public void MultiLabelExplicitSerialTest()
{
// Create a simple document and add two peptides
SrmDocument document = new SrmDocument(SrmSettingsList.GetDefault());
const string pepSequence1 = "QFVLSCVILR";
const string pepSequence2 = "DIEVYCDGAITTK";
var reader = new StringReader(string.Join("\n", new[] { ">peptides1", pepSequence1, pepSequence2 }));
IdentityPath path;
document = document.ImportFasta(reader, true, IdentityPath.ROOT, out path);
Assert.AreEqual(2, document.PeptideCount);
// Add some modifications in two new label types
var modCarb = new StaticMod("Carbamidomethyl Cysteine", "C", null, "C2H3ON");
var modOther = new StaticMod("Another Cysteine", "C", null, "CO8N2");
var staticMods = new[] { modCarb, modOther };
var mod15N = new StaticMod("All 15N", null, null, null, LabelAtoms.N15, null, null);
var modK13C = new StaticMod("13C K", "K", ModTerminus.C, null, LabelAtoms.C13, null, null);
var modR13C = new StaticMod("13C R", "R", ModTerminus.C, null, LabelAtoms.C13, null, null);
var modV13C = new StaticMod("Heavy V", "V", null, null, LabelAtoms.C13 | LabelAtoms.N15, null, null);
var heavyMods = new[] { mod15N, modK13C, modR13C, modV13C };
var labelTypeAA = new IsotopeLabelType("heavy AA", IsotopeLabelType.FirstHeavy);
var labelTypeAll = new IsotopeLabelType("heavy All", IsotopeLabelType.FirstHeavy + 1);
var settings = document.Settings;
settings = settings.ChangePeptideModifications(mods =>
new PeptideModifications(mods.StaticModifications,
new[]
{
new TypedModifications(labelTypeAA, new[] { modK13C, modR13C }),
new TypedModifications(labelTypeAll, new[] { mod15N })
}));
document = document.ChangeSettings(settings);
Assert.AreEqual(6, document.PeptideTransitionGroupCount);
// Add modifications to light and heavy AA in the first peptide
path = document.GetPathTo((int)SrmDocument.Level.Molecules, 0);
var nodePepMod = (PeptideDocNode)document.FindNode(path);
var explicitMod = new ExplicitMods(nodePepMod.Peptide,
new[] { new ExplicitMod(pepSequence1.IndexOf('C'), modOther) },
new[] { new TypedExplicitModifications(nodePepMod.Peptide, labelTypeAA, new ExplicitMod[0]) });
document = document.ChangePeptideMods(path, explicitMod, staticMods, heavyMods);
Assert.AreEqual(5, document.PeptideTransitionGroupCount);
// Add a modification to heavy All in the second peptide
path = document.GetPathTo((int)SrmDocument.Level.Molecules, 1);
nodePepMod = (PeptideDocNode)document.FindNode(path);
explicitMod = new ExplicitMods(nodePepMod.Peptide, null,
new[] { new TypedExplicitModifications(nodePepMod.Peptide, labelTypeAll,
new[] { new ExplicitMod(pepSequence2.IndexOf('V'), modV13C) }) });
document = document.ChangePeptideMods(path, explicitMod, staticMods, heavyMods);
Assert.AreEqual(5, document.PeptideTransitionGroupCount);
AssertEx.Serializable(document, 3, AssertEx.DocumentCloned);
}
private ChromatogramGroupInfo LoadChromatogramInfo(SrmDocument document, ChromatogramSet chromatogramSet, MsDataFileUri filePath,
IdentityPath precursorIdentityPath, bool loadPoints)
{
var measuredResults = document.Settings.MeasuredResults;
if (null == measuredResults)
{
return(null);
}
var tolerance = (float)document.Settings.TransitionSettings.Instrument.MzMatchTolerance;
var peptideDocNode = (PeptideDocNode)document.FindNode(precursorIdentityPath.Parent);
var precursorDocNode = (TransitionGroupDocNode)peptideDocNode.FindNode(precursorIdentityPath.Child);
ChromatogramGroupInfo[] chromatogramGroupInfos;
if (!measuredResults.TryLoadChromatogram(chromatogramSet, peptideDocNode, precursorDocNode, tolerance, loadPoints,
out chromatogramGroupInfos))
{
return(null);
}
foreach (var chromatogramGroupInfo in chromatogramGroupInfos)
{
if (Equals(chromatogramGroupInfo.FilePath, filePath))
{
return(chromatogramGroupInfo);
}
}
return(null);
}
private void CompareUntriggeredTriggered(SrmDocument untriggeredDocument, SrmDocument triggeredDocument, IdentityPath identityPath)
{
Assert.IsFalse(untriggeredDocument.Settings.TransitionSettings.Instrument.TriggeredAcquisition);
Assert.IsTrue(triggeredDocument.Settings.TransitionSettings.Instrument.TriggeredAcquisition);
PeptideDocNode untriggeredPeptide = (PeptideDocNode)untriggeredDocument.FindNode(identityPath);
PeptideDocNode triggeredPeptide = (PeptideDocNode)triggeredDocument.FindNode(identityPath);
Assert.AreEqual(untriggeredPeptide.TransitionGroupCount, triggeredPeptide.TransitionGroupCount);
for (int iTransitionGroup = 0;
iTransitionGroup < untriggeredPeptide.TransitionGroupCount;
iTransitionGroup++)
{
var untriggeredTransitionGroup = (TransitionGroupDocNode)untriggeredPeptide.Children[iTransitionGroup];
var triggeredTransitionGroup = (TransitionGroupDocNode)triggeredPeptide.Children[iTransitionGroup];
Assert.IsNotNull(untriggeredTransitionGroup.Results);
Assert.IsNotNull(triggeredTransitionGroup.Results);
Assert.AreEqual(untriggeredTransitionGroup.Results.Count, triggeredTransitionGroup.Results.Count);
Assert.AreNotEqual(0, untriggeredTransitionGroup.Results.Count);
for (int iReplicate = 0; iReplicate < untriggeredTransitionGroup.Results.Count; iReplicate++)
{
Assert.AreEqual(1, untriggeredTransitionGroup.Results[iReplicate].Count);
Assert.AreEqual(1, triggeredTransitionGroup.Results[iReplicate].Count);
var untriggeredChromInfo = untriggeredTransitionGroup.Results[iReplicate].First();
var triggeredChromInfo = triggeredTransitionGroup.Results[iReplicate].First();
Assert.AreNotEqual(0, untriggeredChromInfo.BackgroundArea);
Assert.AreEqual(0, triggeredChromInfo.BackgroundArea);
}
}
}
/// <summary>
/// Given a list of IdentityPaths, returns the unique set of NormalizationMethods that the molecules
/// or peptides use.
/// </summary>
public static HashSet <NormalizationMethod> GetMoleculeNormalizationMethods(SrmDocument document,
IEnumerable <IdentityPath> identityPaths)
{
var defaultNormalizationMethod = document.Settings.PeptideSettings.Quantification.NormalizationMethod;
var normalizationMethods = new HashSet <NormalizationMethod>();
foreach (var path in identityPaths.Select(path => path.GetPathTo(Math.Min(1, path.Depth))).Distinct())
{
var docNode = document.FindNode(path);
IEnumerable <PeptideDocNode> molecules;
if (docNode is PeptideDocNode molecule)
{
molecules = new[] { molecule };
}
else if (docNode is PeptideGroupDocNode peptideGroupDocNode)
{
molecules = peptideGroupDocNode.Molecules;
}
else
{
continue;
}
normalizationMethods.UnionWith(molecules.Select(mol =>
mol.NormalizationMethod ?? defaultNormalizationMethod));
}
return(normalizationMethods);
}
public Annotations GetAnnotations(SrmDocument document, ElementRef elementRef)
{
var nodeRef = elementRef as NodeRef;
if (nodeRef != null)
{
return(document.FindNode(ToIdentityPath(nodeRef)).Annotations);
}
var replicateRef = elementRef as ReplicateRef;
if (replicateRef != null)
{
var chromatogramSet = replicateRef.FindChromatogramSet(document);
if (chromatogramSet == null)
{
throw ElementNotFoundException(elementRef);
}
return(chromatogramSet.Annotations);
}
var resultRef = elementRef as ResultRef;
if (resultRef != null)
{
return(GetResultAnnotations(document, resultRef));
}
throw AnnotationsNotSupported(elementRef);
}
public void NeutralLossListTest()
{
TestSmallMolecules = false; // No concept of neutral loss for small molecules
var phosphoLossMod = new StaticMod("Phospho Loss", "S, T, Y", null, false, "HPO3",
LabelAtoms.None, RelativeRT.Matching, null, null, new[] { new FragmentLoss("H3PO4"), });
SrmDocument document = new SrmDocument(SrmSettingsList.GetDefault().ChangePeptideModifications(mods =>
mods.ChangeStaticModifications(new List <StaticMod>(mods.StaticModifications)
{
phosphoLossMod
})));
IdentityPath path = IdentityPath.ROOT;
SrmDocument docFasta = document.ImportFasta(new StringReader(TEXT_FASTA_YEAST_7), false, path, out path);
Assert.AreEqual(0, GetLossCount(docFasta, 1));
// Insert losses into the first transition group
var pathPeptide = docFasta.GetPathTo((int)SrmDocument.Level.Molecules, 0);
var nodePep = (PeptideDocNode)docFasta.FindNode(pathPeptide);
var nodeGroup = (TransitionGroupDocNode)nodePep.Children[0];
var listChildren = new List <DocNode>(nodeGroup.Children);
foreach (var nodeTran in nodeGroup.GetTransitions(docFasta.Settings,
nodePep.ExplicitMods, nodeGroup.PrecursorMz, null, null, null, false))
{
if (!nodeTran.HasLoss)
{
continue;
}
var tran = nodeTran.Transition;
int matchIndex = listChildren.IndexOf(node =>
Equals(tran, ((TransitionDocNode)node).Transition));
if (matchIndex == -1)
{
continue;
}
while (matchIndex < listChildren.Count &&
Equals(tran, ((TransitionDocNode)listChildren[matchIndex]).Transition))
{
matchIndex++;
}
listChildren.Insert(matchIndex, nodeTran);
}
var docLosses = (SrmDocument)docFasta.ReplaceChild(pathPeptide,
nodeGroup.ChangeChildren(listChildren));
int lossCount = GetLossCount(docLosses, 1);
Assert.IsTrue(lossCount > 0);
var docRoundTripped = AssertEx.RoundTripTransitionList(new ThermoMassListExporter(docLosses));
Assert.AreEqual(lossCount, GetLossCount(docRoundTripped, 1));
docRoundTripped = AssertEx.RoundTripTransitionList(new AgilentMassListExporter(docLosses));
Assert.AreEqual(lossCount, GetLossCount(docRoundTripped, 1));
}
private Annotations GetResultAnnotations(SrmDocument document, ResultRef resultRef)
{
var measuredResults = document.MeasuredResults;
if (measuredResults == null)
{
throw ElementNotFoundException(resultRef);
}
var nodeRef = (NodeRef)resultRef.Parent;
var identityPath = ToIdentityPath(nodeRef);
var docNode = document.FindNode(identityPath);
for (int replicateIndex = 0; replicateIndex < measuredResults.Chromatograms.Count; replicateIndex++)
{
var chromSet = measuredResults.Chromatograms[replicateIndex];
if (resultRef.Matches(chromSet))
{
var transitionGroup = docNode as TransitionGroupDocNode;
if (transitionGroup != null)
{
if (transitionGroup.Results == null || transitionGroup.Results.Count <= replicateIndex)
{
throw ElementNotFoundException(resultRef);
}
int i = IndexOfChromInfo(chromSet, (PrecursorResultRef)resultRef,
transitionGroup.Results[replicateIndex]);
if (i < 0)
{
throw ElementNotFoundException(resultRef);
}
return(transitionGroup.Results[replicateIndex][i].Annotations);
}
else
{
var transition = docNode as TransitionDocNode;
if (transition != null)
{
if (transition.Results == null || transition.Results.Count <= replicateIndex)
{
throw ElementNotFoundException(resultRef);
}
int i = IndexOfChromInfo(chromSet, (TransitionResultRef)resultRef,
transition.Results[replicateIndex]);
if (i < 0)
{
throw ElementNotFoundException(resultRef);
}
return(transition.Results[replicateIndex][i].Annotations);
}
else
{
throw AnnotationsNotSupported(resultRef);
}
}
}
}
throw ElementNotFoundException(resultRef);
}
public SrmDocument SetDocNodeAnnotations(SrmDocument document, NodeRef nodeRef, Annotations annotations)
{
var identityPath = ToIdentityPath(nodeRef);
var docNode = document.FindNode(identityPath);
docNode = docNode.ChangeAnnotations(annotations);
document = (SrmDocument)document.ReplaceChild(identityPath.Parent, docNode);
return(document);
}
private SrmDocument RemoveTransitions(SrmDocument document, params int[] indexes)
{
foreach (var i in indexes)
{
var pathToTran = document.GetPathTo((int)SrmDocument.Level.Transitions, i - 1); // Numbers are from the 1-based status bar
document = (SrmDocument)document.RemoveChild(pathToTran.Parent, document.FindNode(pathToTran));
}
return(document);
}
/// <summary>
/// Returns the string that MSstats code uses to identify a row of data in the MSstats Input report.
/// </summary>
private static string GetFeatureKey(SrmDocument document, IdentityPath identityPath)
{
PeptideGroupDocNode peptideGroup = (PeptideGroupDocNode)document.FindNode(identityPath.GetIdentity(0));
PeptideDocNode peptide = (PeptideDocNode)peptideGroup.FindNode(identityPath.GetIdentity(1));
TransitionGroupDocNode transitionGroup =
(TransitionGroupDocNode)peptide.FindNode(identityPath.GetIdentity(2));
TransitionDocNode transition = (TransitionDocNode)transitionGroup.FindNode(identityPath.GetIdentity(3));
return(peptide.ModifiedSequenceDisplay + '_' + transitionGroup.PrecursorCharge + '_' + GetFragmentIon(transition) +
'_' + transition.Transition.Charge);
}
private List <DocNode> GetDocNodes(IdentityPath identityPath, SrmDocument document)
{
var result = new List <DocNode>();
while (!identityPath.IsRoot)
{
result.Insert(0, document.FindNode(identityPath));
identityPath = identityPath.Parent;
}
return(result);
}
public SrmDocument ChangePeak(SrmDocument doc, SrmTreeNode nodePepTree, TransitionGroupDocNode nodeTranGroup, string nameSet, MsDataFileUri filePath)
{
if ((_retentionTime ?? StartTime) == null)
{
return(doc);
}
var groupPath = new IdentityPath(nodePepTree.Path, nodeTranGroup.Id);
doc = _retentionTime.HasValue
? doc.ChangePeak(groupPath, nameSet, filePath, null, _retentionTime.Value, UserSet.TRUE)
: doc.ChangePeak(groupPath, nameSet, filePath, null, StartTime, EndTime, UserSet.TRUE, null, false);
var activeTransitionGroup = (TransitionGroupDocNode)doc.FindNode(groupPath);
if (activeTransitionGroup.RelativeRT != RelativeRT.Matching)
{
return(doc);
}
var activeChromInfo = SkylineWindow.FindChromInfo(doc, activeTransitionGroup, nameSet, filePath);
var peptide = (PeptideDocNode)doc.FindNode(groupPath.Parent);
// See if there are any other transition groups that should have their peak bounds set to the same value
foreach (var tranGroup in peptide.TransitionGroups.Where(tranGroup => tranGroup.RelativeRT == RelativeRT.Matching))
{
var otherGroupPath = new IdentityPath(groupPath.Parent, tranGroup.TransitionGroup);
if (Equals(groupPath, otherGroupPath) || SkylineWindow.FindChromInfo(doc, tranGroup, nameSet, filePath) == null)
{
continue;
}
doc = doc.ChangePeak(otherGroupPath, nameSet, filePath, null,
activeChromInfo.StartRetentionTime, activeChromInfo.EndRetentionTime, UserSet.TRUE, activeChromInfo.Identified, false);
}
return(doc);
}
public SrmDocument SetResultAnnotations(SrmDocument document, ResultRef resultRef, Annotations annotations)
{
var measuredResults = document.MeasuredResults;
if (measuredResults == null)
{
throw ElementNotFoundException(resultRef);
}
var nodeRef = (NodeRef)resultRef.Parent;
var identityPath = ToIdentityPath(nodeRef);
var docNode = document.FindNode(identityPath);
for (int replicateIndex = 0; replicateIndex < measuredResults.Chromatograms.Count; replicateIndex++)
{
var chromSet = measuredResults.Chromatograms[replicateIndex];
if (resultRef.Matches(chromSet))
{
var transitionGroup = docNode as TransitionGroupDocNode;
if (transitionGroup != null)
{
var results = transitionGroup.Results.ToArray();
results[replicateIndex] = SetChromInfoAnnotations(chromSet, (PrecursorResultRef)resultRef,
results[replicateIndex], annotations);
docNode = ((TransitionGroupDocNode)docNode).ChangeResults(
new Results <TransitionGroupChromInfo>(results));
}
else
{
var transition = docNode as TransitionDocNode;
if (transition != null)
{
var results = transition.Results.ToArray();
results[replicateIndex] = SetChromInfoAnnotations(chromSet, (TransitionResultRef)resultRef,
results[replicateIndex], annotations);
docNode = ((TransitionDocNode)docNode).ChangeResults(
new Results <TransitionChromInfo>(results));
}
else
{
throw AnnotationsNotSupported(resultRef);
}
}
return((SrmDocument)document.ReplaceChild(identityPath.Parent, docNode));
}
}
throw ElementNotFoundException(resultRef);
}
public virtual NodeRef ChangeIdentityPath(SrmDocument document, IdentityPath identityPath)
{
if (Parent == null)
{
return(this);
}
var parentNode = (DocNodeParent)document.FindNode(identityPath.Parent);
int index = parentNode.FindNodeIndex(identityPath.Child);
if (index < 0)
{
throw new IdentityNotFoundException(identityPath.Child);
}
var parentRef = Parent.ChangeIdentityPath(document, identityPath.Parent);
return((NodeRef)
((NodeRef)ChangeParent(parentRef)).EnumerateSiblings(document).Skip(index).FirstOrDefault());
}
private SrmDocument SetExcludeStandard(SrmDocument document, IdentityPath peptideIdPath, int resultsIndex, bool exclude)
{
if (!document.Settings.HasResults)
{
return document;
}
var peptideDocNode = (PeptideDocNode) document.FindNode(peptideIdPath);
if (peptideDocNode == null)
{
return document;
}
if (resultsIndex < 0 || resultsIndex >= document.Settings.MeasuredResults.Chromatograms.Count)
{
return document;
}
bool wasExcluded = peptideDocNode.IsExcludeFromCalibration(resultsIndex);
return (SrmDocument) document.ReplaceChild(peptideIdPath.Parent,
peptideDocNode.ChangeExcludeFromCalibration(resultsIndex, !wasExcluded));
}
private IList <DataRowDetails> SumMs1Transitions(IList <DataRowDetails> dataRows)
{
var dataRowsByReplicateIndexAndTransitionGroup =
dataRows.ToLookup(row =>
new Tuple <int, IdentityPath>(row.ReplicateIndex,
row.IdentityPath.GetPathTo((int)SrmDocument.Level.TransitionGroups)));
var newDataRows = new List <DataRowDetails>();
foreach (var grouping in dataRowsByReplicateIndexAndTransitionGroup)
{
DataRowDetails ms1DataRow = null;
var transitionGroup = (TransitionGroupDocNode)SrmDocument.FindNode(grouping.Key.Item2);
foreach (var dataRow in grouping)
{
var transition = (TransitionDocNode)transitionGroup.FindNode(dataRow.IdentityPath.Child);
if (transition.IsMs1)
{
if (ms1DataRow == null)
{
ms1DataRow = new DataRowDetails()
{
IdentityPath = grouping.Key.Item2,
BioReplicate = dataRow.BioReplicate,
Control = dataRow.Control,
ReplicateIndex = dataRow.ReplicateIndex
};
}
ms1DataRow.Intensity += dataRow.Intensity;
ms1DataRow.Denominator += dataRow.Denominator;
}
else
{
newDataRows.Add(dataRow);
}
}
if (ms1DataRow != null)
{
newDataRows.Add(ms1DataRow);
}
}
return(newDataRows);
}
protected override SrmDocument RemovePeaks(SrmDocument document, IGrouping <IdentityPath, ResultFileKey> peaks)
{
var peptideDocNode = (PeptideDocNode)document.FindNode(peaks.Key);
foreach (var resultFileKey in peaks)
{
string replicateName;
MsDataFileUri filePath;
if (!GetReplicateName(document, resultFileKey, out replicateName, out filePath))
{
continue;
}
foreach (TransitionGroupDocNode transitionGroup in peptideDocNode.TransitionGroups)
{
var groupPath = new IdentityPath(peaks.Key, transitionGroup.Id);
document = RemovePrecursorPeak(document, groupPath, replicateName, filePath);
}
}
return(document);
}
/// <summary>
/// Modifies a document in response to the user clicking on a peak in the GraphChromatogram.
/// </summary>
private static SrmDocument PickPeak(SrmDocument document, PickedPeakEventArgs e)
{
document = document.ChangePeak(e.GroupPath, e.NameSet, e.FilePath, e.TransitionId, e.RetentionTime.MeasuredTime, UserSet.TRUE);
var activeTransitionGroup = (TransitionGroupDocNode) document.FindNode(e.GroupPath);
if (activeTransitionGroup.RelativeRT != RelativeRT.Matching)
{
return document;
}
var activeChromInfo = FindChromInfo(document, activeTransitionGroup, e.NameSet, e.FilePath);
var peptide = (PeptideDocNode) document.FindNode(e.GroupPath.Parent);
// See if there are any other transition groups that should have their peak bounds set to the same value
foreach (var transitionGroup in peptide.TransitionGroups)
{
if (transitionGroup.RelativeRT != RelativeRT.Matching)
{
continue;
}
var groupPath = new IdentityPath(e.GroupPath.Parent, transitionGroup.TransitionGroup);
if (Equals(groupPath, e.GroupPath))
{
continue;
}
var chromInfo = FindChromInfo(document, transitionGroup, e.NameSet, e.FilePath);
if (null == chromInfo)
{
continue;
}
document = document.ChangePeak(groupPath, e.NameSet, e.FilePath, null,
activeChromInfo.StartRetentionTime, activeChromInfo.EndRetentionTime, UserSet.TRUE, activeChromInfo.Identified, true);
}
return document;
}
public void MultiLabelExplicitSerialTest()
{
// Create a simple document and add two peptides
SrmDocument document = new SrmDocument(SrmSettingsList.GetDefault());
const string pepSequence1 = "QFVLSCVILR";
const string pepSequence2 = "DIEVYCDGAITTK";
var reader = new StringReader(string.Join("\n", new[] {">peptides1", pepSequence1, pepSequence2}));
IdentityPath path;
document = document.ImportFasta(reader, true, IdentityPath.ROOT, out path);
Assert.AreEqual(2, document.PeptideCount);
// Add some modifications in two new label types
var modCarb = new StaticMod("Carbamidomethyl Cysteine", "C", null, "C2H3ON");
var modOther = new StaticMod("Another Cysteine", "C", null, "CO8N2");
var staticMods = new[] {modCarb, modOther};
var mod15N = new StaticMod("All 15N", null, null, null, LabelAtoms.N15, null, null);
var modK13C = new StaticMod("13C K", "K", ModTerminus.C, null, LabelAtoms.C13, null, null);
var modR13C = new StaticMod("13C R", "R", ModTerminus.C, null, LabelAtoms.C13, null, null);
var modV13C = new StaticMod("Heavy V", "V", null, null, LabelAtoms.C13 | LabelAtoms.N15, null, null);
var heavyMods = new[] { mod15N, modK13C, modR13C, modV13C };
var labelTypeAA = new IsotopeLabelType("heavy AA", IsotopeLabelType.FirstHeavy);
var labelTypeAll = new IsotopeLabelType("heavy All", IsotopeLabelType.FirstHeavy + 1);
var settings = document.Settings;
settings = settings.ChangePeptideModifications(mods =>
new PeptideModifications(mods.StaticModifications,
new[]
{
new TypedModifications(labelTypeAA, new[] {modK13C, modR13C}),
new TypedModifications(labelTypeAll, new[] {mod15N})
}));
document = document.ChangeSettings(settings);
Assert.AreEqual(6, document.PeptideTransitionGroupCount);
// Add modifications to light and heavy AA in the first peptide
path = document.GetPathTo((int) SrmDocument.Level.Molecules, 0);
var nodePepMod = (PeptideDocNode) document.FindNode(path);
var explicitMod = new ExplicitMods(nodePepMod.Peptide,
new[] {new ExplicitMod(pepSequence1.IndexOf('C'), modOther)},
new[] {new TypedExplicitModifications(nodePepMod.Peptide, labelTypeAA, new ExplicitMod[0])});
document = document.ChangePeptideMods(path, explicitMod, staticMods, heavyMods);
Assert.AreEqual(5, document.PeptideTransitionGroupCount);
// Add a modification to heavy All in the second peptide
path = document.GetPathTo((int)SrmDocument.Level.Molecules, 1);
nodePepMod = (PeptideDocNode)document.FindNode(path);
explicitMod = new ExplicitMods(nodePepMod.Peptide, null,
new[] { new TypedExplicitModifications(nodePepMod.Peptide, labelTypeAll,
new[] {new ExplicitMod(pepSequence2.IndexOf('V'), modV13C)}) });
document = document.ChangePeptideMods(path, explicitMod, staticMods, heavyMods);
Assert.AreEqual(5, document.PeptideTransitionGroupCount);
AssertEx.Serializable(document, 3, AssertEx.DocumentCloned);
}
public override void UpdateGraph(bool selectionChanged)
{
CurveList.Clear();
GraphObjList.Clear();
SrmDocument document = GraphSummary.DocumentUIContainer.DocumentUI;
var selectedTreeNode = GraphSummary.StateProvider.SelectedNode as SrmTreeNode;
if (selectedTreeNode == null || document.FindNode(selectedTreeNode.Path) == null)
{
Title.Text = Helpers.PeptideToMoleculeTextMapper.Translate(Resources.MassErrorReplicateGraphPane_UpdateGraph_Select_a_peptide_to_see_the_mass_error_graph, document.DocumentType);
EmptyGraph(document);
return;
}
if (!document.Settings.HasResults)
{
Title.Text = Resources.AreaReplicateGraphPane_UpdateGraph_No_results_available;
EmptyGraph(document);
return;
}
DisplayTypeChrom displayType;
if (Equals(PaneKey, PaneKey.PRECURSORS))
{
displayType = DisplayTypeChrom.precursors;
}
else if (Equals(PaneKey, PaneKey.PRODUCTS))
{
displayType = DisplayTypeChrom.products;
}
else
{
displayType = GraphChromatogram.GetDisplayType(document, selectedTreeNode);
}
Title.Text = null;
var aggregateOp = GraphValues.AggregateOp.FromCurrentSettings();
YAxis.Title.Text = aggregateOp.Cv
? aggregateOp.AnnotateTitle(Resources.MassErrorReplicateGraphPane_UpdateGraph_Mass_Error_No_Ppm)
: Resources.MassErrorReplicateGraphPane_UpdateGraph_Mass_Error;
DocNode selectedNode = selectedTreeNode.Model;
DocNode parentNode = selectedNode;
IdentityPath identityPath = selectedTreeNode.Path;
// If the selected tree node is a transition, then its siblings are displayed.
if (selectedTreeNode is TransitionTreeNode)
{
if (displayType != DisplayTypeChrom.single)
{
SrmTreeNode parentTreeNode = selectedTreeNode.SrmParent;
parentNode = parentTreeNode.Model;
identityPath = parentTreeNode.Path;
}
}
// If the selected node is a peptide with one child, then show the children,
// unless chromatogram display type is total
else if (selectedTreeNode is PeptideTreeNode)
{
var children = ((PeptideDocNode)selectedNode).TransitionGroups
.Where(PaneKey.IncludesTransitionGroup)
.ToArray();
if (children.Length == 1 && displayType != DisplayTypeChrom.total)
{
selectedNode = parentNode = children[0];
identityPath = new IdentityPath(identityPath, parentNode.Id);
}
}
else if (!(selectedTreeNode is TransitionGroupTreeNode))
{
Title.Text = Helpers.PeptideToMoleculeTextMapper.Translate(Resources.MassErrorReplicateGraphPane_UpdateGraph_Select_a_peptide_to_see_the_mass_error_graph, document.DocumentType);
EmptyGraph(document);
CanShowMassErrorLegend = false;
return;
}
// If a precursor is going to be displayed with display type single
if (parentNode is TransitionGroupDocNode && displayType == DisplayTypeChrom.single)
{
// If no optimization data, then show all the transitions
displayType = DisplayTypeChrom.all;
}
var replicateGroupOp = ReplicateGroupOp.FromCurrentSettings(document.Settings);
GraphData graphData = new MassErrorGraphData(document,
identityPath,
displayType,
replicateGroupOp,
PaneKey);
CanShowMassErrorLegend = graphData.DocNodes.Count != 0;
InitFromData(graphData);
int selectedReplicateIndex = SelectedIndex;
double minRetentionTime = double.MaxValue;
double maxRetentionTime = double.MinValue;
int iColor = 0, iCharge = -1;
var charge = Adduct.EMPTY;
int countLabelTypes = document.Settings.PeptideSettings.Modifications.CountLabelTypes;
int colorOffset = 0;
var transitionGroupDocNode = parentNode as TransitionGroupDocNode;
if (transitionGroupDocNode != null && displayType == DisplayTypeChrom.products)
{
// If we are only displaying product ions, we want to use an offset in the colors array
// so that we do not re-use colors that would be used for any precursor ions.
colorOffset =
GraphChromatogram.GetDisplayTransitions(transitionGroupDocNode, DisplayTypeChrom.precursors).Count();
}
for (int i = 0; i < graphData.DocNodes.Count; i++)
{
var docNode = graphData.DocNodes[i];
var pointPairLists = graphData.PointPairLists[i];
int numSteps = pointPairLists.Count / 2;
for (int iStep = 0; iStep < pointPairLists.Count; iStep++)
{
int step = iStep - numSteps;
var pointPairList = pointPairLists[iStep];
Color color;
// ReSharper disable ExpressionIsAlwaysNull
var nodeGroup = docNode as TransitionGroupDocNode;
if (parentNode is PeptideDocNode)
{
int iColorGroup = GetColorIndex(nodeGroup, countLabelTypes, ref charge, ref iCharge);
color = COLORS_GROUPS[iColorGroup % COLORS_GROUPS.Count];
}
else if (displayType == DisplayTypeChrom.total)
{
color = COLORS_GROUPS[iColor % COLORS_GROUPS.Count];
}
else if (docNode.Equals(selectedNode) && step == 0)
{
color = ChromGraphItem.ColorSelected;
}
else
{
color = COLORS_TRANSITION[(iColor + colorOffset) % COLORS_TRANSITION.Count];
}
// ReSharper restore ExpressionIsAlwaysNull
iColor++;
string label = graphData.DocNodeLabels[i];
if (step != 0)
{
label = string.Format(Resources.RTReplicateGraphPane_UpdateGraph_Step__0__, step);
}
BarItem curveItem = new MeanErrorBarItem(label, pointPairList, color, Color.Black);
if (selectedReplicateIndex != -1 && selectedReplicateIndex < pointPairList.Count)
{
PointPair pointPair = pointPairList[selectedReplicateIndex];
if (!pointPair.IsInvalid)
{
minRetentionTime = Math.Min(minRetentionTime, pointPair.Y);
maxRetentionTime = Math.Max(maxRetentionTime, pointPair.Y);
}
}
curveItem.Bar.Border.IsVisible = false;
curveItem.Bar.Fill.Brush = new SolidBrush(color);
curveItem.Tag = new IdentityPath(identityPath, docNode.Id);
CurveList.Add(curveItem);
}
}
// Draw a box around the currently selected replicate
if (ShowSelection && minRetentionTime != double.MaxValue)
{
maxRetentionTime = Math.Max(maxRetentionTime, 0);
minRetentionTime = Math.Min(minRetentionTime, 0);
GraphObjList.Add(new BoxObj(selectedReplicateIndex + .5, maxRetentionTime, 1,
maxRetentionTime - minRetentionTime, Color.Black, Color.Empty)
{
IsClippedToChartRect = true,
});
}
XAxis.Scale.MinAuto = XAxis.Scale.MaxAuto = selectionChanged;
YAxis.Scale.MinAuto = YAxis.Scale.MaxAuto = true;
if (Settings.Default.MinMassError != 0)
{
YAxis.Scale.Min = Settings.Default.MinMassError;
}
if (Settings.Default.MaxMassError != 0)
{
YAxis.Scale.Max = Settings.Default.MaxMassError;
}
Legend.IsVisible = Settings.Default.ShowMassErrorLegend;
AxisChange();
}
/// <summary>
/// Modifies a document in response to a user's mouse dragging on a GraphChromatogram.
/// </summary>
private static SrmDocument ChangePeakBounds(SrmDocument document, IEnumerable<ChangedPeakBoundsEventArgs> changes)
{
var changedGroupIds = new HashSet<IdentityPath>();
var peptideChanges = new Dictionary<IdentityPath, ChangedPeakBoundsEventArgs>();
foreach (var change in changes)
{
document = document.ChangePeak(change.GroupPath, change.NameSet, change.FilePath, change.Transition,
change.StartTime.MeasuredTime, change.EndTime.MeasuredTime, UserSet.TRUE, change.Identified, false);
changedGroupIds.Add(change.GroupPath);
if (!peptideChanges.ContainsKey(change.GroupPath.Parent)) {
var transitionGroup = (TransitionGroupDocNode) document.FindNode(change.GroupPath);
if (transitionGroup.RelativeRT == RelativeRT.Matching)
{
peptideChanges.Add(change.GroupPath.Parent, change);
}
}
}
// See if there are any other TransitionGroups that also have RelativeRT matching,
// and set their peak boundaries to the same.
foreach (var entry in peptideChanges)
{
var peptide = (PeptideDocNode) document.FindNode(entry.Key);
var change = entry.Value;
foreach (var transitionGroup in peptide.TransitionGroups)
{
if (transitionGroup.RelativeRT != RelativeRT.Matching)
{
continue;
}
var groupId = new IdentityPath(entry.Key, transitionGroup.TransitionGroup);
if (changedGroupIds.Contains(groupId))
{
continue;
}
if (null == FindChromInfo(document, transitionGroup, change.NameSet, change.FilePath))
{
continue;
}
document = document.ChangePeak(groupId, change.NameSet, change.FilePath, null,
change.StartTime.MeasuredTime, change.EndTime.MeasuredTime, UserSet.TRUE, change.Identified, true);
}
}
return document;
}
public void ImportFastaTest()
{
SrmDocument document = new SrmDocument(SrmSettingsList.GetDefault0_6());
IdentityPath path = IdentityPath.ROOT;
SrmDocument docFasta = document.ImportFasta(new StringReader(ExampleText.TEXT_FASTA_YEAST), false, path, out path);
AssertEx.IsDocumentState(docFasta, 1, 2, 98, 311);
Assert.AreEqual("YAL001C", ((PeptideGroupDocNode)docFasta.Children[0]).Name);
Assert.AreEqual("YAL002W", ((PeptideGroupDocNode)docFasta.Children[1]).Name);
Assert.AreEqual(1, path.Length);
Assert.IsInstanceOfType(path.GetIdentity(0), typeof(FastaSequence));
Assert.AreEqual("YAL001C", ((FastaSequence)path.GetIdentity(0)).Name);
int maxMz = docFasta.Settings.TransitionSettings.Instrument.MaxMz - 120;
foreach (PeptideGroupDocNode nodeGroup in docFasta.Children)
{
Assert.IsInstanceOfType(nodeGroup.Id, typeof(FastaSequence));
int lastEnd = docFasta.Settings.PeptideSettings.Filter.ExcludeNTermAAs - 1;
foreach (PeptideDocNode nodePeptide in nodeGroup.Children)
{
Peptide peptide = nodePeptide.Peptide;
char prev = peptide.PrevAA;
if (prev != 'K' && prev != 'R')
{
Assert.Fail("Unexpected preceding cleavage at {0}", prev);
}
string seq = peptide.Sequence;
char last = seq[seq.Length - 1];
if (last != 'K' && last != 'R' && peptide.NextAA != '-')
{
Assert.Fail("Unexpected cleavage at {0}", last);
}
Assert.IsNotNull(peptide.Begin);
Assert.IsNotNull(peptide.End);
// Make sure peptides are ordered, and not overlapping
if (peptide.Begin.Value < lastEnd)
{
Assert.Fail("Begin {0} less than last end {1}.", peptide.Begin.Value, lastEnd);
}
lastEnd = peptide.End.Value;
IList <DocNode> nodesTrans = ((DocNodeParent)nodePeptide.Children[0]).Children;
int trans = nodesTrans.Count;
if (trans < 3)
{
// Might have been cut off by the instrument limit.
if ((trans == 0 && ((TransitionGroupDocNode)nodePeptide.Children[0]).PrecursorMz < maxMz) ||
(trans > 0 && ((TransitionDocNode)nodesTrans[0]).Mz < maxMz))
{
Assert.Fail("Found {0} transitions, expecting 3.", trans);
}
}
// Might have extra proline transitions
else if (trans > 3 && peptide.Sequence.IndexOf('P') == -1)
{
Assert.Fail("Found {0} transitions, expecting 3.", trans);
}
// Make sure transitions are ordered correctly
IonType lastType = IonType.a;
int lastOffset = -1;
foreach (TransitionDocNode nodeTran in nodesTrans)
{
Transition transition = nodeTran.Transition;
if (lastType == transition.IonType)
{
Assert.IsTrue(transition.CleavageOffset > lastOffset);
}
else
{
Assert.IsTrue(((int)transition.IonType) > ((int)lastType));
}
lastType = transition.IonType;
lastOffset = transition.CleavageOffset;
}
}
}
// Make sure old document is unmodified.
Assert.AreEqual(0, document.RevisionIndex);
Assert.AreEqual(0, document.PeptideTransitionCount);
// Re-paste of fasta should have no impact.
// path = IdentityPath.ROOT; use null as substitute for Root
SrmDocument docFasta2 = docFasta.ImportFasta(new StringReader(ExampleText.TEXT_FASTA_YEAST), false, null, out path);
// Returns the original document to avoid adding undo record in running app
Assert.AreSame(docFasta, docFasta2);
Assert.IsNull(path);
// Discard double-insert document, and add peptides list into previous document
path = IdentityPath.ROOT;
SrmDocument docPeptides = docFasta.ImportFasta(new StringReader(TEXT_BOVINE_PEPTIDES1), true, path, out path);
AssertEx.IsDocumentState(docPeptides, 2, 3, 111, 352);
Assert.AreEqual(1, path.Length);
Assert.IsNotInstanceOfType(path.GetIdentity(0), typeof(FastaSequence));
Assert.AreEqual("Peptides1", ((PeptideGroupDocNode)docPeptides.FindNode(path)).Name);
PeptideGroupDocNode nodePepList = (PeptideGroupDocNode)docPeptides.Children[2];
Assert.IsNotInstanceOfType(nodePepList.Id, typeof(FastaSequence));
// Make sure other two nodes are unchanged
Assert.AreSame(docFasta.Children[0], docPeptides.Children[0]);
Assert.AreSame(docFasta.Children[1], docPeptides.Children[1]);
foreach (PeptideDocNode nodePeptide in nodePepList.Children)
{
char prev = nodePeptide.Peptide.PrevAA;
char next = nodePeptide.Peptide.NextAA;
if (prev != 'X' || next != 'X')
{
Assert.Fail("Expected amino acids X, but found {0} or {1}", prev, next);
}
string seq = nodePeptide.Peptide.Sequence;
char last = seq[seq.Length - 1];
// Just because they are tryptic peptides in the list
if (last != 'K' && last != 'R' && nodePeptide.Peptide.NextAA != '-')
{
Assert.Fail("Unexpected cleavage at {0}", last);
}
Assert.IsNull(nodePeptide.Peptide.Begin);
Assert.IsNull(nodePeptide.Peptide.End);
IList <DocNode> nodesTrans = ((DocNodeParent)nodePeptide.Children[0]).Children;
int trans = nodesTrans.Count;
if (trans < 3)
{
// Might have been cut off by the instrument limit.
if ((trans == 0 && ((TransitionGroupDocNode)nodePeptide.Children[0]).PrecursorMz < maxMz) ||
(trans > 0 && ((TransitionDocNode)nodesTrans[0]).Mz < maxMz))
{
Assert.Fail("Found {0} transitions, expecting 3.", trans);
}
}
// Might have extra proline transitions
else if (trans > 3 && nodePeptide.Peptide.Sequence.IndexOf('P') == -1)
{
Assert.Fail("Found {0} transitions, expecting 3.", trans);
}
}
// Make sure old documents are unmodified.
AssertEx.IsDocumentState(document, 0, 0, 0, 0);
AssertEx.IsDocumentState(docFasta, 1, 2, 98, 311);
AssertEx.IsDocumentState(docPeptides, 2, 3, 111, 352);
// Add peptides in all possible locations.
// 1. Root (already done)
// 1. Before another group
path = docPeptides.GetPathTo(0);
SrmDocument docPeptides2 = docPeptides.ImportFasta(new StringReader(TEXT_BOVINE_PEPTIDES1), true, path, out path);
AssertEx.IsDocumentState(docPeptides2, 3, 4, 124, 393);
Assert.IsNotInstanceOfType(docPeptides2.Children[0].Id, typeof(FastaSequence));
Assert.AreEqual(docPeptides2.Children[0].Id, path.GetIdentity(0));
Assert.IsInstanceOfType(docPeptides2.Children[1].Id, typeof(FastaSequence));
// Make sure previously existing groups are unchanged
Assert.AreSame(docPeptides.Children[0], docPeptides2.Children[1]);
Assert.AreSame(docPeptides.Children[1], docPeptides2.Children[2]);
Assert.AreSame(docPeptides.Children[2], docPeptides2.Children[3]);
// 2. Inside a FASTA group
path = docPeptides2.GetPathTo((int)SrmDocument.Level.Transitions, 100);
SrmDocument docPeptides3 = docPeptides2.ImportFasta(new StringReader(TEXT_BOVINE_PEPTIDES1), true, path, out path);
AssertEx.IsDocumentState(docPeptides3, 4, 5, 137, 434);
Assert.AreEqual(2, docPeptides3.FindNodeIndex(path));
// Make sure previously existing groups are unchanged
Assert.AreSame(docPeptides2.Children[1], docPeptides3.Children[1]);
Assert.AreSame(docPeptides2.Children[2], docPeptides3.Children[3]);
// 3. To a peptide list
// a. Same peptides
path = docPeptides2.GetPathTo(0);
docPeptides3 = docPeptides2.ImportFasta(new StringReader(TEXT_BOVINE_PEPTIDES1), true, path, out path);
// No longer filter repeated peptides, because they are useful for explicit modifictations.
Assert.AreNotSame(docPeptides2, docPeptides3);
Assert.IsNotNull(path);
// b. Different paptides
path = docPeptides2.GetPathTo(0);
IdentityPath pathFirstPep = docPeptides3.GetPathTo((int)SrmDocument.Level.Molecules, 0);
docPeptides3 = docPeptides2.ImportFasta(new StringReader(TEXT_BOVINE_PEPTIDES2), true, path, out path);
AssertEx.IsDocumentState(docPeptides3, 4, 4, 140, 448);
Assert.AreSame(docPeptides2.Children[0].Id, docPeptides3.Children[0].Id);
Assert.AreNotSame(docPeptides2.Children[0], docPeptides3.Children[0]);
Assert.AreEqual("LVTDLTK", ((PeptideDocNode)docPeptides3.FindNode(path)).Peptide.Sequence);
int index = docPeptides3.FindNodeIndex(path);
IdentityPath pathPreceding = docPeptides3.GetPathTo(path.Depth, index - 1);
Assert.AreEqual("IVGYLDEEGVLDQNR", ((PeptideDocNode)docPeptides3.FindNode(pathPreceding)).Peptide.Sequence);
Assert.AreEqual(0, docPeptides3.FindNodeIndex(pathFirstPep));
// 4. At a peptide in a peptide list
path = docPeptides2.GetPathTo((int)SrmDocument.Level.Molecules, 0);
docPeptides3 = docPeptides2.ImportFasta(new StringReader(TEXT_BOVINE_PEPTIDES2), true, path, out path);
AssertEx.IsDocumentState(docPeptides3, 4, 4, 140, 448);
Assert.AreSame(docPeptides2.Children[0].Id, docPeptides3.Children[0].Id);
Assert.AreNotSame(docPeptides2.Children[0], docPeptides3.Children[0]);
Assert.AreEqual(0, docPeptides3.FindNodeIndex(path));
Assert.AreEqual(16, docPeptides3.FindNodeIndex(pathFirstPep));
// 5. Inside a peptide in a peptide list
path = docPeptides2.GetPathTo((int)SrmDocument.Level.Transitions, 0);
docPeptides3 = docPeptides2.ImportFasta(new StringReader(TEXT_BOVINE_PEPTIDES2), true, path, out path);
AssertEx.IsDocumentState(docPeptides3, 4, 4, 140, 448);
Assert.AreSame(docPeptides2.Children[0].Id, docPeptides3.Children[0].Id);
Assert.AreNotSame(docPeptides2.Children[0], docPeptides3.Children[0]);
Assert.AreEqual(1, docPeptides3.FindNodeIndex(path));
Assert.AreEqual(0, docPeptides3.FindNodeIndex(pathFirstPep));
}
public static Annotations MergeAnnotations(SrmDocument document, IEnumerable<IdentityPath> selPaths,
out AnnotationDef.AnnotationTargetSet annotationTarget)
{
annotationTarget = AnnotationDef.AnnotationTargetSet.EMPTY;
// If the nodes have matching text, colors, or annotations, then we should display these values
// in the EditNodeDlg. Otherwise, we should not display any value for that variable.
bool matchingText = true;
bool matchingColors = true;
bool isFirstSelNode = true;
bool allEmpty = true;
// These are the default values we want for the annotations, if the node(s) do not already have
// annotations, or if the annotations do not match.
string text = null;
int colorIndex = -1;
var dictMatchingAnnotations = new Dictionary<string, string>();
// Find what all nodes have in common as far as note, annotations, and color.
foreach (IdentityPath selPath in selPaths)
{
if(Equals(selPath.Child, SequenceTree.NODE_INSERT_ID))
continue;
var nodeDoc = document.FindNode(selPath);
var nodeAnnotations = nodeDoc.Annotations;
var dictNodeAnnotations = nodeAnnotations.ListAnnotations()
.ToDictionary(nodeAnnotation => nodeAnnotation.Key,
nodeAnnotation => nodeAnnotation.Value);
// If this is the first iteration, use the value for this node to start matching.
if (isFirstSelNode)
{
foreach (KeyValuePair<string, string> annotation in dictNodeAnnotations)
{
dictMatchingAnnotations.Add(annotation.Key, annotation.Value);
}
text = nodeAnnotations.Note;
colorIndex = nodeAnnotations.ColorIndex;
isFirstSelNode = false;
}
foreach (string key in dictMatchingAnnotations.Keys.ToArray())
{
string value;
// If the list of annotations we are building for the dialog contains this key,
// check that the values are the same, otherwise the value for this annotation needs
// to be null for the dialog.
if (!dictNodeAnnotations.TryGetValue(key, out value) || !Equals(dictMatchingAnnotations[key], value))
dictMatchingAnnotations.Remove(key);
}
matchingText = matchingText && nodeAnnotations.Note != null && Equals(text, nodeAnnotations.Note);
matchingColors = matchingColors
&& !nodeAnnotations.IsEmpty
&& nodeAnnotations.ColorIndex != -1
&& Equals(colorIndex, nodeAnnotations.ColorIndex);
allEmpty = allEmpty && nodeAnnotations.IsEmpty;
// Update annotation target to include this type of node.
annotationTarget = annotationTarget.Union(nodeDoc.AnnotationTarget);
}
if (!matchingText)
text = string.Empty;
if (allEmpty)
colorIndex = Settings.Default.AnnotationColor;
else if (!matchingColors)
colorIndex = -1;
return new Annotations(text, dictMatchingAnnotations, colorIndex);
}
public void DoThermoRatioTest(RefinementSettings.ConvertToSmallMoleculesMode smallMoleculesTestMode)
{
TestSmallMolecules = false; // We do this explicitly
var testFilesDir = new TestFilesDir(TestContext, ZIP_FILE);
string docPath;
SrmDocument doc = InitThermoDocument(testFilesDir, out docPath);
SrmSettings settings = doc.Settings.ChangePeptideModifications(mods =>
mods.ChangeInternalStandardTypes(new[] { IsotopeLabelType.light }));
doc = doc.ChangeSettings(settings);
if (smallMoleculesTestMode != RefinementSettings.ConvertToSmallMoleculesMode.none)
{
var docOrig = doc;
var refine = new RefinementSettings();
doc = refine.ConvertToSmallMolecules(doc, smallMoleculesTestMode);
// This is our first example of a converted label doc - check roundtripping
AssertEx.ConvertedSmallMoleculeDocumentIsSimilar(docOrig, doc);
AssertEx.Serializable(doc);
}
var docContainer = new ResultsTestDocumentContainer(doc, docPath);
string extRaw = ExtensionTestContext.ExtThermoRaw;
var listChromatograms = new List <ChromatogramSet>
{
new ChromatogramSet("rep03", new[]
{
MsDataFileUri.Parse(testFilesDir.GetTestPath(
"Site20_STUDY9P_PHASEII_QC_03" + extRaw))
}),
new ChromatogramSet("rep05", new[]
{
MsDataFileUri.Parse(testFilesDir.GetTestPath(
"Site20_STUDY9P_PHASEII_QC_05" + extRaw))
})
};
var docResults = doc.ChangeMeasuredResults(new MeasuredResults(listChromatograms));
Assert.IsTrue(docContainer.SetDocument(docResults, doc, true));
docContainer.AssertComplete();
docResults = docContainer.Document;
// Make sure all groups have at least 5 transitions (of 6) with ratios
int ratioGroupMissingCount = 0;
foreach (var nodeGroup in docResults.MoleculeTransitionGroups)
{
if (nodeGroup.TransitionGroup.LabelType.IsLight)
{
foreach (var result in nodeGroup.Results)
{
Assert.IsFalse(result[0].Ratio.HasValue, "Light group found with a ratio");
}
foreach (TransitionDocNode nodeTran in nodeGroup.Children)
{
foreach (var resultTran in nodeTran.Results)
{
Assert.IsFalse(resultTran[0].Ratio.HasValue, "Light transition found with a ratio");
}
}
}
else
{
bool missingRatio = false;
foreach (ChromInfoList <TransitionGroupChromInfo> chromInfoList in nodeGroup.Results)
{
var ratioHeavy = chromInfoList[0].Ratio;
if (!ratioHeavy.HasValue)
{
missingRatio = true;
}
}
int ratioCount1 = 0;
int ratioCount2 = 0;
foreach (TransitionDocNode nodeTranHeavy in nodeGroup.Children)
{
float?ratioHeavy = nodeTranHeavy.Results[0][0].Ratio;
if (ratioHeavy.HasValue)
{
Assert.IsFalse(float.IsNaN(ratioHeavy.Value) || float.IsInfinity(ratioHeavy.Value));
ratioCount1++;
}
ratioHeavy = nodeTranHeavy.Results[1][0].Ratio;
if (ratioHeavy.HasValue)
{
Assert.IsFalse(float.IsNaN(ratioHeavy.Value) || float.IsInfinity(ratioHeavy.Value));
ratioCount2++;
}
}
Assert.AreEqual(3, ratioCount1);
if (ratioCount2 < 2)
{
ratioGroupMissingCount++;
}
else
{
Assert.IsFalse(missingRatio, "Precursor missing ratio when transitions have ratios");
}
}
}
// 3 groups with less than 2 transition ratios
Assert.AreEqual(3, ratioGroupMissingCount);
// Remove the first light transition, checking that this removes the ratio
// from the corresponding heavy transition, but not the entire group, until
// after all light transitions have been removed.
IdentityPath pathFirstPep = docResults.GetPathTo((int)SrmDocument.Level.Molecules, 0);
var nodePep = (PeptideDocNode)docResults.FindNode(pathFirstPep);
Assert.AreEqual(2, nodePep.Children.Count);
var nodeGroupLight = (TransitionGroupDocNode)nodePep.Children[0];
IdentityPath pathGroupLight = new IdentityPath(pathFirstPep, nodeGroupLight.TransitionGroup);
Assert.IsNull(nodeGroupLight.Results[0][0].Ratio, "Light group has ratio");
var nodeGroupHeavy = (TransitionGroupDocNode)nodePep.Children[1];
IdentityPath pathGroupHeavy = new IdentityPath(pathFirstPep, nodeGroupHeavy.TransitionGroup);
float? ratioStart = nodeGroupHeavy.Results[0][0].Ratio;
Assert.IsTrue(ratioStart.HasValue, "No starting heavy group ratio");
var expectedValues = new[] { 1.403414, 1.38697791, 1.34598482 };
for (int i = 0; i < 3; i++)
{
var pathLight = docResults.GetPathTo((int)SrmDocument.Level.Transitions, 0);
var pathHeavy = docResults.GetPathTo((int)SrmDocument.Level.Transitions, 3);
TransitionDocNode nodeTran = (TransitionDocNode)docResults.FindNode(pathHeavy);
float? ratioTran = nodeTran.Results[0][0].Ratio;
Assert.IsTrue(ratioTran.HasValue, "Expected transition ratio not found");
Assert.AreEqual(ratioTran.Value, expectedValues[i], 1.0e-5);
docResults = (SrmDocument)docResults.RemoveChild(pathLight.Parent, docResults.FindNode(pathLight));
nodeTran = (TransitionDocNode)docResults.FindNode(pathHeavy);
Assert.IsFalse(nodeTran.Results[0][0].Ratio.HasValue, "Unexpected transiton ratio found");
Assert.AreEqual(pathGroupHeavy, pathHeavy.Parent, "Transition found outside expected group");
// nodePep = (PeptideDocNode) docResults.FindNode(pathFirstPep);
nodeGroupHeavy = (TransitionGroupDocNode)docResults.FindNode(pathGroupHeavy);
// Assert.AreEqual(nodePep.Results[0][0].RatioToStandard, nodeGroupHeavy.Results[0][0].Ratio,
// "Peptide and group ratios not equal");
if (i < 2)
{
float?ratioGroup = nodeGroupHeavy.Results[0][0].Ratio;
Assert.IsTrue(ratioGroup.HasValue, "Group ratio removed with transition ratios");
Assert.AreEqual(ratioStart.Value, ratioGroup.Value, 0.1,
"Unexpected group ratio change by more than 0.1");
}
else
{
Assert.IsFalse(nodeGroupHeavy.Results[0][0].Ratio.HasValue,
"Group ratio still present with no transition ratios");
}
}
bool asSmallMolecules = (smallMoleculesTestMode != RefinementSettings.ConvertToSmallMoleculesMode.none);
if (!asSmallMolecules) // GetTransitions() doesn't work the same way for small molecules - it only lists existing ones
{
bool firstAdd = true;
var nodeGroupLightOrig = (TransitionGroupDocNode)doc.FindNode(pathGroupLight);
DocNode[] lightChildrenOrig = nodeGroupLightOrig.Children.ToArray();
foreach (var nodeTran in nodeGroupLightOrig.GetTransitions(docResults.Settings,
null, nodeGroupLightOrig.PrecursorMz, null, null, null, false))
{
var transition = nodeTran.Transition;
if (!firstAdd && lightChildrenOrig.IndexOf(node => Equals(node.Id, transition)) == -1)
{
continue;
}
// Add the first transition, and then the original transitions
docResults = (SrmDocument)docResults.Add(pathGroupLight, nodeTran);
nodeGroupHeavy = (TransitionGroupDocNode)docResults.FindNode(pathGroupHeavy);
if (firstAdd)
{
Assert.IsNull(nodeGroupHeavy.Results[0][0].Ratio, "Unexpected heavy ratio found");
}
else
{
Assert.IsNotNull(nodeGroupHeavy.Results[0][0].Ratio,
"Heavy ratio null after adding light children");
}
firstAdd = false;
}
Assert.AreEqual(ratioStart, nodeGroupHeavy.Results[0][0].Ratio);
}
// Release file handles
docContainer.Release();
testFilesDir.Dispose();
}
public SrmDocument ChangePeak(SrmDocument doc, SrmTreeNode nodePepTree, TransitionGroupDocNode nodeTranGroup, string nameSet, MsDataFileUri filePath)
{
if ((_retentionTime ?? StartTime) == null)
return doc;
var groupPath = new IdentityPath(nodePepTree.Path, nodeTranGroup.Id);
doc = _retentionTime.HasValue
? doc.ChangePeak(groupPath, nameSet, filePath, null, _retentionTime.Value, UserSet.TRUE)
: doc.ChangePeak(groupPath, nameSet, filePath, null, StartTime, EndTime, UserSet.TRUE, null, false);
var activeTransitionGroup = (TransitionGroupDocNode) doc.FindNode(groupPath);
if (activeTransitionGroup.RelativeRT != RelativeRT.Matching)
return doc;
var activeChromInfo = SkylineWindow.FindChromInfo(doc, activeTransitionGroup, nameSet, filePath);
var peptide = (PeptideDocNode) doc.FindNode(groupPath.Parent);
// See if there are any other transition groups that should have their peak bounds set to the same value
foreach (var tranGroup in peptide.TransitionGroups.Where(tranGroup => tranGroup.RelativeRT == RelativeRT.Matching))
{
var otherGroupPath = new IdentityPath(groupPath.Parent, tranGroup.TransitionGroup);
if (Equals(groupPath, otherGroupPath) || SkylineWindow.FindChromInfo(doc, tranGroup, nameSet, filePath) == null)
continue;
doc = doc.ChangePeak(otherGroupPath, nameSet, filePath, null,
activeChromInfo.StartRetentionTime, activeChromInfo.EndRetentionTime, UserSet.TRUE, activeChromInfo.Identified, false);
}
return doc;
}
public override void UpdateGraph(bool selectionChanged)
{
SrmDocument document = GraphSummary.DocumentUIContainer.DocumentUI;
var results = document.Settings.MeasuredResults;
bool resultsAvailable = results != null;
Clear();
if (!resultsAvailable)
{
Title.Text = Resources.RTReplicateGraphPane_UpdateGraph_No_results_available;
EmptyGraph(document);
return;
}
var selectedTreeNode = GraphSummary.StateProvider.SelectedNode as SrmTreeNode ??
GraphSummary.StateProvider.SelectedNodes.OfType <SrmTreeNode>().FirstOrDefault();
if (selectedTreeNode == null || document.FindNode(selectedTreeNode.Path) == null)
{
EmptyGraph(document);
return;
}
Title.Text = null;
DisplayTypeChrom displayType = GraphChromatogram.GetDisplayType(document, selectedTreeNode);
DocNode selectedNode = selectedTreeNode.Model;
IdentityPath selectedPath = selectedTreeNode.Path;
DocNode parentNode = selectedNode;
IdentityPath parentPath = selectedTreeNode.Path;
// If the selected tree node is a transition, then its siblings are displayed.
if (selectedTreeNode is TransitionTreeNode)
{
if (displayType != DisplayTypeChrom.single)
{
SrmTreeNode parentTreeNode = selectedTreeNode.SrmParent;
parentNode = parentTreeNode.Model;
selectedPath = parentTreeNode.Path;
}
}
// If the selected node is a peptide with one child, then show the children,
// unless chromatogram display type is total
else if (selectedTreeNode is PeptideTreeNode)
{
var children = ((DocNodeParent)selectedNode).Children;
if (children.Count == 1 && displayType != DisplayTypeChrom.total)
{
selectedNode = parentNode = children[0];
selectedPath = new IdentityPath(parentPath, children[0].Id);
}
}
else if (!(selectedTreeNode is PeptideGroupTreeNode) && !(selectedTreeNode is TransitionGroupTreeNode))
{
Title.Text = Resources.RTReplicateGraphPane_UpdateGraph_Select_a_peptide_to_see_the_retention_time_graph;
CanShowRTLegend = false;
return;
}
// If a precursor is going to be displayed with display type single
if (parentNode is TransitionGroupDocNode && displayType == DisplayTypeChrom.single)
{
// If no optimization data, then show all the transitions
if (!results.Chromatograms.Contains(chrom => chrom.OptimizationFunction != null))
{
displayType = DisplayTypeChrom.all;
}
}
var rtTransformOp = GraphSummary.StateProvider.GetRetentionTimeTransformOperation();
var rtValue = RTPeptideGraphPane.RTValue;
GraphValues.ReplicateGroupOp replicateGroupOp;
if (rtValue == RTPeptideValue.All)
{
replicateGroupOp = GraphValues.ReplicateGroupOp.FromCurrentSettings(document.Settings, GraphValues.AggregateOp.MEAN);
}
else
{
replicateGroupOp = GraphValues.ReplicateGroupOp.FromCurrentSettings(document.Settings);
}
var retentionTimeValue = new GraphValues.RetentionTimeTransform(rtValue, rtTransformOp, replicateGroupOp.AggregateOp);
YAxis.Title.Text = retentionTimeValue.GetAxisTitle();
var peptidePaths = GetSelectedPeptides().GetUniquePeptidePaths().ToList();
// if PeptideGroupTreeNode is selected but has only one child isMultiSelect should still be true
IsMultiSelect = peptidePaths.Count > 1 ||
(peptidePaths.Count == 1 &&
GraphSummary.StateProvider.SelectedNodes.FirstOrDefault() is PeptideGroupTreeNode);
GraphData graphData = new RTGraphData(document,
IsMultiSelect
? peptidePaths
: new[] { selectedPath }.AsEnumerable(), displayType, retentionTimeValue, replicateGroupOp);
CanShowRTLegend = graphData.DocNodes.Count != 0;
InitFromData(graphData);
int selectedReplicateIndex = SelectedIndex;
double minRetentionTime = double.MaxValue;
double maxRetentionTime = -double.MaxValue;
int iColor = 0, iCharge = -1;
var charge = Adduct.EMPTY;
int countLabelTypes = document.Settings.PeptideSettings.Modifications.CountLabelTypes;
int colorOffset = 0;
var transitionGroupDocNode = parentNode as TransitionGroupDocNode;
if (transitionGroupDocNode != null && displayType == DisplayTypeChrom.products)
{
// If we are only displaying product ions, we want to use an offset in the colors array
// so that we do not re-use colors that would be used for any precursor ions.
colorOffset =
GraphChromatogram.GetDisplayTransitions(transitionGroupDocNode, DisplayTypeChrom.precursors).Count();
}
for (int i = 0; i < graphData.DocNodes.Count; i++)
{
var docNode = graphData.DocNodes[i];
var identityPath = graphData.DocNodePaths[i];
var pointPairLists = graphData.PointPairLists[i];
int numSteps = pointPairLists.Count / 2;
for (int iStep = 0; iStep < pointPairLists.Count; iStep++)
{
int step = iStep - numSteps;
var pointPairList = pointPairLists[iStep];
Color color;
var isSelected = false;
var nodeGroup = docNode as TransitionGroupDocNode;
if (IsMultiSelect)
{
var peptides = peptidePaths.Select(path => document.FindNode(path))
.Cast <PeptideDocNode>().ToArray();
var peptideDocNode = peptides.FirstOrDefault(
peptide => 0 <= peptide.FindNodeIndex(docNode.Id));
if (peptideDocNode == null)
{
continue;
}
color = GraphSummary.StateProvider.GetPeptideGraphInfo(peptideDocNode).Color;
if (identityPath.Equals(selectedTreeNode.Path) && step == 0)
{
color = ChromGraphItem.ColorSelected;
isSelected = true;
}
}
else if (parentNode is PeptideDocNode)
{
// Resharper code inspection v9.0 on TC gets this one wrong
// ReSharper disable ExpressionIsAlwaysNull
int iColorGroup = GetColorIndex(nodeGroup, countLabelTypes, ref charge, ref iCharge);
// ReSharper restore ExpressionIsAlwaysNull
color = COLORS_GROUPS[iColorGroup % COLORS_GROUPS.Count];
}
else if (displayType == DisplayTypeChrom.total)
{
color = COLORS_GROUPS[iColor % COLORS_GROUPS.Count];
}
else if (ReferenceEquals(docNode, selectedNode) && step == 0)
{
color = ChromGraphItem.ColorSelected;
isSelected = true;
}
else
{
color = COLORS_TRANSITION[(iColor + colorOffset) % COLORS_TRANSITION.Count];
}
iColor++;
string label = graphData.DocNodeLabels[i];
if (step != 0)
{
label = string.Format(Resources.RTReplicateGraphPane_UpdateGraph_Step__0__, step);
}
CurveItem curveItem;
if (IsMultiSelect)
{
if (rtValue != RTPeptideValue.All)
{
curveItem = CreateLineItem(label, pointPairList, color);
}
else
{
curveItem = CreateMultiSelectBarItem(label, pointPairList, color);
}
}
else if (HiLowMiddleErrorBarItem.IsHiLoMiddleErrorList(pointPairList))
{
curveItem = new HiLowMiddleErrorBarItem(label, pointPairList, color, Color.Black);
BarSettings.Type = BarType.Cluster;
}
else if (rtValue == RTPeptideValue.All)
{
curveItem = new MeanErrorBarItem(label, pointPairList, color, Color.Black);
BarSettings.Type = BarType.Cluster;
}
else
{
curveItem = CreateLineItem(label, pointPairList, color);
}
if (curveItem != null)
{
curveItem.Tag = identityPath;
var barItem = curveItem as BarItem;
if (barItem != null)
{
barItem.Bar.Border.IsVisible = false;
barItem.Bar.Fill.Brush = GetBrushForNode(docNode, color);
if (!isSelected)
{
barItem.SortedOverlayPriority = 1;
}
}
CurveList.Add(curveItem);
if (selectedReplicateIndex != -1 && selectedReplicateIndex < pointPairList.Count)
{
PointPair pointPair = pointPairList[selectedReplicateIndex];
if (!pointPair.IsInvalid)
{
minRetentionTime = Math.Min(minRetentionTime, pointPair.Z);
maxRetentionTime = Math.Max(maxRetentionTime, pointPair.Y);
}
}
}
}
}
// Draw a box around the currently selected replicate
if (ShowSelection && minRetentionTime != double.MaxValue)
{
AddSelection(selectedReplicateIndex, maxRetentionTime, minRetentionTime);
}
// Reset the scale when the parent node changes
if (_parentNode == null || !ReferenceEquals(_parentNode.Id, parentNode.Id))
{
XAxis.Scale.MaxAuto = XAxis.Scale.MinAuto = true;
YAxis.Scale.MaxAuto = YAxis.Scale.MinAuto = true;
}
_parentNode = parentNode;
Legend.IsVisible = !IsMultiSelect && Settings.Default.ShowRetentionTimesLegend;
GraphSummary.GraphControl.Invalidate();
AxisChange();
}
public void ModifyExplicitModTest()
{
SrmDocument docStudy7 = CreateStudy7Doc();
var settings = docStudy7.Settings.ChangeTransitionFilter(filter => filter.ChangeAutoSelect(false));
var listStaticMods = settings.PeptideSettings.Modifications.StaticModifications;
var listHeavyMods = new List <StaticMod>(settings.PeptideSettings.Modifications.AllHeavyModifications);
// Change an explicit heavy modification to something new
var modV = new StaticMod("Heavy V", "V", null, LabelAtoms.C13 | LabelAtoms.N15);
listHeavyMods.Add(modV);
IdentityPath path = docStudy7.GetPathTo((int)SrmDocument.Level.Molecules, 0);
var peptideMod = (PeptideDocNode)docStudy7.FindNode(path);
var explicitMods = peptideMod.ExplicitMods;
explicitMods = explicitMods.ChangeHeavyModifications(new[] { explicitMods.HeavyModifications[0].ChangeModification(modV) });
var docHeavyV = docStudy7.ChangePeptideMods(path, explicitMods, listStaticMods, listHeavyMods);
var modSettings = docHeavyV.Settings.PeptideSettings.Modifications;
Assert.AreEqual(5, modSettings.AllHeavyModifications.Count());
Assert.AreEqual(4, modSettings.AllHeavyModifications.Count(mod => mod.Formula != null));
Assert.AreEqual(1, modSettings.AllHeavyModifications.Count(mod => mod.Label13C && mod.Label15N));
Assert.AreEqual(3, docHeavyV.Peptides.Count(peptide => peptide.HasExplicitMods));
Assert.AreEqual(1, docHeavyV.Peptides.Count(peptide => peptide.HasExplicitMods &&
peptide.ExplicitMods.HeavyModifications[0].Modification.AAs[0] == 'V' &&
peptide.ExplicitMods.HeavyModifications[0].Modification.Label13C));
Assert.AreEqual(1, docHeavyV.Peptides.Count(peptide => peptide.HasExplicitMods &&
peptide.ExplicitMods.HeavyModifications[0].Modification.AAs[0] == 'V' &&
peptide.ExplicitMods.HeavyModifications[0].Modification.Label13C &&
peptide.ExplicitMods.HeavyModifications[0].Modification.Label15N));
// Change an explicit heavy modification to something new
listHeavyMods = new List <StaticMod>(settings.PeptideSettings.Modifications.AllHeavyModifications);
modV = listHeavyMods[2] = ATOMIC_HEAVY_MODS[2];
explicitMods = peptideMod.ExplicitMods;
explicitMods = explicitMods.ChangeHeavyModifications(new[] { explicitMods.HeavyModifications[0].ChangeModification(modV) });
var doc13V = docStudy7.ChangePeptideMods(path, explicitMods, listStaticMods, listHeavyMods);
modSettings = doc13V.Settings.PeptideSettings.Modifications;
Assert.AreEqual(4, modSettings.AllHeavyModifications.Count());
Assert.AreEqual(3, modSettings.AllHeavyModifications.Count(mod => mod.Formula != null));
Assert.AreEqual(1, modSettings.AllHeavyModifications.Count(mod => mod.Label13C));
Assert.AreEqual(3, doc13V.Peptides.Count(peptide => peptide.HasExplicitMods));
Assert.AreEqual(2, doc13V.Peptides.Count(peptide => peptide.HasExplicitMods &&
peptide.ExplicitMods.HeavyModifications[0].Modification.AAs[0] == 'V' &&
peptide.ExplicitMods.HeavyModifications[0].Modification.Label13C));
// No change to the peptide, but change an orthoganal modification
path = docStudy7.GetPathTo((int)SrmDocument.Level.Molecules, docStudy7.Peptides.Count() - 1);
peptideMod = (PeptideDocNode)docStudy7.FindNode(path);
doc13V = docStudy7.ChangePeptideMods(path, peptideMod.ExplicitMods, listStaticMods, listHeavyMods);
modSettings = doc13V.Settings.PeptideSettings.Modifications;
Assert.AreEqual(4, modSettings.AllHeavyModifications.Count());
Assert.AreEqual(3, modSettings.AllHeavyModifications.Count(mod => mod.Formula != null));
Assert.AreEqual(1, modSettings.AllHeavyModifications.Count(mod => mod.Label13C));
Assert.AreEqual(3, doc13V.Peptides.Count(peptide => peptide.HasExplicitMods));
Assert.AreEqual(2, doc13V.Peptides.Count(peptide => peptide.HasExplicitMods &&
peptide.ExplicitMods.HeavyModifications[0].Modification.AAs[0] == 'V' &&
peptide.ExplicitMods.HeavyModifications[0].Modification.Label13C));
// No change to the peptide, but remove all other modifications from global lists
var docClear = docStudy7.ChangePeptideMods(path, peptideMod.ExplicitMods,
new StaticMod[0], new[] { listHeavyMods[3] });
Assert.AreSame(docClear, docStudy7);
// Remove explicit modifications from the global lists
listHeavyMods.RemoveRange(2, 2);
// Mimic the way PeptideSettingsUI would change the settings
var docRemoveExplicit = docStudy7.ChangeSettings(docStudy7.Settings.ChangePeptideModifications(
mods => mods.ChangeModifications(IsotopeLabelType.heavy, listHeavyMods)
.DeclareExplicitMods(docStudy7, listStaticMods, listHeavyMods)));
// Test expected changes
modSettings = docRemoveExplicit.Settings.PeptideSettings.Modifications;
Assert.AreEqual(2, modSettings.AllHeavyModifications.Count());
Assert.AreEqual(3, docRemoveExplicit.Peptides.Count(peptide => peptide.HasExplicitMods));
// Should leave no heavy modifications on the explicitly modified peptides
Assert.AreEqual(0, docRemoveExplicit.Peptides.Count(peptide => peptide.HasExplicitMods &&
peptide.ExplicitMods.HeavyModifications.Count > 0));
}
public override void UpdateGraph(bool checkData)
{
_dotpLabels = new GraphObjList();
SrmDocument document = GraphSummary.DocumentUIContainer.DocumentUI;
var results = document.Settings.MeasuredResults;
bool resultsAvailable = results != null;
Clear();
if (!resultsAvailable)
{
Title.Text = Resources.AreaReplicateGraphPane_UpdateGraph_No_results_available;
EmptyGraph(document);
return;
}
var selectedTreeNode = GraphSummary.StateProvider.SelectedNode as SrmTreeNode;
if (selectedTreeNode == null || document.FindNode(selectedTreeNode.Path) == null)
{
EmptyGraph(document);
return;
}
BarSettings.Type = BarType;
Title.Text = null;
DisplayTypeChrom displayType;
if (Equals(PaneKey, PaneKey.PRECURSORS))
{
displayType = DisplayTypeChrom.precursors;
}
else if (Equals(PaneKey, PaneKey.PRODUCTS))
{
displayType = DisplayTypeChrom.products;
}
else
{
displayType = GraphChromatogram.GetDisplayType(document, selectedTreeNode);
}
DocNode selectedNode = selectedTreeNode.Model;
DocNode parentNode = selectedNode;
IdentityPath identityPath = selectedTreeNode.Path;
bool optimizationPresent = results.Chromatograms.Contains(
chrom => chrom.OptimizationFunction != null);
// If the selected tree node is a transition, then its siblings are displayed.
if (selectedTreeNode is TransitionTreeNode)
{
if (displayType == DisplayTypeChrom.single)
{
BarSettings.Type = BarType.Cluster;
}
else
{
SrmTreeNode parentTreeNode = selectedTreeNode.SrmParent;
parentNode = parentTreeNode.Model;
identityPath = parentTreeNode.Path;
}
}
// If the selected node is a peptide with one child, then show the children,
// unless chromatogram display type is total
else if (selectedTreeNode is PeptideTreeNode)
{
var children = ((PeptideDocNode)selectedNode).TransitionGroups
.Where(PaneKey.IncludesTransitionGroup)
.ToArray();
if (children.Length == 1 && displayType != DisplayTypeChrom.total)
{
selectedNode = parentNode = children[0];
identityPath = new IdentityPath(identityPath, parentNode.Id);
}
else
{
BarSettings.Type = BarType.Cluster;
}
}
else if (!(selectedTreeNode is TransitionGroupTreeNode))
{
Title.Text = Resources.AreaReplicateGraphPane_UpdateGraph_Select_a_peptide_to_see_the_peak_area_graph;
CanShowPeakAreaLegend = false;
CanShowDotProduct = false;
return;
}
var parentGroupNode = parentNode as TransitionGroupDocNode;
// If a precursor is going to be displayed with display type single
if (parentGroupNode != null && displayType == DisplayTypeChrom.single)
{
// If no optimization data, then show all the transitions
if (!optimizationPresent)
{
displayType = DisplayTypeChrom.all;
}
// Otherwise, do not stack the bars
else
{
BarSettings.Type = BarType.Cluster;
}
}
int ratioIndex = AreaGraphData.RATIO_INDEX_NONE;
var standardType = IsotopeLabelType.light;
var areaView = AreaGraphController.AreaView;
if (areaView == AreaNormalizeToView.area_ratio_view)
{
ratioIndex = GraphSummary.RatioIndex;
standardType = document.Settings.PeptideSettings.Modifications.RatioInternalStandardTypes[ratioIndex];
}
else if (areaView == AreaNormalizeToView.area_global_standard_view)
{
if (document.Settings.HasGlobalStandardArea)
{
ratioIndex = ChromInfo.RATIO_INDEX_GLOBAL_STANDARDS;
}
else
{
areaView = AreaNormalizeToView.none;
}
}
// Sets normalizeData to optimization, maximum_stack, maximum, total, or none
AreaNormalizeToData normalizeData;
if (optimizationPresent && displayType == DisplayTypeChrom.single &&
areaView == AreaNormalizeToView.area_percent_view)
{
normalizeData = AreaNormalizeToData.optimization;
}
else if (areaView == AreaNormalizeToView.area_maximum_view)
{
normalizeData = BarSettings.Type == BarType.Stack
? AreaNormalizeToData.maximum_stack
: AreaNormalizeToData.maximum;
}
else if (BarSettings.Type == BarType.PercentStack)
{
normalizeData = AreaNormalizeToData.total;
}
else
{
normalizeData = AreaNormalizeToData.none;
}
// Calculate graph data points
// IsExpectedVisible depends on ExpectedVisible
ExpectedVisible = AreaExpectedValue.none;
if (parentGroupNode != null &&
displayType != DisplayTypeChrom.total &&
areaView != AreaNormalizeToView.area_ratio_view &&
!(optimizationPresent && displayType == DisplayTypeChrom.single))
{
var displayTrans = GraphChromatogram.GetDisplayTransitions(parentGroupNode, displayType).ToArray();
bool isShowingMs = displayTrans.Any(nodeTran => nodeTran.IsMs1);
bool isShowingMsMs = displayTrans.Any(nodeTran => !nodeTran.IsMs1);
bool isFullScanMs = document.Settings.TransitionSettings.FullScan.IsEnabledMs && isShowingMs;
if (isFullScanMs)
{
if (!isShowingMsMs && parentGroupNode.HasIsotopeDist)
{
ExpectedVisible = AreaExpectedValue.isotope_dist;
}
}
else
{
if (parentGroupNode.HasLibInfo)
{
ExpectedVisible = AreaExpectedValue.library;
}
}
}
var expectedValue = IsExpectedVisible ? ExpectedVisible : AreaExpectedValue.none;
var replicateGroupOp = GraphValues.ReplicateGroupOp.FromCurrentSettings(document.Settings);
var graphData = new AreaGraphData(document,
parentNode,
displayType,
replicateGroupOp,
ratioIndex,
normalizeData,
expectedValue,
PaneKey);
var aggregateOp = replicateGroupOp.AggregateOp;
// Avoid stacking CVs
if (aggregateOp.Cv || aggregateOp.CvDecimal)
{
BarSettings.Type = BarType.Cluster;
}
int countNodes = graphData.DocNodes.Count;
if (countNodes == 0)
{
ExpectedVisible = AreaExpectedValue.none;
}
CanShowDotProduct = ExpectedVisible != AreaExpectedValue.none &&
areaView != AreaNormalizeToView.area_percent_view;
CanShowPeakAreaLegend = countNodes != 0;
InitFromData(graphData);
// Add data to the graph
int selectedReplicateIndex = SelectedIndex;
if (IsExpectedVisible)
{
if (GraphSummary.ActiveLibrary)
{
selectedReplicateIndex = 0;
}
}
double maxArea = -double.MaxValue;
double sumArea = 0;
// An array to keep track of height of all bars to determine
// where each dot product annotation (if showing) should be placed
var sumAreas = new double[graphData.ReplicateGroups.Count];
// If only one bar to show, then use cluster instead of stack bar type, since nothing to stack
// Important for mean error bar checking below
if (BarSettings.Type == BarType.Stack && countNodes == 1 && graphData.PointPairLists[0].Count == 1)
{
BarSettings.Type = BarType.Cluster;
}
int colorOffset = 0;
if (parentGroupNode != null)
{
// 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 = GraphChromatogram.GetDisplayType(document, selectedTreeNode);
if (displayType == DisplayTypeChrom.products &&
(nodeDisplayType != DisplayTypeChrom.single ||
(nodeDisplayType == DisplayTypeChrom.single && !optimizationPresent)))
{
colorOffset =
GraphChromatogram.GetDisplayTransitions(parentGroupNode, DisplayTypeChrom.precursors).Count();
}
}
int iColor = 0, iCharge = -1;
int?charge = null;
int countLabelTypes = document.Settings.PeptideSettings.Modifications.CountLabelTypes;
for (int i = 0; i < countNodes; i++)
{
var docNode = graphData.DocNodes[i];
var pointPairLists = graphData.PointPairLists[i];
int numSteps = pointPairLists.Count / 2;
for (int iStep = 0; iStep < pointPairLists.Count; iStep++)
{
int step = iStep - numSteps;
var pointPairList = pointPairLists[iStep];
Color color;
var nodeGroup = docNode as TransitionGroupDocNode;
if (parentNode is PeptideDocNode)
{
int iColorGroup = GetColorIndex(nodeGroup, countLabelTypes, ref charge, ref iCharge);
color = COLORS_GROUPS[iColorGroup % COLORS_GROUPS.Length];
}
else if (displayType == DisplayTypeChrom.total)
{
color = COLORS_GROUPS[iColor % COLORS_GROUPS.Length];
}
else if (docNode.Equals(selectedNode) && step == 0)
{
color = ChromGraphItem.ColorSelected;
}
else
{
color = COLORS_TRANSITION[(iColor + colorOffset) % COLORS_TRANSITION.Length];
}
iColor++;
// If showing ratios, do not add the standard type to the graph,
// since it will always be empty, but make sure the colors still
// correspond with the other graphs.
if (nodeGroup != null && ratioIndex >= 0)
{
var labelType = nodeGroup.TransitionGroup.LabelType;
if (ReferenceEquals(labelType, standardType))
{
continue;
}
}
string label = graphData.DocNodeLabels[i];
if (step != 0)
{
label = string.Format(Resources.AreaReplicateGraphPane_UpdateGraph_Step__0_, step);
}
BarItem curveItem;
// Only use a MeanErrorBarItem if bars are not going to be stacked.
// TODO(nicksh): AreaGraphData.NormalizeTo does not know about MeanErrorBarItem
if (BarSettings.Type != BarType.Stack && BarSettings.Type != BarType.PercentStack && normalizeData == AreaNormalizeToData.none)
{
curveItem = new MeanErrorBarItem(label, pointPairList, color, Color.Black);
}
else
{
curveItem = new BarItem(label, pointPairList, color);
}
if (0 <= selectedReplicateIndex && selectedReplicateIndex < pointPairList.Count)
{
PointPair pointPair = pointPairList[selectedReplicateIndex];
if (!pointPair.IsInvalid)
{
sumArea += pointPair.Y;
maxArea = Math.Max(maxArea, pointPair.Y);
}
}
// Add area for this transition to each area entry
AddAreasToSums(pointPairList, sumAreas);
curveItem.Bar.Border.IsVisible = false;
curveItem.Bar.Fill.Brush = new SolidBrush(color);
curveItem.Tag = new IdentityPath(identityPath, docNode.Id);
CurveList.Add(curveItem);
}
}
ParentGroupNode = parentGroupNode;
SumAreas = sumAreas;
// Draw a box around the currently selected replicate
if (ShowSelection && maxArea > -double.MaxValue)
{
double yValue;
switch (BarSettings.Type)
{
case BarType.Stack:
// The Math.Min(sumArea, .999) makes sure that if graph is in normalized view
// height of the selection rectangle does not exceed 1, so that top of the rectangle
// can be viewed when y-axis scale maximum is at 1
yValue = (areaView == AreaNormalizeToView.area_maximum_view ? Math.Min(sumArea, .999) : sumArea);
break;
case BarType.PercentStack:
yValue = 99.99;
break;
default:
// Scale the selection box to fit exactly the bar height
yValue = (areaView == AreaNormalizeToView.area_maximum_view ? Math.Min(maxArea, .999) : maxArea);
break;
}
GraphObjList.Add(new BoxObj(selectedReplicateIndex + .5, yValue, 0.99,
yValue, Color.Black, Color.Empty)
{
IsClippedToChartRect = true,
});
}
// Reset the scale when the parent node changes
bool resetAxes = (_parentNode == null || !ReferenceEquals(_parentNode.Id, parentNode.Id));
_parentNode = parentNode;
UpdateAxes(resetAxes, aggregateOp, normalizeData, areaView, standardType);
}
private void PerformTestMeasuredDriftValues(bool asSmallMolecules)
{
if (asSmallMolecules)
{
if (!RunSmallMoleculeTestVersions)
{
Console.Write(MSG_SKIPPING_SMALLMOLECULE_TEST_VERSION);
return;
}
}
var testFilesDir = new TestFilesDir(TestContext, @"TestData\Results\BlibDriftTimeTest.zip"); // Re-used from BlibDriftTimeTest
// Open document with some peptides but no results
var docPath = testFilesDir.GetTestPath("BlibDriftTimeTest.sky");
// This was a malformed document, which caused problems after a fix to not recalculate
// document library settings on open. To avoid rewriting this test for the document
// which now contains 2 precursors, the first precursor is removed immediately.
SrmDocument docOriginal = ResultsUtil.DeserializeDocument(docPath);
var pathFirstPeptide = docOriginal.GetPathTo((int)SrmDocument.Level.Molecules, 0);
var nodeFirstPeptide = (DocNodeParent)docOriginal.FindNode(pathFirstPeptide);
docOriginal = (SrmDocument)docOriginal.RemoveChild(pathFirstPeptide, nodeFirstPeptide.Children[0]);
if (asSmallMolecules)
{
var refine = new RefinementSettings();
docOriginal = refine.ConvertToSmallMolecules(docOriginal, testFilesDir.FullPath);
}
using (var docContainer = new ResultsTestDocumentContainer(docOriginal, docPath))
{
var doc = docContainer.Document;
// Import an mz5 file that contains drift info
const string replicateName = "ID12692_01_UCA168_3727_040714";
var chromSets = new[]
{
new ChromatogramSet(replicateName, new[]
{ new MsDataFilePath(testFilesDir.GetTestPath("ID12692_01_UCA168_3727_040714" + ExtensionTestContext.ExtMz5)), }),
};
var docResults = doc.ChangeMeasuredResults(new MeasuredResults(chromSets));
Assert.IsTrue(docContainer.SetDocument(docResults, docOriginal, true));
docContainer.AssertComplete();
var document = docContainer.Document;
// Clear out any current settings
document = document.ChangeSettings(document.Settings.ChangeTransitionIonMobilityFiltering(s => TransitionIonMobilityFiltering.EMPTY));
// Verify ability to extract predictions from raw data
var libraryName0 = "test0";
var dbPath0 = testFilesDir.GetTestPath(libraryName0 + IonMobilityDb.EXT);
var newIMFiltering = document.Settings.TransitionSettings.IonMobilityFiltering.ChangeLibrary(
IonMobilityLibrary.CreateFromResults(
document, docContainer.DocumentFilePath, true,
libraryName0, dbPath0));
var result = newIMFiltering.IonMobilityLibrary.GetIonMobilityLibKeyMap().AsDictionary();
Assert.AreEqual(1, result.Count);
var expectedDT = 4.0019;
var expectedOffset = .4829;
Assert.AreEqual(expectedDT, result.Values.First().First().IonMobility.Mobility.Value, .001);
Assert.AreEqual(expectedOffset, result.Values.First().First().HighEnergyIonMobilityValueOffset ?? 0, .001);
// Check ability to update, and to preserve unchanged
var revised = new List <PrecursorIonMobilities>();
var libKey = result.Keys.First();
revised.Add(new PrecursorIonMobilities(libKey, IonMobilityAndCCS.GetIonMobilityAndCCS(IonMobilityValue.GetIonMobilityValue(expectedDT = 4, eIonMobilityUnits.drift_time_msec), null, expectedOffset = 0.234))); // N.B. CCS handling would require actual raw data in this test, it's covered in a perf test
var pepSequence = "DEADEELS";
var libKey2 = asSmallMolecules ?
new LibKey(SmallMoleculeLibraryAttributes.Create(pepSequence, "C12H5", null, null, null, null), Adduct.M_PLUS_2H) :
new LibKey(pepSequence, Adduct.DOUBLY_PROTONATED);
revised.Add(new PrecursorIonMobilities(libKey2, IonMobilityAndCCS.GetIonMobilityAndCCS(IonMobilityValue.GetIonMobilityValue(5, eIonMobilityUnits.drift_time_msec), null, 0.123)));
var libraryName = "test";
var dbPath = testFilesDir.GetTestPath(libraryName + IonMobilityDb.EXT);
var imsdb = IonMobilityDb.CreateIonMobilityDb(dbPath, libraryName, false, revised);
var newLibIM = new IonMobilityLibrary(libraryName, dbPath, imsdb);
var ionMobilityWindowWidthCalculator = new IonMobilityWindowWidthCalculator(
IonMobilityWindowWidthCalculator.IonMobilityWindowWidthType.resolving_power, 40, 0, 0, 0);
var calculator = ionMobilityWindowWidthCalculator;
document = document.ChangeSettings(
document.Settings.ChangeTransitionIonMobilityFiltering(
imf => imf.ChangeFilterWindowWidthCalculator(calculator).
ChangeLibrary(newLibIM)));
result = document.Settings.TransitionSettings.IonMobilityFiltering.IonMobilityLibrary.GetIonMobilityLibKeyMap().AsDictionary();
Assert.AreEqual(2, result.Count);
Assert.AreEqual(expectedDT, result[libKey].First().IonMobility.Mobility.Value, .001);
Assert.AreEqual(expectedOffset, result[libKey].First().HighEnergyIonMobilityValueOffset ?? 0, .001);
Assert.AreEqual(5, result[libKey2].First().IonMobility.Mobility.Value, .001);
Assert.AreEqual(0.123, result[libKey2].First().HighEnergyIonMobilityValueOffset ?? 0, .001);
ionMobilityWindowWidthCalculator = new IonMobilityWindowWidthCalculator(
IonMobilityWindowWidthCalculator.IonMobilityWindowWidthType.fixed_width, 40, 0, 0, 100);
document = document.ChangeSettings(
document.Settings.ChangeTransitionIonMobilityFiltering(
imf => imf.ChangeFilterWindowWidthCalculator(ionMobilityWindowWidthCalculator).
ChangeLibrary(newLibIM)));
result = document.Settings.TransitionSettings.IonMobilityFiltering.IonMobilityLibrary.GetIonMobilityLibKeyMap().AsDictionary();
Assert.AreEqual(2, result.Count);
Assert.AreEqual(expectedDT, result[libKey].First().IonMobility.Mobility.Value, .001);
Assert.AreEqual(expectedOffset, result[libKey].First().HighEnergyIonMobilityValueOffset ?? 0, .001);
Assert.AreEqual(5, result[libKey2].First().IonMobility.Mobility.Value, .001);
Assert.AreEqual(0.123, result[libKey2].First().HighEnergyIonMobilityValueOffset ?? 0, .001);
}
}
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 docNode = _document.FindNode(docNodePath);
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(null, nodeTran, _displayType));
docNodeLabels.Add(ChromGraphItem.GetTitle(nodeTran));
}
else if (docNode is TransitionGroupDocNode)
{
var nodeGroup = (TransitionGroupDocNode)docNode;
ReplicateGroups = GetReplicateGroups(replicateIndices).ToArray();
if (_displayType == DisplayTypeChrom.single || _displayType == DisplayTypeChrom.total)
{
docNodes.Add(nodeGroup);
docNodePaths.Add(docNodePath);
pointPairLists.Add(GetPointPairLists(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(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(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 PeptideGroupDocNode GetSelectedPeptideGroupDocNode(SrmDocument document, IdentityPath selectedPath)
{
var to = selectedPath;
if (to != null && to.Depth >= (int)SrmDocument.Level.MoleculeGroups)
return (PeptideGroupDocNode) document.FindNode(to.GetIdentity((int) SrmDocument.Level.MoleculeGroups));
PeptideGroupDocNode lastPeptideGroupDocuNode = null;
foreach (PeptideGroupDocNode peptideGroupDocNode in document.MoleculeGroups)
{
lastPeptideGroupDocuNode = peptideGroupDocNode;
}
return lastPeptideGroupDocuNode;
}
public static Annotations MergeAnnotations(SrmDocument document, IEnumerable <IdentityPath> selPaths,
out AnnotationDef.AnnotationTargetSet annotationTarget)
{
annotationTarget = AnnotationDef.AnnotationTargetSet.EMPTY;
// If the nodes have matching text, colors, or annotations, then we should display these values
// in the EditNodeDlg. Otherwise, we should not display any value for that variable.
bool matchingText = true;
bool matchingColors = true;
bool isFirstSelNode = true;
bool allEmpty = true;
// These are the default values we want for the annotations, if the node(s) do not already have
// annotations, or if the annotations do not match.
string text = null;
int colorIndex = -1;
var dictMatchingAnnotations = new Dictionary <string, string>();
// Find what all nodes have in common as far as note, annotations, and color.
foreach (IdentityPath selPath in selPaths)
{
if (Equals(selPath.Child, SequenceTree.NODE_INSERT_ID))
{
continue;
}
var nodeDoc = document.FindNode(selPath);
var nodeAnnotations = nodeDoc.Annotations;
var dictNodeAnnotations = nodeAnnotations.ListAnnotations()
.ToDictionary(nodeAnnotation => nodeAnnotation.Key,
nodeAnnotation => nodeAnnotation.Value);
// If this is the first iteration, use the value for this node to start matching.
if (isFirstSelNode)
{
foreach (KeyValuePair <string, string> annotation in dictNodeAnnotations)
{
dictMatchingAnnotations.Add(annotation.Key, annotation.Value);
}
text = nodeAnnotations.Note;
colorIndex = nodeAnnotations.ColorIndex;
isFirstSelNode = false;
}
foreach (string key in dictMatchingAnnotations.Keys.ToArray())
{
string value;
// If the list of annotations we are building for the dialog contains this key,
// check that the values are the same, otherwise the value for this annotation needs
// to be null for the dialog.
if (!dictNodeAnnotations.TryGetValue(key, out value) || !Equals(dictMatchingAnnotations[key], value))
{
dictMatchingAnnotations.Remove(key);
}
}
matchingText = matchingText && nodeAnnotations.Note != null && Equals(text, nodeAnnotations.Note);
matchingColors = matchingColors &&
!nodeAnnotations.IsEmpty &&
nodeAnnotations.ColorIndex != -1 &&
Equals(colorIndex, nodeAnnotations.ColorIndex);
allEmpty = allEmpty && nodeAnnotations.IsEmpty;
// Update annotation target to include this type of node.
annotationTarget = annotationTarget.Union(nodeDoc.AnnotationTarget);
}
if (!matchingText)
{
text = string.Empty;
}
if (allEmpty)
{
colorIndex = Settings.Default.AnnotationColor;
}
else if (!matchingColors)
{
colorIndex = -1;
}
return(new Annotations(text, dictMatchingAnnotations, colorIndex));
}
public void AddRemoveExplicitModTest()
{
SrmDocument docStudy7 = CreateStudy7Doc();
string transitionList = ExportCsv(docStudy7);
Assert.AreEqual(69, transitionList.Split('\n').Length); // Special test mode may add an extra doc node
var modifications = docStudy7.Settings.PeptideSettings.Modifications;
var listStaticMods = modifications.StaticModifications;
var listHeavyMods = modifications.AllHeavyModifications.ToList();
docStudy7 = docStudy7.ChangeSettings(docStudy7.Settings.ChangeTransitionFilter(filter => filter.ChangeAutoSelect(false)));
// Remove all modifications
int i = 0;
// But save them for later
var removedMods = new Dictionary <int, ExplicitMods>();
foreach (var peptide in docStudy7.Peptides)
{
if (peptide.HasExplicitMods)
{
removedMods.Add(i, peptide.ExplicitMods);
IdentityPath path = docStudy7.GetPathTo((int)SrmDocument.Level.Molecules, i);
docStudy7 = docStudy7.ChangePeptideMods(path, null, listStaticMods, listHeavyMods);
}
i++;
}
// Removes heavy from peptide with c-terminal P
AssertEx.IsDocumentState(docStudy7, 6, 7, 11, 21, 63);
modifications = docStudy7.Settings.PeptideSettings.Modifications;
Assert.AreEqual(2, modifications.AllHeavyModifications.Count());
Assert.AreEqual(0, modifications.AllHeavyModifications.Count(mod => mod.IsExplicit));
Assert.AreEqual(0, docStudy7.Peptides.Count(peptide => peptide.HasExplicitMods));
listHeavyMods = ATOMIC_HEAVY_MODS;
foreach (var pair in removedMods)
{
IdentityPath path = docStudy7.GetPathTo((int)SrmDocument.Level.Molecules, pair.Key);
docStudy7 = docStudy7.ChangePeptideMods(path, pair.Value, listStaticMods, listHeavyMods);
}
AssertEx.IsDocumentState(docStudy7, 11, 7, 11, 21, 63);
// Replace the heavy precursor that was removed
// TODO: Yuck. Would be nice to have a way to do this without duplicating
// so much of the logic in PeptideDocNode and PeptideTreeNode
var pepPath = docStudy7.GetPathTo((int)SrmDocument.Level.Molecules, 10);
var nodePep = (PeptideDocNode)docStudy7.FindNode(pepPath);
var mods = nodePep.ExplicitMods;
var nodeGroupLight = (TransitionGroupDocNode)nodePep.Children[0];
var settings = docStudy7.Settings;
foreach (var tranGroup in nodePep.GetTransitionGroups(settings, mods, false))
{
if (tranGroup.PrecursorAdduct.Equals(nodeGroupLight.TransitionGroup.PrecursorAdduct) &&
!tranGroup.LabelType.IsLight)
{
TransitionDocNode[] transitions = nodePep.GetMatchingTransitions(tranGroup, settings, mods);
var nodeGroup = new TransitionGroupDocNode(tranGroup, transitions);
nodeGroup = nodeGroup.ChangeSettings(settings, nodePep, mods, SrmSettingsDiff.ALL);
docStudy7 = (SrmDocument)docStudy7.Add(pepPath, nodeGroup);
break;
}
}
AssertEx.IsDocumentState(docStudy7, 12, 7, 11, 22, 66);
modifications = docStudy7.Settings.PeptideSettings.Modifications;
Assert.AreEqual(2, modifications.AllHeavyModifications.Count(mod => mod.IsExplicit && mod.Label13C));
Assert.AreEqual(2, modifications.AllHeavyModifications.Count(mod => mod.Formula != null));
Assert.AreEqual(3, docStudy7.Peptides.Count(peptide => peptide.HasExplicitMods));
Assert.AreEqual(2, docStudy7.Peptides.Count(peptide => peptide.HasExplicitMods &&
peptide.ExplicitMods.StaticModifications.Count > 0 &&
peptide.ExplicitMods.StaticModifications[0].Modification.AAs[0] == 'C'));
Assert.AreEqual(2, docStudy7.Peptides.Count(peptide => peptide.HasExplicitMods &&
peptide.ExplicitMods.HeavyModifications[0].Modification.AAs[0] == 'V' &&
peptide.ExplicitMods.HeavyModifications[0].Modification.Label13C));
Assert.AreEqual(1, docStudy7.Peptides.Count(peptide => peptide.HasExplicitMods &&
peptide.ExplicitMods.HeavyModifications[0].Modification.AAs[0] == 'L' &&
peptide.ExplicitMods.HeavyModifications[0].Modification.Label13C));
AssertEx.NoDiff(transitionList, ExportCsv(docStudy7));
}
public override void UpdateGraph(bool checkData)
{
SrmDocument document = GraphSummary.DocumentUIContainer.DocumentUI;
var results = document.Settings.MeasuredResults;
bool resultsAvailable = results != null;
Clear();
if (!resultsAvailable)
{
Title.Text = Resources.RTReplicateGraphPane_UpdateGraph_No_results_available;
EmptyGraph(document);
return;
}
var selectedTreeNode = GraphSummary.StateProvider.SelectedNode as SrmTreeNode;
if (selectedTreeNode == null || document.FindNode(selectedTreeNode.Path) == null)
{
EmptyGraph(document);
return;
}
Title.Text = null;
DisplayTypeChrom displayType = GraphChromatogram.GetDisplayType(document, selectedTreeNode);
DocNode selectedNode = selectedTreeNode.Model;
DocNode parentNode = selectedNode;
IdentityPath identityPath = selectedTreeNode.Path;
// If the selected tree node is a transition, then its siblings are displayed.
if (selectedTreeNode is TransitionTreeNode)
{
if (displayType != DisplayTypeChrom.single)
{
SrmTreeNode parentTreeNode = selectedTreeNode.SrmParent;
parentNode = parentTreeNode.Model;
identityPath = parentTreeNode.Path;
}
}
// If the selected node is a peptide with one child, then show the children,
// unless chromatogram display type is total
else if (selectedTreeNode is PeptideTreeNode)
{
var children = ((DocNodeParent)selectedNode).Children;
if (children.Count == 1 && displayType != DisplayTypeChrom.total)
{
selectedNode = parentNode = children[0];
identityPath = new IdentityPath(identityPath, parentNode.Id);
}
}
else if (!(selectedTreeNode is TransitionGroupTreeNode))
{
Title.Text = Resources.RTReplicateGraphPane_UpdateGraph_Select_a_peptide_to_see_the_retention_time_graph;
CanShowRTLegend = false;
return;
}
// If a precursor is going to be displayed with display type single
if (parentNode is TransitionGroupDocNode && displayType == DisplayTypeChrom.single)
{
// If no optimization data, then show all the transitions
if (!results.Chromatograms.Contains(chrom => chrom.OptimizationFunction != null))
{
displayType = DisplayTypeChrom.all;
}
}
var rtTransformOp = GraphSummary.StateProvider.GetRetentionTimeTransformOperation();
var rtValue = RTPeptideGraphPane.RTValue;
GraphValues.ReplicateGroupOp replicateGroupOp;
if (rtValue == RTPeptideValue.All)
{
replicateGroupOp = GraphValues.ReplicateGroupOp.FromCurrentSettings(document.Settings, GraphValues.AggregateOp.MEAN);
}
else
{
replicateGroupOp = GraphValues.ReplicateGroupOp.FromCurrentSettings(document.Settings);
}
var retentionTimeValue = new GraphValues.RetentionTimeTransform(rtValue, rtTransformOp, replicateGroupOp.AggregateOp);
YAxis.Title.Text = retentionTimeValue.GetAxisTitle();
GraphData graphData = new RTGraphData(document, parentNode, displayType, retentionTimeValue, replicateGroupOp);
CanShowRTLegend = graphData.DocNodes.Count != 0;
InitFromData(graphData);
int selectedReplicateIndex = SelectedIndex;
double minRetentionTime = double.MaxValue;
double maxRetentionTime = -double.MaxValue;
int iColor = 0, iCharge = -1;
int? charge = null;
int countLabelTypes = document.Settings.PeptideSettings.Modifications.CountLabelTypes;
int colorOffset = 0;
var transitionGroupDocNode = parentNode as TransitionGroupDocNode;
if (transitionGroupDocNode != null && displayType == DisplayTypeChrom.products)
{
// If we are only displaying product ions, we want to use an offset in the colors array
// so that we do not re-use colors that would be used for any precursor ions.
colorOffset =
GraphChromatogram.GetDisplayTransitions(transitionGroupDocNode, DisplayTypeChrom.precursors).Count();
}
for (int i = 0; i < graphData.DocNodes.Count; i++)
{
var docNode = graphData.DocNodes[i];
var pointPairLists = graphData.PointPairLists[i];
int numSteps = pointPairLists.Count / 2;
for (int iStep = 0; iStep < pointPairLists.Count; iStep++)
{
int step = iStep - numSteps;
var pointPairList = pointPairLists[iStep];
Color color;
var nodeGroup = docNode as TransitionGroupDocNode;
if (parentNode is PeptideDocNode)
{
// Resharper code inspection v9.0 on TC gets this one wrong
// ReSharper disable ExpressionIsAlwaysNull
int iColorGroup = GetColorIndex(nodeGroup, countLabelTypes, ref charge, ref iCharge);
// ReSharper restore ExpressionIsAlwaysNull
color = COLORS_GROUPS[iColorGroup % COLORS_GROUPS.Length];
}
else if (displayType == DisplayTypeChrom.total)
{
color = COLORS_GROUPS[iColor % COLORS_GROUPS.Length];
}
else if (docNode.Equals(selectedNode) && step == 0)
{
color = ChromGraphItem.ColorSelected;
}
else
{
color = COLORS_TRANSITION[(iColor + colorOffset) % COLORS_TRANSITION.Length];
}
iColor++;
string label = graphData.DocNodeLabels[i];
if (step != 0)
{
label = string.Format(Resources.RTReplicateGraphPane_UpdateGraph_Step__0__, step);
}
BarItem curveItem;
if (HiLowMiddleErrorBarItem.IsHiLoMiddleErrorList(pointPairList))
{
curveItem = new HiLowMiddleErrorBarItem(label, pointPairList, color, Color.Black);
}
else
{
curveItem = new MeanErrorBarItem(label, pointPairList, color, Color.Black);
}
if (selectedReplicateIndex != -1 && selectedReplicateIndex < pointPairList.Count)
{
PointPair pointPair = pointPairList[selectedReplicateIndex];
if (!pointPair.IsInvalid)
{
minRetentionTime = Math.Min(minRetentionTime, pointPair.Z);
maxRetentionTime = Math.Max(maxRetentionTime, pointPair.Y);
}
}
curveItem.Bar.Border.IsVisible = false;
curveItem.Bar.Fill.Brush = new SolidBrush(color);
curveItem.Tag = new IdentityPath(identityPath, docNode.Id);
CurveList.Add(curveItem);
}
}
// Draw a box around the currently selected replicate
if (ShowSelection && minRetentionTime != double.MaxValue)
{
GraphObjList.Add(new BoxObj(selectedReplicateIndex + .5, maxRetentionTime, 1,
maxRetentionTime - minRetentionTime, Color.Black, Color.Empty)
{
IsClippedToChartRect = true,
});
}
// Reset the scale when the parent node changes
if (_parentNode == null || !ReferenceEquals(_parentNode.Id, parentNode.Id))
{
XAxis.Scale.MaxAuto = XAxis.Scale.MinAuto = true;
YAxis.Scale.MaxAuto = YAxis.Scale.MinAuto = true;
}
_parentNode = parentNode;
Legend.IsVisible = Settings.Default.ShowRetentionTimesLegend;
AxisChange();
}
private List<DocNode> GetDocNodes(IdentityPath identityPath, SrmDocument document)
{
var result = new List<DocNode>();
while (!identityPath.IsRoot)
{
result.Insert(0, document.FindNode(identityPath));
identityPath = identityPath.Parent;
}
return result;
}
private void PerformTestMeasuredDriftValues(bool asSmallMolecules)
{
if (asSmallMolecules)
{
if (!RunSmallMoleculeTestVersions)
{
Console.Write(MSG_SKIPPING_SMALLMOLECULE_TEST_VERSION);
return;
}
TestSmallMolecules = false; // No need to add the magic small molecule test node
}
var testFilesDir = new TestFilesDir(TestContext, @"Test\Results\BlibDriftTimeTest.zip"); // Re-used from BlibDriftTimeTest
// Open document with some peptides but no results
var docPath = testFilesDir.GetTestPath("BlibDriftTimeTest.sky");
// This was a malformed document, which caused problems after a fix to not recalculate
// document library settings on open. To avoid rewriting this test for the document
// which now contains 2 precursors, the first precursor is removed immediately.
SrmDocument docOriginal = ResultsUtil.DeserializeDocument(docPath);
var pathFirstPeptide = docOriginal.GetPathTo((int)SrmDocument.Level.Molecules, 0);
var nodeFirstPeptide = (DocNodeParent)docOriginal.FindNode(pathFirstPeptide);
docOriginal = (SrmDocument)docOriginal.RemoveChild(pathFirstPeptide, nodeFirstPeptide.Children[0]);
if (asSmallMolecules)
{
var refine = new RefinementSettings();
docOriginal = refine.ConvertToSmallMolecules(docOriginal, testFilesDir.FullPath);
}
using (var docContainer = new ResultsTestDocumentContainer(docOriginal, docPath))
{
var doc = docContainer.Document;
// Import an mz5 file that contains drift info
const string replicateName = "ID12692_01_UCA168_3727_040714";
var chromSets = new[]
{
new ChromatogramSet(replicateName, new[]
{ new MsDataFilePath(testFilesDir.GetTestPath("ID12692_01_UCA168_3727_040714" + ExtensionTestContext.ExtMz5)), }),
};
var docResults = doc.ChangeMeasuredResults(new MeasuredResults(chromSets));
Assert.IsTrue(docContainer.SetDocument(docResults, docOriginal, true));
docContainer.AssertComplete();
var document = docContainer.Document;
document = document.ChangeSettings(document.Settings.ChangePeptidePrediction(prediction => new PeptidePrediction(null, IonMobilityPredictor.EMPTY)));
// Verify ability to extract predictions from raw data
var newPred = document.Settings.PeptideSettings.Prediction.IonMobilityPredictor.ChangeMeasuredIonMobilityValuesFromResults(
document, docContainer.DocumentFilePath);
var result = newPred.MeasuredMobilityIons;
Assert.AreEqual(TestSmallMolecules ? 2 : 1, result.Count);
const double expectedDT = 4.0019;
var expectedOffset = .4829;
Assert.AreEqual(expectedDT, result.Values.First().IonMobility.Mobility.Value, .001);
Assert.AreEqual(expectedOffset, result.Values.First().HighEnergyIonMobilityValueOffset, .001);
// Check ability to update, and to preserve unchanged
var revised = new Dictionary <LibKey, IonMobilityAndCCS>();
var libKey = result.Keys.First();
revised.Add(libKey, IonMobilityAndCCS.GetIonMobilityAndCCS(IonMobilityValue.GetIonMobilityValue(4, eIonMobilityUnits.drift_time_msec), null, 0.234)); // N.B. CCS handling would require actual raw data in this test, it's covered in a perf test
var libKey2 = new LibKey("DEADEELS", asSmallMolecules ? Adduct.NonProteomicProtonatedFromCharge(2) : Adduct.DOUBLY_PROTONATED);
revised.Add(libKey2, IonMobilityAndCCS.GetIonMobilityAndCCS(IonMobilityValue.GetIonMobilityValue(5, eIonMobilityUnits.drift_time_msec), null, 0.123));
document =
document.ChangeSettings(
document.Settings.ChangePeptidePrediction(prediction => new PeptidePrediction(null, new IonMobilityPredictor("test", revised, null, null, IonMobilityWindowWidthCalculator.IonMobilityPeakWidthType.resolving_power, 40, 0, 0))));
newPred = document.Settings.PeptideSettings.Prediction.ChangeDriftTimePredictor(
document.Settings.PeptideSettings.Prediction.IonMobilityPredictor.ChangeMeasuredIonMobilityValuesFromResults(
document, docContainer.DocumentFilePath)).IonMobilityPredictor;
result = newPred.MeasuredMobilityIons;
Assert.AreEqual(TestSmallMolecules ? 3 : 2, result.Count);
Assert.AreEqual(expectedDT, result[libKey].IonMobility.Mobility.Value, .001);
Assert.AreEqual(expectedOffset, result[libKey].HighEnergyIonMobilityValueOffset, .001);
Assert.AreEqual(5, result[libKey2].IonMobility.Mobility.Value, .001);
Assert.AreEqual(0.123, result[libKey2].HighEnergyIonMobilityValueOffset, .001);
}
}
private static PeptideGroupDocNode FindPeptideGroupDocNode(SrmDocument document, PeptideGroupDocNode nodePepGroup)
{
if (!nodePepGroup.IsPeptideList)
return (PeptideGroupDocNode) document.FindNode(nodePepGroup.PeptideGroup);
// Find peptide lists by name
return FindPeptideGroupDocNode(document, nodePepGroup.Name);
}
public void MoveNodeTest()
{
SrmDocument document = new SrmDocument(SrmSettingsList.GetDefault());
IdentityPath path = IdentityPath.ROOT;
SrmDocument docFasta = document.ImportFasta(new StringReader(ExampleText.TEXT_FASTA_YEAST), false, path, out path);
// 1. From peptide group to root
SrmDocument docMoved = docFasta.MoveNode(docFasta.GetPathTo(0), IdentityPath.ROOT, out path);
Assert.AreEqual(1, docMoved.FindNodeIndex(path));
Assert.AreSame(docFasta.Children[0], docMoved.Children[1]);
Assert.AreSame(docFasta.Children[1], docMoved.Children[0]);
// 2. From peptide group to before other peptide group
docMoved = docFasta.MoveNode(docFasta.GetPathTo(1), docFasta.GetPathTo(0), out path);
Assert.AreEqual(0, docMoved.FindNodeIndex(path));
Assert.AreSame(docFasta.Children[0], docMoved.Children[1]);
Assert.AreSame(docFasta.Children[1], docMoved.Children[0]);
// Some peptide lists
IdentityPath pathPeptides;
SrmDocument docPeptides = docFasta.ImportFasta(new StringReader(TEXT_BOVINE_PEPTIDES2), true,
docFasta.GetPathTo(1), out pathPeptides);
docPeptides = docPeptides.ImportFasta(new StringReader(TEXT_BOVINE_PEPTIDES1), true,
IdentityPath.ROOT, out path);
docPeptides = docPeptides.MoveNode(path, pathPeptides, out pathPeptides);
Assert.AreEqual(1, docPeptides.FindNodeIndex(pathPeptides));
// 3. Peptide from one group to another
IdentityPath fromParent = docPeptides.GetPathTo(2);
IdentityPath from = new IdentityPath(fromParent, ((DocNodeParent)docPeptides.FindNode(fromParent)).Children[0].Id);
SrmDocument docPeptides2 = docPeptides.MoveNode(from, pathPeptides, out path);
Assert.AreEqual(pathPeptides, path.Parent);
Assert.AreEqual(((DocNodeParent)docPeptides.Children[1]).Children.Count,
((DocNodeParent)docPeptides2.Children[1]).Children.Count - 1);
Assert.AreEqual(((DocNodeParent)docPeptides.Children[2]).Children.Count,
((DocNodeParent)docPeptides2.Children[2]).Children.Count + 1);
// Though moved to a different group, this should not have changed the overall
// peptide order, since it was moved from the beginning of one group to the end
// of the group before it.
Assert.AreEqual(docPeptides.FindNodeIndex(from), docPeptides2.FindNodeIndex(path));
// 4. To before another peptide
from = new IdentityPath(fromParent, ((DocNodeParent)docPeptides2.FindNode(fromParent)).Children[0].Id);
IdentityPath path2;
SrmDocument docPeptides3 = docPeptides2.MoveNode(from, path, out path2);
Assert.AreEqual(pathPeptides, path.Parent);
Assert.AreEqual(((DocNodeParent)docPeptides2.Children[1]).Children.Count,
((DocNodeParent)docPeptides3.Children[1]).Children.Count - 1);
Assert.AreEqual(((DocNodeParent)docPeptides2.Children[2]).Children.Count,
((DocNodeParent)docPeptides3.Children[2]).Children.Count + 1);
// Relative to all peptides, index should be 1 less than before
Assert.AreEqual(docPeptides2.FindNodeIndex(from), docPeptides3.FindNodeIndex(path2) + 1);
// 5. To within another peptide
IdentityPath to = new IdentityPath(path, ((DocNodeParent)docPeptides3.FindNode(path)).Children[0].Id);
SrmDocument docPeptides4 = docPeptides3.MoveNode(path2, to, out path);
// Should not have changed to count in the group
Assert.AreEqual(((DocNodeParent)docPeptides3.Children[1]).Children.Count,
((DocNodeParent)docPeptides4.Children[1]).Children.Count);
// Relative to all peptides, should have been returned to original order
Assert.AreEqual(docPeptides2.FindNodeIndex(from), docPeptides4.FindNodeIndex(path));
// Make sure expected exceptions are thrown
Assert.IsNull(docPeptides4.FindNode(from));
AssertEx.ThrowsException <IdentityNotFoundException>(() =>
docPeptides4.MoveNode(from, to, out path));
AssertEx.ThrowsException <InvalidOperationException>(() =>
docPeptides2.MoveNode(from, docPeptides2.GetPathTo(0), out path));
AssertEx.ThrowsException <InvalidOperationException>(() =>
docPeptides3.MoveNode(docPeptides2.GetPathTo((int)SrmDocument.Level.Molecules, 0), to, out path));
AssertEx.ThrowsException <InvalidOperationException>(() =>
docPeptides3.MoveNode(docPeptides2.GetPathTo((int)SrmDocument.Level.Transitions, 0), to, out path));
}
