public RetentionTimeValues Scale(IRegressionFunction regressionFunction)
{
if (null == regressionFunction)
{
return(this);
}
double startRetentionTime = regressionFunction.GetY(StartRetentionTime);
double endRetentionTime = regressionFunction.GetY(EndRetentionTime);
double retentionTime = regressionFunction.GetY(RetentionTime);
double?fwhm;
if (Fwhm.HasValue)
{
double t1 = regressionFunction.GetY(RetentionTime - Fwhm.Value / 2);
double t2 = regressionFunction.GetY(RetentionTime + Fwhm.Value / 2);
fwhm = t2 - t1;
}
else
{
fwhm = null;
}
return(new RetentionTimeValues
{
RetentionTime = retentionTime,
StartRetentionTime = startRetentionTime,
EndRetentionTime = endRetentionTime,
Fwhm = fwhm,
});
}
public RetentionTimeValues Scale(IRegressionFunction regressionFunction)
{
if (null == regressionFunction)
{
return(this);
}
double startRetentionTime = regressionFunction.GetY(StartRetentionTime);
double endRetentionTime = regressionFunction.GetY(EndRetentionTime);
double retentionTime = regressionFunction.GetY(RetentionTime);
double?fwhm;
if (Fwhm.HasValue)
{
double t1 = regressionFunction.GetY(RetentionTime - Fwhm.Value / 2);
double t2 = regressionFunction.GetY(RetentionTime + Fwhm.Value / 2);
fwhm = t2 - t1;
}
else
{
fwhm = null;
}
return(ChangeProp(ImClone(this), im =>
{
im.RetentionTime = retentionTime;
im.StartRetentionTime = startRetentionTime;
im.EndRetentionTime = endRetentionTime;
im.Fwhm = fwhm;
}));
}
private static void AddRetentionTimesToDict(IRetentionTimeProvider retentionTimes,
IRegressionFunction regressionLine,
IDictionary <Target, IrtPeptideAverages> dictPeptideAverages,
IEnumerable <DbIrtPeptide> standardPeptideList)
{
var setStandards = new TargetMap <bool>(standardPeptideList.Select(peptide => new KeyValuePair <Target, bool>(peptide.Target, true)));
foreach (var pepTime in retentionTimes.PeptideRetentionTimes.Where(p => !setStandards.ContainsKey(p.PeptideSequence)))
{
var peptideModSeq = pepTime.PeptideSequence;
var timeSource = retentionTimes.GetTimeSource(peptideModSeq);
var irt = regressionLine.GetY(pepTime.RetentionTime);
if (!dictPeptideAverages.TryGetValue(peptideModSeq, out var pepAverage))
{
dictPeptideAverages.Add(peptideModSeq, new IrtPeptideAverages(peptideModSeq, irt, timeSource));
}
else
{
pepAverage.AddIrt(irt);
}
}
}
private PointPair CalculatePointPair <TChromInfoData>(int iResult, IEnumerable <TChromInfoData> chromInfoDatas, Func <TChromInfoData, RetentionTimeValues?> getRetentionTimeValues)
where TChromInfoData : ChromInfoData
{
var startTimes = new List <double>();
var endTimes = new List <double>();
var retentionTimes = new List <double>();
var fwhms = new List <double>();
foreach (var chromInfoData in chromInfoDatas)
{
var retentionTimeValues = getRetentionTimeValues(chromInfoData).GetValueOrDefault();
IRegressionFunction regressionFunction = null;
if (null != RetentionTimeTransform.RtTransformOp)
{
RetentionTimeTransform.RtTransformOp.TryGetRegressionFunction(chromInfoData.ChromFileInfo.FileId, out regressionFunction);
}
if (regressionFunction == null)
{
startTimes.Add(retentionTimeValues.StartRetentionTime);
endTimes.Add(retentionTimeValues.EndRetentionTime);
retentionTimes.Add(retentionTimeValues.RetentionTime);
fwhms.Add(retentionTimeValues.Fwhm ?? 0);
}
else
{
startTimes.Add(regressionFunction.GetY(retentionTimeValues.StartRetentionTime));
endTimes.Add(regressionFunction.GetY(retentionTimeValues.EndRetentionTime));
retentionTimes.Add(regressionFunction.GetY(retentionTimeValues.RetentionTime));
if (retentionTimeValues.Fwhm.HasValue)
{
fwhms.Add(regressionFunction.GetY(retentionTimeValues.RetentionTime +
retentionTimeValues.Fwhm.Value / 2)
-
regressionFunction.GetY(retentionTimeValues.RetentionTime -
retentionTimeValues.Fwhm.Value / 2));
}
else
{
fwhms.Add(0);
}
}
}
if (RTPeptideValue.All == RTPeptideGraphPane.RTValue)
{
var point = HiLowMiddleErrorBarItem.MakePointPair(iResult,
new Statistics(endTimes).Mean(),
new Statistics(startTimes).Mean(),
new Statistics(retentionTimes).Mean(),
new Statistics(fwhms).Mean());
return(point.IsInvalid ? PointPairMissing(iResult) : point);
}
IEnumerable <double> values;
switch (RTPeptideGraphPane.RTValue)
{
case RTPeptideValue.FWB:
values = startTimes.Select((startTime, index) => endTimes[index] - startTime);
break;
case RTPeptideValue.FWHM:
values = fwhms;
break;
default:
values = retentionTimes;
break;
}
return(RetentionTimeTransform.AggregateOp.MakeBarValue(iResult, values));
}
public RetentionTimeValues Scale(IRegressionFunction regressionFunction)
{
if (null == regressionFunction)
{
return this;
}
double startRetentionTime = regressionFunction.GetY(StartRetentionTime);
double endRetentionTime = regressionFunction.GetY(EndRetentionTime);
double retentionTime = regressionFunction.GetY(RetentionTime);
double? fwhm;
if (Fwhm.HasValue)
{
double t1 = regressionFunction.GetY(RetentionTime - Fwhm.Value/2);
double t2 = regressionFunction.GetY(RetentionTime + Fwhm.Value/2);
fwhm = t2 - t1;
}
else
{
fwhm = null;
}
return new RetentionTimeValues
{
RetentionTime = retentionTime,
StartRetentionTime = startRetentionTime,
EndRetentionTime = endRetentionTime,
Fwhm = fwhm,
};
}