public GraphData(SrmDocument document, GraphData dataPrevious,
int resultIndex, double threshold, int?thresholdPrecision, bool refine, bool bestResult, PointsTypeRT pointsType)
{
_document = document;
_resultIndex = resultIndex;
_bestResult = bestResult;
_threshold = threshold;
_thresholdPrecision = thresholdPrecision;
_pointsType = pointsType;
_peptidesIndexes = new List <PeptideDocumentIndex>();
_peptidesTimes = new List <MeasuredRetentionTime>();
int index = -1;
var standards = new HashSet <string>();
if (RTGraphController.PointsType == PointsTypeRT.standards)
{
standards = document.GetRetentionTimeStandards();
}
// CONSIDER: Retention time prediction for small molecules?
foreach (var nodePeptide in document.Peptides)
{
index++;
switch (RTGraphController.PointsType)
{
default:
if (nodePeptide.IsDecoy)
{
continue;
}
break;
case PointsTypeRT.standards:
if (!standards.Contains(document.Settings.GetModifiedSequence(nodePeptide)))
{
continue;
}
break;
case PointsTypeRT.decoys:
if (!nodePeptide.IsDecoy)
{
continue;
}
break;
}
float?rt = null;
if (!bestResult)
{
rt = nodePeptide.GetSchedulingTime(resultIndex);
}
else
{
int iBest = nodePeptide.BestResult;
if (iBest != -1)
{
rt = nodePeptide.GetSchedulingTime(iBest);
}
}
if (!rt.HasValue)
{
rt = 0;
}
_peptidesIndexes.Add(new PeptideDocumentIndex(nodePeptide, index));
string modSeq = _document.Settings.GetSourceTextId(nodePeptide);
_peptidesTimes.Add(new MeasuredRetentionTime(modSeq, rt.Value));
}
_calculatorName = Settings.Default.RTCalculatorName;
RetentionScoreCalculatorSpec calc = !string.IsNullOrEmpty(_calculatorName)
? Settings.Default.GetCalculatorByName(Settings.Default.RTCalculatorName)
: null;
if (calc == null)
{
// Initialize all calculators
Settings.Default.RTScoreCalculatorList.Initialize(null);
//This call will pick the best calculator, disqualifying any iRT Calcs that do not have
//connected databases
_regressionAll = RetentionTimeRegression.CalcRegression(XmlNamedElement.NAME_INTERNAL,
Settings.Default.RTScoreCalculatorList,
_peptidesTimes,
_scoreCache,
true,
out _statisticsAll,
out _calculator);
}
else
{
// Initialize the one calculator
calc = Settings.Default.RTScoreCalculatorList.Initialize(null, calc);
_regressionAll = RetentionTimeRegression.CalcRegression(XmlNamedElement.NAME_INTERNAL,
new[] { calc },
_peptidesTimes,
_scoreCache,
true,
out _statisticsAll,
out _calculator);
//If _regressionAll is null, it is safe to assume that the calculator is an iRT Calc with
//its database disconnected.
if (_regressionAll == null)
{
var tryIrtCalc = calc as RCalcIrt;
//Only show an error message if the user specifically chooses this calculator.
if (dataPrevious != null && !ReferenceEquals(calc, dataPrevious.Calculator) && tryIrtCalc != null)
{
throw new DatabaseNotConnectedException(tryIrtCalc);
}
}
}
if (_regressionAll != null)
{
_scoreCache = new RetentionTimeScoreCache(new[] { _calculator }, _peptidesTimes,
dataPrevious != null ? dataPrevious._scoreCache : null);
if (dataPrevious != null && !ReferenceEquals(_calculator, dataPrevious._calculator))
{
_scoreCache.RecalculateCalcCache(_calculator);
}
_scoresRefined = _statisticsAll.ListHydroScores.ToArray();
_timesRefined = _statisticsAll.ListRetentionTimes.ToArray();
}
_regressionPredict = document.Settings.PeptideSettings.Prediction.RetentionTime;
if (_regressionPredict != null)
{
if (!Equals(_calculator, _regressionPredict.Calculator))
{
_regressionPredict = null;
}
else
{
IDictionary <string, double> scoreCache = null;
if (_regressionAll != null && ReferenceEquals(_regressionAll.Calculator, _regressionPredict.Calculator))
{
scoreCache = _statisticsAll.ScoreCache;
}
_statisticsPredict = _regressionPredict.CalcStatistics(_peptidesTimes, scoreCache);
}
}
// Only refine, if not already exceeding the threshold
_refine = refine && !IsRefined();
}
public override void UpdateGraph(bool checkData)
{
GraphHelper.FormatGraphPane(this);
SrmDocument document = GraphSummary.DocumentUIContainer.DocumentUI;
PeptideDocNode nodeSelected = null;
int resultIndex = (ShowReplicate == ReplicateDisplay.single ? GraphSummary.ResultsIndex : -1);
var results = document.Settings.MeasuredResults;
bool resultsAvailable = results != null;
if (resultsAvailable)
{
if (resultIndex == -1)
{
resultsAvailable = results.IsLoaded;
}
else
{
resultsAvailable = results.Chromatograms.Count > resultIndex &&
results.IsChromatogramSetLoaded(resultIndex);
}
}
if (!resultsAvailable)
{
Clear();
}
else
{
var nodeTree = GraphSummary.StateProvider.SelectedNode as SrmTreeNode;
var nodePeptide = nodeTree as PeptideTreeNode;
while (nodePeptide == null && nodeTree != null)
{
nodeTree = nodeTree.Parent as SrmTreeNode;
nodePeptide = nodeTree as PeptideTreeNode;
}
if (nodePeptide != null)
{
nodeSelected = nodePeptide.DocNode;
}
if (checkData)
{
double threshold = RTGraphController.OutThreshold;
bool refine = Settings.Default.RTRefinePeptides;
bool bestResult = (ShowReplicate == ReplicateDisplay.best);
if ((RTGraphController.PointsType == PointsTypeRT.standards && !document.GetRetentionTimeStandards().Any()) ||
(RTGraphController.PointsType == PointsTypeRT.decoys &&
!document.PeptideGroups.Any(nodePepGroup => nodePepGroup.Children.Cast <PeptideDocNode>().Any(nodePep => nodePep.IsDecoy))))
{
RTGraphController.PointsType = PointsTypeRT.targets;
}
PointsTypeRT pointsType = RTGraphController.PointsType;
if (!IsValidFor(document, resultIndex, bestResult, threshold, refine, pointsType))
{
Update(document, resultIndex, threshold, refine, pointsType);
if (refine && !IsRefined)
{
// Do refinement on a background thread.
ActionUtil.RunAsync(RefineData, "Refine data"); // Not L10N
}
}
}
Graph(nodeSelected);
}
AxisChange();
GraphSummary.GraphControl.Invalidate();
}