public CurveItem AddChromatogram(PaneKey paneKey, ChromGraphItem chromGraphItem)
{
var chromDisplayState = (ChromDisplayState)_displayState;
chromDisplayState.ChromGraphItems.Add(new KeyValuePair <PaneKey, ChromGraphItem>(paneKey, chromGraphItem));
return(GraphControl.AddGraphItem(chromDisplayState.GetOrCreateGraphPane(GraphControl, paneKey), chromGraphItem, false));
}
public GraphObjTag(ChromGraphItem chromGraphItem, GraphObjType graphObjType, ScaledRetentionTime start, ScaledRetentionTime end)
{
ChromGraphItem = chromGraphItem;
GraphObjType = graphObjType;
StartTime = start;
EndTime = end;
}
protected virtual void InitData()
{
List <DocNode> docNodes = new List <DocNode>();
List <List <PointPairList> > pointPairLists = new List <List <PointPairList> >();
List <String> docNodeLabels = new List <string>();
// ReSharper disable CanBeReplacedWithTryCastAndCheckForNull
if (_docNode is TransitionDocNode)
{
var nodeTran = (TransitionDocNode)_docNode;
ReplicateGroups = GetReplicateGroups(GetReplicateIndices(nodeTran)).ToArray();
docNodes.Add(nodeTran);
pointPairLists.Add(GetPointPairLists(null, nodeTran, _displayType));
docNodeLabels.Add(ChromGraphItem.GetTitle(nodeTran));
}
else if (_docNode is TransitionGroupDocNode)
{
var nodeGroup = (TransitionGroupDocNode)_docNode;
ReplicateGroups = GetReplicateGroups(GetReplicateIndices(nodeGroup)).ToArray();
if (_displayType == DisplayTypeChrom.single || _displayType == DisplayTypeChrom.total)
{
docNodes.Add(nodeGroup);
pointPairLists.Add(GetPointPairLists(nodeGroup, _displayType));
docNodeLabels.Add(ChromGraphItem.GetTitle(nodeGroup));
}
else
{
foreach (TransitionDocNode nodeTran in GraphChromatogram.GetDisplayTransitions(nodeGroup, _displayType))
{
docNodes.Add(nodeTran);
pointPairLists.Add(GetPointPairLists(nodeGroup, nodeTran, _displayType));
docNodeLabels.Add(ChromGraphItem.GetTitle(nodeTran));
}
}
}
else if (_docNode is PeptideDocNode)
{
var nodePep = (PeptideDocNode)_docNode;
ReplicateGroups = GetReplicateGroups(GetReplicateIndices(nodePep)).ToArray();
foreach (TransitionGroupDocNode nodeGroup in nodePep.Children)
{
if (!_paneKey.IncludesTransitionGroup(nodeGroup))
{
continue;
}
docNodes.Add(nodeGroup);
pointPairLists.Add(GetPointPairLists(nodeGroup, DisplayTypeChrom.total));
docNodeLabels.Add(ChromGraphItem.GetTitle(nodeGroup));
}
}
// ReSharper restore CanBeReplacedWithTryCastAndCheckForNull
PointPairLists = pointPairLists;
DocNodes = docNodes;
DocNodeLabels = docNodeLabels;
}
protected virtual List <LineInfo> GetPeptidePointPairLists(PeptideGroupDocNode peptideGroup, PeptideDocNode nodePep, bool multiplePeptides)
{
var pointPairLists = new List <LineInfo>();
foreach (TransitionGroupDocNode nodeGroup in nodePep.Children)
{
if (!_paneKey.IncludesTransitionGroup(nodeGroup))
{
continue;
}
pointPairLists.Add(new LineInfo(nodeGroup, ChromGraphItem.GetTitle(nodeGroup), GetPointPairLists(nodePep, nodeGroup, DisplayTypeChrom.all)));
}
return(pointPairLists);
}
public GraphObjTag(ChromGraphItem chromGraphItem, GraphObjType graphObjType, ScaledRetentionTime retentionTime)
{
ChromGraphItem = chromGraphItem;
GraphObjType = graphObjType;
RetentionTime = retentionTime;
}
private ScaledRetentionTime FindBestPeakTime(GraphPane graphPane, CurveItem curve, PointF pt, out ChromGraphItem graphItem)
{
graphItem = FindBestPeakItem(curve);
if (graphItem != null)
{
double displayTime, yTemp;
graphPane.ReverseTransform(pt, out displayTime, out yTemp);
return graphItem.GetNearestDisplayTime(displayTime);
}
return ScaledRetentionTime.ZERO;
}
private PeakBoundsDragInfo StartDrag(GraphPane graphPane, ChromGraphItem graphItem, PointF pt,
ScaledRetentionTime time, bool bothBoundaries)
{
var tranPeakInfo = graphItem.TransitionChromInfo;
var startTime = time;
var endTime = time;
if (tranPeakInfo == null)
bothBoundaries = true;
else
{
startTime = graphItem.ScaleRetentionTime(tranPeakInfo.StartRetentionTime);
endTime = graphItem.ScaleRetentionTime(tranPeakInfo.EndRetentionTime);
}
bool draggingEnd = Math.Abs(time.DisplayTime - startTime.DisplayTime) > Math.Abs(time.DisplayTime - endTime.DisplayTime);
ScaledRetentionTime anchorTime, caretTime;
if (bothBoundaries)
anchorTime = caretTime = time;
else if (draggingEnd)
{
anchorTime = startTime;
caretTime = endTime;
}
else
{
anchorTime = endTime;
caretTime = startTime;
}
var retentionMsMs = RetentionMsMs;
bool alignedTimes = false;
if (retentionMsMs == null)
{
retentionMsMs = AlignedRetentionMsMs;
alignedTimes = true;
}
var dragType = (draggingEnd ? PeakBoundsChangeType.end : PeakBoundsChangeType.start);
var changeType = bothBoundaries ? PeakBoundsChangeType.both : dragType;
var peakBoundDragInfo = new PeakBoundsDragInfo(graphPane, graphItem, retentionMsMs, alignedTimes,
pt, dragType, changeType)
{
AnchorTime = anchorTime,
CaretTime = caretTime
};
return (graphItem.DragInfo = peakBoundDragInfo);
}
public PeakBoundsDragInfo(GraphPane graphPane, ChromGraphItem graphItem, double[] retentionTimesMsMs, bool alignedTimes,
PointF startPoint, PeakBoundsChangeType dragType, PeakBoundsChangeType changeType)
{
GraphPane = graphPane;
GraphItem = GraphItemBest = graphItem;
GraphItemBest.HideBest = true;
RetentionTimesMsMs = retentionTimesMsMs;
IsAlignedTimes = alignedTimes;
StartPoint = startPoint;
DragType = dragType;
ChangeType = changeType;
}
protected virtual void InitData()
{
List <DocNode> docNodes = new List <DocNode>();
List <IdentityPath> docNodePaths = new List <IdentityPath>();
List <List <PointPairList> > pointPairLists = new List <List <PointPairList> >();
List <String> docNodeLabels = new List <string>();
ReplicateGroups = new ReplicateGroup[0];
foreach (var docNodePath in _selectedDocNodePaths)
{
var nodeArray = _document.ToNodeArray(docNodePath);
var docNode = nodeArray.Last();
var replicateIndices = Enumerable.Range(0, _document.Settings.MeasuredResults.Chromatograms.Count);
// ReSharper disable CanBeReplacedWithTryCastAndCheckForNull
if (docNode is TransitionDocNode)
{
var nodeTran = (TransitionDocNode)docNode;
ReplicateGroups = GetReplicateGroups(replicateIndices).ToArray();
docNodes.Add(nodeTran);
docNodePaths.Add(docNodePath);
pointPairLists.Add(GetPointPairLists((PeptideDocNode)nodeArray[1], (TransitionGroupDocNode)nodeArray[2], nodeTran, _displayType));
docNodeLabels.Add(ChromGraphItem.GetTitle(nodeTran));
}
else if (docNode is TransitionGroupDocNode)
{
var nodeGroup = (TransitionGroupDocNode)docNode;
var peptideDocNode = (PeptideDocNode)nodeArray[1];
ReplicateGroups = GetReplicateGroups(replicateIndices).ToArray();
if (_displayType == DisplayTypeChrom.single || _displayType == DisplayTypeChrom.total)
{
docNodes.Add(nodeGroup);
docNodePaths.Add(docNodePath);
pointPairLists.Add(GetPointPairLists(peptideDocNode, nodeGroup, _displayType));
docNodeLabels.Add(ChromGraphItem.GetTitle(nodeGroup));
}
else
{
foreach (TransitionDocNode nodeTran in GraphChromatogram.GetDisplayTransitions(nodeGroup,
_displayType))
{
docNodes.Add(nodeTran);
docNodePaths.Add(new IdentityPath(docNodePath, nodeTran.Id));
pointPairLists.Add(GetPointPairLists(peptideDocNode, nodeGroup, nodeTran, _displayType));
docNodeLabels.Add(ChromGraphItem.GetTitle(nodeTran));
}
}
}
else if (docNode is PeptideDocNode)
{
var nodePep = (PeptideDocNode)docNode;
ReplicateGroups = GetReplicateGroups(replicateIndices).ToArray();
var isMultiSelect = _selectedDocNodePaths.Count > 1 ||
(_selectedDocNodePaths.Count == 1 && Program.MainWindow != null &&
Program.MainWindow.SelectedNode is PeptideGroupTreeNode);
foreach (var tuple in GetPeptidePointPairLists((PeptideGroupDocNode)nodeArray[0], nodePep, isMultiSelect))
{
docNodes.Add(tuple.Node);
docNodePaths.Add(docNodePath);
pointPairLists.Add(tuple.PointPairList);
docNodeLabels.Add(tuple.DisplaySeq);
}
}
}
// ReSharper restore CanBeReplacedWithTryCastAndCheckForNull
PointPairLists = pointPairLists;
DocNodes = docNodes;
_docNodePaths = ImmutableList.ValueOf(docNodePaths);
DocNodeLabels = docNodeLabels;
var oldGroupNames = ReplicateGroups.Select(g => g.GroupName).ToArray();
var uniqueGroupNames = oldGroupNames.Distinct().ToArray();
// Instert "All" groups and point pair lists in their correct positions
InsertAllGroupsAndPointPairLists(uniqueGroupNames, docNodes.Count);
// Collect all references to points that have a valid Y value
var references = CollectValidPointRefs(uniqueGroupNames, oldGroupNames, docNodes.Count);
// Merge groups if their replicate index is the same and each peptide only occurs in one of the files
MergeGroups(uniqueGroupNames, references);
// Remove groups that don't have any peptides in them
RemoveEmptyGroups(docNodes.Count);
}
private static void SetRetentionTimePredictedIndicator(ChromGraphItem chromGraphPrimary,
SrmSettings settings,
ChromatogramSet chromatograms,
PeptideDocNode[] nodePeps,
string lookupSequence,
ExplicitMods lookupMods)
{
// Set predicted retention time on the first graph item to make
// line, label and shading show.
var regression = settings.PeptideSettings.Prediction.RetentionTime;
if (regression != null && Settings.Default.ShowRetentionTimePred)
{
string modSeq = settings.GetModifiedSequence(lookupSequence, IsotopeLabelType.light, lookupMods);
var fileId = chromatograms.FindFile(chromGraphPrimary.Chromatogram);
double? predictedRT = regression.GetRetentionTime(modSeq, fileId);
double window = regression.TimeWindow;
chromGraphPrimary.RetentionPrediction = predictedRT;
chromGraphPrimary.RetentionWindow = window;
}
chromGraphPrimary.RetentionExplicit = (nodePeps.Length == 1) ? nodePeps[0].ExplicitRetentionTime : null;
}
private void DisplayAllIonsSummary(IRegressionFunction timeRegressionFunction,
TransitionDocNode nodeTranSelected,
ChromatogramSet chromatograms,
ChromExtractor extractor,
ref double bestStartTime,
ref double bestEndTime)
{
if (ChromGroupInfos.Length == 0)
{
return;
}
var chromGroupInfo = ChromGroupInfos[0];
var info = chromGroupInfo.GetTransitionInfo(0, 0);
var fileId = chromatograms.FindFile(chromGroupInfo);
var nodeGroup = _nodeGroups != null ? _nodeGroups[0] : null;
if (nodeGroup == null)
nodeTranSelected = null;
TransitionChromInfo tranPeakInfo = null;
if (nodeGroup != null)
{
float maxPeakHeight = float.MinValue;
foreach (TransitionDocNode nodeTran in nodeGroup.Children)
{
// 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 (nodeTranSelected != null)
{
if (ReferenceEquals(nodeTran, nodeTranSelected))
tranPeakInfo = transitionChromInfo;
}
else if (transitionChromInfo.Height > maxPeakHeight)
{
maxPeakHeight = transitionChromInfo.Height;
tranPeakInfo = transitionChromInfo;
}
// Adjust best peak window used to zoom the graph to the best peak
AddBestPeakTimes(transitionChromInfo, ref bestStartTime, ref bestEndTime);
}
}
// Apply active transform
info.Transform(Transform);
int numPeaks = info.NumPeaks;
var annotationFlags = new bool[numPeaks];
for (int i = 0; i < numPeaks; i++)
{
// Exclude any peaks between the boundaries of the chosen peak.
annotationFlags[i] = !IntersectPeaks(info.GetPeak(i), tranPeakInfo);
}
var graphItem = new ChromGraphItem(nodeGroup,
nodeTranSelected,
info,
tranPeakInfo,
timeRegressionFunction,
annotationFlags,
null,
0,
true,
true,
0,
COLORS_GROUPS[(int)extractor],
FontSize,
LineWidth);
_graphHelper.AddChromatogram(new PaneKey(nodeGroup), graphItem);
}
public NotFoundChromGraphItem(TransitionGroupDocNode nodeGroup)
: base(string.Format(Resources.NotFoundChromGraphItem_NotFoundChromGraphItem__0__not_found, ChromGraphItem.GetTitle(nodeGroup)))
{
}
private void DisplayOptimizationTotals(IRegressionFunction timeRegressionFunction,
ChromatogramSet chromatograms,
float mzMatchTolerance,
ref double bestStartTime,
ref double bestEndTime)
{
// Construct and add graph items for all relevant transition groups.
float fontSize = FontSize;
int lineWidth = LineWidth;
int iColor = 0;
// Get the one and only group
var nodeGroup = _nodeGroups[0];
var chromGroupInfo = ChromGroupInfos[0];
ChromFileInfoId fileId = chromatograms.FindFile(chromGroupInfo);
int numPeaks = chromGroupInfo.NumPeaks;
// Collect the chromatogram info for the transition children
// of this transition group.
var listChromInfoSets = new List<ChromatogramInfo[]>();
var listTranisitionChromInfoSets = new List<TransitionChromInfo[]>();
int totalOptCount = chromatograms.OptimizationFunction.StepCount*2 + 1;
foreach (TransitionDocNode nodeTran in nodeGroup.Children)
{
var infos = chromGroupInfo.GetAllTransitionInfo((float) nodeTran.Mz, mzMatchTolerance,
chromatograms.OptimizationFunction);
if (infos.Length == 0)
continue;
// Make sure the total number of chrom info entries match the expected
// no matter what, so that chromatogram colors will match up with peak
// area charts.
if (infos.Length != totalOptCount)
infos = ResizeArrayChromInfo(infos, totalOptCount);
listChromInfoSets.Add(infos);
var transitionChromInfos = new TransitionChromInfo[totalOptCount];
int steps = infos.Length/2;
int offset = totalOptCount/2 - steps;
for (int i = 0; i < infos.Length; i++)
{
transitionChromInfos[i + offset] = GetTransitionChromInfo(nodeTran, _chromIndex, fileId, i - steps);
}
listTranisitionChromInfoSets.Add(transitionChromInfos);
}
if (listChromInfoSets.Count == 0 || totalOptCount == 0)
throw new InvalidDataException(Resources.GraphChromatogram_DisplayOptimizationTotals_No_optimization_data_available);
// Enumerate optimization steps, grouping the data into graph data by step
var listGraphData = new List<OptimizationGraphData>();
for (int i = 0; i < listChromInfoSets.Count; i++)
{
var chromInfos = listChromInfoSets[i];
var transitionChromInfos = listTranisitionChromInfoSets[i];
for (int j = 0; j < chromInfos.Length; j++)
{
if (listGraphData.Count <= j)
listGraphData.Add(new OptimizationGraphData(numPeaks));
listGraphData[j].Add(chromInfos[j], transitionChromInfos[j]);
}
}
// Total and transform the data, and compute which optimization
// set has the most intense peak for each peak group.
int bestPeakData = -1;
TransitionChromInfo tranPeakInfo = null;
float maxPeakHeight = float.MinValue;
var maxPeakData = new int[numPeaks];
var maxPeakHeights = new float[numPeaks];
for (int i = 0; i < numPeaks; i++)
maxPeakHeights[i] = float.MinValue;
var transform = Transform;
for (int i = 0; i < listGraphData.Count; i++)
{
var graphData = listGraphData[i];
var infoPrimary = graphData.InfoPrimary;
if (infoPrimary == null)
continue;
// Sum intensities of all transitions in this
// optimization bucket
infoPrimary.SumIntensities(graphData.ChromInfos);
// Apply any transform the user has chosen
infoPrimary.Transform(transform);
for (int j = 0; j < numPeaks; j++)
{
float height = graphData.PeakHeights[j];
if (height > maxPeakHeights[j])
{
maxPeakHeights[j] = height;
maxPeakData[j] = i;
}
}
if (maxPeakHeight < graphData.TotalHeight)
{
maxPeakHeight = graphData.TotalHeight;
bestPeakData = i;
tranPeakInfo = graphData.TransitionInfoPrimary;
}
AddBestPeakTimes(graphData.TransitionInfoPrimary, ref bestStartTime, ref bestEndTime);
}
// Hide all peaks between the best peak extents
if (tranPeakInfo != null)
{
for (int j = 0; j < numPeaks; j++)
{
if (maxPeakHeights[j] == 0)
continue;
var graphData = listGraphData[maxPeakData[j]];
if (graphData.InfoPrimary == null)
continue;
ChromPeak peak = graphData.InfoPrimary.GetPeak(j);
if (peak.IsForcedIntegration)
continue;
if (IntersectPeaks(peak, tranPeakInfo))
maxPeakHeights[j] = 0;
}
}
// Create graph items
int totalSteps = totalOptCount/2;
for (int i = 0; i < listGraphData.Count; i++)
{
var graphData = listGraphData[i];
if (graphData.InfoPrimary != null)
{
int step = i - totalSteps;
int width = lineWidth;
Color color;
if (step == 0)
{
color = ChromGraphItem.ColorSelected;
width++;
}
else if (nodeGroup.HasLibInfo)
color = COLORS_LIBRARY[iColor % COLORS_LIBRARY.Length];
else
color = COLORS_LIBRARY[iColor % COLORS_LIBRARY.Length];
// color = COLORS_HEURISTIC[iColor % COLORS_HEURISTIC.Length];
TransitionChromInfo tranPeakInfoGraph = null;
if (bestPeakData == i)
tranPeakInfoGraph = tranPeakInfo;
var graphItem = new ChromGraphItem(nodeGroup,
null,
graphData.InfoPrimary,
tranPeakInfoGraph,
timeRegressionFunction,
GetAnnotationFlags(i, maxPeakData, maxPeakHeights),
null,
0,
false,
false,
step,
color,
fontSize,
width);
_graphHelper.AddChromatogram(PaneKey.PRECURSORS, graphItem);
}
iColor++;
}
}
private ScaledRetentionTime FindBestPeakBoundary(PointF pt, out GraphPane graphPane, out ChromGraphItem graphItem)
{
double deltaBest = double.MaxValue;
ScaledRetentionTime timeBest = ScaledRetentionTime.ZERO;
graphItem = null;
ChromGraphItem graphItemBest = null;
graphPane = GraphPaneFromPoint(pt);
if (null != graphPane)
{
double time, yTemp;
graphPane.ReverseTransform(pt, out time, out yTemp);
foreach (var graphItemNext in GetGraphItems(graphPane))
{
var transitionChromInfo = graphItemNext.TransitionChromInfo;
if (transitionChromInfo == null)
{
continue;
}
var timeMatch = graphItemNext.GetNearestBestPeakBoundary(time);
if (!timeMatch.IsZero)
{
double delta = Math.Abs(time - timeMatch.DisplayTime);
if (delta < deltaBest)
{
deltaBest = delta;
timeBest = timeMatch;
graphItemBest = graphItemNext;
}
}
}
// Only match if the best time is close enough in absolute pixels
if (graphItemBest != null && Math.Abs(pt.X - graphPane.XAxis.Scale.Transform(timeBest.DisplayTime)) > 3)
graphItemBest = null;
graphItem = graphItemBest;
}
if (graphItem == null)
{
return ScaledRetentionTime.ZERO;
}
return timeBest;
}
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));
}
}
private void DisplayTotals(IRegressionFunction timeRegressionFunction,
ChromatogramSet chromatograms,
float mzMatchTolerance,
int countLabelTypes,
ref double bestStartTime,
ref double bestEndTime)
{
// Construct and add graph items for all relevant transition groups.
float fontSize = FontSize;
int lineWidth = LineWidth;
int iCharge = -1;
int? charge = null;
var chromGroupInfos = ChromGroupInfos;
for (int i = 0; i < _nodeGroups.Length; i++)
{
var nodeGroup = _nodeGroups[i];
var chromGroupInfo = chromGroupInfos[i];
if (chromGroupInfo == null)
continue;
ChromFileInfoId fileId = chromatograms.FindFile(chromGroupInfo);
// Collect the chromatogram info for the transition children
// of this transition group.
ChromatogramInfo infoPrimary = null;
TransitionChromInfo tranPeakInfo = null;
float maxPeakHeight = float.MinValue;
var listChromInfo = new List<ChromatogramInfo>();
foreach (TransitionDocNode nodeTran in nodeGroup.Children)
{
var info = chromGroupInfo.GetTransitionInfo((float)nodeTran.Mz, mzMatchTolerance);
if (info == null)
continue;
listChromInfo.Add(info);
// 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;
tranPeakInfo = transitionChromInfo;
infoPrimary = info;
}
// Adjust best peak window used to zoom the graph to the best peak
AddBestPeakTimes(transitionChromInfo, ref bestStartTime, ref bestEndTime);
}
// If any transitions are present for this group, add a graph item to
// the graph for it.
if (listChromInfo.Count > 0)
{
if (infoPrimary == null)
infoPrimary = listChromInfo[0];
// Sum the intensities of all transitions into the first chromatogram
infoPrimary.SumIntensities(listChromInfo);
// Apply any transform the user has chosen
infoPrimary.Transform(Transform);
int iColor = GetColorIndex(nodeGroup, countLabelTypes, ref charge, ref iCharge);
Color color = COLORS_GROUPS[iColor % COLORS_GROUPS.Length];
bool[] annotateAll = new bool[infoPrimary.NumPeaks];
for (int j = 0; j < annotateAll.Length; j++)
{
var peak = infoPrimary.GetPeak(j);
if (peak.IsForcedIntegration)
continue;
// Exclude any peaks between the boundaries of the chosen peak.
if (tranPeakInfo != null &&
tranPeakInfo.StartRetentionTime < peak.RetentionTime &&
peak.RetentionTime < tranPeakInfo.EndRetentionTime)
continue;
annotateAll[j] = true;
}
var graphItem = new ChromGraphItem(nodeGroup,
null,
infoPrimary,
tranPeakInfo,
timeRegressionFunction,
annotateAll,
null,
0,
false,
false,
0,
color,
fontSize,
lineWidth);
var graphPaneKey = new PaneKey(nodeGroup);
_graphHelper.AddChromatogram(graphPaneKey, graphItem);
}
}
}
/// <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));
}
}
public GraphObjTag(ChromGraphItem chromGraphItem, GraphObjType graphObjType, ScaledRetentionTime retentionTime)
{
ChromGraphItem = chromGraphItem;
GraphObjType = graphObjType;
RetentionTime = retentionTime;
}
private ScaledRetentionTime GetRetentionTimeOfZeroOptStep(ChromGraphItem graphItem, ScaledRetentionTime peakTime)
{
if (graphItem.OptimizationStep == 0)
{
return peakTime;
}
ChromGraphItem mainGraphItem = GraphItems.FirstOrDefault(item =>
0 == item.OptimizationStep
&& ReferenceEquals(item.TransitionNode, graphItem.TransitionNode)
&& ReferenceEquals(item.TransitionGroupNode, graphItem.TransitionGroupNode));
if (mainGraphItem == null)
{
return ScaledRetentionTime.ZERO;
}
int iPeak = graphItem.Chromatogram.IndexOfPeak(peakTime.MeasuredTime);
ChromPeak mainPeak = mainGraphItem.Chromatogram.GetPeak(iPeak);
return mainGraphItem.ScaleRetentionTime(mainPeak.RetentionTime);
}
public FailedChromGraphItem(TransitionGroupDocNode nodeGroup, Exception x)
: base(string.Format(Resources.FailedChromGraphItem_FailedChromGraphItem__0__load_failed__1__, ChromGraphItem.GetTitle(nodeGroup), x.Message))
{
}
private void SetRetentionTimeIdIndicators(ChromGraphItem chromGraphPrimary,
SrmSettings settings,
IEnumerable<TransitionGroupDocNode> nodeGroups,
string lookupSequence,
ExplicitMods lookupMods)
{
// Set any MS/MS IDs on the first graph item also
if (settings.TransitionSettings.FullScan.IsEnabled &&
settings.PeptideSettings.Libraries.IsLoaded)
{
var transitionGroups = nodeGroups.Select(nodeGroup => nodeGroup.TransitionGroup).ToArray();
if (Settings.Default.ShowPeptideIdTimes)
{
var listTimes = new List<double>();
foreach (var group in transitionGroups)
{
IsotopeLabelType labelType;
double[] retentionTimes;
if (settings.TryGetRetentionTimes(lookupSequence, group.PrecursorCharge,
lookupMods, FilePath, out labelType, out retentionTimes))
{
listTimes.AddRange(retentionTimes);
var selectedSpectrum = _stateProvider.SelectedSpectrum;
if (selectedSpectrum != null && Equals(FilePath, selectedSpectrum.FilePath))
{
chromGraphPrimary.SelectedRetentionMsMs = selectedSpectrum.RetentionTime;
}
}
}
if (listTimes.Count > 0)
chromGraphPrimary.RetentionMsMs = listTimes.ToArray();
}
if (Settings.Default.ShowAlignedPeptideIdTimes)
{
var listTimes = new List<double>(settings.GetAlignedRetentionTimes(FilePath, lookupSequence, lookupMods));
if (listTimes.Count > 0)
{
var sortedTimes = listTimes.Distinct().ToArray();
Array.Sort(sortedTimes);
chromGraphPrimary.AlignedRetentionMsMs = sortedTimes;
}
}
if (Settings.Default.ShowUnalignedPeptideIdTimes)
{
var listTimes = new List<double>(settings.GetRetentionTimesNotAlignedTo(FilePath, lookupSequence, lookupMods));
if (listTimes.Count > 0)
{
var sortedTimes = listTimes.Distinct().ToArray();
Array.Sort(sortedTimes);
chromGraphPrimary.UnalignedRetentionMsMs = sortedTimes;
}
}
}
}
public void UpdateUI(bool selectionChanged = true)
{
// Only worry about updates, if the graph is visible
// And make sure it is not disposed, since rendering happens on a timer
if (!Visible || IsDisposed)
{
return;
}
// Clear existing data from the graph pane
var graphPane = (MSGraphPane)graphControl.MasterPane[0];
graphPane.CurveList.Clear();
graphPane.GraphObjList.Clear();
GraphItem = null;
GraphHelper.FormatGraphPane(graphControl.GraphPane);
GraphHelper.FormatFontSize(graphControl.GraphPane, Settings.Default.SpectrumFontSize);
// Try to find a tree node with spectral library info associated
// with the current selection.
var nodeTree = _stateProvider.SelectedNode as SrmTreeNode;
var nodeGroupTree = nodeTree as TransitionGroupTreeNode;
var nodeTranTree = nodeTree as TransitionTreeNode;
if (nodeTranTree != null)
{
nodeGroupTree = nodeTranTree.Parent as TransitionGroupTreeNode;
}
var nodeGroup = (nodeGroupTree != null ? nodeGroupTree.DocNode : null);
PeptideTreeNode nodePepTree;
if (nodeGroup == null)
{
nodePepTree = nodeTree as PeptideTreeNode;
if (nodePepTree != null)
{
var listInfoGroups = GetLibraryInfoChargeGroups(nodePepTree);
if (listInfoGroups.Length == 1)
{
nodeGroup = listInfoGroups[0];
}
else if (listInfoGroups.Length > 1)
{
_nodeGroup = null;
toolBar.Visible = false;
_graphHelper.SetErrorGraphItem(new NoDataMSGraphItem(
Resources.GraphSpectrum_UpdateUI_Multiple_charge_states_with_library_spectra));
return;
}
}
}
else
{
nodePepTree = nodeGroupTree.Parent as PeptideTreeNode;
}
// Check for appropriate spectrum to load
SrmSettings settings = DocumentUI.Settings;
PeptideLibraries libraries = settings.PeptideSettings.Libraries;
bool available = false;
if (nodeGroup == null || (!nodeGroup.HasLibInfo && !libraries.HasMidasLibrary))
{
_spectra = null;
}
else
{
TransitionGroup group = nodeGroup.TransitionGroup;
TransitionDocNode transition = (nodeTranTree == null ? null : nodeTranTree.DocNode);
var lookupSequence = group.Peptide.Target;// Sequence or custom ion id
ExplicitMods lookupMods = null;
if (nodePepTree != null)
{
lookupSequence = nodePepTree.DocNode.SourceUnmodifiedTarget;
lookupMods = nodePepTree.DocNode.SourceExplicitMods;
}
try
{
// Try to load a list of spectra matching the criteria for
// the current node group.
if (libraries.HasLibraries && libraries.IsLoaded)
{
if (NodeGroupChanged(nodeGroup))
{
try
{
UpdateSpectra(nodeGroup, lookupSequence, lookupMods);
UpdateToolbar();
}
catch (Exception)
{
_spectra = null;
UpdateToolbar();
throw;
}
_nodeGroup = nodeGroup;
if (settings.TransitionSettings.Instrument.IsDynamicMin)
{
ZoomSpectrumToSettings();
}
}
var spectrum = SelectedSpectrum;
if (spectrum != null)
{
IsotopeLabelType typeInfo = spectrum.LabelType;
var types = _stateProvider.ShowIonTypes(group.IsProteomic);
var adducts = (group.IsProteomic ?
Transition.DEFAULT_PEPTIDE_LIBRARY_CHARGES :
nodeGroup.InUseAdducts).ToArray();
var charges = _stateProvider.ShowIonCharges(adducts);
var rankTypes = group.IsProteomic ? settings.TransitionSettings.Filter.PeptideIonTypes : settings.TransitionSettings.Filter.SmallMoleculeIonTypes;
var rankAdducts = group.IsProteomic ? settings.TransitionSettings.Filter.PeptideProductCharges : settings.TransitionSettings.Filter.SmallMoleculeFragmentAdducts;
var rankCharges = Adduct.OrderedAbsoluteChargeValues(rankAdducts);
// Make sure the types and charges in the settings are at the head
// of these lists to give them top priority, and get rankings correct.
int i = 0;
foreach (IonType type in rankTypes)
{
if (types.Remove(type))
{
types.Insert(i++, type);
}
}
i = 0;
var showAdducts = new List <Adduct>();
foreach (var charge in rankCharges)
{
if (charges.Remove(charge))
{
charges.Insert(i++, charge);
}
// NB for all adducts we just look at abs value of charge
// CONSIDER(bspratt): we may want finer per-adduct control for small molecule use
showAdducts.AddRange(adducts.Where(a => charge == Math.Abs(a.AdductCharge)));
}
showAdducts.AddRange(adducts.Where(a => charges.Contains(Math.Abs(a.AdductCharge)) && !showAdducts.Contains(a)));
SpectrumPeaksInfo spectrumInfo = spectrum.SpectrumPeaksInfo;
var spectrumInfoR = new LibraryRankedSpectrumInfo(spectrumInfo,
typeInfo,
nodeGroup,
settings,
lookupSequence,
lookupMods,
showAdducts,
types,
rankAdducts,
rankTypes);
GraphItem = new SpectrumGraphItem(nodeGroup, transition, spectrumInfoR, spectrum.LibName)
{
ShowTypes = types,
ShowCharges = charges,
ShowRanks = Settings.Default.ShowRanks,
ShowMz = Settings.Default.ShowIonMz,
ShowObservedMz = Settings.Default.ShowObservedMz,
ShowDuplicates = Settings.Default.ShowDuplicateIons,
FontSize = Settings.Default.SpectrumFontSize,
LineWidth = Settings.Default.SpectrumLineWidth
};
LibraryChromGroup chromatogramData = null;
if (Settings.Default.ShowLibraryChromatograms)
{
chromatogramData = spectrum.LoadChromatogramData();
}
if (null == chromatogramData)
{
_graphHelper.ResetForSpectrum(new[] { nodeGroup.TransitionGroup });
_graphHelper.AddSpectrum(GraphItem);
_graphHelper.ZoomSpectrumToSettings(DocumentUI, nodeGroup);
}
else
{
_graphHelper.ResetForChromatograms(new[] { nodeGroup.TransitionGroup });
var displayType = GraphChromatogram.GetDisplayType(DocumentUI, nodeGroup);
IList <TransitionDocNode> displayTransitions =
GraphChromatogram.GetDisplayTransitions(nodeGroup, displayType).ToArray();
int numTrans = displayTransitions.Count;
var allChromDatas =
chromatogramData.ChromDatas.Where(
chromData => DisplayTypeMatches(chromData, displayType)).ToList();
var chromDatas = new List <LibraryChromGroup.ChromData>();
for (int iTran = 0; iTran < numTrans; iTran++)
{
var displayTransition = displayTransitions[iTran];
var indexMatch =
allChromDatas.IndexOf(chromData => IonMatches(displayTransition.Transition, chromData));
if (indexMatch >= 0)
{
chromDatas.Add(allChromDatas[indexMatch]);
allChromDatas.RemoveAt(indexMatch);
}
else
{
chromDatas.Add(null);
}
}
allChromDatas.Sort((chromData1, chromData2) => chromData1.Mz.CompareTo(chromData2.Mz));
chromDatas.AddRange(allChromDatas);
double maxHeight = chromDatas.Max(chromData => null == chromData ? double.MinValue : chromData.Height);
int iChromDataPrimary = chromDatas.IndexOf(chromData => null != chromData && maxHeight == chromData.Height);
int colorOffset = displayType == DisplayTypeChrom.products
? GraphChromatogram.GetDisplayTransitions(nodeGroup,
DisplayTypeChrom.
precursors).Count()
: 0;
for (int iChromData = 0; iChromData < chromDatas.Count; iChromData++)
{
var chromData = chromDatas[iChromData];
if (chromData == null)
{
continue;
}
string label;
var pointAnnotation = GraphItem.AnnotatePoint(new PointPair(chromData.Mz, 1.0));
if (null != pointAnnotation)
{
label = pointAnnotation.Label;
}
else
{
label = chromData.Mz.ToString(@"0.####");
}
TransitionDocNode matchingTransition;
Color color;
if (iChromData < numTrans)
{
matchingTransition = displayTransitions[iChromData];
color =
GraphChromatogram.COLORS_LIBRARY[
(iChromData + colorOffset) % GraphChromatogram.COLORS_LIBRARY.Count];
}
else
{
matchingTransition = null;
color =
GraphChromatogram.COLORS_GROUPS[
iChromData % GraphChromatogram.COLORS_GROUPS.Count];
}
TransitionChromInfo tranPeakInfo;
ChromatogramInfo chromatogramInfo;
MakeChromatogramInfo(nodeGroup.PrecursorMz, chromatogramData, chromData, out chromatogramInfo, out tranPeakInfo);
var graphItem = new ChromGraphItem(nodeGroup, matchingTransition, chromatogramInfo, iChromData == iChromDataPrimary ? tranPeakInfo : null, null,
new[] { iChromData == iChromDataPrimary }, null, 0, false, false, null, 0,
color, Settings.Default.ChromatogramFontSize, 1);
LineItem curve = (LineItem)_graphHelper.AddChromatogram(PaneKey.DEFAULT, graphItem);
if (matchingTransition == null)
{
curve.Label.Text = label;
}
curve.Line.Width = Settings.Default.ChromatogramLineWidth;
if (null != transition)
{
if (IonMatches(transition.Transition, chromData))
{
color = ChromGraphItem.ColorSelected;
}
}
curve.Color = color;
}
graphPane.Title.IsVisible = false;
graphPane.Legend.IsVisible = true;
_graphHelper.FinishedAddingChromatograms(chromatogramData.StartTime, chromatogramData.EndTime, false);
graphControl.Refresh();
}
graphControl.IsEnableVPan = graphControl.IsEnableVZoom =
!Settings.Default.LockYAxis;
available = true;
}
}
}
catch (Exception)
{
_graphHelper.SetErrorGraphItem(new NoDataMSGraphItem(
Resources.GraphSpectrum_UpdateUI_Failure_loading_spectrum__Library_may_be_corrupted));
return;
}
}
// Show unavailable message, if no spectrum loaded
if (!available)
{
UpdateToolbar();
_nodeGroup = null;
_graphHelper.SetErrorGraphItem(new UnavailableMSGraphItem());
}
}
private void SetRetentionTimeIndicators(ChromGraphItem chromGraphPrimary,
SrmSettings settings,
ChromatogramSet chromatograms,
PeptideDocNode[] nodePeps,
TransitionGroupDocNode[] nodeGroups,
string lookupSequence,
ExplicitMods lookupMods)
{
// FUTURE: Fix this when we can predict retention time for small molecules
if (lookupSequence == null)
{
return;
}
SetRetentionTimePredictedIndicator(chromGraphPrimary, settings, chromatograms,
nodePeps, lookupSequence, lookupMods);
SetRetentionTimeIdIndicators(chromGraphPrimary, settings,
nodeGroups, lookupSequence, lookupMods);
}
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 CurveItem AddChromatogram(PaneKey paneKey, ChromGraphItem chromGraphItem)
{
var chromDisplayState = (ChromDisplayState) _displayState;
chromDisplayState.ChromGraphItems.Add(new KeyValuePair<PaneKey, ChromGraphItem>(paneKey, chromGraphItem));
return GraphControl.AddGraphItem(chromDisplayState.GetOrCreateGraphPane(GraphControl, paneKey), chromGraphItem, false);
}