public void FindPeaks(double[] retentionTimes, TimeIntervals timeIntervals, ExplicitRetentionTimeInfo explicitRT)
{
Finder = Crawdads.NewCrawdadPeakFinder();
Finder.SetChromatogram(Times, Intensities);
if (timeIntervals == null)
{
RawPeaks = Finder.CalcPeaks(MAX_PEAKS, TimesToIndices(retentionTimes));
}
else
{
var identifiedIndices = TimesToIndices(retentionTimes);
var allPeaks = timeIntervals.Intervals.SelectMany(interval =>
FindIntervalPeaks(interval.Key, interval.Value, identifiedIndices));
RawPeaks = allPeaks.OrderByDescending(peak => Tuple.Create(peak.Identified, peak.Area))
.Take(MAX_PEAKS).ToArray();
}
// Calculate smoothing for later use in extending the Crawdad peaks
IntensitiesSmooth = ChromatogramInfo.SavitzkyGolaySmooth(Intensities.ToArray());
// Accept only peaks within the user-provided RT window, if any
if (explicitRT != null)
{
var winLow = (float)(explicitRT.RetentionTime - 0.5 * (explicitRT.RetentionTimeWindow ?? 0));
var winHigh = winLow + (float)(explicitRT.RetentionTimeWindow ?? 0);
RawPeaks = RawPeaks.Where(rp =>
{
var t = Times[rp.TimeIndex];
return(winLow <= t && t <= winHigh);
});
}
}
public static void MakeChromatogramInfo(SignedMz precursorMz, LibraryChromGroup chromGroup, LibraryChromGroup.ChromData chromData, out ChromatogramInfo chromatogramInfo, out TransitionChromInfo transitionChromInfo)
{
var crawPeakFinder = Crawdads.NewCrawdadPeakFinder();
crawPeakFinder.SetChromatogram(chromGroup.Times, chromData.Intensities);
var crawdadPeak =
crawPeakFinder.GetPeak(
FindNearestIndex(chromGroup.Times, (float)chromGroup.StartTime),
FindNearestIndex(chromGroup.Times, (float)chromGroup.EndTime));
var chromPeak = new ChromPeak(crawPeakFinder, crawdadPeak, 0, chromGroup.Times, chromData.Intensities, null);
transitionChromInfo = new TransitionChromInfo(null, 0, chromPeak, new float?[0], Annotations.EMPTY,
UserSet.FALSE);
var peaks = new[] { chromPeak };
var header = new ChromGroupHeaderInfo(precursorMz,
0, // file index
1, // numTransitions
0, // startTransitionIndex
peaks.Length, // numPeaks
0, // startPeakIndex
0, // startscoreindex
0, // maxPeakIndex
chromGroup.Times.Length, // numPoints
0, // compressedSize
0, // uncompressedsize
0, //location
0, -1, -1, null, null);
chromatogramInfo = new ChromatogramInfo(header,
new Dictionary <Type, int>(), 0,
new ChromCachedFile[0],
new[] { new ChromTransition(chromData.Mz, 0, 0, 0, ChromSource.unknown), },
peaks, null,
chromGroup.Times, new[] { chromData.Intensities }, null, null);
}
public static void MakeChromatogramInfo(double precursorMz, LibraryChromGroup chromGroup, LibraryChromGroup.ChromData chromData, out ChromatogramInfo chromatogramInfo, out TransitionChromInfo transitionChromInfo)
{
var crawPeakFinder = new CrawdadPeakFinder();
crawPeakFinder.SetChromatogram(chromGroup.Times, chromData.Intensities);
var crawdadPeak =
crawPeakFinder.GetPeak(
FindNearestIndex(chromGroup.Times, (float)chromGroup.StartTime),
FindNearestIndex(chromGroup.Times, (float)chromGroup.EndTime));
var chromPeak = new ChromPeak(crawPeakFinder, crawdadPeak, 0, chromGroup.Times, chromData.Intensities, null);
transitionChromInfo = new TransitionChromInfo(null, 0, chromPeak, new float?[0], Annotations.EMPTY,
UserSet.FALSE);
var peaks = new[] { chromPeak };
var header = new ChromGroupHeaderInfo5(new ChromGroupHeaderInfo(
(float)precursorMz, 0, 1, 0, peaks.Length, 0, 0,
chromGroup.Times.Length, 0, 0));
chromatogramInfo = new ChromatogramInfo(header,
new Dictionary <Type, int>(), 0,
new ChromCachedFile[0],
new[] { new ChromTransition(chromData.Mz, 0, 0, 0, ChromSource.unknown), },
peaks, null,
chromGroup.Times, new[] { chromData.Intensities }, null, null);
}
public static int FindScanIndex(ChromatogramInfo chromatogramInfo, double retentionTime)
{
if (chromatogramInfo.TimeIntensities.ScanIds == null)
{
return(-1);
}
return(FindScanIndex(chromatogramInfo.Times, retentionTime, 0, chromatogramInfo.Times.Count));
}
public void FindPeaks(double[] retentionTimes)
{
Finder = Crawdads.NewCrawdadPeakFinder();
Finder.SetChromatogram(Times, Intensities);
RawPeaks = Finder.CalcPeaks(MAX_PEAKS, TimesToIndices(retentionTimes));
// Calculate smoothing for later use in extending the Crawdad peaks
IntensitiesSmooth = ChromatogramInfo.SavitzkyGolaySmooth(Intensities.ToArray());
}
public SummaryTransitionPeakData(SrmDocument document,
TransitionDocNode nodeTran,
ChromatogramSet chromatogramSet,
ChromatogramInfo tranChromInfo)
{
NodeTran = nodeTran;
_chromInfo = tranChromInfo;
}
public void FindPeaks(double[] retentionTimes, bool requireDocNode)
{
Finder = new CrawdadPeakFinder();
Finder.SetChromatogram(Times, Intensities);
if (requireDocNode && DocNode == null)
{
RawPeaks = new CrawdadPeak[0];
}
else
{
RawPeaks = Finder.CalcPeaks(MAX_PEAKS, TimesToIndices(retentionTimes));
// Calculate smoothing for later use in extending the Crawdad peaks
IntensitiesSmooth = ChromatogramInfo.SavitzkyGolaySmooth(Intensities);
}
}
public static void MakeChromatogramInfo(SignedMz precursorMz, LibraryChromGroup chromGroup, LibraryChromGroup.ChromData chromData, out ChromatogramInfo chromatogramInfo, out TransitionChromInfo transitionChromInfo)
{
var timeIntensities = new TimeIntensities(chromGroup.Times, chromData.Intensities, null, null);
var crawPeakFinder = Crawdads.NewCrawdadPeakFinder();
crawPeakFinder.SetChromatogram(chromGroup.Times, chromData.Intensities);
var crawdadPeak =
crawPeakFinder.GetPeak(
FindNearestIndex(chromGroup.Times, (float)chromGroup.StartTime),
FindNearestIndex(chromGroup.Times, (float)chromGroup.EndTime));
var chromPeak = new ChromPeak(crawPeakFinder, crawdadPeak, 0, timeIntensities, null);
transitionChromInfo = new TransitionChromInfo(null, 0, chromPeak,
IonMobilityFilter.EMPTY, // CONSIDER(bspratt) IMS in chromatogram libraries?
new float?[0], Annotations.EMPTY,
UserSet.FALSE);
var peaks = new[] { chromPeak };
var header = new ChromGroupHeaderInfo(precursorMz,
0, // file index
1, // numTransitions
0, // startTransitionIndex
peaks.Length, // numPeaks
0, // startPeakIndex
0, // startscoreindex
0, // maxPeakIndex
chromGroup.Times.Length, // numPoints
0, // compressedSize
0, // uncompressedsize
0, //location
0, -1, -1, null, null, null, eIonMobilityUnits.none); // CONSIDER(bspratt) IMS in chromatogram libraries?
var driftTimeFilter = IonMobilityFilter.EMPTY; // CONSIDER(bspratt) IMS in chromatogram libraries?
var groupInfo = new ChromatogramGroupInfo(header,
new Dictionary <Type, int>(),
new byte[0],
new ChromCachedFile[0],
new[] { new ChromTransition(chromData.Mz, 0, (float)(driftTimeFilter.IonMobility.Mobility ?? 0), (float)(driftTimeFilter.IonMobilityExtractionWindowWidth ?? 0), ChromSource.unknown), },
peaks,
null)
{
TimeIntensitiesGroup = TimeIntensitiesGroup.Singleton(timeIntensities)
};
chromatogramInfo = new ChromatogramInfo(groupInfo, 0);
}
private void VerifyChromatogramData(CultureInfo cultureInfo, ChromatogramInfo chromatogram, DataGridViewRow row, DataGridViewColumn colTimes,
DataGridViewColumn colIntensities, DataGridViewColumn colMassErrors, DataGridViewColumn colSpectrumIds)
{
var csvSeparator = TextUtil.GetCsvSeparator(cultureInfo);
var strTimes = (string)row.Cells[colTimes.Index].FormattedValue;
Assert.IsNotNull(strTimes);
var times = strTimes.Split(csvSeparator)
.Select(value => float.Parse(value, cultureInfo));
VerifyFloatsEqual(chromatogram.Times, times, colTimes.DefaultCellStyle.Format);
var strIntensities = (string)row.Cells[colIntensities.Index].FormattedValue;
Assert.IsNotNull(strIntensities);
var rawIntensities = strIntensities.Split(csvSeparator)
.Select(value => float.Parse(value, cultureInfo));
VerifyFloatsEqual(chromatogram.Intensities, rawIntensities,
colIntensities.DefaultCellStyle.Format);
var strMassErrors = (string)row.Cells[colMassErrors.Index].FormattedValue;
Assert.IsNotNull(strMassErrors);
var rawMassErrors = strMassErrors.Split(csvSeparator)
.Select(value => float.Parse(value, cultureInfo));
VerifyFloatsEqual(chromatogram.TimeIntensities.MassErrors, rawMassErrors,
colMassErrors.DefaultCellStyle.Format);
var strRawSpectrumIds = (string)row.Cells[colSpectrumIds.Index].FormattedValue;
Assert.IsNotNull(strRawSpectrumIds);
var rawSpectrumIds = strRawSpectrumIds.Split(csvSeparator).ToArray();
var msDataFileScanIds = SkylineWindow.Document.Settings.MeasuredResults.LoadMSDataFileScanIds(
chromatogram.FilePath);
var expectedSpectrumIds = chromatogram.TimeIntensities.ScanIds
.Select(msDataFileScanIds.GetMsDataFileSpectrumId).ToArray();
CollectionAssert.AreEqual(expectedSpectrumIds, rawSpectrumIds);
}
private void AddPeakRawTimes(GraphPane graphPane, ICollection <GraphObj> annotations,
ScaledRetentionTime startTime, ScaledRetentionTime endTime, ChromatogramInfo info)
{
var hasTimes = info.RawTimes != null && info.RawTimes.Any(); // has measured points
var scaledHeight = graphPane.YAxis.Scale.Max / 20; // 5% of graph pane height
var rawtimes = new List <double>();
if (hasTimes)
{
rawtimes.AddRange(GetRawTimes(startTime, endTime, info));
if (rawtimes.Count == 0)
{
return;
}
foreach (var time in rawtimes)
{
LineObj stick = new LineObj(time, scaledHeight, time, 0)
{
IsClippedToChartRect = true,
Location = { CoordinateFrame = CoordType.AxisXYScale },
ZOrder = ZOrder.A_InFront,
Line = { Width = 1, Style = DashStyle.Dash, Color = ColorSelected },
Tag = new GraphObjTag(this, GraphObjType.raw_time, new ScaledRetentionTime(time)),
};
annotations.Add(stick);
}
}
var countTxt = hasTimes ? " " + rawtimes.Count : " ?"; // Not L10N
var isBold = !hasTimes; // Question mark if no times exist is visually clearer if bold
TextObj pointCount = new TextObj(countTxt, endTime.DisplayTime, scaledHeight) // Not L10N
{
FontSpec = new FontSpec(FontSpec.Family, FontSpec.Size, ColorSelected, isBold, false, false)
{
Border = new Border {
IsVisible = false
},
Fill = new Fill()
},
Location =
{
AlignH = AlignH.Left,
AlignV = AlignV.Bottom
}
};
annotations.Add(pointCount);
}
public ChromGraphItem(TransitionGroupDocNode transitionGroupNode,
TransitionDocNode transition,
ChromatogramInfo chromatogram,
TransitionChromInfo tranPeakInfo,
IRegressionFunction timeRegressionFunction,
bool[] annotatePeaks,
double[] dotProducts,
double bestProduct,
bool isFullScanMs,
bool isSummary,
int step,
Color color,
float fontSize,
int width,
FullScanInfo fullScanInfo = null)
{
TransitionGroupNode = transitionGroupNode;
TransitionNode = transition;
Chromatogram = chromatogram;
TransitionChromInfo = tranPeakInfo;
TimeRegressionFunction = timeRegressionFunction;
Color = color;
FullScanInfo = fullScanInfo;
_step = step;
_fontSpec = CreateFontSpec(color, fontSize);
_width = width;
_dotProducts = dotProducts;
_bestProduct = bestProduct;
_isFullScanMs = isFullScanMs;
_isSummary = isSummary;
_arrayLabelIndexes = new int[annotatePeaks.Length];
if (chromatogram == null)
{
_measuredTimes = new double[0];
_displayTimes = _measuredTimes;
_intensities = new double[0];
}
else
{
// Cache values early to avoid accessing slow enumerators
// which show up under profiling.
Chromatogram.AsArrays(out _measuredTimes, out _intensities);
if (TimeRegressionFunction == null)
{
_displayTimes = _measuredTimes;
}
else
{
_displayTimes = _measuredTimes.Select(TimeRegressionFunction.GetY).ToArray();
}
// Add peak times to hash set for labeling
int iLastStart = 0;
for (int i = 0; i < chromatogram.NumPeaks; i++)
{
int maxIndex = -1;
if (annotatePeaks[i])
{
ChromPeak peak = chromatogram.GetPeak(i);
maxIndex = GetMaxIndex(peak.StartTime, peak.EndTime, ref iLastStart);
}
_arrayLabelIndexes[i] = maxIndex;
if (maxIndex != -1 && !_annotatedTimes.ContainsKey(maxIndex))
_annotatedTimes.Add(maxIndex, i);
}
// Calculate best peak index
if (tranPeakInfo != null)
{
iLastStart = 0;
_bestPeakTimeIndex = GetMaxIndex(tranPeakInfo.StartRetentionTime, tranPeakInfo.EndRetentionTime, ref iLastStart);
}
}
}
private void DisplayTransitions(IRegressionFunction timeRegressionFunction,
TransitionDocNode nodeTranSelected,
ChromatogramSet chromatograms,
float mzMatchTolerance,
TransitionGroupDocNode nodeGroup,
ChromatogramGroupInfo chromGroupInfo,
PaneKey graphPaneKey,
DisplayTypeChrom displayType,
ref double bestStartTime,
ref double bestEndTime)
{
var fileId = chromatograms.FindFile(chromGroupInfo);
// Get points for all transitions, and pick maximum peaks.
ChromatogramInfo[] arrayChromInfo;
var displayTrans = GetDisplayTransitions(nodeGroup, displayType).ToArray();
int numTrans = displayTrans.Length;
int numSteps = 0;
bool allowEmpty = false;
if (IsSingleTransitionDisplay && nodeTranSelected != null)
{
if (!displayTrans.Contains(nodeTranSelected))
{
arrayChromInfo = new ChromatogramInfo[0];
displayTrans = new TransitionDocNode[0];
numTrans = 0;
}
else
{
arrayChromInfo = chromGroupInfo.GetAllTransitionInfo((float) nodeTranSelected.Mz,
mzMatchTolerance,
chromatograms.OptimizationFunction);
if (chromatograms.OptimizationFunction != null)
{
// Make sure the number of steps matches what will show up in the summary
// graphs, or the colors won't match up.
int numStepsExpected = chromatograms.OptimizationFunction.StepCount*2 + 1;
if (arrayChromInfo.Length != numStepsExpected)
{
arrayChromInfo = ResizeArrayChromInfo(arrayChromInfo, numStepsExpected);
allowEmpty = true;
}
}
numTrans = arrayChromInfo.Length;
displayTrans = new TransitionDocNode[numTrans];
for (int i = 0; i < numTrans; i++)
displayTrans[i] = nodeTranSelected;
}
numSteps = numTrans/2;
}
else
{
arrayChromInfo = new ChromatogramInfo[numTrans];
for (int i = 0; i < numTrans; i++)
{
var nodeTran = displayTrans[i];
// Get chromatogram info for this transition
arrayChromInfo[i] = chromGroupInfo.GetTransitionInfo((float) nodeTran.Mz, mzMatchTolerance);
}
}
int bestPeakTran = -1;
TransitionChromInfo tranPeakInfo = null;
float maxPeakHeight = float.MinValue;
int numPeaks = chromGroupInfo.NumPeaks;
var maxPeakTrans = new int[numPeaks];
var maxPeakHeights = new float[numPeaks];
for (int i = 0; i < numPeaks; i++)
maxPeakHeights[i] = float.MinValue;
var transform = Transform;
// Prepare arrays of values for library dot-product
double[] expectedIntensities = null;
double[][] peakAreas = null;
bool isShowingMs = displayTrans.Any(nodeTran => nodeTran.IsMs1);
bool isShowingMsMs = displayTrans.Any(nodeTran => !nodeTran.IsMs1);
bool isFullScanMs = DocumentUI.Settings.TransitionSettings.FullScan.IsEnabledMs && isShowingMs;
if ((isFullScanMs && !isShowingMsMs && nodeGroup.HasIsotopeDist) ||
(!isFullScanMs && nodeGroup.HasLibInfo))
{
expectedIntensities = new double[numTrans];
peakAreas = new double[numPeaks][];
for (int i = 0; i < numPeaks; i++)
peakAreas[i] = new double[numTrans];
}
// Find the transition with the maximum peak height for the best peak
for (int i = 0; i < numTrans; i++)
{
var nodeTran = displayTrans[i];
int step = (numSteps > 0 ? i - numSteps : 0);
var transitionChromInfo = GetTransitionChromInfo(nodeTran, _chromIndex, fileId, step);
if (transitionChromInfo == null)
continue;
if (maxPeakHeight < transitionChromInfo.Height)
{
maxPeakHeight = transitionChromInfo.Height;
bestPeakTran = i;
tranPeakInfo = transitionChromInfo;
}
AddBestPeakTimes(transitionChromInfo, ref bestStartTime, ref bestEndTime);
}
for (int i = 0; i < numTrans; i++)
{
var nodeTran = displayTrans[i];
// Store library intensities for dot-product
if (expectedIntensities != null)
{
if (isFullScanMs)
expectedIntensities[i] = nodeTran.HasDistInfo ? nodeTran.IsotopeDistInfo.Proportion : 0;
else
expectedIntensities[i] = nodeTran.HasLibInfo ? nodeTran.LibInfo.Intensity : 0;
}
var info = arrayChromInfo[i];
if (info == null)
continue;
// Apply any active transform
info.Transform(transform);
for (int j = 0; j < numPeaks; j++)
{
var peak = info.GetPeak(j);
// Exclude any peaks between the boundaries of the chosen peak.
if (IntersectPeaks(peak, tranPeakInfo))
continue;
// Store peak intensity for dot-product
if (peakAreas != null)
peakAreas[j][i] = peak.Area;
// Keep track of which transition has the max height for each peak
if (maxPeakHeights[j] < peak.Height)
{
maxPeakHeights[j] = peak.Height;
maxPeakTrans[j] = i;
}
}
}
// Calculate library dot-products, if possible
double[] dotProducts = null;
double bestProduct = 0;
int minProductTrans = isFullScanMs
? TransitionGroupDocNode.MIN_DOT_PRODUCT_MS1_TRANSITIONS
: TransitionGroupDocNode.MIN_DOT_PRODUCT_TRANSITIONS;
if (peakAreas != null && numTrans >= minProductTrans)
{
var tranGroupChromInfo = GetTransitionGroupChromInfo(nodeGroup, fileId, _chromIndex);
double? dotProduct = null;
if (tranGroupChromInfo != null)
{
dotProduct = isFullScanMs
? tranGroupChromInfo.IsotopeDotProduct
: tranGroupChromInfo.LibraryDotProduct;
}
if (dotProduct.HasValue)
{
bestProduct = dotProduct.Value;
var statExpectedIntensities = new Statistics(expectedIntensities);
for (int i = 0; i < peakAreas.Length; i++)
{
var statPeakAreas = new Statistics(peakAreas[i]);
double dotProductCurrent = statPeakAreas.NormalizedContrastAngleSqrt(statExpectedIntensities);
// Only show products that are greater than the best peak product,
// and by enough to be a significant improvement. Also the library product
// on the group node is stored as a float, which means the version
// hear calculated as a double can be larger, but really represent
// the same number.
if (dotProductCurrent > bestProduct &&
dotProductCurrent > 0.5 &&
dotProductCurrent - bestProduct > 0.05)
{
if (dotProducts == null)
dotProducts = new double[numPeaks];
dotProducts[i] = dotProductCurrent;
}
}
}
}
// Create graph items
int iColor = 0;
int lineWidth = LineWidth;
float fontSize = FontSize;
// We want the product ion colors to stay the same whether they are displayed:
// 1. In a single pane with the precursor ions (Transitions -> All)
// 2. In a separate pane of the split graph (Transitions -> All AND Transitions -> Split Graph)
// 3. In a single pane by themselves (Transition -> Products)
// We will use an offset in the colors array for cases 2 and 3 so that we do not reuse the precursor ion colors.
var nodeDisplayType = GetDisplayType(DocumentUI, nodeGroup);
int colorOffset = 0;
if(displayType == DisplayTypeChrom.products &&
(nodeDisplayType != DisplayTypeChrom.single ||
(nodeDisplayType == DisplayTypeChrom.single && chromatograms.OptimizationFunction == null)))
{
colorOffset = GetDisplayTransitions(nodeGroup, DisplayTypeChrom.precursors).Count();
}
for (int i = 0; i < numTrans; i++)
{
var info = arrayChromInfo[i];
if (info == null && !allowEmpty)
continue;
var nodeTran = displayTrans[i];
int step = numSteps != 0 ? i - numSteps : 0;
Color color;
bool shade = false;
int width = lineWidth;
if ((numSteps == 0 && ReferenceEquals(nodeTran, nodeTranSelected) ||
(numSteps > 0 && step == 0)))
{
color = ChromGraphItem.ColorSelected;
shade = true;
width++;
}
else
{
color = COLORS_LIBRARY[(iColor + colorOffset) % COLORS_LIBRARY.Length];
}
TransitionChromInfo tranPeakInfoGraph = null;
if (bestPeakTran == i)
tranPeakInfoGraph = tranPeakInfo;
var scanName = nodeTran.FragmentIonName;
if (nodeTran.Transition.Charge != 1) // Positive singly charged is uninteresting
scanName += Transition.GetChargeIndicator(nodeTran.Transition.Charge);
if (nodeTran.Transition.MassIndex != 0)
scanName += Environment.NewLine + Transition.GetMassIndexText(nodeTran.Transition.MassIndex);
var fullScanInfo = new FullScanInfo
{
ChromInfo = info,
ScanName = scanName
};
if (fullScanInfo.ChromInfo != null && fullScanInfo.ChromInfo.ExtractionWidth > 0)
_enableTrackingDot = true;
var graphItem = new ChromGraphItem(nodeGroup,
nodeTran,
info,
tranPeakInfoGraph,
timeRegressionFunction,
GetAnnotationFlags(i, maxPeakTrans, maxPeakHeights),
dotProducts,
bestProduct,
isFullScanMs,
false,
step,
color,
fontSize,
width,
fullScanInfo);
_graphHelper.AddChromatogram(graphPaneKey, graphItem);
if (shade)
{
ShadeGraph(tranPeakInfo,info,timeRegressionFunction,dotProducts,bestProduct,isFullScanMs,step,fontSize,width,fullScanInfo,graphPaneKey);
}
iColor++;
}
var graphPane = _graphHelper.GetGraphPane(graphPaneKey);
if (graphPane == null)
_enableTrackingDot = false;
if (_enableTrackingDot)
{
graphPane.CurveList.Insert(FULLSCAN_TRACKING_INDEX, CreateScanPoint(Color.Black));
graphPane.CurveList.Insert(FULLSCAN_SELECTED_INDEX, CreateScanPoint(Color.Red));
}
}
/// <summary>
/// Display summed transitions for multiple selected peptides.
/// </summary>
private void DisplayPeptides(IRegressionFunction timeRegressionFunction,
ChromatogramSet chromatograms,
float mzMatchTolerance,
int countLabelTypes,
IList<PeptideDocNode> peptideDocNodes,
ref double bestStartTime,
ref double bestEndTime,
out double leftPeakWidth,
out double rightPeakWidth)
{
leftPeakWidth = 0;
rightPeakWidth = 0;
// Construct and add graph items for all relevant transition groups.
float fontSize = FontSize;
int lineWidth = LineWidth;
var chromGroupInfos = ChromGroupInfos;
var lookupChromGroupInfoIndex = new Dictionary<int, int>(_nodeGroups.Length);
for (int i = 0; i < _nodeGroups.Length; i++)
lookupChromGroupInfoIndex[_nodeGroups[i].Id.GlobalIndex] = i;
// Generate a unique short identifier for each peptide.
var peptideNames = new Tuple<string,bool>[peptideDocNodes.Count];
for (int i = 0; i < peptideDocNodes.Count; i++)
peptideNames[i] = new Tuple<string,bool>(peptideDocNodes[i].RawTextId, peptideDocNodes[i].IsProteomic);
var uniqueNames = new UniquePrefixGenerator(peptideNames, 3);
var displayPeptides = new List<DisplayPeptide>();
for (int peptideIndex = 0; peptideIndex < peptideDocNodes.Count; peptideIndex++)
{
var peptideDocNode = peptideDocNodes[peptideIndex];
TransitionChromInfo bestPeakInfo = null;
ChromatogramInfo sumInfo = null;
float maxPeakHeight = float.MinValue;
foreach (var precursor in peptideDocNode.TransitionGroups)
{
int indexInfo;
if (!lookupChromGroupInfoIndex.TryGetValue(precursor.Id.GlobalIndex, out indexInfo))
continue;
var chromGroupInfo = chromGroupInfos[indexInfo];
if (chromGroupInfo == null)
continue;
ChromFileInfoId fileId = chromatograms.FindFile(chromGroupInfo);
foreach (var nodeTran in precursor.Transitions)
{
var info = chromGroupInfo.GetTransitionInfo((float)nodeTran.Mz, mzMatchTolerance);
if (info == null)
continue;
if (sumInfo == null)
sumInfo = info;
else
{
float[] sumTimes;
float[] sumIntensities;
if (!AddTransitions.Add(
info.Times, info.Intensities, sumInfo.Times, sumInfo.Intensities,
out sumTimes, out sumIntensities))
continue;
sumInfo = new ChromatogramInfo(sumTimes, sumIntensities);
}
// Keep track of which chromatogram owns the tallest member of
// the peak on the document tree.
var transitionChromInfo = GetTransitionChromInfo(nodeTran, _chromIndex, fileId, 0);
if (transitionChromInfo == null)
continue;
if (transitionChromInfo.Height > maxPeakHeight)
{
maxPeakHeight = transitionChromInfo.Height;
bestPeakInfo = transitionChromInfo;
}
}
}
if (sumInfo != null && bestPeakInfo != null)
{
displayPeptides.Add(new DisplayPeptide
{
PeptideIndex = peptideIndex,
SumInfo = sumInfo,
BestPeakInfo = bestPeakInfo
});
}
}
// Order the peptides by height of best peak.
displayPeptides = displayPeptides.OrderByDescending(e => e.BestPeakInfo.Height).ToList();
// Display only the top peptides.
int lastPeptideIndex = Math.Min(MaxPeptidesDisplayed, displayPeptides.Count);
var graphItems = new List<ChromGraphItem>();
for (int i = lastPeptideIndex-1; i >= 0; i--) // smallest peaks first for good z-ordering in graph
{
var bestPeakInfo = displayPeptides[i].BestPeakInfo;
var sumInfo = displayPeptides[i].SumInfo;
var peptideDocNode = peptideDocNodes[displayPeptides[i].PeptideIndex];
// Intersect best peak with summed transition.
if (bestPeakInfo != null && sumInfo.Times.Length > 0)
{
float startRetentionTime = Math.Max(bestPeakInfo.StartRetentionTime, sumInfo.Times[0]);
float endRetentionTime = Math.Min(bestPeakInfo.EndRetentionTime, sumInfo.Times[sumInfo.Times.Length - 1]);
if (endRetentionTime > startRetentionTime)
{
if (bestStartTime > startRetentionTime)
{
bestStartTime = startRetentionTime;
leftPeakWidth = endRetentionTime - startRetentionTime;
}
if (bestEndTime < endRetentionTime)
{
bestEndTime = endRetentionTime;
rightPeakWidth = endRetentionTime - startRetentionTime;
}
bestPeakInfo = new TransitionChromInfo(startRetentionTime, endRetentionTime);
}
}
// Get peptide graph color from SequenceTree.
var peptideGraphInfo = _stateProvider.GetPeptideGraphInfo(peptideDocNode);
Color color = peptideGraphInfo.Color;
sumInfo.Transform(Transform);
bool[] annotateAll = new bool[sumInfo.NumPeaks];
ChromGraphItem graphItem = new ChromGraphItem(null,
null,
sumInfo,
bestPeakInfo,
timeRegressionFunction,
annotateAll,
null,
0,
false,
false,
0,
color,
fontSize,
lineWidth)
{
CurveAnnotation = uniqueNames.GetUniquePrefix(peptideDocNode.RawTextId, peptideDocNode.IsProteomic),
IdPath = _groupPaths[displayPeptides[i].PeptideIndex],
GraphInfo = peptideGraphInfo
};
if (peptideGraphInfo.IsSelected)
graphItems.Insert(0, graphItem);
else
graphItems.Add(graphItem);
}
foreach (var graphItem in graphItems)
{
var curveItem = _graphHelper.AddChromatogram(new PaneKey(), graphItem);
// Make the fill color under the curve more opaque if the curve is selected.
var fillAlpha = graphItem.GraphInfo.IsSelected ? 60 : 15;
((LineItem)curveItem).Line.Fill = new Fill(Color.FromArgb(fillAlpha, graphItem.GraphInfo.Color));
}
}
private static ChromatogramInfo[] ResizeArrayChromInfo(ChromatogramInfo[] arrayChromInfo, int numStepsExpected)
{
int numStepsFound = arrayChromInfo.Length;
var arrayChromInfoNew = new ChromatogramInfo[numStepsExpected];
if (numStepsFound < numStepsExpected)
{
Array.Copy(arrayChromInfo, 0,
arrayChromInfoNew, (numStepsExpected - numStepsFound) / 2, numStepsFound);
}
else
{
Array.Copy(arrayChromInfo, (numStepsFound - numStepsExpected) / 2,
arrayChromInfoNew, 0, numStepsExpected);
}
arrayChromInfo = arrayChromInfoNew;
return arrayChromInfo;
}
private IEnumerable <double> GetRawTimes(ScaledRetentionTime startTime, ScaledRetentionTime endTime, ChromatogramInfo info)
{
double end = endTime.DisplayTime;
double start = startTime.DisplayTime;
var times = info.RawTimes;
if (times != null)
{
for (int j = 0; j < times.Count; j++)
{
if (start > times[j])
{
continue;
}
if (end < times[j])
{
break;
}
yield return(times[j]);
}
}
}
public ChromGraphItem(TransitionGroupDocNode transitionGroupNode,
TransitionDocNode transition,
ChromatogramInfo chromatogram,
TransitionChromInfo tranPeakInfo,
IRegressionFunction timeRegressionFunction,
bool[] annotatePeaks,
double[] dotProducts,
double bestProduct,
bool isFullScanMs,
bool isSummary,
RawTimesInfoItem?displayRawTimes,
int step,
Color color,
float fontSize,
int width,
FullScanInfo fullScanInfo = null)
{
TransitionGroupNode = transitionGroupNode;
TransitionNode = transition;
Chromatogram = chromatogram;
TransitionChromInfo = tranPeakInfo;
TimeRegressionFunction = timeRegressionFunction;
Color = color;
FullScanInfo = fullScanInfo;
_step = step;
_fontSpec = CreateFontSpec(color, fontSize);
_width = width;
_dotProducts = dotProducts;
_bestProduct = bestProduct;
_isFullScanMs = isFullScanMs;
_isSummary = isSummary;
_displayRawTimes = displayRawTimes;
_arrayLabelIndexes = new int[annotatePeaks.Length];
if (chromatogram == null)
{
_measuredTimes = new double[0];
_displayTimes = _measuredTimes;
_intensities = new double[0];
}
else
{
// Cache values early to avoid accessing slow enumerators
// which show up under profiling.
Chromatogram.AsArrays(out _measuredTimes, out _intensities);
if (TimeRegressionFunction == null)
{
_displayTimes = _measuredTimes;
}
else
{
_displayTimes = _measuredTimes.Select(TimeRegressionFunction.GetY).ToArray();
}
// Add peak times to hash set for labeling
int iLastStart = 0;
for (int i = 0; i < chromatogram.NumPeaks; i++)
{
int maxIndex = -1;
if (annotatePeaks[i])
{
ChromPeak peak = chromatogram.GetPeak(i);
maxIndex = GetMaxIndex(peak.StartTime, peak.EndTime, ref iLastStart);
}
_arrayLabelIndexes[i] = maxIndex;
if (maxIndex != -1 && !_annotatedTimes.ContainsKey(maxIndex))
{
_annotatedTimes.Add(maxIndex, i);
}
}
// Calculate best peak index
if (tranPeakInfo != null)
{
iLastStart = 0;
_bestPeakTimeIndex = GetMaxIndex(tranPeakInfo.StartRetentionTime, tranPeakInfo.EndRetentionTime, ref iLastStart);
}
}
}
private void ShadeGraph(TransitionChromInfo tranPeakInfo, ChromatogramInfo info,
IRegressionFunction timeRegressionFunction, double[] dotProducts, double bestProduct, bool isFullScanMs,
int step, float fontSize, int width, FullScanInfo fullScanInfo, PaneKey graphPaneKey)
{
if (tranPeakInfo == null)
return; // Nothing to shade
float end = tranPeakInfo.EndRetentionTime;
float start = tranPeakInfo.StartRetentionTime;
double[] allTimes;
double[] allIntensities;
info.AsArrays(out allTimes, out allIntensities);
var peakTimes = new List<float>();
var peakIntensities = new List<float>();
for (int j = 0; j < allTimes.Length; j++)
{
if (start > allTimes[j])
continue;
if (end < allTimes[j])
break;
peakTimes.Add((float) allTimes[j]);
peakIntensities.Add((float) allIntensities[j]);
}
if (peakIntensities.Count == 0)
return;
// Add peak area shading
float[] peakTimesArray = peakTimes.ToArray();
info = new ChromatogramInfo(peakTimesArray, peakIntensities.ToArray());
var peakShadeItem = new ChromGraphItem(null,
null,
info,
null,
timeRegressionFunction,
new bool[info.NumPeaks],
dotProducts,
bestProduct,
isFullScanMs,
false,
step,
ChromGraphItem.ColorSelected,
fontSize,
width,
fullScanInfo);
var peakShadeCurveItem = _graphHelper.AddChromatogram(graphPaneKey, peakShadeItem);
peakShadeCurveItem.Label.IsVisible = false;
var lineItem = peakShadeCurveItem as LineItem;
if (lineItem != null)
{
const int fillAlpha = 50;
lineItem.Line.Fill = new Fill(Color.FromArgb(fillAlpha, lineItem.Color));
}
// Add peak background shading
float min = Math.Min(peakIntensities.First(), peakIntensities.Last());
info = new ChromatogramInfo(peakTimesArray,
peakIntensities.Select(intensity => Math.Min(intensity, min)).ToArray());
var backgroundShadeItem = new ChromGraphItem(null,
null,
info,
null,
timeRegressionFunction,
new bool[info.NumPeaks],
dotProducts,
bestProduct,
isFullScanMs,
false,
step,
Color.DarkGray,
fontSize,
2,
fullScanInfo);
var backgroundShadeCurveItem = _graphHelper.AddChromatogram(graphPaneKey, backgroundShadeItem);
backgroundShadeCurveItem.Label.IsVisible = false;
var lineItem2 = backgroundShadeCurveItem as LineItem;
if (lineItem2 != null)
{
const int fillAlpha = 70;
lineItem2.Line.Fill = new Fill(Color.FromArgb(fillAlpha, Color.Black));
}
}
public Chromatogram[] GetChromatograms(DocumentLocation documentLocation)
{
if (documentLocation == null)
{
return(new Chromatogram[0]);
}
var result = new List <Chromatogram>();
SrmDocument document = Program.MainWindow.Document;
Bookmark bookmark = Bookmark.ToBookmark(documentLocation, document);
IdentityPath identityPath = bookmark.IdentityPath;
var nodeList = GetDocNodes(identityPath, document);
TransitionDocNode transitionDocNode = null;
if (nodeList.Count > 3)
{
transitionDocNode = (TransitionDocNode)nodeList[3];
}
var measuredResults = document.Settings.MeasuredResults;
var nodePep = (PeptideDocNode)(nodeList.Count > 1 ? nodeList[1] : null);
if (null == nodePep)
{
return(result.ToArray());
}
int iColor = 0;
foreach (var chromatogramSet in measuredResults.Chromatograms)
{
foreach (var msDataFileInfo in chromatogramSet.MSDataFileInfos)
{
if (bookmark.ChromFileInfoId != null && !ReferenceEquals(msDataFileInfo.FileId, bookmark.ChromFileInfoId))
{
continue;
}
foreach (var nodeGroup in nodePep.TransitionGroups)
{
if (nodeList.Count > 2 && !Equals(nodeGroup, nodeList[2]))
{
continue;
}
ChromatogramGroupInfo[] arrayChromInfo;
measuredResults.TryLoadChromatogram(
chromatogramSet,
nodePep,
nodeGroup,
(float)document.Settings.TransitionSettings.Instrument.MzMatchTolerance,
true,
out arrayChromInfo);
foreach (var transition in nodeGroup.Transitions)
{
if (transitionDocNode != null && !Equals(transitionDocNode, transition))
{
continue;
}
foreach (var chromatogramGroup in arrayChromInfo)
{
for (int iTransition = 0; iTransition < chromatogramGroup.NumTransitions; iTransition++)
{
ChromatogramInfo transitionInfo = chromatogramGroup.GetTransitionInfo(iTransition);
if (Math.Abs(transitionInfo.ProductMz - transition.Mz) >
document.Settings.TransitionSettings.Instrument.MzMatchTolerance)
{
continue;
}
Color color = GraphChromatogram.COLORS_LIBRARY[iColor % GraphChromatogram.COLORS_LIBRARY.Count];
iColor++;
result.Add(new Chromatogram
{
Intensities = transitionInfo.Intensities.ToArray(),
ProductMz = transitionInfo.ProductMz.RawValue, // For negative ion mode data this will be a negative value
PrecursorMz = chromatogramGroup.PrecursorMz.RawValue, // For negative ion mode data this will be a negative value
Times = transitionInfo.Times.ToArray(),
Color = color
});
}
}
}
}
}
}
if (result.Count == 1)
{
result[0].Color = ChromGraphItem.ColorSelected;
}
return(result.ToArray());
}
public void Add(ChromatogramInfo chromInfo, TransitionChromInfo transitionChromInfo)
{
ChromInfos.Add(chromInfo);
if (transitionChromInfo != null)
{
float height = transitionChromInfo.Height;
TotalHeight += height;
if (height > MaxHeight || InfoPrimary == null)
{
MaxHeight = height;
InfoPrimary = chromInfo;
TransitionInfoPrimary = transitionChromInfo;
}
}
if (chromInfo != null)
{
// Sum peak heights. This may not be strictly valid, but should
// work as a good approximation for deciding which peaks to label.
int i = 0;
foreach (var peak in chromInfo.Peaks)
{
// Exclude any peaks between the boundaries of the chosen peak.
if (transitionChromInfo != null &&
transitionChromInfo.StartRetentionTime < peak.RetentionTime &&
peak.RetentionTime < transitionChromInfo.EndRetentionTime)
continue;
if (peak.IsForcedIntegration)
continue;
PeakHeights[i++] += peak.Height;
}
}
}