private static DeuterationResult GenerateDeuterationResult(Peptide peptide, ProteinState proteinState, Labeling labeling, Experiment experiment, Result result)
{
List<RunResult> replicates = new List<RunResult>();
foreach (Run run in experiment.GetRunsByProteinState(proteinState))
{
if (run.Labeling == labeling)
{
RunResult runResult = experiment.GetRunResult(result, run, peptide);
if (runResult != null)
{
replicates.Add(runResult);
}
}
}
DeuterationResult deuterationResult = new DeuterationResult(peptide, proteinState, labeling, replicates);
deuterationResult.AmountDeut = Math.Round(MathUtility.GetAverage(deuterationResult.DeuterationValues), 5);
deuterationResult.AmountDeuterationStandardDeviation = Math.Round(MathUtility.GetStandardDeviation(deuterationResult.DeuterationValues), 5);
deuterationResult.AmountDeuterationFromDeuterationDistribution = Math.Round(MathUtility.GetAverage(deuterationResult.DeuterationDistributedDeuterationValues), 5);
deuterationResult.AmountDeuterationFromDeuterationDistributionStandardDeviation = Math.Round(MathUtility.GetStandardDeviation(deuterationResult.DeuterationDistributedDeuterationValues), 5);
deuterationResult.CentroidMass = Math.Round(MathUtility.GetAverage(deuterationResult.CentroidMassValues), 5);
deuterationResult.CentroidMassStandardDeviation = Math.Round(MathUtility.GetStandardDeviation(deuterationResult.CentroidMassValues), 5);
if (replicates.Count > 0)
{
deuterationResult.TheoreticalCentroidMass = Math.Round(replicates.Average(item => item.TheoreticalAverageMass), 5);
}
return deuterationResult;
}
public DeuterationResult Clone()
{
DeuterationResult clonedDeutResult = new DeuterationResult(Peptide, ProteinState, Labeling, ReplicateResults);
clonedDeutResult.AmountDeut = AmountDeut;
clonedDeutResult.AmountDeuterationFromDeuterationDistribution = AmountDeuterationFromDeuterationDistribution;
clonedDeutResult.CentroidMass = CentroidMass;
clonedDeutResult.CentroidMassStandardDeviation = CentroidMassStandardDeviation;
clonedDeutResult.AmountDeuterationFromDeuterationDistributionStandardDeviation = AmountDeuterationFromDeuterationDistributionStandardDeviation;
clonedDeutResult.AmountDeuterationStandardDeviation = AmountDeuterationStandardDeviation;
return clonedDeutResult;
}
private void AssertResult(DeuterationResult result, double labelingPercent, double labelingTime, string sequence, double amountDeut)
{
Assert.AreEqual(labelingPercent, result.Labeling.LabelingPercent);
Assert.AreEqual(labelingTime, result.Labeling.LabelingTime);
Assert.AreEqual(sequence, result.Peptide.Sequence);
Assert.AreEqual(0, result.ReplicateResults.Count);
Assert.AreEqual(amountDeut, Math.Round(result.AmountDeut, 5));
}
