public ResultFile(Replicate replicate, ChromFileInfoId chromFileInfoId, int optStep) : base(replicate.DataSchema)
{
Replicate = replicate;
ChromFileInfoId = chromFileInfoId;
_chromFileInfo = CachedValue.Create(DataSchema, () => Replicate.ChromatogramSet.GetFileInfo(ChromFileInfoId));
OptimizationStep = optStep;
}
public TransitionChromInfo(ChromFileInfoId fileId, int optimizationStep, float?massError,
float retentionTime, float startRetentionTime, float endRetentionTime,
float area, float backgroundArea, float height,
float fwhm, bool fwhmDegenerate, bool?truncated,
PeakIdentification identified, IList <float?> ratios,
Annotations annotations, UserSet userSet)
: base(fileId)
{
OptimizationStep = optimizationStep;
MassError = massError;
RetentionTime = retentionTime;
StartRetentionTime = startRetentionTime;
EndRetentionTime = endRetentionTime;
Area = area;
BackgroundArea = backgroundArea;
Height = height;
Fwhm = fwhm;
// Crawdad can set FWHM to NaN. Need to protect against that here.
if (float.IsNaN(fwhm))
{
Fwhm = 0;
}
IsFwhmDegenerate = fwhmDegenerate;
IsTruncated = truncated;
Identified = identified;
Ratios = ratios;
Annotations = annotations;
UserSet = userSet;
}
public Bookmark ChangeChromFileInfoId(ChromFileInfoId value)
{
return(new Bookmark(this)
{
ChromFileInfoId = value
});
}
public DataKey(ChromFileInfoId chromFileInfoId, SampleType sampleType, IsotopeLabelType isotopeLabelType)
: this()
{
ChromFileInfoId = chromFileInfoId;
SampleType = sampleType;
IsotopeLabelType = isotopeLabelType;
}
public static Results <TItem> ChangeChromInfo(Results <TItem> results, ChromFileInfoId id, TItem newChromInfo)
{
var elements = new List <ChromInfoList <TItem> >();
bool found = false;
foreach (var replicate in results)
{
var chromInfoList = new List <TItem>();
if (replicate == null)
{
elements.Add(null);
continue;
}
foreach (var chromInfo in replicate)
{
if (!ReferenceEquals(chromInfo.FileId, id))
{
chromInfoList.Add(chromInfo);
}
else
{
found = true;
chromInfoList.Add(newChromInfo);
}
}
elements.Add(new ChromInfoList <TItem>(chromInfoList));
}
if (!found)
{
throw new InvalidOperationException(Resources.ResultsGrid_ChangeChromInfo_Element_not_found);
}
return(new Results <TItem>(elements));
}
public TransitionChromInfo(ChromFileInfoId fileId, int optimizationStep, ChromPeak peak,
IList <float?> ratios, Annotations annotations, UserSet userSet)
: this(fileId, optimizationStep, peak.MassError, peak.RetentionTime, peak.StartTime, peak.EndTime,
peak.Area, peak.BackgroundArea, peak.Height, peak.Fwhm,
peak.IsFwhmDegenerate, peak.IsTruncated, peak.Identified,
ratios, annotations, userSet)
{
}
public PeptideChromInfo(ChromFileInfoId fileId, float peakCountRatio, float?retentionTime,
IList <PeptideLabelRatio> labelRatios)
: base(fileId)
{
PeakCountRatio = peakCountRatio;
RetentionTime = retentionTime;
LabelRatios = labelRatios;
}
private static TItem FindChromInfo <TItem>(Results <TItem> results, ChromFileInfoId fileId) where TItem : ChromInfo
{
if (results == null)
{
return(null);
}
return(results.SelectMany(r => r).FirstOrDefault(chromInfo => ReferenceEquals(chromInfo.FileId, fileId)));
}
public override int GetHashCode()
{
unchecked
{
int hashCode = ReplicateIndex;
hashCode = (hashCode * 397) ^ ChromFileInfoId.GetHashCode();
hashCode = (hashCode * 397) ^ OptimizationStep;
return(hashCode);
}
}
public override int GetHashCode()
{
unchecked
{
int result = IdentityPath.GetHashCode();
result = (result * 397) ^ (ChromFileInfoId != null ? ChromFileInfoId.GetHashCode() : 0);
result = (result * 397) ^ OptStep.GetHashCode();
return(result);
}
}
public double?GetMedian(ChromFileInfoId chromFileInfoId, IsotopeLabelType isotopeLabelType)
{
var dataKey = new DataKey(chromFileInfoId, null, isotopeLabelType);
DataValue dataValue;
if (!_data.TryGetValue(dataKey, out dataValue))
{
return(null);
}
return(dataValue.Median);
}
public double?Percentile(ChromFileInfoId chromFileInfoId, IsotopeLabelType isotopeLabelType, double percentile)
{
var dataKey = new DataKey(chromFileInfoId, isotopeLabelType);
DataValue dataValue;
if (!_data.TryGetValue(dataKey, out dataValue))
{
return(null);
}
return(dataValue.GetValueAtPercentile(percentile));
}
public double?NormalizeQuantile(ChromFileInfoId chromFileInfoId, IsotopeLabelType isotopeLabelType,
double value)
{
DataValue dataValue;
if (!_data.TryGetValue(new DataKey(chromFileInfoId, isotopeLabelType), out dataValue))
{
return(null);
}
double percentile = dataValue.FindPercentileOfValue(value);
return(GetMeanPercentile(isotopeLabelType, percentile).Value);
}
private IEnumerable <int> GetReplicateIndices(Func <int, ChromFileInfoId> getFileId)
{
var chromatograms = _document.Settings.MeasuredResults.Chromatograms;
if (ReplicateOrder == SummaryReplicateOrder.document && null == OrderByReplicateAnnotation)
{
for (int iResult = 0; iResult < chromatograms.Count; iResult++)
{
yield return(iResult);
}
}
else
{
// Create a list of tuple's that will sort according to user's options.
// The sort is optionally by an annotation value, and then optionally acquired time,
// and finally document order.
var listIndexFile = new List <Tuple <object, DateTime, int> >();
AnnotationDef orderByReplicateAnnotationDef = null;
if (null != OrderByReplicateAnnotation)
{
orderByReplicateAnnotationDef = _document.Settings.DataSettings.AnnotationDefs.FirstOrDefault(
annotationDef => annotationDef.Name == OrderByReplicateAnnotation);
}
for (int iResult = 0; iResult < chromatograms.Count; iResult++)
{
var chromSet = _document.Settings.MeasuredResults.Chromatograms[iResult];
ChromFileInfoId fileId = getFileId(iResult);
ChromFileInfo fileInfo = (fileId != null ? chromSet.GetFileInfo(fileId) : null);
object annotationValue = null;
DateTime replicateTime = DateTime.MaxValue;
if (null != orderByReplicateAnnotationDef)
{
annotationValue = chromSet.Annotations.GetAnnotation(orderByReplicateAnnotationDef);
}
if (null != fileInfo && ReplicateOrder == SummaryReplicateOrder.time)
{
replicateTime = fileInfo.RunStartTime ?? DateTime.MaxValue;
}
listIndexFile.Add(new Tuple <object, DateTime, int>(annotationValue, replicateTime, iResult));
}
listIndexFile.Sort();
foreach (var tuple in listIndexFile)
{
yield return(tuple.Item3);
}
}
}
public bool Equivalent(ChromFileInfoId fileId, int step, ChromPeak peak)
{
return(ReferenceEquals(fileId, FileId) &&
step == OptimizationStep &&
Equals(peak.MassError, MassError) &&
peak.RetentionTime == RetentionTime &&
peak.StartTime == StartRetentionTime &&
peak.EndTime == EndRetentionTime &&
peak.Area == Area &&
peak.BackgroundArea == BackgroundArea &&
peak.Height == Height &&
peak.Fwhm == Fwhm &&
peak.IsFwhmDegenerate == IsFwhmDegenerate &&
Equals(peak.IsTruncated, IsTruncated) &&
Equals(peak.Identified, Identified));
}
public TransitionGroupChromInfo(ChromFileInfoId fileId,
int optimizationStep,
float peakCountRatio,
float?retentionTime,
float?startTime,
float?endTime,
float?fwhm,
float?area,
float?areaMs1,
float?areaFragment,
float?backgroundArea,
float?backgroundAreaMs1,
float?backgroundAreaFragment,
float?height,
IList <RatioValue> ratios,
float?massError,
int?truncated,
PeakIdentification identified,
float?libraryDotProduct,
float?isotopeDotProduct,
Annotations annotations,
UserSet userSet)
: base(fileId)
{
OptimizationStep = optimizationStep;
PeakCountRatio = peakCountRatio;
RetentionTime = retentionTime;
StartRetentionTime = startTime;
EndRetentionTime = endTime;
Fwhm = fwhm;
Area = area;
AreaMs1 = areaMs1;
AreaFragment = areaFragment;
BackgroundArea = backgroundArea;
BackgroundAreaMs1 = backgroundAreaMs1;
BackgroundAreaFragment = backgroundAreaFragment;
Height = height;
Ratios = ratios;
MassError = massError;
Truncated = truncated;
Identified = identified;
LibraryDotProduct = libraryDotProduct;
IsotopeDotProduct = isotopeDotProduct;
Annotations = annotations;
UserSet = userSet;
}
public bool EquivalentTolerant(ChromFileInfoId fileId, int step, ChromPeak peak)
{
const double tol = 1e-4;
return(ReferenceEquals(fileId, FileId) &&
step == OptimizationStep &&
Equals(peak.MassError, MassError) &&
IsEqualTolerant(peak.RetentionTime, RetentionTime, tol) &&
IsEqualTolerant(peak.StartTime, StartRetentionTime, tol) &&
IsEqualTolerant(peak.EndTime, EndRetentionTime, tol) &&
IsEqualTolerant(peak.Area, Area, tol * Area) &&
IsEqualTolerant(peak.BackgroundArea, BackgroundArea, tol * BackgroundArea) &&
IsEqualTolerant(peak.Height, Height, tol * Height) &&
(IsEqualTolerant(peak.Fwhm, Fwhm, tol * Fwhm) || Equals(peak.Fwhm, Fwhm)) &&
Equals(peak.IsFwhmDegenerate, IsFwhmDegenerate) &&
Equals(peak.IsTruncated, IsTruncated) &&
Equals(peak.Identified, Identified));
}
protected RetentionTimeValues?ScaleRetentionTimeValues(ChromFileInfoId chromFileInfoId, RetentionTimeValues?retentionTimeValues)
{
if (!retentionTimeValues.HasValue)
{
return(null);
}
if (null == RetentionTimeTransformOp)
{
return(retentionTimeValues);
}
IRegressionFunction regressionFunction;
if (!RetentionTimeTransformOp.TryGetRegressionFunction(chromFileInfoId, out regressionFunction))
{
return(null);
}
return(retentionTimeValues.Value.Scale(regressionFunction));
}
protected RetentionTimeValues ScaleRetentionTimeValues(ChromFileInfoId chromFileInfoId, RetentionTimeValues retentionTimeValues)
{
if (retentionTimeValues == null)
{
return(null);
}
if (null == RetentionTimeTransformOp)
{
return(retentionTimeValues);
}
RegressionLine regressionFunction;
if (!RetentionTimeTransformOp.TryGetRegressionFunction(chromFileInfoId, out regressionFunction))
{
return(null);
}
return(retentionTimeValues.Scale(regressionFunction));
}
private double CalculateStandardArea(SrmDocument document, ChromFileInfoId chromFileInfoId, Predicate <PeptideDocNode> predicate)
{
double result = 0;
foreach (var peptide in document.Molecules)
{
if (!predicate(peptide))
{
continue;
}
VerifyTotalAreas(peptide, chromFileInfoId);
foreach (var transitionGroup in peptide.TransitionGroups)
{
var transitionGroupChromInfo = FindChromInfo(transitionGroup.Results, chromFileInfoId);
result += transitionGroupChromInfo?.Area ?? 0;
}
}
return(result);
}
/// <summary>
/// Verifies that the total area on the TransitionGroupChromInfo is equal to the sum of the
/// areas on the TransitionChromInfo.
/// </summary>
public static void VerifyTotalAreas(PeptideDocNode peptideDocNode, ChromFileInfoId chromFileInfoId)
{
foreach (var transitionGroup in peptideDocNode.TransitionGroups)
{
var precursorTotalArea = 0.0;
var precursorTotalBackground = 0.0;
foreach (var transition in transitionGroup.Transitions)
{
var transitionChromInfo = FindChromInfo(transition.Results, chromFileInfoId);
if (transitionChromInfo != null)
{
precursorTotalArea += transitionChromInfo.Area;
precursorTotalBackground += transitionChromInfo.BackgroundArea;
}
}
var precursorChromInfo = FindChromInfo(transitionGroup.Results, chromFileInfoId);
AssertValuesEqual(precursorTotalArea, precursorChromInfo?.Area ?? 0);
AssertValuesEqual(precursorTotalBackground, precursorChromInfo?.BackgroundArea ?? 0);
}
}
public static Bookmark ToBookmark(DocumentLocation documentLocation, SrmDocument document)
{
Bookmark bookmark = new Bookmark();
if (documentLocation.IdPath.Any())
{
IdentityPath identityPath = IdentityPath.ToIdentityPath(documentLocation.IdPath, document);
if (null == identityPath)
{
throw new ArgumentException(@"Unable to find target node " + documentLocation.IdPathToString());
}
bookmark = bookmark.ChangeIdentityPath(identityPath);
}
if (documentLocation.ChromFileId.HasValue)
{
ChromFileInfoId chromFileInfoId = null;
if (document.Settings.HasResults)
{
foreach (var chromatogramSet in document.Settings.MeasuredResults.Chromatograms)
{
var chromFileInfo =
chromatogramSet.MSDataFileInfos.FirstOrDefault(
fileInfo => fileInfo.Id.GlobalIndex == documentLocation.ChromFileId);
if (null != chromFileInfo)
{
chromFileInfoId = chromFileInfo.FileId;
}
}
}
if (null == chromFileInfoId)
{
throw new ArgumentException(@"Unable to find file id " + documentLocation.ChromFileId);
}
bookmark = bookmark.ChangeChromFileInfoId(chromFileInfoId);
}
if (documentLocation.OptStep.HasValue)
{
bookmark = bookmark.ChangeOptStep(documentLocation.OptStep.Value);
}
return(bookmark);
}
public TransitionChromInfo FindMatchingTransitionChromInfo(ChromFileInfoId fileId, int optimizationStep, TransitionDocNode otherTransition)
{
if (otherTransition.Results == null)
{
return(null);
}
FileInfo fileInfo;
if (!_fileInfos.TryGetValue(fileId, out fileInfo))
{
return(null);
}
if (otherTransition.Results.Count <= fileInfo.ResultsIndex)
{
return(null);
}
foreach (var otherChromInfo in otherTransition.Results[fileInfo.ResultsIndex])
{
if (otherChromInfo == null)
{
continue;
}
if (!ReferenceEquals(otherChromInfo.FileId, fileId))
{
continue;
}
if (otherChromInfo.OptimizationStep != 0)
{
continue;
}
return(otherChromInfo);
}
return(null);
}
/// <summary>
/// If the predicted retention time is auto calculated, add a "Show {Prediction} score" menu item.
/// If there are retention time alignments available for the specified chromFileInfoId, then adds
/// a "Align Times To {Specified File}" menu item to a context menu.
/// </summary>
private int InsertAlignmentMenuItems(ToolStripItemCollection items, ChromFileInfoId chromFileInfoId, int iInsert)
{
var predictRT = Document.Settings.PeptideSettings.Prediction.RetentionTime;
if (predictRT != null && predictRT.IsAutoCalculated)
{
var menuItem = new ToolStripMenuItem(string.Format(Resources.SkylineWindow_ShowCalculatorScoreFormat, predictRT.Calculator.Name), null,
(sender, eventArgs) => SkylineWindow.AlignToRtPrediction = !SkylineWindow.AlignToRtPrediction)
{
Checked = SkylineWindow.AlignToRtPrediction,
};
items.Insert(iInsert++, menuItem);
}
if (null != chromFileInfoId && DocumentUI.Settings.HasResults &&
!DocumentUI.Settings.DocumentRetentionTimes.FileAlignments.IsEmpty)
{
foreach (var chromatogramSet in DocumentUI.Settings.MeasuredResults.Chromatograms)
{
var chromFileInfo = chromatogramSet.GetFileInfo(chromFileInfoId);
if (null == chromFileInfo)
{
continue;
}
string fileItemName = Path.GetFileNameWithoutExtension(SampleHelp.GetFileName(chromFileInfo.FilePath));
var menuItemText = string.Format(Resources.SkylineWindow_AlignTimesToFileFormat, fileItemName);
var alignToFileItem = new ToolStripMenuItem(menuItemText);
if (ReferenceEquals(chromFileInfoId, SkylineWindow.AlignToFile))
{
alignToFileItem.Click += (sender, eventArgs) => SkylineWindow.AlignToFile = null;
alignToFileItem.Checked = true;
}
else
{
alignToFileItem.Click += (sender, eventArgs) => SkylineWindow.AlignToFile = chromFileInfoId;
alignToFileItem.Checked = false;
}
items.Insert(iInsert++, alignToFileItem);
}
}
return(iInsert);
}
public static AlignToFileOp GetAlignmentToFile(ChromFileInfoId chromFileInfoId, SrmSettings settings)
{
if (!settings.HasResults)
{
return(null);
}
var chromSetInfos = GetChromSetInfos(settings.MeasuredResults);
Tuple <ChromatogramSet, ChromFileInfo> chromSetInfo;
if (!chromSetInfos.TryGetValue(chromFileInfoId, out chromSetInfo))
{
return(null);
}
var fileRetentionTimeAlignments = settings.DocumentRetentionTimes.FileAlignments.Find(chromSetInfo.Item2);
if (null == fileRetentionTimeAlignments)
{
return(null);
}
return(new AlignToFileOp(chromSetInfo.Item1, chromSetInfo.Item2, fileRetentionTimeAlignments, chromSetInfos));
}
public double GetStandardArea(SrmSettings settings, int resultsIndex, ChromFileInfoId fileId)
{
double globalStandardArea = 0;
var peptideStandards = settings.GetPeptideStandards(StandardType.SURROGATE_STANDARD);
if (peptideStandards == null)
{
return(0);
}
foreach (var peptideDocNode in peptideStandards)
{
if (peptideDocNode.ModifiedTarget.InvariantName != SurrogateName)
{
continue;
}
foreach (var nodeGroup in peptideDocNode.TransitionGroups)
{
if (null != _isotopeLabelType &&
_isotopeLabelType.Name != nodeGroup.TransitionGroup.LabelType.Name)
{
continue;
}
var chromInfos = nodeGroup.GetSafeChromInfo(resultsIndex);
if (chromInfos.IsEmpty)
{
continue;
}
foreach (var groupChromInfo in chromInfos)
{
if (ReferenceEquals(fileId, groupChromInfo.FileId) &&
groupChromInfo.OptimizationStep == 0 &&
groupChromInfo.Area.HasValue)
{
globalStandardArea += groupChromInfo.Area.Value;
}
}
}
}
return(globalStandardArea);
}
public static SrmDocument ApplyPeak(SrmDocument doc, PeptideTreeNode nodePepTree, ref TransitionGroupDocNode nodeTranGroup,
int resultsIndex, ChromFileInfoId resultsFile, bool subsequent, ReplicateValue groupBy, object groupByValue, ILongWaitBroker longWaitBroker)
{
nodeTranGroup = nodeTranGroup ?? PickTransitionGroup(doc, nodePepTree, resultsIndex);
GetReferenceData(doc, nodePepTree.DocNode, nodeTranGroup, resultsIndex, resultsFile, out var referenceTarget, out var referenceMatchData, out var runTime);
var annotationCalculator = new AnnotationCalculator(doc);
var chromatograms = doc.Settings.MeasuredResults.Chromatograms;
for (var i = 0; i < chromatograms.Count; i++)
{
var chromSet = chromatograms[i];
if (groupBy != null)
{
if (!Equals(groupByValue, groupBy.GetValue(annotationCalculator, chromSet)))
{
continue;
}
}
for (var j = 0; j < chromSet.MSDataFileInfos.Count; j++)
{
var fileInfo = chromSet.MSDataFileInfos[j];
if ((i == resultsIndex && (resultsFile == null || ReferenceEquals(resultsFile, fileInfo.FileId))) ||
(subsequent && runTime != null && fileInfo.RunStartTime < runTime))
{
continue;
}
var bestMatch = GetPeakMatch(doc, chromSet, fileInfo, nodeTranGroup, referenceTarget, referenceMatchData);
if (bestMatch != null)
{
doc = bestMatch.ChangePeak(doc, nodePepTree, nodeTranGroup, chromSet.Name, fileInfo.FilePath);
}
}
longWaitBroker.SetProgressCheckCancel(i + 1, chromatograms.Count);
}
return(doc);
}
public bool TryGetRegressionFunction(ChromFileInfoId chromFileInfoId, out IRegressionFunction regressionFunction)
{
if (ReferenceEquals(chromFileInfoId, ChromFileInfo.Id))
{
regressionFunction = null;
return(true);
}
Tuple <ChromatogramSet, ChromFileInfo> chromSetInfo;
if (_chromSetInfos.TryGetValue(chromFileInfoId, out chromSetInfo))
{
var retentionTimeAlignment =
FileRetentionTimeAlignments.RetentionTimeAlignments.Find(chromSetInfo.Item2);
if (null != retentionTimeAlignment)
{
regressionFunction = retentionTimeAlignment.RegressionLine;
return(true);
}
}
regressionFunction = null;
return(false);
}
public DocNode RemovePeak(int indexSet, ChromFileInfoId fileId, UserSet userSet)
{
bool peakChanged = false;
var listChromInfo = Results[indexSet];
if (listChromInfo == null)
{
return(this);
}
var listChromInfoNew = new List <TransitionChromInfo>();
foreach (var chromInfo in listChromInfo)
{
if (!ReferenceEquals(chromInfo.FileId, fileId))
{
listChromInfoNew.Add(chromInfo);
}
else if (chromInfo.OptimizationStep == 0)
{
if (!chromInfo.Equivalent(fileId, 0, ChromPeak.EMPTY))
{
listChromInfoNew.Add(chromInfo.ChangePeak(ChromPeak.EMPTY, userSet));
peakChanged = true;
}
else
{
listChromInfoNew.Add(chromInfo);
}
}
}
if (listChromInfo.Count == listChromInfoNew.Count && !peakChanged)
{
return(this);
}
return(ChangeResults((Results <TransitionChromInfo>)
Results.ChangeAt(indexSet, new ChromInfoList <TransitionChromInfo>(listChromInfoNew))));
}
public float? GetPeakCenterTime(ChromFileInfoId fileId)
{
double totalTime = 0;
int countTime = 0;
foreach (var chromInfo in TransitionGroups.SelectMany(nodeGroup => nodeGroup.ChromInfos))
{
if (fileId != null && !ReferenceEquals(fileId, chromInfo.FileId))
continue;
float? centerTime = GetPeakCenterTime(chromInfo);
if (!centerTime.HasValue)
continue;
totalTime += centerTime.Value;
countTime++;
}
if (countTime == 0)
return null;
return (float)(totalTime / countTime);
}
protected RetentionTimeValues? ScaleRetentionTimeValues(ChromFileInfoId chromFileInfoId, RetentionTimeValues? retentionTimeValues)
{
if (!retentionTimeValues.HasValue)
{
return null;
}
if (null == RetentionTimeTransformOp)
{
return retentionTimeValues;
}
IRegressionFunction regressionFunction;
if (!RetentionTimeTransformOp.TryGetRegressionFunction(chromFileInfoId, out regressionFunction))
{
return null;
}
return retentionTimeValues.Value.Scale(regressionFunction);
}
private static TransitionChromInfo GetTransitionChromInfo(TransitionDocNode nodeTran,
int indexChrom,
ChromFileInfoId fileId,
int step)
{
if (!nodeTran.HasResults || nodeTran.Results.Count <= indexChrom)
return null;
var tranChromInfoList = nodeTran.Results[indexChrom];
if (tranChromInfoList == null)
return null;
foreach (var tranChromInfo in tranChromInfoList)
{
if (ReferenceEquals(tranChromInfo.FileId, fileId) && tranChromInfo.OptimizationStep == step)
return tranChromInfo;
}
return null;
}
private static TransitionGroupChromInfo GetTransitionGroupChromInfo(TransitionGroupDocNode nodeGroup,
ChromFileInfoId fileId,
int indexChrom)
{
if (!nodeGroup.HasResults)
return null;
var tranGroupChromInfoList = nodeGroup.Results[indexChrom];
if (tranGroupChromInfoList == null)
return null;
foreach (var tranGroupChromInfo in tranGroupChromInfoList)
{
if (ReferenceEquals(tranGroupChromInfo.FileId, fileId))
return tranGroupChromInfo;
}
return null;
}
public Bookmark ChangeChromFileInfoId(ChromFileInfoId value)
{
return new Bookmark(this){ChromFileInfoId = value};
}
protected ChromInfo(ChromFileInfoId fileId)
{
FileId = fileId;
}
public double CalcGlobalStandardArea(int resultsIndex, ChromFileInfoId fileId)
{
double globalStandardArea = 0;
var peptideStandards = GetPeptideStandards(PeptideDocNode.STANDARD_TYPE_NORMALIZAITON);
if (peptideStandards != null)
{
foreach (var nodeGroup in peptideStandards.SelectMany(nodePep => nodePep.TransitionGroups))
{
var chromInfos = nodeGroup.GetSafeChromInfo(resultsIndex);
if (chromInfos == null)
continue;
foreach (var groupChromInfo in chromInfos)
{
if (ReferenceEquals(fileId, groupChromInfo.FileId) &&
groupChromInfo.OptimizationStep == 0 &&
groupChromInfo.Area.HasValue)
globalStandardArea += groupChromInfo.Area.Value;
}
}
}
return globalStandardArea;
}
void GraphChromatogram.IStateProvider.BuildChromatogramMenu(ZedGraphControl zedGraphControl, ContextMenuStrip menuStrip, ChromFileInfoId chromFileInfoId)
{
// Store original menuitems in an array, and insert a separator
ToolStripItem[] items = new ToolStripItem[menuStrip.Items.Count];
int iUnzoom = -1;
for (int i = 0; i < items.Length; i++)
{
items[i] = menuStrip.Items[i];
string tag = (string)items[i].Tag;
if (tag == "unzoom") // Not L10N
iUnzoom = i;
}
if (iUnzoom != -1)
menuStrip.Items.Insert(iUnzoom, toolStripSeparator26);
// Insert skyline specific menus
var set = Settings.Default;
int iInsert = 0;
var selectedTreeNode = SelectedNode as SrmTreeNode;
var displayType = GraphChromatogram.GetDisplayType(DocumentUI, selectedTreeNode);
var settings = DocumentUI.Settings;
bool retentionPredict = (settings.PeptideSettings.Prediction.RetentionTime != null);
bool peptideIdTimes = (settings.PeptideSettings.Libraries.HasLibraries &&
settings.TransitionSettings.FullScan.IsEnabled);
if (displayType != DisplayTypeChrom.base_peak && displayType != DisplayTypeChrom.tic)
{
if (selectedTreeNode is TransitionTreeNode && GraphChromatogram.IsSingleTransitionDisplay)
{
if (HasPeak(SelectedResultsIndex, ((TransitionTreeNode)selectedTreeNode).DocNode))
{
menuStrip.Items.Insert(iInsert++, applyPeakAllGraphMenuItem);
menuStrip.Items.Insert(iInsert++, applyPeakSubsequentGraphMenuItem);
removePeakGraphMenuItem.DropDownItems.Add(new ToolStripMenuItem());
menuStrip.Items.Insert(iInsert++, removePeakGraphMenuItem);
menuStrip.Items.Insert(iInsert++, toolStripSeparator33);
}
}
else if ((selectedTreeNode is TransitionTreeNode && displayType == DisplayTypeChrom.all) ||
(selectedTreeNode is TransitionGroupTreeNode) ||
(selectedTreeNode is PeptideTreeNode && ((PeptideTreeNode)selectedTreeNode).DocNode.Children.Any()))
{
menuStrip.Items.Insert(iInsert++, applyPeakAllGraphMenuItem);
menuStrip.Items.Insert(iInsert++, applyPeakSubsequentGraphMenuItem);
var nodeGroupTree = SequenceTree.GetNodeOfType<TransitionGroupTreeNode>();
bool hasPeak = nodeGroupTree != null
? HasPeak(SelectedResultsIndex, nodeGroupTree.DocNode)
: SequenceTree.GetNodeOfType<PeptideTreeNode>().DocNode.TransitionGroups.Any(tranGroup => HasPeak(SelectedResultsIndex, tranGroup));
if (hasPeak)
{
removePeakGraphMenuItem.DropDownItems.Clear();
menuStrip.Items.Insert(iInsert++, removePeakGraphMenuItem);
}
menuStrip.Items.Insert(iInsert++, toolStripSeparator33);
}
}
legendChromContextMenuItem.Checked = set.ShowChromatogramLegend;
menuStrip.Items.Insert(iInsert++, legendChromContextMenuItem);
var fullScan = Document.Settings.TransitionSettings.FullScan;
if (ChromatogramCache.FORMAT_VERSION_CACHE > ChromatogramCache.FORMAT_VERSION_CACHE_4
&& fullScan.IsEnabled
&& (fullScan.IsHighResPrecursor || fullScan.IsHighResProduct))
{
massErrorContextMenuItem.Checked = set.ShowMassError;
menuStrip.Items.Insert(iInsert++, massErrorContextMenuItem);
}
peakBoundariesContextMenuItem.Checked = set.ShowPeakBoundaries;
menuStrip.Items.Insert(iInsert++, peakBoundariesContextMenuItem);
menuStrip.Items.Insert(iInsert++, retentionTimesContextMenuItem);
if (retentionTimesContextMenuItem.DropDownItems.Count == 0)
{
retentionTimesContextMenuItem.DropDownItems.AddRange(new ToolStripItem[]
{
allRTContextMenuItem,
bestRTContextMenuItem,
thresholdRTContextMenuItem,
noneRTContextMenuItem
});
}
if (retentionPredict)
{
retentionTimePredContextMenuItem.Checked = set.ShowRetentionTimePred;
menuStrip.Items.Insert(iInsert++, retentionTimePredContextMenuItem);
}
bool alignedTimes = settings.HasAlignedTimes();
bool unalignedTimes = settings.HasUnalignedTimes();
if (peptideIdTimes || alignedTimes || unalignedTimes)
{
menuStrip.Items.Insert(iInsert++, peptideIDTimesContextMenuItem);
peptideIDTimesContextMenuItem.DropDownItems.Clear();
idTimesNoneContextMenuItem.Checked = false;
peptideIDTimesContextMenuItem.DropDownItems.Add(idTimesNoneContextMenuItem);
if (peptideIdTimes)
{
idTimesMatchingContextMenuItem.Checked = set.ShowPeptideIdTimes;
peptideIDTimesContextMenuItem.DropDownItems.Add(idTimesMatchingContextMenuItem);
}
if (settings.HasAlignedTimes())
{
idTimesAlignedContextMenuItem.Checked = set.ShowAlignedPeptideIdTimes;
peptideIDTimesContextMenuItem.DropDownItems.Add(idTimesAlignedContextMenuItem);
}
if (settings.HasUnalignedTimes())
{
idTimesOtherContextMenuItem.Checked = set.ShowUnalignedPeptideIdTimes;
peptideIDTimesContextMenuItem.DropDownItems.Add(idTimesOtherContextMenuItem);
}
idTimesNoneContextMenuItem.Checked = !peptideIDTimesContextMenuItem.DropDownItems
.Cast<ToolStripMenuItem>()
.Any(idItem => idItem.Checked);
}
menuStrip.Items.Insert(iInsert++, toolStripSeparator16);
menuStrip.Items.Insert(iInsert++, transitionsContextMenuItem);
// Sometimes child menuitems are stripped from the parent
if (transitionsContextMenuItem.DropDownItems.Count == 0)
{
transitionsContextMenuItem.DropDownItems.AddRange(new ToolStripItem[]
{
allTranContextMenuItem,
precursorsTranContextMenuItem,
productsTranContextMenuItem,
singleTranContextMenuItem,
totalTranContextMenuItem,
toolStripSeparatorTran,
basePeakContextMenuItem,
ticContextMenuItem,
toolStripSeparatorSplitGraph,
splitGraphContextMenuItem,
});
}
menuStrip.Items.Insert(iInsert++, transformChromContextMenuItem);
// Sometimes child menuitems are stripped from the parent
if (transformChromContextMenuItem.DropDownItems.Count == 0)
{
transformChromContextMenuItem.DropDownItems.AddRange(new ToolStripItem[]
{
transformChromNoneContextMenuItem,
secondDerivativeContextMenuItem,
firstDerivativeContextMenuItem,
smoothSGChromContextMenuItem
});
}
menuStrip.Items.Insert(iInsert++, toolStripSeparator17);
menuStrip.Items.Insert(iInsert++, autoZoomContextMenuItem);
// Sometimes child menuitems are stripped from the parent
if (autoZoomContextMenuItem.DropDownItems.Count == 0)
{
autoZoomContextMenuItem.DropDownItems.AddRange(new ToolStripItem[]
{
autoZoomNoneContextMenuItem,
autoZoomBestPeakContextMenuItem,
autoZoomRTWindowContextMenuItem,
autoZoomBothContextMenuItem
});
}
lockYChromContextMenuItem.Checked = set.LockYChrom;
menuStrip.Items.Insert(iInsert++, lockYChromContextMenuItem);
synchronizeZoomingContextMenuItem.Checked = set.AutoZoomAllChromatograms;
menuStrip.Items.Insert(iInsert++, synchronizeZoomingContextMenuItem);
iInsert = InsertAlignmentMenuItems(menuStrip.Items, chromFileInfoId, iInsert);
menuStrip.Items.Insert(iInsert++, toolStripSeparator18);
menuStrip.Items.Insert(iInsert++, chromPropsContextMenuItem);
menuStrip.Items.Insert(iInsert, toolStripSeparator19);
// Remove some ZedGraph menu items not of interest
foreach (var item in items)
{
string tag = (string)item.Tag;
if (tag == "set_default" || tag == "show_val") // Not L10N
menuStrip.Items.Remove(item);
}
CopyEmfToolStripMenuItem.AddToContextMenu(zedGraphControl, menuStrip);
}
public float? GetSchedulingTime(ChromFileInfoId fileId)
{
return GetMeasuredRetentionTime(fileId);
}
/// <summary>
/// If the predicted retention time is auto calculated, add a "Show {Prediction} score" menu item.
/// If there are retention time alignments available for the specified chromFileInfoId, then adds
/// a "Align Times To {Specified File}" menu item to a context menu.
/// </summary>
private int InsertAlignmentMenuItems(ToolStripItemCollection items, ChromFileInfoId chromFileInfoId, int iInsert)
{
var predictRT = Document.Settings.PeptideSettings.Prediction.RetentionTime;
if (predictRT != null && predictRT.IsAutoCalculated)
{
var menuItem = new ToolStripMenuItem(string.Format(Resources.SkylineWindow_ShowCalculatorScoreFormat, predictRT.Calculator.Name), null,
(sender, eventArgs)=>AlignToRtPrediction=!AlignToRtPrediction)
{
Checked = AlignToRtPrediction,
};
items.Insert(iInsert++, menuItem);
}
if (null != chromFileInfoId && DocumentUI.Settings.HasResults &&
!DocumentUI.Settings.DocumentRetentionTimes.FileAlignments.IsEmpty)
{
foreach (var chromatogramSet in DocumentUI.Settings.MeasuredResults.Chromatograms)
{
var chromFileInfo = chromatogramSet.MSDataFileInfos
.FirstOrDefault(
chromFileInfoMatch =>
ReferenceEquals(chromFileInfoMatch.FileId, chromFileInfoId));
if (null == chromFileInfo)
{
continue;
}
string fileItemName = Path.GetFileNameWithoutExtension(SampleHelp.GetFileName(chromFileInfo.FilePath));
var menuItemText = string.Format(Resources.SkylineWindow_AlignTimesToFileFormat, fileItemName);
var alignToFileItem = new ToolStripMenuItem(menuItemText);
if (ReferenceEquals(chromFileInfoId, AlignToFile))
{
alignToFileItem.Click += (sender, eventArgs) => AlignToFile = null;
alignToFileItem.Checked = true;
}
else
{
alignToFileItem.Click += (sender, eventArgs) => AlignToFile = chromFileInfoId;
alignToFileItem.Checked = false;
}
items.Insert(iInsert++, alignToFileItem);
}
}
return iInsert;
}
private string GetGraphChromStrings(int iResult, ChromFileInfoId fileId, out MsDataFileUri filePath)
{
filePath = null;
if (iResult != -1)
{
var settings = DocumentUI.Settings;
if (settings.HasResults && iResult < settings.MeasuredResults.Chromatograms.Count)
{
var chromatogramSet = settings.MeasuredResults.Chromatograms[iResult];
if (fileId != null)
filePath = chromatogramSet.GetFileInfo(fileId).FilePath;
return chromatogramSet.Name;
}
}
return null;
}
public Bookmark(IdentityPath identityPath, ChromFileInfoId chromFileInfoId, int optStep)
{
IdentityPath = identityPath ?? IdentityPath.ROOT;
ChromFileInfoId = chromFileInfoId;
OptStep = optStep;
}
public ChromFileInfo GetFileInfo(ChromFileInfoId fileId)
{
return GetFileInfo(IndexOfId(fileId));
}
public ResultFileKey(int replicateIndex, ChromFileInfoId chromFileInfoId, int optimizationStep)
{
ReplicateIndex = replicateIndex;
ChromFileInfoId = chromFileInfoId;
OptimizationStep = optimizationStep;
}
public int IndexOfId(ChromFileInfoId fileId)
{
return MSDataFileInfos.IndexOf(info => ReferenceEquals(info.Id, fileId));
}
public string GetFileSaveId(ChromFileInfoId fileId)
{
return GetOrdinalSaveId(IndexOfId(fileId));
}