public static IEnumerable <RegressionOption> All(SrmDocument document)
{
yield return(new RegressionOption(Resources.RegressionOption_All_Fixed_points));
var docPeptides = new Dictionary <Target, PeptideDocNode>();
foreach (var nodePep in document.Peptides.Where(nodePep => nodePep.PercentileMeasuredRetentionTime.HasValue && !nodePep.IsDecoy))
{
if (!docPeptides.ContainsKey(nodePep.ModifiedTarget))
{
docPeptides[nodePep.ModifiedTarget] = nodePep;
}
}
foreach (var standard in Settings.Default.IrtStandardList.Where(standard => !ReferenceEquals(standard, IrtStandard.EMPTY)))
{
var pepMatches = new List <Tuple <DbIrtPeptide, PeptideDocNode> >();
foreach (var pep in standard.Peptides)
{
if (docPeptides.TryGetValue(pep.GetNormalizedModifiedSequence(), out var nodePep))
{
pepMatches.Add(Tuple.Create(pep, nodePep));
}
}
if (RCalcIrt.TryGetRegressionLine(
pepMatches.Select(pep => (double)pep.Item2.PercentileMeasuredRetentionTime.Value).ToList(),
pepMatches.Select(pep => pep.Item1.Irt).ToList(),
RCalcIrt.MinStandardCount(standard.Peptides.Count), out var regressionLine))
{
yield return(new RegressionOption(standard.Name, regressionLine, pepMatches, null, false, false));
}
}
}
private static RegressionLine GetRegression(TargetMap <double> knownIrts, DbIrtPeptide[] matchingPeptides, int?minPoints, out RegressionGraphData graphData)
{
graphData = null;
var matchingPeptideIrts = new TargetMap <List <double> >(matchingPeptides.Select(pep =>
new KeyValuePair <Target, List <double> >(pep.ModifiedTarget, new List <double>())));
foreach (var pep in matchingPeptides)
{
var list = matchingPeptideIrts[pep.ModifiedTarget];
list.Add(pep.Irt);
}
var listX = new List <double>();
var listY = new List <double>();
var targets = new Dictionary <int, Target>();
foreach (var(i, kvp) in matchingPeptideIrts.Where(kvp => kvp.Value.Count > 0).Select((kvp, i) => Tuple.Create(i, kvp)))
{
targets[i] = kvp.Key;
listX.Add(new Statistics(kvp.Value).Median());
listY.Add(knownIrts[kvp.Key]);
}
var regressionMinPoints = minPoints ?? RCalcIrt.MinStandardCount(knownIrts.Count);
var removed = new List <Tuple <double, double> >();
if (!IrtRegression.TryGet <RegressionLine>(listX, listY, regressionMinPoints, out var regression, removed))
{
return(null);
}
var outliers = new HashSet <int>();
for (var i = 0; i < listX.Count; i++)
{
if (removed.Contains(Tuple.Create(listX[i], listY[i])))
{
outliers.Add(i);
}
}
graphData = new RegressionGraphData
{
Title = Resources.ChooseIrtStandardPeptidesDlg_OkDialog_Linear_regression,
LabelX = Resources.ChooseIrtStandardPeptidesDlg_OkDialog_Library_iRTs,
LabelY = Resources.ChooseIrtStandardPeptidesDlg_OkDialog_Known_iRTs,
XValues = listX.ToArray(),
YValues = listY.ToArray(),
Tooltips = targets.ToDictionary(target => target.Key, target => target.Value.ToString()),
OutlierIndices = outliers,
RegressionLine = regression,
MinCorrelation = RCalcIrt.MIN_IRT_TO_TIME_CORRELATION,
MinPoints = regressionMinPoints,
};
return(regression as RegressionLine);
}
private static void removePeptidesAndImport(IrtStandard standard, int numPeptides)
{
Target[] standardPeptides = null;
List <Target> removedPeptides = null;
RunUI(() =>
{
standardPeptides = standard.Peptides.Select(pep => pep.Target).ToArray();
removedPeptides = standardPeptides.Except(SkylineWindow.DocumentUI.Peptides.Select(nodePep => nodePep.ModifiedTarget)).ToList();
});
var toRemove = standardPeptides.Except(removedPeptides).ToArray();
if (numPeptides > toRemove.Length)
{
Assert.Fail("Not enough peptides to remove");
}
for (var i = 0; i < numPeptides; i++)
{
RemovePeptide(toRemove[i]);
removedPeptides.Add(toRemove[i]);
}
if (!removedPeptides.Any())
{
var importResultsDlg = ShowDialog <ImportResultsDlg>(SkylineWindow.ImportResults);
OkDialog(importResultsDlg, importResultsDlg.CancelDialog);
return;
}
var docCount = standardPeptides.Length - removedPeptides.Count;
if (docCount >= RCalcIrt.MinStandardCount(standardPeptides.Length))
{
var allowedMissing = docCount - RCalcIrt.MinStandardCount(standardPeptides.Length);
var warningDlg = ShowDialog <MultiButtonMsgDlg>(SkylineWindow.ImportResults);
RunUI(() =>
{
foreach (var pep in removedPeptides)
{
Assert.IsTrue(warningDlg.Message.Contains(pep.ToString()));
}
Assert.IsTrue(warningDlg.Message.Contains(
string.Format(Resources.SkylineWindow_ImportResults_The_document_contains__0__of_these_iRT_standard_peptides_, docCount)));
Assert.IsTrue(warningDlg.Message.Contains(
allowedMissing > 0
? string.Format(Resources.SkylineWindow_ImportResults_A_maximum_of__0__may_be_missing_and_or_outliers_for_a_successful_import_, allowedMissing)
: Resources.SkylineWindow_ImportResults_None_may_be_missing_or_outliers_for_a_successful_import_));
});
OkDialog(warningDlg, warningDlg.BtnCancelClick);
}
else
{
var errorDlg = ShowDialog <MessageDlg>(SkylineWindow.ImportResults);
RunUI(() =>
{
foreach (var pep in removedPeptides)
{
Assert.IsTrue(errorDlg.Message.Contains(pep.ToString()));
}
Assert.IsTrue(errorDlg.Message.Contains(
docCount > 0
? string.Format(Resources.SkylineWindow_ImportResults_The_document_only_contains__0__of_these_iRT_standard_peptides_, docCount)
: Resources.SkylineWindow_ImportResults_The_document_does_not_contain_any_of_these_iRT_standard_peptides_));
Assert.IsTrue(errorDlg.Message.Contains(Resources.SkylineWindow_ImportResults_Add_missing_iRT_standard_peptides_to_your_document_or_change_the_retention_time_predictor_));
});
OkDialog(errorDlg, errorDlg.OkDialog);
}
}