu = Math.Round(testCZE.PredictedElectrophoreticMobility("ATPATEESTVPATQSSALPAAK", 2127.0708), 0);
Assert.AreEqual(predMu, 12);
}
