public void SettingsChangeTranGroups()
{
SrmDocument docFasta = CreateMixedDoc();
SrmSettings settings = docFasta.Settings;
// Add heavy mod
SrmDocument docFasta2 = docFasta.ChangeSettings(settings.ChangePeptideModifications(
m => m.ChangeModifications(IsotopeLabelType.heavy, new[] { new StaticMod("N-Terminal K", "K", ModTerminus.C, "H7", LabelAtoms.None, null, null) })));
CheckNTerminalKGroups(docFasta2);
Assert.AreEqual(docFasta.PeptideCount, docFasta2.PeptideCount);
// Add multiple charges with heavy mod
var newCharges = Adduct.ProtonatedFromCharges(2, 3, 4);
settings = docFasta2.Settings;
SrmDocument docFasta3 = docFasta2.ChangeSettings(settings.ChangeTransitionFilter(
f => f.ChangePeptidePrecursorCharges(newCharges)));
CheckNTerminalKGroups(docFasta3);
Assert.AreEqual(docFasta.PeptideCount, docFasta3.PeptideCount);
// Use charge that will cause filtering on instrument maximum m/z
docFasta2 = docFasta.ChangeSettings(settings.ChangeTransitionFilter(
f => f.ChangePeptidePrecursorCharges(Adduct.ProtonatedFromCharges(1))));
Assert.IsTrue(docFasta.PeptideTransitionGroupCount < docFasta2.PeptideTransitionGroupCount);
Assert.AreEqual(docFasta.PeptideCount, docFasta2.PeptideCount);
}
public void SettingsChangeTrans()
{
SrmDocument docFasta = CreateMixedDoc();
SrmSettings settings = docFasta.Settings;
SrmDocument docFastaNoP = docFasta.ChangeSettings(settings.ChangeTransitionFilter(
f => f.ChangeMeasuredIons(new MeasuredIon[0])));
// Fixed start and end positions
SrmDocument docFasta2 = CheckTranstions(docFastaNoP, "ion 1", "last ion", 1);
CheckTranstions(docFasta2, "ion 2", "last ion - 1", 3);
docFasta2 = CheckTranstions(docFastaNoP, "ion 3", "last ion - 2", 5);
CheckTranstions(docFasta2, "ion 4", "last ion - 3", 7);
// Check ion types including precursor
var docPrec = docFasta2.ChangeSettings(docFasta2.Settings.ChangeTransitionFilter(f =>
f.ChangePeptideIonTypes(new[] { IonType.y, IonType.precursor })));
Assert.AreEqual(docFasta2.PeptideTransitionCount + docFasta2.PeptideTransitionGroupCount, docPrec.PeptideTransitionCount);
docPrec = docFasta2.ChangeSettings(docFasta2.Settings.ChangeTransitionFilter(f =>
f.ChangePeptideIonTypes(new[] { IonType.precursor })));
Assert.AreEqual(docFasta2.PeptideTransitionGroupCount, docPrec.PeptideTransitionCount);
AssertEx.Serializable(docPrec, AssertEx.DocumentCloned);
// TODO: Finish this test
}
public static SrmDocument RecalculateAlignments(SrmDocument document, IProgressMonitor progressMonitor)
{
var newSources = ListAvailableRetentionTimeSources(document.Settings);
var newResultsSources = ListSourcesForResults(document.Settings.MeasuredResults, newSources);
var allLibraryRetentionTimes = ReadAllRetentionTimes(document, newSources);
var newFileAlignments = new List <FileRetentionTimeAlignments>();
IProgressStatus progressStatus = new ProgressStatus(@"Aligning retention times"); // CONSIDER: localize? Will users see this?
foreach (var retentionTimeSource in newResultsSources.Values)
{
progressStatus = progressStatus.ChangePercentComplete(100 * newFileAlignments.Count / newResultsSources.Count);
progressMonitor.UpdateProgress(progressStatus);
try
{
var fileAlignments = CalculateFileRetentionTimeAlignments(retentionTimeSource.Name, allLibraryRetentionTimes, progressMonitor);
newFileAlignments.Add(fileAlignments);
}
catch (OperationCanceledException)
{
progressMonitor.UpdateProgress(progressStatus.Cancel());
return(null);
}
}
var newDocRt = new DocumentRetentionTimes(newSources.Values, newFileAlignments);
var newDocument = document.ChangeSettings(document.Settings.ChangeDocumentRetentionTimes(newDocRt));
Debug.Assert(IsLoaded(newDocument));
progressMonitor.UpdateProgress(progressStatus.Complete());
return(newDocument);
}
private SrmDocument ConnectLibrarySpecs(SrmDocument document, string documentPath)
{
string docLibFile = null;
if (!string.IsNullOrEmpty(documentPath) && document.Settings.PeptideSettings.Libraries.HasDocumentLibrary)
{
docLibFile = BiblioSpecLiteSpec.GetLibraryFileName(documentPath);
if (!File.Exists(docLibFile))
{
Assert.Fail(Resources.CommandLine_ConnectLibrarySpecs_Error__Could_not_find_the_spectral_library__0__for_this_document_, docLibFile);
}
}
var settings = document.Settings.ConnectLibrarySpecs((library, librarySpec) =>
{
string name = library != null ? library.Name : librarySpec.Name;
LibrarySpec spec;
if (Settings.Default.SpectralLibraryList.TryGetValue(name, out spec))
{
if (File.Exists(spec.FilePath))
{
return(spec);
}
}
string fileName = library != null ? library.FileNameHint : Path.GetFileName(librarySpec.FilePath);
if (fileName != null)
{
// First look for the file name in the document directory
string pathLibrary = PathEx.FindExistingRelativeFile(documentPath, fileName);
if (pathLibrary != null)
{
return(CreateLibrarySpec(library, librarySpec, pathLibrary, true));
}
// In the user's default library directory
pathLibrary = Path.Combine(Settings.Default.LibraryDirectory, fileName);
if (File.Exists(pathLibrary))
{
return(CreateLibrarySpec(library, librarySpec, pathLibrary, false));
}
}
Assert.Fail(Resources.CommandLine_ConnectLibrarySpecs_Warning__Could_not_find_the_spectral_library__0_, name);
return(CreateLibrarySpec(library, librarySpec, null, false));
}, docLibFile);
if (ReferenceEquals(settings, document.Settings))
{
return(document);
}
// If the libraries were moved to disconnected state, then avoid updating
// the document tree for this change, or it will strip all the library
// information off the document nodes.
if (settings.PeptideSettings.Libraries.DisconnectedLibraries != null)
{
return(document.ChangeSettingsNoDiff(settings));
}
return(document.ChangeSettings(settings));
}
private SrmDocument ChangeQuantificationSettings(SrmDocument srmDocument, QuantificationSettings quantificationSettings)
{
return(srmDocument.ChangeSettings(
srmDocument.Settings.ChangePeptideSettings(
srmDocument.Settings.PeptideSettings.ChangeAbsoluteQuantification(
quantificationSettings))));
}
public void SettingsChangeMassCalcProps()
{
SrmDocument docFasta = CreateMixedDoc();
SrmSettings settings = docFasta.Settings;
// Use average precursor masses
SrmDocument docFasta2 = docFasta.ChangeSettings(settings.ChangeTransitionPrediction(
p => p.ChangePrecursorMassType(MassType.Average)));
// Average masses should be heavier that monoisotipic, and transitions should be unchanged
CheckMasses(docFasta, docFasta2, (before, after) => Assert.IsTrue(before < after), Assert.AreEqual);
// Use average fragment masses
settings = docFasta2.Settings.ChangeTransitionInstrument(instrument => instrument.ChangeMaxMz(1501)); // Keep all the new heavy transitions
SrmDocument docFasta3 = docFasta2.ChangeSettings(settings.ChangeTransitionPrediction(
p => p.ChangeFragmentMassType(MassType.Average)));
// Precursor masses should not have changed, and transitions should be heavier
CheckMasses(docFasta2, docFasta3, Assert.AreEqual, (before, after) => Assert.IsTrue(before < after));
// Change both back to all monoisotopic
settings = docFasta3.Settings;
SrmDocument docFasta4 = docFasta3.ChangeSettings(settings.ChangeTransitionPrediction(
p => p.ChangePrecursorMassType(MassType.Monoisotopic).ChangeFragmentMassType(MassType.Monoisotopic)));
// This should return the masses to their original values
CheckMasses(docFasta, docFasta4, Assert.AreEqual, Assert.AreEqual);
// TODO: Static modifications
}
protected override bool LoadBackground(IDocumentContainer container, SrmDocument document, SrmDocument docCurrent)
{
var lib = GetOptimizationLibrary(docCurrent);
if (lib != null && !lib.IsNone && !lib.IsUsable)
{
lib = LoadLibrary(container, lib);
}
if (lib == null || !ReferenceEquals(document.Id, container.Document.Id))
{
// Loading was cancelled or document changed
EndProcessing(document);
return(false);
}
SrmDocument docNew;
do
{
// Change the document to use the new library
docCurrent = container.Document;
if (!ReferenceEquals(GetOptimizationLibrary(docCurrent), GetOptimizationLibrary(container.Document)))
{
EndProcessing(document);
return(false);
}
docNew = docCurrent.ChangeSettings(docCurrent.Settings.ChangeTransitionPrediction(predict =>
predict.ChangeOptimizationLibrary(lib)));
}while (!CompleteProcessing(container, docNew, docCurrent));
return(true);
}
public SrmDocument AddDocumentSpectralLibrary(SrmDocument doc, LibrarySpec libSpec)
{
return(doc.ChangeSettings(doc.Settings.ChangePeptideLibraries(lib =>
{
var libSpecs = new List <LibrarySpec>();
var libs = new List <Library>();
if (libSpec.IsDocumentLibrary)
{
libSpecs.Add(libSpec);
libs.Add(DocLib);
int skipCount = lib.HasDocumentLibrary ? 1 : 0;
libSpecs.AddRange(lib.LibrarySpecs.Skip(skipCount));
libs.AddRange(lib.Libraries.Skip(skipCount));
lib = lib.ChangeDocumentLibrary(true);
}
else
{
for (int i = 0; i < lib.LibrarySpecs.Count; i++)
{
var spec = lib.LibrarySpecs[i];
if (spec.IsDocumentLibrary || spec.Name != libSpec.Name)
{
libSpecs.Add(spec);
libs.Add(lib.Libraries[i]);
}
}
libSpecs.Add(libSpec);
libs.Add(DocLib);
}
return lib.ChangeLibraries(libSpecs, libs);
})));
}
public static SrmDocument ToggleAuditLogging(SrmDocument doc, bool enable)
{
var newDoc = doc.ChangeSettings(
doc.Settings.ChangeDataSettings(doc.Settings.DataSettings.ChangeAuditLogging(enable)));
return(newDoc);
}
public void MultiLabelTypeListTest()
{
int startRev = 0;
SrmDocument document = new SrmDocument(SrmSettingsList.GetDefault().ChangeTransitionInstrument(inst => inst.ChangeMaxMz(1800)));
// Add some FASTA
IdentityPath pathRoot = IdentityPath.ROOT;
SrmDocument docFasta = document.ImportFasta(new StringReader(ExampleText.TEXT_FASTA_YEAST_LIB), false, pathRoot, out _);
const int initProt = 2, initPep = 26, initTran = 89;
AssertEx.IsDocumentState(docFasta, ++startRev, initProt, initPep, initTran);
// Add multiple heavy types
var settings = docFasta.Settings.ChangePeptideModifications(mods => new PeptideModifications(mods.StaticModifications,
new[]
{
new TypedModifications(LABEL_TYPE13_C, HEAVY_MODS_13_C),
new TypedModifications(LABEL_TYPE15_N, HEAVY_MODS_15_N)
}));
var docMulti = docFasta.ChangeSettings(settings);
// CONSIDER: make explicit S-Lens, cone voltage, CE etc roundtrip?
// docMulti.MoleculeTransitionGroups.FirstOrDefault().ChangeExplicitValues(ExplicitTransitionGroupValues.TEST)
// Make sure transition lists export to various formats and roundtrip
VerifyExportRoundTrip(new ThermoMassListExporter(docMulti), docFasta);
// Add Oxidation (M) as a static modification to challenge new mass list importing flexibility
VerifyExportRoundTrip(new AbiMassListExporter(AddOxidationM(docMulti)), AddOxidationM(docFasta));
VerifyExportRoundTrip(new AgilentMassListExporter(docMulti), docFasta);
VerifyExportRoundTrip(new WatersMassListExporter(docMulti), docFasta);
}
protected override void DoTest()
{
var document = new SrmDocument(SrmSettingsList.GetDefault());
var staticMods = document.Settings.PeptideSettings.Modifications.StaticModifications.ToList();
staticMods.Add(UniMod.GetModification("Phospho (ST)", true).ChangeVariable(true));
var heavyMods = new List <StaticMod> {
UniMod.GetModification("Label:13C(6)15N(4) (C-term R)", false)
};
document = document.ChangeSettings(document.Settings
.ChangePeptideModifications(mods => mods.ChangeStaticModifications(staticMods).ChangeHeavyModifications(heavyMods))
.ChangeTransitionFilter(filt => filt.ChangePrecursorCharges(new [] { 2, 3, 4, 5 })));
Assert.IsTrue(SkylineWindow.SetDocument(document, SkylineWindow.Document));
RunUI(() => SkylineWindow.Paste(TextUtil.LineSeparate(PEPTIDE_MODIFIED, PEPTIDE_UNMODIFIED)));
document = WaitForDocumentChangeLoaded(document);
RunUI(() => SkylineWindow.Paste(PEPTIDE_EXTRA));
var docPaste1 = WaitForDocumentChangeLoaded(document);
AssertEx.IsDocumentState(docPaste1, null, 2, 6, 44, 129);
TestErrorMessages();
TestUse();
}
private static SrmDocument ChangePeptideModifications(SrmDocument doc, IList <TypedModifications> typedHeavyMods)
{
var settingsNew =
doc.Settings.ChangePeptideModifications(mods => new PeptideModifications(mods.StaticModifications,
typedHeavyMods));
return(doc.ChangeSettings(settingsNew));
}
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 static double driftTimeMax = 13.799765403988133; // Known max drift time for this file - use to mimic resolving power logic for test purposes
private static SrmDocument InitWatersImsMseDocument(TestFilesDir testFilesDir,
IonMobilityWindowWidthCalculator.IonMobilityPeakWidthType driftPeakWidthCalcType,
bool withDriftTimeFilter, bool withDriftTimePredictor,
out string docPath)
{
var skyFile = withDriftTimePredictor ? "single_with_driftinfo.sky" : "single_no_driftinfo.sky";
docPath = testFilesDir.GetTestPath(skyFile);
var cmdline = new CommandLine();
Assert.IsTrue(cmdline.OpenSkyFile(docPath)); // Handles any path shifts in database files, like our .imdb file
SrmDocument doc = cmdline.Document;
// Cause library load and subsequent document update
using (var docContainer = new ResultsTestDocumentContainer(null, docPath))
{
docContainer.SetDocument(doc, null, true);
docContainer.AssertComplete();
doc = docContainer.Document;
double resolvingPower = 100; // Test was originally written with resolving power 100
double widthAtDtMax = 2 * driftTimeMax / resolvingPower;
var driftTimeWindowWidthCalculator = new IonMobilityWindowWidthCalculator(driftPeakWidthCalcType, resolvingPower, 0, widthAtDtMax);
if (withDriftTimeFilter && !withDriftTimePredictor)
{
// Use the bare drift times in the spectral library
var librarySpec = new BiblioSpecLiteSpec("drift test",
testFilesDir.GetTestPath("waters-mobility.filtered-scaled.blib"));
doc = doc.ChangeSettings(
doc.Settings.ChangePeptideLibraries(lib => lib.ChangeLibrarySpecs(new[] { librarySpec })).
ChangePeptidePrediction(p => p.ChangeLibraryDriftTimesWindowWidthCalculator(driftTimeWindowWidthCalculator)).
ChangePeptidePrediction(p => p.ChangeUseLibraryIonMobilityValues(true))
);
}
else if (withDriftTimeFilter)
{
doc = doc.ChangeSettings(
doc.Settings.ChangePeptideSettings(ps => ps.ChangePrediction(
ps.Prediction.ChangeDriftTimePredictor(ps.Prediction.IonMobilityPredictor.ChangeDriftTimeWindowWidthCalculator(driftTimeWindowWidthCalculator)))));
}
}
return(doc);
}
private SrmDocument EnsureAnnotation(SrmDocument document, string annotationName, bool addAnnotation,
IEnumerable <string> annotationNames)
{
var containsQAnnotation = annotationNames.Contains(annotationName);
if (!containsQAnnotation && addAnnotation)
{
var annotationTargets =
AnnotationDef.AnnotationTargetSet.OfValues(AnnotationDef.AnnotationTarget.precursor_result);
var newAnnotationDef = new AnnotationDef(annotationName, annotationTargets, AnnotationDef.AnnotationType.number,
new string[0]);
AnnotationDef existingAnnotationDef;
// CONSIDER: Throw error instead of overwriting?
if (!Settings.Default.AnnotationDefList.TryGetValue(annotationName, out existingAnnotationDef) &&
!Equals(existingAnnotationDef, newAnnotationDef))
{
Settings.Default.AnnotationDefList.SetValue(newAnnotationDef);
}
else
{
// Use the existing annotation
newAnnotationDef = existingAnnotationDef;
}
document = document.ChangeSettings(Document.Settings.ChangeAnnotationDefs(defs =>
{
var defsNew = defs.ToList();
defsNew.Add(newAnnotationDef);
return(defsNew);
}));
}
else if (containsQAnnotation && !AddAnnotation)
{
document = document.ChangeSettings(Document.Settings.ChangeAnnotationDefs(defs =>
{
var defsNew = defs.ToList();
defsNew.RemoveAll(def => Equals(def.Name, annotationName));
return(defsNew);
}));
var annotationNamesToKeep = document.Settings.DataSettings.AnnotationDefs.Select(def => def.Name).ToList();
document = (SrmDocument)document.StripAnnotationValues(annotationNamesToKeep);
}
return(document);
}
public void FullScanPrecursorTransitionsTest()
{
TestFilesDir testFilesDir = new TestFilesDir(TestContext, @"Test\FullScanPrecursor.zip");
string docPath = testFilesDir.GetTestPath("FullScanPrecursor.sky");
SrmDocument doc = ResultsUtil.DeserializeDocument(docPath);
AssertEx.IsDocumentState(doc, 0, 1, 4, 5, 52);
using (var docContainer = new ResultsTestDocumentContainer(doc, docPath))
{
var mitoLibSpec = new BiblioSpecLiteSpec("mito2", testFilesDir.GetTestPath("mito2.blib"));
doc = docContainer.ChangeLibSpecs(new[] { mitoLibSpec });
Assert.IsTrue(doc.IsLoaded);
// Switch to only precursor ions
var docPrecOnly = doc.ChangeSettings(doc.Settings.ChangeTransitionFilter(filter =>
filter.ChangePeptideIonTypes(new[] { IonType.precursor })));
// All precursors should have 3 precursor transitions (M, M+1 and M+2)
AssertEx.IsDocumentState(docPrecOnly, 3, 1, 4, 5, 15);
Assert.IsFalse(docPrecOnly.PeptideTransitions.Any(nodeTran => nodeTran.Transition.IonType != IonType.precursor));
// Use low resolution MS1 filtering
var docLowMs1 = docPrecOnly.ChangeSettings(docPrecOnly.Settings.ChangeTransitionFullScan(fs =>
fs.ChangePrecursorIsotopes(FullScanPrecursorIsotopes.Count, 1, null)
.ChangePrecursorResolution(FullScanMassAnalyzerType.qit, 0.5, null)));
// All precursors should have one precursor transition
AssertEx.IsDocumentState(docLowMs1, 4, 1, 4, 5, 5);
// Add y-ions to low resolution filtering
var docLowMs1Y = docLowMs1.ChangeSettings(docLowMs1.Settings.ChangeTransitionFilter(filter =>
filter.ChangePeptideIonTypes(new[] { IonType.precursor, IonType.y })));
AssertEx.IsDocumentState(docLowMs1Y, 5, 1, 4, 5, 33);
// Turn off MS1 filtering
var docNoMs1 = docPrecOnly.ChangeSettings(docPrecOnly.Settings.ChangeTransitionFullScan(fs =>
fs.ChangePrecursorIsotopes(FullScanPrecursorIsotopes.None, null, null)));
// One of the precursors should have no transitions, since its spectrum has no precursor match
AssertEx.IsDocumentState(docNoMs1, 4, 1, 4, 5, 4);
// Turn off MS/MS library matching
var docNoLibMatch = docNoMs1.ChangeSettings(docNoMs1.Settings.ChangeTransitionLibraries(lib =>
lib.ChangePick(TransitionLibraryPick.none)));
// All precursors should have a single precursor transition
AssertEx.IsDocumentState(docNoLibMatch, 5, 1, 4, 5, 5);
// Use library plus filter matching
var docLibPlusMatch = docNoMs1.ChangeSettings(docNoMs1.Settings.ChangeTransitionLibraries(lib =>
lib.ChangePick(TransitionLibraryPick.all_plus)));
// All precursors should have a single precursor transition
AssertEx.IsDocumentState(docLibPlusMatch, 5, 1, 4, 5, 5);
// Release the library stream, and dispose of the directory
docContainer.ChangeLibSpecs(new LibrarySpec[0]);
}
testFilesDir.Dispose();
}
private SrmDocument AddOxidationM(SrmDocument doc)
{
return(doc.ChangeSettings(
doc.Settings.ChangePeptideModifications(mod =>
{
var staticMods = mod.StaticModifications.ToList();
staticMods.Add(UniMod.GetModification("Oxidation (M)", true).ChangeVariable(false));
return mod.ChangeStaticModifications(staticMods);
})));
}
protected override bool LoadBackground(IDocumentContainer container, SrmDocument document, SrmDocument docCurrent)
{
var loadMonitor = new LoadMonitor(this, container, container.Document);
IPeakScoringModel scoringModel = new MProphetPeakScoringModel(
Path.GetFileNameWithoutExtension(container.DocumentFilePath), null as LinearModelParams,
MProphetPeakScoringModel.GetDefaultCalculators(docCurrent), true);
var targetDecoyGenerator = new TargetDecoyGenerator(docCurrent, scoringModel, this, loadMonitor);
// Get scores for target and decoy groups.
List <IList <float[]> > targetTransitionGroups, decoyTransitionGroups;
targetDecoyGenerator.GetTransitionGroups(out targetTransitionGroups, out decoyTransitionGroups);
if (!decoyTransitionGroups.Any())
{
throw new InvalidDataException();
}
// Set intial weights based on previous model (with NaN's reset to 0)
var initialWeights = new double[scoringModel.PeakFeatureCalculators.Count];
// But then set to NaN the weights that have unknown values for this dataset
for (var i = 0; i < initialWeights.Length; ++i)
{
if (!targetDecoyGenerator.EligibleScores[i])
{
initialWeights[i] = double.NaN;
}
}
var initialParams = new LinearModelParams(initialWeights);
// Train the model.
scoringModel = scoringModel.Train(targetTransitionGroups, decoyTransitionGroups, targetDecoyGenerator, initialParams, null, null, scoringModel.UsesSecondBest, true, loadMonitor);
SrmDocument docNew;
do
{
docCurrent = container.Document;
docNew = docCurrent.ChangeSettings(docCurrent.Settings.ChangePeptideIntegration(i =>
i.ChangeAutoTrain(false).ChangePeakScoringModel((PeakScoringModelSpec)scoringModel)));
// Reintegrate peaks
var resultsHandler = new MProphetResultsHandler(docNew, (PeakScoringModelSpec)scoringModel, _cachedFeatureScores);
resultsHandler.ScoreFeatures(loadMonitor);
if (resultsHandler.IsMissingScores())
{
throw new InvalidDataException(Resources.ImportPeptideSearchManager_LoadBackground_The_current_peak_scoring_model_is_incompatible_with_one_or_more_peptides_in_the_document_);
}
docNew = resultsHandler.ChangePeaks(loadMonitor);
}while (!CompleteProcessing(container, docNew, docCurrent));
return(true);
}
private void TestMinIonCount()
{
const string protein = ">sp|P62258|1433E_HUMAN 14-3-3 protein epsilon OS=H**o sapiens GN=YWHAE PE=1 SV=1\r\n" +
"MDDREDLVYQAKLAEQAERYDEMVESMKKVAGMDVELTVEERNLLSVAYKNVIGARRASW\r\n" +
"RIISSIEQKEENKGGEDKLKMIREYRQMVETELKLICCDILDVLDKHLIPAANTGESKVF\r\n" +
"YYKMKGDYHRYLAEFATGNDRKEAAENSLVAYKAASDIAMTELPPTHPIRLGLALNFSVF\r\n" +
"YYEILNSPDRACRLAKAAFDDAIAELDTLSEESYKDSTLIMQLLRDNLTLWTSDMQGDGE\r\n" +
"EQNKEALQDVEDENQ*";
SrmDocument doc = null;
RunUI(() =>
{
doc = SkylineWindow.DocumentUI;
Assert.IsTrue(SkylineWindow.LoadFile(GetTestPath("MinIonCount.sky")));
doc = WaitForDocumentChangeLoaded(doc);
SkylineWindow.Paste(protein);
});
doc = WaitForDocumentChange(doc);
var minIonCount = 6;
Assert.AreEqual(minIonCount, doc.Settings.TransitionSettings.Libraries.MinIonCount);
Assert.AreEqual(11, doc.PeptideCount);
foreach (var nodePepGroup in doc.MoleculeGroups)
{
foreach (var nodePep in nodePepGroup.Peptides)
{
Assert.AreNotEqual(0, nodePep.TransitionGroupCount);
foreach (var nodeTranGroup in nodePep.TransitionGroups)
{
Assert.IsTrue(nodeTranGroup.TransitionCount >= minIonCount);
}
}
}
minIonCount = 5;
RunUI(() => Assert.IsTrue(SkylineWindow.SetDocument(
doc.ChangeSettings(doc.Settings.ChangeTransitionLibraries(libraries => libraries.ChangeMinIonCount(minIonCount))), doc)));
doc = WaitForDocumentChange(doc);
Assert.AreEqual(minIonCount, doc.Settings.TransitionSettings.Libraries.MinIonCount);
Assert.AreEqual(12, doc.PeptideCount);
foreach (var nodePepGroup in doc.MoleculeGroups)
{
foreach (var nodePep in nodePepGroup.Peptides)
{
Assert.AreNotEqual(0, nodePep.TransitionGroupCount);
foreach (var nodeTranGroup in nodePep.TransitionGroups)
{
Assert.IsTrue(nodeTranGroup.TransitionCount >= minIonCount);
}
}
}
RunUI(() => SkylineWindow.SaveDocument());
}
/// <summary>
/// Ensure that the document peptide settings contain all of the necessary heavy label types (i.e. "heavy1", "heavy2", ...)
/// to accomodate the specified number of possible permutations.
/// </summary>
public SrmDocument EnsureLabelTypes(IProgressMonitor progressMonitor, SrmDocument document, int maxPermutationCount, List <IsotopeLabelType> partialLabelTypes)
{
if (partialLabelTypes.Count == 0)
{
partialLabelTypes.Add(IsotopeLabelType.light);
}
var labelTypesByName = document.Settings.PeptideSettings.Modifications.GetHeavyModificationTypes()
.ToDictionary(label => label.Name);
int maxSortValue = 0;
if (labelTypesByName.Any())
{
maxSortValue = labelTypesByName.Values.Max(label => label.SortOrder);
}
var labelTypesToAdd = new List <IsotopeLabelType>();
for (int i = partialLabelTypes.Count; i < maxPermutationCount - 1; i++)
{
if (progressMonitor.IsCanceled)
{
throw new OperationCanceledException();
}
var name = FullyHeavyLabelType.Name + i;
IsotopeLabelType labelType;
if (!labelTypesByName.TryGetValue(name, out labelType))
{
labelType = new IsotopeLabelType(name, ++maxSortValue);
labelTypesToAdd.Add(labelType);
}
partialLabelTypes.Add(labelType);
}
if (!labelTypesByName.ContainsKey(FullyHeavyLabelType.Name))
{
labelTypesToAdd.Add(FullyHeavyLabelType);
}
if (labelTypesToAdd.Any())
{
var settings = document.Settings;
var heavyModifications = settings.PeptideSettings.Modifications.HeavyModifications.ToList();
heavyModifications.AddRange(labelTypesToAdd.Select(labelType => new TypedModifications(labelType, ImmutableList.Empty <StaticMod>())));
var peptideModifications = settings.PeptideSettings.Modifications;
peptideModifications = new PeptideModifications(peptideModifications.StaticModifications, peptideModifications.MaxVariableMods, peptideModifications.MaxNeutralLosses,
heavyModifications, peptideModifications.InternalStandardTypes);
settings = settings.ChangePeptideSettings(settings.PeptideSettings.ChangeModifications(peptideModifications));
document = document.ChangeSettings(settings);
}
return(document);
}
public void SettingsChangeNotDoc()
{
SrmDocument docFasta = CreateMixedDoc();
SrmSettings settings = docFasta.Settings;
// Change declustering potential, collision energy, and retention time
var regressions = new DeclusterPotentialList();
regressions.AddDefaults();
var dpRegress = regressions["SCIEX"];
var collisions = new CollisionEnergyList();
collisions.AddDefaults();
var ceRegress = collisions["SCIEX"];
var calc = Settings.Default.RTScoreCalculatorList.GetDefaults().First();
var rtRegress = new RetentionTimeRegression("Test", calc, 3.5, 10.4, 12.8,
new MeasuredRetentionTime[0]);
SrmSettings settings2 = settings.ChangePeptidePrediction(p => p.ChangeRetentionTime(rtRegress)).
ChangeTransitionPrediction(p => p.ChangeCollisionEnergy(ceRegress).ChangeDeclusteringPotential(dpRegress));
SrmDocument docFasta2 = docFasta.ChangeSettings(settings2);
AssertEx.IsDocumentState(docFasta2, docFasta.RevisionIndex + 1, 3, 111, 352);
Assert.AreSame(docFasta.Children, docFasta2.Children);
Assert.AreNotEqual(docFasta.Settings, docFasta2.Settings);
// Change auto-select toggles
SrmSettings settings3 = settings.ChangePeptideFilter(f => f.ChangeAutoSelect(false)).
ChangeTransitionFilter(f => f.ChangeAutoSelect(false));
SrmDocument docFasta3 = docFasta.ChangeSettings(settings3);
AssertEx.IsDocumentState(docFasta3, docFasta.RevisionIndex + 1, 3, 111, 352);
Assert.AreSame(docFasta.Children, docFasta3.Children);
Assert.AreNotEqual(docFasta.Settings, docFasta3.Settings);
}
protected override bool LoadBackground(IDocumentContainer container, SrmDocument document, SrmDocument docCurrent)
{
var calc = GetIrtCalculator(docCurrent);
if (calc != null && !calc.IsUsable)
{
calc = LoadCalculator(container, calc);
}
if (calc == null || !ReferenceEquals(document.Id, container.Document.Id))
{
// Loading was cancelled or document changed
EndProcessing(document);
return(false);
}
var rtRegression = docCurrent.Settings.PeptideSettings.Prediction.RetentionTime;
var rtRegressionNew = !ReferenceEquals(calc, rtRegression.Calculator)
? rtRegression.ChangeCalculator(calc)
: rtRegression;
if (rtRegressionNew.IsAutoCalcRequired(docCurrent, null))
{
rtRegressionNew = AutoCalcRegressions(container, rtRegressionNew);
}
if (rtRegressionNew == null ||
!ReferenceEquals(document.Id, container.Document.Id) ||
// No change in the regression, including reference equal standard peptides
(Equals(rtRegression, rtRegressionNew) && rtRegression.SamePeptides(rtRegressionNew)))
{
// Loading was cancelled or document changed
EndProcessing(document);
return(false);
}
SrmDocument docNew;
do
{
// Change the document to use the new calculator and regression information.
docCurrent = container.Document;
if (!ReferenceEquals(rtRegression, docCurrent.Settings.PeptideSettings.Prediction.RetentionTime))
{
EndProcessing(document);
return(false);
}
docNew = docCurrent.ChangeSettings(docCurrent.Settings.ChangePeptidePrediction(predict =>
predict.ChangeRetentionTime(rtRegressionNew)));
}while (!CompleteProcessing(container, docNew, docCurrent));
return(true);
}
private static void ValidateRelativeRT(RelativeRT relativeRT, SrmDocument doc, string docPath, List <ChromatogramSet> listChromatograms)
{
FileEx.SafeDelete(Path.ChangeExtension(docPath, ChromatogramCache.EXT));
SrmSettings settings = doc.Settings.ChangePeptideModifications(mods =>
mods.ChangeHeavyModifications(
mods.HeavyModifications.Select(m => m.ChangeRelativeRT(relativeRT)).ToArray()));
var docMods = doc.ChangeSettings(settings);
var docResults = docMods.ChangeMeasuredResults(new MeasuredResults(listChromatograms));
var docContainer = new ResultsTestDocumentContainer(docMods, docPath);
Assert.IsTrue(docContainer.SetDocument(docResults, docMods, true));
docContainer.AssertComplete();
docContainer.Release();
}
private static SrmDocument CreateLibraryDocument(SrmSettings settings, string textFasta, bool peptideList,
TestDocumentContainer docContainer, BackgroundLoader libraryManager, out int startRev)
{
startRev = 0;
SrmDocument document = new SrmDocument(SrmSettingsList.GetDefault0_6());
Assert.IsTrue(docContainer.SetDocument(document, null));
// Register after first set document
libraryManager.Register(docContainer);
// Add libraries
SrmDocument docLibraries = document.ChangeSettings(settings);
++startRev;
// Add some FASTA
IdentityPath path = IdentityPath.ROOT;
SrmDocument docFasta = docLibraries.ImportFasta(new StringReader(textFasta), peptideList, path, out path);
++startRev;
// Until libraries are loaded, only the sequences should appear
if (!peptideList)
{
AssertEx.IsDocumentState(docFasta, startRev, textFasta.Count(c => c == '>'), 0, 0);
}
// Run the library load
Assert.IsTrue(docContainer.SetDocument(docFasta, document, true));
++startRev;
// After library load completes peptides and transitions should have expected library info
SrmDocument docLoaded = docContainer.Document;
// Check expected library inforamation
foreach (var nodePeptide in docLoaded.Peptides)
{
Assert.IsNull(nodePeptide.Rank);
}
foreach (var nodeTran in docLoaded.PeptideTransitions)
{
Assert.IsTrue(nodeTran.HasLibInfo);
Assert.IsTrue(nodeTran.LibInfo.Rank <= 3);
}
return(docLoaded);
}
public static SrmDocument AddRetentionTimePredictor(SrmDocument doc, LibrarySpec libSpec)
{
var calc = new RCalcIrt(
Helpers.GetUniqueName(libSpec.Name, Settings.Default.RTScoreCalculatorList.Select(lib => lib.Name).ToArray()),
libSpec.FilePath);
var predictor = new RetentionTimeRegression(
Helpers.GetUniqueName(libSpec.Name, Settings.Default.RetentionTimeList.Select(rt => rt.Name).ToArray()),
calc, null, null, DEFAULT_RT_WINDOW, new List <MeasuredRetentionTime>());
Settings.Default.RTScoreCalculatorList.Add(calc);
Settings.Default.RetentionTimeList.Add(predictor);
return(doc.ChangeSettings(
doc.Settings.ChangePeptideSettings(
doc.Settings.PeptideSettings.ChangePrediction(
doc.Settings.PeptideSettings.Prediction.ChangeRetentionTime(predictor)))));
}
public static SrmDocument PrepareImportFasta(SrmDocument document)
{
// First preserve the state of existing document nodes in the tree
// Todo: There are better ways to do this than this brute force method; revisit later.
if (document.PeptideGroupCount > 0)
{
document = ChangeAutoManageChildren(document, PickLevel.all, false);
}
var pick = document.Settings.PeptideSettings.Libraries.Pick;
if (pick != PeptidePick.library && pick != PeptidePick.both)
{
document = document.ChangeSettings(document.Settings.ChangePeptideLibraries(lib => lib.ChangePick(PeptidePick.library)));
}
return(document);
}
public SrmDocument AddDocumentSpectralLibrary(SrmDocument doc, LibrarySpec libSpec)
{
return(doc.ChangeSettings(doc.Settings.ChangePeptideLibraries(lib =>
{
int skipCount = lib.HasDocumentLibrary ? 1 : 0;
var libSpecs = new List <LibrarySpec> {
libSpec
};
libSpecs.AddRange(lib.LibrarySpecs.Skip(skipCount));
var libs = new List <Library> {
DocLib
};
libs.AddRange(lib.Libraries.Skip(skipCount));
return lib.ChangeDocumentLibrary(true).ChangeLibraries(libSpecs, libs);
})));
}
private static SrmDocument CheckTranstions(SrmDocument document, string startName, string endName, int ionDiff)
{
SrmSettings settings = document.Settings;
SrmDocument docNew = document.ChangeSettings(settings.ChangeTransitionFilter(
f => f.ChangeFragmentRangeFirstName(startName).ChangeFragmentRangeLastName(endName)).
ChangeTransitionInstrument(i => i.ChangeMaxMz(5000)));
// length-n ions
foreach (PeptideDocNode nodePeptide in docNew.Peptides)
{
Assert.AreEqual(Math.Max(0, nodePeptide.Peptide.Sequence.Length - ionDiff),
nodePeptide.TransitionCount);
}
return(docNew);
}
public void VerifySerialization(ListData listData)
{
var xmlSerializer = new XmlSerializer(typeof(ListData));
var stream = new MemoryStream();
xmlSerializer.Serialize(stream, listData);
stream.Seek(0, SeekOrigin.Begin);
var roundTrip = xmlSerializer.Deserialize(stream);
Assert.AreEqual(listData, roundTrip);
var document = new SrmDocument(SrmSettingsList.GetDefault());
document = document.ChangeSettings(
document.Settings.ChangeDataSettings(
document.Settings.DataSettings.ChangeListDefs(new[] { listData })));
AssertEx.Serializable(document);
}
private static SrmDocument InitWiffDocument(TestFilesDir testFilesDir)
{
const LabelAtoms labelAtoms = LabelAtoms.C13 | LabelAtoms.N15;
List <StaticMod> heavyMods = new List <StaticMod>
{
new StaticMod("Heavy K", "K", ModTerminus.C, null, labelAtoms, null, null),
new StaticMod("Heavy R", "R", ModTerminus.C, null, labelAtoms, null, null),
};
SrmSettings settings = SrmSettingsList.GetDefault();
settings = settings.ChangePeptideModifications(mods => mods.ChangeHeavyModifications(heavyMods));
SrmDocument doc = new SrmDocument(settings);
IdentityPath selectPath;
string path = testFilesDir.GetTestPath("051309_transition list.csv");
// Product m/z out of range
var docError = doc;
List <MeasuredRetentionTime> irtPeptides;
List <SpectrumMzInfo> librarySpectra;
List <TransitionImportErrorInfo> errorList;
var inputs = new MassListInputs(path)
{
FormatProvider = CultureInfo.InvariantCulture,
Separator = TextUtil.SEPARATOR_CSV
};
docError.ImportMassList(inputs, null, out selectPath, out irtPeptides, out librarySpectra, out errorList);
Assert.AreEqual(errorList.Count, 1);
AssertEx.AreComparableStrings(TextUtil.SpaceSeparate(Resources.MassListRowReader_CalcTransitionExplanations_The_product_m_z__0__is_out_of_range_for_the_instrument_settings__in_the_peptide_sequence__1_,
Resources.MassListRowReader_CalcPrecursorExplanations_Check_the_Instrument_tab_in_the_Transition_Settings),
errorList[0].ErrorMessage,
2);
Assert.AreEqual(errorList[0].Column, 1);
Assert.AreEqual(errorList[0].Row, 19);
doc = doc.ChangeSettings(settings.ChangeTransitionInstrument(inst => inst.ChangeMaxMz(1800)));
inputs = new MassListInputs(path)
{
FormatProvider = CultureInfo.InvariantCulture,
Separator = TextUtil.SEPARATOR_CSV
};
doc = doc.ImportMassList(inputs, null, out selectPath);
AssertEx.IsDocumentState(doc, 2, 9, 9, 18, 54);
return(doc);
}
protected override void DoTest()
{
var document = new SrmDocument(SrmSettingsList.GetDefault());
var staticMods = document.Settings.PeptideSettings.Modifications.StaticModifications.ToList();
staticMods.Add(UniMod.GetModification("Phospho (ST)", true).ChangeVariable(true));
var heavyMods = new List<StaticMod> {UniMod.GetModification("Label:13C(6)15N(4) (C-term R)", false)};
document = document.ChangeSettings(document.Settings
.ChangePeptideModifications(mods => mods.ChangeStaticModifications(staticMods).ChangeHeavyModifications(heavyMods))
.ChangeTransitionFilter(filt => filt.ChangePrecursorCharges(new [] {2, 3, 4, 5})));
Assert.IsTrue(SkylineWindow.SetDocument(document, SkylineWindow.Document));
RunUI(() => SkylineWindow.Paste(TextUtil.LineSeparate(PEPTIDE_MODIFIED, PEPTIDE_UNMODIFIED)));
document = WaitForDocumentChangeLoaded(document);
RunUI(() => SkylineWindow.Paste(PEPTIDE_EXTRA));
var docPaste1 = WaitForDocumentChangeLoaded(document);
AssertEx.IsDocumentState(docPaste1, null, 2, 6, 44, 129);
TestErrorMessages();
TestUse();
}
private SrmDocument ConnectOptimizationDatabase(SrmDocument document, string documentPath)
{
var settings = document.Settings.ConnectOptimizationDatabase(lib => FindOptimizationDatabase(documentPath, lib));
if (settings == null)
return null;
if (ReferenceEquals(settings, document.Settings))
return document;
return document.ChangeSettings(settings);
}
private bool ImportSearchInternal(CommandArgs commandArgs, ref SrmDocument doc)
{
var progressMonitor = new CommandProgressMonitor(_out, new ProgressStatus(String.Empty));
var import = new ImportPeptideSearch
{
SearchFilenames = commandArgs.SearchResultsFiles.ToArray(),
CutoffScore = commandArgs.CutoffScore.GetValueOrDefault()
};
// Build library
var builder = import.GetLibBuilder(doc, commandArgs.Saving ? commandArgs.SaveFile : commandArgs.SkylineFile, commandArgs.IncludeAmbiguousMatches);
ImportPeptideSearch.ClosePeptideSearchLibraryStreams(doc);
_out.WriteLine(Resources.CommandLine_ImportSearch_Creating_spectral_library_from_files_);
foreach (var file in commandArgs.SearchResultsFiles)
_out.WriteLine(Path.GetFileName(file));
if (!builder.BuildLibrary(progressMonitor))
return false;
if (!string.IsNullOrEmpty(builder.AmbiguousMatchesMessage))
_out.WriteLine(builder.AmbiguousMatchesMessage);
var docLibSpec = builder.LibrarySpec.ChangeDocumentLibrary(true);
_out.WriteLine(Resources.CommandLine_ImportSearch_Loading_library);
var libraryManager = new LibraryManager();
if (!import.LoadPeptideSearchLibrary(libraryManager, docLibSpec, progressMonitor))
return false;
doc = import.AddDocumentSpectralLibrary(doc, docLibSpec);
if (doc == null)
return false;
if (!import.VerifyRetentionTimes(import.GetFoundResultsFiles().Select(f => f.Path)))
{
_out.WriteLine(TextUtil.LineSeparate(
Resources.ImportPeptideSearchDlg_NextPage_The_document_specific_spectral_library_does_not_have_valid_retention_times_,
Resources.ImportPeptideSearchDlg_NextPage_Please_check_your_peptide_search_pipeline_or_contact_Skyline_support_to_ensure_retention_times_appear_in_your_spectral_libraries_));
return false;
}
// Look for results files to import
import.InitializeSpectrumSourceFiles(doc);
import.UpdateSpectrumSourceFilesFromDirs(import.GetDirsToSearch(Path.GetDirectoryName(commandArgs.SkylineFile)), false, null);
var missingResultsFiles = import.GetMissingResultsFiles().ToArray();
if (missingResultsFiles.Any())
{
foreach (var file in missingResultsFiles)
{
if (doc.Settings.HasResults && doc.Settings.MeasuredResults.FindMatchingMSDataFile(new MsDataFilePath(file)) != null)
continue;
_out.WriteLine(Resources.CommandLine_ImportSearch_Warning__Unable_to_locate_results_file___0__, Path.GetFileName(file));
}
}
// Add all modifications, if requested
if (commandArgs.AcceptAllModifications)
{
import.InitializeModifications(doc);
var foundMods = import.GetMatchedMods().Count();
var newModifications = new PeptideModifications(import.MatcherPepMods.StaticModifications,
new[] {new TypedModifications(IsotopeLabelType.heavy, import.MatcherHeavyMods)});
var newSettings = import.AddModifications(doc, newModifications);
if (!ReferenceEquals(doc.Settings, newSettings))
{
if (foundMods != 1)
_out.WriteLine(Resources.CommandLine_ImportSearch_Adding__0__modifications_, foundMods);
else
_out.WriteLine(Resources.CommandLine_ImportSearch_Adding_1_modification_);
doc = doc.ChangeSettings(newSettings);
doc.Settings.UpdateDefaultModifications(false);
}
}
// Import FASTA
if (commandArgs.ImportingFasta)
{
_out.WriteLine(Resources.CommandLine_ImportFasta_Importing_FASTA_file__0____, Path.GetFileName(commandArgs.FastaPath));
doc = ImportPeptideSearch.PrepareImportFasta(doc);
int emptyProteins;
try
{
IdentityPath firstAdded, nextAdd;
doc = ImportPeptideSearch.ImportFasta(doc, commandArgs.FastaPath, progressMonitor, null,
out firstAdded, out nextAdd, out emptyProteins);
}
catch (Exception x)
{
_out.WriteLine(Resources.CommandLine_Run_Error__Failed_importing_the_file__0____1_, commandArgs.FastaPath, x.Message);
_doc = doc;
return true; // So that document will be saved with the new library
}
if (emptyProteins > 0 && !commandArgs.KeepEmptyProteins)
{
doc = ImportPeptideSearch.RemoveEmptyProteins(doc);
}
}
// Import results
_doc = doc;
ImportFoundResultsFiles(commandArgs, import);
return true;
}
protected override bool LoadBackground(IDocumentContainer container, SrmDocument document, SrmDocument docCurrent)
{
var calc = GetIrtCalculator(docCurrent);
if (calc != null && !calc.IsUsable)
calc = LoadCalculator(container, calc);
if (calc == null || !ReferenceEquals(document.Id, container.Document.Id))
{
// Loading was cancelled or document changed
EndProcessing(document);
return false;
}
var rtRegression = docCurrent.Settings.PeptideSettings.Prediction.RetentionTime;
var rtRegressionNew = !ReferenceEquals(calc, rtRegression.Calculator)
? rtRegression.ChangeCalculator(calc)
: rtRegression;
if (rtRegressionNew.IsAutoCalcRequired(docCurrent, null))
rtRegressionNew = AutoCalcRegressions(container, rtRegressionNew);
if (rtRegressionNew == null ||
!ReferenceEquals(document.Id, container.Document.Id) ||
// No change in the regression, including reference equal standard peptides
(Equals(rtRegression, rtRegressionNew) && rtRegression.SamePeptides(rtRegressionNew)))
{
// Loading was cancelled or document changed
EndProcessing(document);
return false;
}
SrmDocument docNew;
do
{
// Change the document to use the new calculator and regression information.
docCurrent = container.Document;
if (!ReferenceEquals(rtRegression, docCurrent.Settings.PeptideSettings.Prediction.RetentionTime))
return false;
docNew = docCurrent.ChangeSettings(docCurrent.Settings.ChangePeptidePrediction(predict =>
predict.ChangeRetentionTime(rtRegressionNew)));
}
while (!CompleteProcessing(container, docNew, docCurrent));
return true;
}
private SrmDocument ConnectLibrarySpecs(SrmDocument document, string documentPath)
{
string docLibFile = null;
if (!string.IsNullOrEmpty(documentPath) && document.Settings.PeptideSettings.Libraries.HasDocumentLibrary)
{
docLibFile = BiblioSpecLiteSpec.GetLibraryFileName(documentPath);
if (!File.Exists(docLibFile))
{
_out.WriteLine(Resources.CommandLine_ConnectLibrarySpecs_Error__Could_not_find_the_spectral_library__0__for_this_document_, docLibFile);
return null;
}
}
var settings = document.Settings.ConnectLibrarySpecs(library =>
{
LibrarySpec spec;
if (Settings.Default.SpectralLibraryList.TryGetValue(library.Name, out spec))
{
if (File.Exists(spec.FilePath))
return spec;
}
string fileName = library.FileNameHint;
if (fileName != null)
{
// First look for the file name in the document directory
string pathLibrary = Path.Combine(Path.GetDirectoryName(documentPath) ?? string.Empty, fileName);
if (File.Exists(pathLibrary))
return library.CreateSpec(pathLibrary).ChangeDocumentLocal(true);
// In the user's default library directory
pathLibrary = Path.Combine(Settings.Default.LibraryDirectory, fileName);
if (File.Exists(pathLibrary))
return library.CreateSpec(pathLibrary);
}
_out.WriteLine(Resources.CommandLine_ConnectLibrarySpecs_Warning__Could_not_find_the_spectral_library__0_, library.Name);
return library.CreateSpec(null);
}, docLibFile);
if (ReferenceEquals(settings, document.Settings))
return document;
// If the libraries were moved to disconnected state, then avoid updating
// the document tree for this change, or it will strip all the library
// information off the document nodes.
if (settings.PeptideSettings.Libraries.DisconnectedLibraries != null)
return document.ChangeSettingsNoDiff(settings);
return document.ChangeSettings(settings);
}
public void VariableModSerializeTest()
{
SrmDocument document = new SrmDocument(SrmSettingsList.GetDefault());
IdentityPath path = IdentityPath.ROOT;
var settings = document.Settings;
var modsDefault = settings.PeptideSettings.Modifications;
var listStaticMods = new List<StaticMod>(modsDefault.StaticModifications)
{
VAR_MET_OXIDIZED,
VAR_MET_AMONIA_ADD,
VAR_ASP_WATER_ADD
};
var docVarMods = document.ChangeSettings(settings.ChangePeptideModifications(mods =>
mods.ChangeStaticModifications(listStaticMods.ToArray())));
var docVmYeast = docVarMods.ImportFasta(new StringReader(ExampleText.TEXT_FASTA_YEAST), false, path, out path);
Assert.AreEqual(315, GetVariableModCount(docVmYeast));
AssertEx.Serializable(docVmYeast, 3, AssertEx.DocumentCloned);
}
private static void ValidateLibraryDocs(SrmDocument docTarget, SrmDocument docActual, LibraryManager libraryManager)
{
var docContainer = new TestDocumentContainer();
libraryManager.Register(docContainer);
try
{
AssertEx.IsDocumentState(docActual, 0, docTarget.PeptideGroupCount, docTarget.PeptideCount,
docTarget.PeptideTransitionGroupCount, docTarget.PeptideTransitionCount);
docActual = docActual.ChangeSettings(docActual.Settings.ConnectLibrarySpecs(FindLibrarySpec));
Assert.IsTrue(docContainer.SetDocument(docActual, null, true));
SrmDocument docLoaded = docContainer.Document;
AssertEx.DocumentCloned(docTarget, docLoaded);
// Assert.IsTrue(ArrayUtil.ReferencesEqual(docActual.Transitions.ToArray(), docLoaded.Transitions.ToArray()));
// Assert.IsTrue(ArrayUtil.ReferencesEqual(docActual.TransitionGroups.ToArray(), docLoaded.TransitionGroups.ToArray()));
// Assert.IsTrue(ArrayUtil.ReferencesEqual(docActual.Peptides.ToArray(), docLoaded.Peptides.ToArray()));
Assert.IsTrue(ArrayUtil.ReferencesEqual(docActual.Children, docLoaded.Children));
}
finally
{
libraryManager.Unregister(docContainer);
}
}
protected override void DoTest()
{
// Set up initial document quickly, without involving UI
SrmDocument document = new SrmDocument(SrmSettingsList.GetDefault());
var staticMods = new List<StaticMod>(document.Settings.PeptideSettings.Modifications.StaticModifications);
staticMods.AddRange(new[]
{
new StaticMod("Phospho", "S,T,Y", null, true, "PO3H", LabelAtoms.None,
RelativeRT.Matching, null, null, new[] {new FragmentLoss("PO4H3")}),
new StaticMod("K(GlyGly)", "K", null, true, "N2H6C4O2", LabelAtoms.None,
RelativeRT.Matching, null, null, null),
});
document = document.ChangeSettings(document.Settings.ChangePeptideModifications(mods =>
mods.ChangeStaticModifications(staticMods).ChangeMaxNeutralLosses(2)));
Assert.IsTrue(SkylineWindow.SetDocument(document, SkylineWindow.Document));
RunUI(() => SkylineWindow.Paste(TRANSITIONLIST_CSV_MODLOSS_CLIPBOARD_TEXT));
var docPaste1 = WaitForDocumentChange(document);
AssertEx.IsDocumentState(docPaste1, null, 3, 4, 12); // revision # is hard to predict with background loaders running
Assert.AreEqual(4, GetVariableModCount(docPaste1));
Assert.AreEqual(6, GetLossCount(docPaste1, 1));
string insertListText = I18n(TRANSITIONS_MODLOSS_CLIPBOARD_TEXT);
SetClipboardTextUI(insertListText);
RunDlg<PasteDlg>(SkylineWindow.ShowPasteTransitionListDlg, insertTransDlg =>
{
insertTransDlg.IsMolecule = false; // Make sure it's ready to accept peptides rather than small molecules
insertTransDlg.PasteTransitions();
insertTransDlg.OkDialog();
});
WaitForProteinMetadataBackgroundLoaderCompletedUI();
// Nothing should have changed
RunUI(() => Assert.AreSame(docPaste1, SkylineWindow.DocumentUI));
// Revert to the original empty document
RunUI(SkylineWindow.Undo);
Assert.AreSame(document, SkylineWindow.Document);
RunDlg<PasteDlg>(SkylineWindow.ShowPasteTransitionListDlg, insertTransDlg =>
{
insertTransDlg.PasteTransitions();
insertTransDlg.OkDialog();
});
var docInsert1 = WaitForDocumentChange(document);
AssertEx.IsDocumentState(docInsert1, null, 3, 4, 12); // revision # is hard to predict with background loaders running
Assert.AreEqual(4, GetVariableModCount(docInsert1));
Assert.AreEqual(6, GetLossCount(docInsert1, 1));
string insertPart1 = I18n(TRANSITIONS_PREC_PART1_CLIPBOARD_TEXT);
string insertPart2 = I18n(TRANSITIONS_PREC_PART2_CLIPBOARD_TEXT);
string insertSep = I18n(TRANSITIONS_PREC_SEP_CLIPBOARD_TEXT);
RunDlg<PasteDlg>(SkylineWindow.ShowPasteTransitionListDlg, insertTransDlg =>
{
// Check error and grid cell selection for a bad product m/z
VerifyTransitionListError(insertTransDlg, insertListText, 757.420279, 888.8888, 8, 2);
// Non-numeric product m/z
VerifyTransitionListError(insertTransDlg, insertListText, 908.447222, "x", Resources.PasteDlg_AddTransitionList_The_product_m_z_must_be_a_number_, 1, 2);
// Check error and grid cell selection for a bad precursor m/z
VerifyTransitionListError(insertTransDlg, insertListText, 648.352161, 777.7777, 6, 1);
// Non-numeric precursor m/z
VerifyTransitionListError(insertTransDlg, insertListText, 762.033412, "x", Resources.PasteDlg_AddTransitionList_The_precursor_m_z_must_be_a_number_, 0, 1);
// Empty peptide
VerifyTransitionListError(insertTransDlg, insertListText, "TISQSSSLKSSSNSNK", "", Resources.PasteDlg_ListPeptideSequences_The_peptide_sequence_cannot_be_blank, 9, 0);
// Bad peptide
VerifyTransitionListError(insertTransDlg, insertListText, "TISQSSSLKSSSNSNK", "BBBbBBBR", Resources.PasteDlg_ListPeptideSequences_This_peptide_sequence_contains_invalid_characters, 9, 0);
// No mods explain all transitions
VerifyTransitionListError(insertTransDlg, insertPart1 + insertPart2, null, null, Resources.PeptideGroupBuilder_AppendTransition_Failed_to_explain_all_transitions_for_0__m_z__1__with_a_single_set_of_modifications, 3, 0, 2);
// Finally a working set of transitions
SetClipboardText(insertPart1 + insertSep + insertPart2);
insertTransDlg.PasteTransitions();
insertTransDlg.OkDialog();
});
var docInsert2 = WaitForDocumentChange(docInsert1);
AssertEx.IsDocumentState(docInsert2, null, 4, 7, 21); // revision # is hard to predict with background loaders running
Assert.AreEqual(7, GetVariableModCount(docInsert2));
Assert.AreEqual(11, GetLossCount(docInsert2, 1));
}
public void VariableModImportListTest()
{
// TODO: Deal with multiple variable modifications that produce the same
// precursor mass but different product ion masses
SrmDocument document = new SrmDocument(SrmSettingsList.GetDefault());
var staticMods = new List<StaticMod>(document.Settings.PeptideSettings.Modifications.StaticModifications);
staticMods.AddRange(new[]
{
new StaticMod("Met Sulfoxide", "M", null, true, "O", LabelAtoms.None,
RelativeRT.Matching, null, null, new[] { new FragmentLoss("SOCH4") }),
new StaticMod("Met Sulfone", "M", null, true, "O2", LabelAtoms.None,
RelativeRT.Matching, null, null, null),
new StaticMod("Phospho", "S,T,Y", null, true, "PO3H", LabelAtoms.None,
RelativeRT.Matching, null, null, new[] {new FragmentLoss("PO4H3")}),
new StaticMod("K(GlyGly)", "K", null, true, "N2H6C4O2", LabelAtoms.None,
RelativeRT.Matching, null, null, null),
});
document = document.ChangeSettings(document.Settings.ChangePeptideModifications(mods =>
mods.ChangeStaticModifications(staticMods)));
IdentityPath pathTo;
List<MeasuredRetentionTime> irtPeptides;
List<SpectrumMzInfo> librarySpectra;
List<TransitionImportErrorInfo> errorList;
var inputsPhospho = new MassListInputs(TEXT_PHOSPHO_TRANSITION_LIST, CultureInfo.InvariantCulture, TextUtil.SEPARATOR_CSV);
document.ImportMassList(inputsPhospho, null, out pathTo, out irtPeptides, out librarySpectra, out errorList);
Assert.AreEqual(27, errorList.Count);
AssertEx.AreComparableStrings(TextUtil.SpaceSeparate(Resources.MassListRowReader_CalcTransitionExplanations_The_product_m_z__0__is_out_of_range_for_the_instrument_settings__in_the_peptide_sequence__1_,
Resources.MassListRowReader_CalcPrecursorExplanations_Check_the_Instrument_tab_in_the_Transition_Settings),
errorList[0].ErrorMessage,
2);
Assert.AreEqual(1, errorList[0].Column);
Assert.AreEqual(40, errorList[0].Row);
var docHighMax = document.ChangeSettings(document.Settings.ChangeTransitionInstrument(inst => inst.ChangeMaxMz(1800)));
var docList = docHighMax.ImportMassList(inputsPhospho, null, out pathTo);
AssertEx.Serializable(docList);
AssertEx.IsDocumentState(docList, 3, 68, 134, 157, 481);
foreach (var nodeTran in docList.PeptideTransitions)
{
var it = nodeTran.Transition.IonType;
Assert.IsTrue(it == IonType.y || it == IonType.b || it == IonType.precursor, "Found unexpected non b, y or precursor ion type.");
}
var inputsMultiLoss = new MassListInputs(TEXT_PHOSPHO_MULTI_LOSS, CultureInfo.InvariantCulture, TextUtil.SEPARATOR_CSV);
docHighMax.ImportMassList(inputsMultiLoss, null, out pathTo, out irtPeptides, out librarySpectra, out errorList);
Assert.AreEqual(5, errorList.Count);
AssertEx.AreComparableStrings(Resources.MassListRowReader_CalcTransitionExplanations_Product_m_z_value__0__in_peptide__1__has_no_matching_product_ion,
errorList[0].ErrorMessage,
2);
Assert.AreEqual(1, errorList[0].Column);
Assert.AreEqual(2, errorList[0].Row);
var docMultiLos = docHighMax.ChangeSettings(docHighMax.Settings.ChangePeptideModifications(mods =>
mods.ChangeMaxNeutralLosses(2)));
docList = docMultiLos.ImportMassList(inputsMultiLoss, null, out pathTo);
AssertEx.IsDocumentState(docList, 4, 4, 4, 12);
}
/// <summary>
/// Changes collision energy and declustering potential settings to their
/// default values for an instrument type.
/// </summary>
/// <param name="document">Document to change</param>
/// <param name="ceNameDefault">Default name for CE</param>
/// <param name="dpNameDefault">Default name for DP</param>
private static SrmDocument ChangeInstrumentTypeSettings(SrmDocument document, string ceNameDefault, string dpNameDefault)
{
var ceList = Settings.Default.CollisionEnergyList;
CollisionEnergyRegression ce;
if (!ceList.TryGetValue(ceNameDefault, out ce))
{
foreach (var ceDefault in ceList.GetDefaults())
{
if (ceDefault.Name.StartsWith(ceNameDefault))
ce = ceDefault;
}
}
var dpList = Settings.Default.DeclusterPotentialList;
DeclusteringPotentialRegression dp = null;
if (dpNameDefault != null && !dpList.TryGetValue(dpNameDefault, out dp))
{
foreach (var dpDefault in dpList.GetDefaults())
{
if (dpDefault.Name.StartsWith(dpNameDefault))
dp = dpDefault;
}
}
return document.ChangeSettings(document.Settings.ChangeTransitionPrediction(
predict =>
{
if (ce != null)
predict = predict.ChangeCollisionEnergy(ce);
if (dp != null)
predict = predict.ChangeDeclusteringPotential(dp);
return predict;
}));
}
private SrmDocument EnsureAnnotation(SrmDocument document, string annotationName, bool addAnnotation,
IEnumerable<string> annotationNames)
{
var containsQAnnotation = annotationNames.Contains(annotationName);
if (!containsQAnnotation && addAnnotation)
{
var annotationTargets =
AnnotationDef.AnnotationTargetSet.OfValues(AnnotationDef.AnnotationTarget.precursor_result);
var newAnnotationDef = new AnnotationDef(annotationName, annotationTargets, AnnotationDef.AnnotationType.number,
new string[0]);
AnnotationDef existingAnnotationDef;
// CONSIDER: Throw error instead of overwriting?
if (!Settings.Default.AnnotationDefList.TryGetValue(annotationName, out existingAnnotationDef) &&
!Equals(existingAnnotationDef, newAnnotationDef))
{
Settings.Default.AnnotationDefList.SetValue(newAnnotationDef);
}
else
{
// Use the existing annotation
newAnnotationDef = existingAnnotationDef;
}
document = document.ChangeSettings(Document.Settings.ChangeAnnotationDefs(defs =>
{
var defsNew = defs.ToList();
defsNew.Add(newAnnotationDef);
return defsNew;
}));
}
else if (containsQAnnotation && !AddAnnotation)
{
document = document.ChangeSettings(Document.Settings.ChangeAnnotationDefs(defs =>
{
var defsNew = defs.ToList();
defsNew.RemoveAll(def => Equals(def.Name, annotationName));
return defsNew;
}));
var annotationNamesToKeep = document.Settings.DataSettings.AnnotationDefs.Select(def => def.Name).ToList();
document = (SrmDocument) document.StripAnnotationValues(annotationNamesToKeep);
}
return document;
}
public void TestPaste()
{
ClearDefaultModifications();
_yeastDoc = new SrmDocument(SrmSettingsList.GetDefault().ChangeTransitionInstrument(instrument => instrument.ChangeMaxMz(1600)));
_yeastDoc = _yeastDoc.ChangeSettings(_yeastDoc.Settings.ChangeTransitionFilter(filter =>
filter.ChangeMeasuredIons(new MeasuredIon[0])));
IdentityPath path;
_yeastDocReadOnly = _yeastDoc = _yeastDoc.ImportFasta(new StringReader(ExampleText.TEXT_FASTA_YEAST_LIB),
false, IdentityPath.ROOT, out path);
_study7DocReadOnly = _study7Doc = CreateStudy7Doc();
IdentityPath pathRoot = IdentityPath.ROOT;
// Test pasting into document with same implicit modifications does not create any extra explicit modifications.
var study7EmptyDoc = (SrmDocument) _study7Doc.ChangeChildren(new DocNode[0]);
var study7PasteDoc = CopyPaste(_study7Doc, null, study7EmptyDoc, pathRoot);
var arrayPeptides = _study7Doc.Peptides.ToArray();
var arrayPastePeptides = study7PasteDoc.Peptides.ToArray();
Assert.AreEqual(arrayPeptides.Length, arrayPastePeptides.Length);
AssertEx.DocsEqual(_study7Doc, study7PasteDoc); // DocsEqual gives a more verbose failure message using XML output
// Test implicit mods in source document become explicit mods in target document.
ResetDocuments();
_yeastDoc = (SrmDocument) _yeastDoc.ChangeChildren(new DocNode[0]);
var settings = _yeastDoc.Settings;
_yeastDoc = _yeastDoc.ChangeSettings(settings.ChangePeptideModifications(mods =>
mods.ChangeStaticModifications(new StaticMod[0])));
_yeastDoc = CopyPaste(_study7Doc, null, _yeastDoc, pathRoot);
var pepMods = _yeastDoc.Settings.PeptideSettings.Modifications;
Assert.IsTrue(pepMods.StaticModifications != null);
Assert.IsTrue(pepMods.HasHeavyModifications);
Assert.IsFalse(pepMods.StaticModifications.Contains(mod => !mod.IsExplicit));
Assert.IsFalse(pepMods.HeavyModifications.Contains(mod => !mod.IsExplicit));
// Test explicit mods are dropped if the target document has matching implicit modifications.
study7PasteDoc = CopyPaste(_yeastDoc, null, study7EmptyDoc, pathRoot);
Assert.AreEqual(_study7Doc, study7PasteDoc);
// Add new label type to source document.
ResetDocuments();
const string labelTypeName13C = "heavy 13C";
var labelType13C = new IsotopeLabelType(labelTypeName13C, IsotopeLabelType.light.SortOrder + 1);
_yeastDoc = ChangePeptideModifications(_yeastDoc,
new[] {new TypedModifications(labelType13C, HEAVY_MODS_13_C)});
Assert.IsTrue(_yeastDoc.PeptideTransitionGroups.Contains(nodeGroup =>
Equals(nodeGroup.TransitionGroup.LabelType, labelType13C)));
// Test pasting into the same document with new label type.
_yeastDoc = CopyPaste(_yeastDoc, null, _yeastDoc, pathRoot);
// Check all transition have correct label type references.
Assert.IsFalse(_yeastDoc.PeptideTransitionGroups.Contains(nodeGroup =>
{
IsotopeLabelType labelType = nodeGroup.TransitionGroup.LabelType;
return !ReferenceEquals(labelType,
_yeastDoc.Settings.PeptideSettings.Modifications.GetModificationsByName(labelType.Name).LabelType);
}));
// Check new document still serializes correctly.
AssertEx.Serializable(_yeastDoc, AssertEx.DocumentCloned);
// Test pasting into new document drops label types from source document that are not found in the target document.
_yeastDoc = CopyPaste(_yeastDoc, null, new SrmDocument(SrmSettingsList.GetDefault()), pathRoot);
Assert.IsNull(_yeastDoc.Settings.PeptideSettings.Modifications.GetModificationsByName(labelTypeName13C));
// If only specific children are selected, test that only these children get copied.
ResetDocuments();
var arrayTrans = _study7Doc.PeptideTransitions.ToArray();
IList<DocNode> selNodes = new List<DocNode>();
for (int i = 0; i < arrayTrans.Length; i += 2)
{
selNodes.Add(arrayTrans[i]);
}
_study7Doc = CopyPaste(_study7Doc, selNodes, _study7Doc, pathRoot);
Assert.AreEqual(arrayTrans.Length + selNodes.Count, _study7Doc.PeptideTransitionCount);
// Test after pasting to a peptide list, all children have been updated to point to the correct parent.
ResetDocuments();
_study7Doc = CopyPaste(_yeastDoc, new[] { _yeastDoc.Peptides.ToArray()[0] }, _study7Doc,
_study7Doc.GetPathTo((int) SrmDocument.Level.MoleculeGroups, 0));
Assert.AreEqual(_yeastDoc.Peptides.ToArray()[0].Peptide, _study7Doc.Peptides.ToArray()[0].Peptide);
Assert.AreEqual(_study7Doc.Peptides.ToArray()[0].Peptide,
_study7Doc.PeptideTransitionGroups.ToArray()[0].TransitionGroup.Peptide);
Assert.AreEqual(_study7Doc.PeptideTransitionGroups.ToArray()[0].TransitionGroup,
_study7Doc.PeptideTransitions.ToArray()[0].Transition.Group);
// If only specific transition are selected for a peptide, but all transition groups are included, test AutoManageChildren is true.
ResetDocuments();
selNodes = new List<DocNode>();
foreach (TransitionGroupDocNode transGroup in _study7Doc.PeptideTransitionGroups)
{
selNodes.Add(transGroup.Children[0]);
}
// TODO: Fix this and make it pass
// var emptyDoc = (SrmDocument)_study7Doc.ChangeChildren(new List<DocNode>());
// _study7Doc = CopyPaste(_study7Doc, selNodes, emptyDoc, pathRoot);
_study7Doc = (SrmDocument)_study7Doc.ChangeChildren(new List<DocNode>());
_study7Doc = CopyPaste(_study7Doc, selNodes, _study7Doc, pathRoot);
foreach (PeptideDocNode peptide in _study7Doc.Peptides)
Assert.IsTrue(peptide.AutoManageChildren);
// Test pasting in modifications with the same name as but different definition from existing modifications not allowed.
ResetDocuments();
_yeastDoc = ChangePeptideModifications(_yeastDoc,
new[] { new TypedModifications(IsotopeLabelType.heavy, HEAVY_C_K_DIFDEF) });
SetDefaultModifications(_study7Doc);
AssertEx.ThrowsException<Exception>(() => _yeastDoc.Settings.UpdateDefaultModifications(false));
// Test variable modifications kept if target document has matching variable modifications turned on.
ResetDocuments();
settings = _yeastDoc.Settings;
var modsDefault = settings.PeptideSettings.Modifications;
var listVariableMods = new List<StaticMod>(modsDefault.StaticModifications) { VAR_MET_OXIDIZED };
_yeastDoc = _yeastDoc.ChangeSettings(settings.ChangePeptideModifications(mods =>
mods.ChangeStaticModifications(listVariableMods.ToArray())));
// Make sure there is an implicitly modified peptide in the yeast document
Assert.IsTrue(_yeastDoc.Peptides.Contains(nodePep => nodePep.Peptide.Sequence.Contains("C")));
Assert.IsTrue(_yeastDoc.Peptides.Contains(nodePep => nodePep.HasVariableMods));
_yeastDoc = CopyPaste(_yeastDoc, null, _yeastDoc, pathRoot);
Assert.IsFalse(_yeastDoc.Peptides.Contains(nodePep => nodePep.HasExplicitMods && !nodePep.HasVariableMods));
// Otherwise the variable modifications become only explicit modifications.
var yeastDocVar = _yeastDoc;
_yeastDoc = _yeastDoc.ChangeSettings(_yeastDoc.Settings.ChangePeptideModifications(mods => modsDefault));
_yeastDoc = CopyPaste(yeastDocVar, null, _yeastDoc, pathRoot);
Assert.IsFalse(_yeastDoc.Settings.PeptideSettings.Modifications.HasVariableModifications);
Assert.IsTrue(_yeastDoc.Peptides.Contains(nodePep => nodePep.HasExplicitMods));
Assert.IsFalse(_yeastDoc.Peptides.Contains(nodePep => nodePep.HasVariableMods));
}
private static SrmDocument ChangePeptideModifications(SrmDocument doc, IList<TypedModifications> typedHeavyMods)
{
var settingsNew =
doc.Settings.ChangePeptideModifications(mods => new PeptideModifications(mods.StaticModifications,
typedHeavyMods));
return doc.ChangeSettings(settingsNew);
}
private static SrmDocument CreateLibraryDocument(SrmSettings settings, string textFasta, bool peptideList,
TestDocumentContainer docContainer, BackgroundLoader libraryManager, out int startRev)
{
startRev = 0;
SrmDocument document = new SrmDocument(SrmSettingsList.GetDefault0_6());
Assert.IsTrue(docContainer.SetDocument(document, null));
// Register after first set document
libraryManager.Register(docContainer);
// Add libraries
SrmDocument docLibraries = document.ChangeSettings(settings);
++startRev;
// Add some FASTA
IdentityPath path = IdentityPath.ROOT;
SrmDocument docFasta = docLibraries.ImportFasta(new StringReader(textFasta), peptideList, path, out path);
++startRev;
// Until libraries are loaded, only the sequences should appear
if (!peptideList)
AssertEx.IsDocumentState(docFasta, startRev, textFasta.Count(c => c == '>'), 0, 0);
// Run the library load
Assert.IsTrue(docContainer.SetDocument(docFasta, document, true));
++startRev;
// After library load completes peptides and transitions should have expected library info
SrmDocument docLoaded = docContainer.Document;
// Check expected library inforamation
foreach (var nodePeptide in docLoaded.Peptides)
Assert.IsNull(nodePeptide.Rank);
foreach (var nodeTran in docLoaded.PeptideTransitions)
{
Assert.IsTrue(nodeTran.HasLibInfo);
Assert.IsTrue(nodeTran.LibInfo.Rank <= 3);
}
return docLoaded;
}
public SrmDocument ConvertToSmallMolecules(SrmDocument document,
ConvertToSmallMoleculesMode mode = ConvertToSmallMoleculesMode.formulas,
bool invertCharges = false,
bool ignoreDecoys=false)
{
if (mode == ConvertToSmallMoleculesMode.none)
return document;
var newdoc = new SrmDocument(document.Settings);
var note = new Annotations(TestingConvertedFromProteomic, null, 1); // Mark this as a testing node so we don't sort it
newdoc = (SrmDocument)newdoc.ChangeIgnoreChangingChildren(true); // Retain copied results
foreach (var peptideGroupDocNode in document.MoleculeGroups)
{
if (!peptideGroupDocNode.IsProteomic)
{
newdoc = (SrmDocument)newdoc.Add(peptideGroupDocNode); // Already a small molecule
}
else
{
var newPeptideGroup = new PeptideGroup();
var newPeptideGroupDocNode = new PeptideGroupDocNode(newPeptideGroup,
peptideGroupDocNode.Annotations.Merge(note), peptideGroupDocNode.Name,
peptideGroupDocNode.Description, new PeptideDocNode[0],
peptideGroupDocNode.AutoManageChildren);
foreach (var mol in peptideGroupDocNode.Molecules)
{
var peptideSequence = mol.Peptide.Sequence;
// Create a PeptideDocNode with the presumably baseline charge and label
var precursorCharge = (mol.TransitionGroups.Any() ? mol.TransitionGroups.First().TransitionGroup.PrecursorCharge : 0) * (invertCharges ? -1 : 1);
var isotopeLabelType = mol.TransitionGroups.Any() ? mol.TransitionGroups.First().TransitionGroup.LabelType : IsotopeLabelType.light;
var moleculeCustomIon = ConvertToSmallMolecule(mode, document, mol, precursorCharge, isotopeLabelType);
var precursorCustomIon = moleculeCustomIon;
var newPeptide = new Peptide(moleculeCustomIon);
var newPeptideDocNode = new PeptideDocNode(newPeptide, newdoc.Settings, null, null,
null, null, mol.ExplicitRetentionTime, note, mol.Results, new TransitionGroupDocNode[0],
mol.AutoManageChildren);
foreach (var transitionGroupDocNode in mol.TransitionGroups)
{
if (transitionGroupDocNode.IsDecoy)
{
if (ignoreDecoys)
continue;
throw new Exception("There is no translation from decoy to small molecules"); // Not L10N
}
if (transitionGroupDocNode.TransitionGroup.PrecursorCharge != Math.Abs(precursorCharge) ||
!Equals(isotopeLabelType, transitionGroupDocNode.TransitionGroup.LabelType))
{
// Different charges or labels mean different ion formulas
precursorCharge = transitionGroupDocNode.TransitionGroup.PrecursorCharge * (invertCharges ? -1 : 1);
isotopeLabelType = transitionGroupDocNode.TransitionGroup.LabelType;
precursorCustomIon = ConvertToSmallMolecule(mode, document, mol, precursorCharge, isotopeLabelType);
}
var newTransitionGroup = new TransitionGroup(newPeptide, precursorCustomIon, precursorCharge, isotopeLabelType);
// Remove any library info, since for the moment at least small molecules don't support this and it won't roundtrip
var resultsNew = RemoveTransitionGroupChromInfoLibraryInfo(transitionGroupDocNode);
var newTransitionGroupDocNode = new TransitionGroupDocNode(newTransitionGroup,
transitionGroupDocNode.Annotations.Merge(note), document.Settings,
null, null, transitionGroupDocNode.ExplicitValues, resultsNew, null,
transitionGroupDocNode.AutoManageChildren);
var mzShift = invertCharges ? 2.0 * BioMassCalc.MassProton : 0; // We removed hydrogen rather than added
Assume.IsTrue((Math.Abs(newTransitionGroupDocNode.PrecursorMz + mzShift - transitionGroupDocNode.PrecursorMz) - Math.Abs(transitionGroupDocNode.TransitionGroup.PrecursorCharge * BioMassCalc.MassElectron)) <= 1E-5);
foreach (var transition in transitionGroupDocNode.Transitions)
{
double mass = 0;
var transitionCharge = transition.Transition.Charge * (invertCharges ? -1 : 1);
var ionType = IonType.custom;
CustomIon transitionCustomIon;
double mzShiftTransition = 0;
if (transition.Transition.IonType == IonType.precursor)
{
ionType = IonType.precursor;
transitionCustomIon = new DocNodeCustomIon(precursorCustomIon.Formula,
string.IsNullOrEmpty(precursorCustomIon.Formula) ? precursorCustomIon.MonoisotopicMass : (double?) null,
string.IsNullOrEmpty(precursorCustomIon.Formula) ? precursorCustomIon.AverageMass : (double?) null,
SmallMoleculeNameFromPeptide(peptideSequence, transitionCharge));
mzShiftTransition = invertCharges ? 2.0 * BioMassCalc.MassProton : 0; // We removed hydrogen rather than added
}
else if (transition.Transition.IonType == IonType.custom)
{
transitionCustomIon = transition.Transition.CustomIon;
mass = transitionCustomIon.MonoisotopicMass;
}
else
{
// TODO - try to get fragment formula?
mass = BioMassCalc.CalculateIonMassFromMz(transition.Mz, transition.Transition.Charge);
transitionCustomIon = new DocNodeCustomIon(mass, mass,// We can't really get at mono vs average mass from m/z, but for test purposes this is fine
transition.Transition.FragmentIonName);
}
if (mode == ConvertToSmallMoleculesMode.masses_and_names)
{
// Discard the formula if we're testing the use of mass-with-names (for matching in ratio calcs) target specification
transitionCustomIon = new DocNodeCustomIon(transitionCustomIon.MonoisotopicMass, transitionCustomIon.AverageMass,
transition.Transition.FragmentIonName);
}
else if (mode == ConvertToSmallMoleculesMode.masses_only)
{
// Discard the formula and name if we're testing the use of mass-only target specification
transitionCustomIon = new DocNodeCustomIon(transitionCustomIon.MonoisotopicMass, transitionCustomIon.AverageMass);
}
var newTransition = new Transition(newTransitionGroup, ionType,
null, transition.Transition.MassIndex, transition.Transition.Charge * (invertCharges ? -1 : 1), null,
transitionCustomIon);
if (ionType == IonType.precursor)
{
mass = document.Settings.GetFragmentMass(transitionGroupDocNode.TransitionGroup.LabelType, null, newTransition, newTransitionGroupDocNode.IsotopeDist);
}
var newTransitionDocNode = new TransitionDocNode(newTransition, transition.Annotations.Merge(note),
null, mass, transition.IsotopeDistInfo, null,
transition.Results);
Assume.IsTrue((Math.Abs(newTransitionDocNode.Mz + mzShiftTransition - transition.Mz) - Math.Abs(transitionGroupDocNode.TransitionGroup.PrecursorCharge * BioMassCalc.MassElectron)) <= 1E-5, String.Format("unexpected mz difference {0}-{1}={2}", newTransitionDocNode.Mz , transition.Mz, newTransitionDocNode.Mz - transition.Mz)); // Not L10N
newTransitionGroupDocNode =
(TransitionGroupDocNode)newTransitionGroupDocNode.Add(newTransitionDocNode);
}
if (newPeptideDocNode != null)
newPeptideDocNode = (PeptideDocNode)newPeptideDocNode.Add(newTransitionGroupDocNode);
}
newPeptideGroupDocNode =
(PeptideGroupDocNode)newPeptideGroupDocNode.Add(newPeptideDocNode);
}
newdoc = (SrmDocument)newdoc.Add(newPeptideGroupDocNode);
}
}
// No retention time prediction for small molecules (yet?)
newdoc = newdoc.ChangeSettings(newdoc.Settings.ChangePeptideSettings(newdoc.Settings.PeptideSettings.ChangePrediction(
newdoc.Settings.PeptideSettings.Prediction.ChangeRetentionTime(null))));
return newdoc;
}
protected override bool LoadBackground(IDocumentContainer container, SrmDocument document, SrmDocument docCurrent)
{
var ionMobilityLibrary = GetIonMobilityLibrary(docCurrent);
if (ionMobilityLibrary != null && !ionMobilityLibrary.IsUsable)
ionMobilityLibrary = LoadIonMobilityLibrary(container, ionMobilityLibrary);
if (ionMobilityLibrary == null || !ReferenceEquals(document.Id, container.Document.Id))
{
// Loading was cancelled or document changed
EndProcessing(document);
return false;
}
var dtPredictor = docCurrent.Settings.PeptideSettings.Prediction.DriftTimePredictor;
var dtPredictorNew = !ReferenceEquals(ionMobilityLibrary, dtPredictor.IonMobilityLibrary)
? dtPredictor.ChangeLibrary(ionMobilityLibrary)
: dtPredictor;
if (dtPredictorNew == null ||
!ReferenceEquals(document.Id, container.Document.Id) ||
(Equals(dtPredictor, dtPredictorNew)))
{
// Loading was cancelled or document changed
EndProcessing(document);
return false;
}
SrmDocument docNew;
do
{
// Change the document to use the new predictor.
docCurrent = container.Document;
if (!ReferenceEquals(dtPredictor, docCurrent.Settings.PeptideSettings.Prediction.DriftTimePredictor))
return false;
docNew = docCurrent.ChangeSettings(docCurrent.Settings.ChangePeptidePrediction(predictor =>
predictor.ChangeDriftTimePredictor(dtPredictorNew)));
}
while (!CompleteProcessing(container, docNew, docCurrent));
return true;
}
private static SrmDocument ChangeBackgroundProteome(SrmDocument document, BackgroundProteome backgroundProteome)
{
return document.ChangeSettings(
document.Settings.ChangePeptideSettings(setP => setP.ChangeBackgroundProteome(backgroundProteome)));
}
public void VariableModBasicTest()
{
SrmDocument document = new SrmDocument(SrmSettingsList.GetDefault0_6());
// Make sure default document produces no variable modifications
IdentityPath path = IdentityPath.ROOT;
var docYeast = document.ImportFasta(new StringReader(ExampleText.TEXT_FASTA_YEAST), false, path, out path);
Assert.AreEqual(0, GetVariableModCount(docYeast));
// Add a single variable modification
var settings = document.Settings;
var modsDefault = settings.PeptideSettings.Modifications;
var listStaticMods = new List<StaticMod>(modsDefault.StaticModifications) {VAR_MET_OXIDIZED};
var docMetOxidized = document.ChangeSettings(settings.ChangePeptideModifications(mods =>
mods.ChangeStaticModifications(listStaticMods.ToArray())));
// Make sure variable modifications are added as expected to imported FASTA
path = IdentityPath.ROOT;
var docMoYeast = docMetOxidized.ImportFasta(new StringReader(ExampleText.TEXT_FASTA_YEAST), false, path, out path);
Assert.AreEqual(21, GetVariableModCount(docMoYeast));
AssertEx.IsDocumentState(docMoYeast, 2, 2, 119, 374);
// Exclude unmodified peptides
var docNoMoExclude = docMoYeast.ChangeSettings(docMoYeast.Settings.ChangePeptideFilter(f =>
f.ChangeExclusions(new[] { new PeptideExcludeRegex("Non-Oxidized Meth", "M\\[", true, true) })));
Assert.AreEqual(GetVariableModCount(docMoYeast), GetVariableModCount(docNoMoExclude));
Assert.AreEqual(docNoMoExclude.PeptideCount, GetVariableModCount(docNoMoExclude));
AssertEx.IsDocumentState(docNoMoExclude, 3, 2, 21, 63);
// Exclude multiply modified peptides
var docMultMoExclude = docNoMoExclude.ChangeSettings(docNoMoExclude.Settings.ChangePeptideFilter(f =>
f.ChangeExclusions(new List<PeptideExcludeRegex>(f.Exclusions) { new PeptideExcludeRegex("Multi-Oxidized Meth", "M\\[.*M\\[", false, true) })));
Assert.AreEqual(docMultMoExclude.PeptideCount, GetVariableModCount(docMultMoExclude));
AssertEx.IsDocumentState(docMultMoExclude, 4, 2, 18, 56);
// And that removing the variable modification removes the variably modifide peptides
var docYeast2 = docMoYeast.ChangeSettings(docMoYeast.Settings.ChangePeptideModifications(mods => modsDefault));
Assert.AreEqual(0, GetVariableModCount(docYeast2));
Assert.AreEqual(docYeast, docYeast2);
Assert.AreNotSame(docYeast, docYeast2);
// Even when automanage children is turned off
var docNoAuto = (SrmDocument)docMoYeast.ChangeChildren((from node in docYeast2.MoleculeGroups
select node.ChangeAutoManageChildren(false)).ToArray());
var docYeastNoAuto = docNoAuto.ChangeSettings(docYeast.Settings);
Assert.AreEqual(0, GetVariableModCount(docYeastNoAuto));
// Shouldn't come back, if the mods are restored
var docMoNoAuto = docYeastNoAuto.ChangeSettings(docMetOxidized.Settings);
Assert.AreEqual(0, GetVariableModCount(docMoNoAuto));
Assert.AreSame(docYeastNoAuto.Children, docMoNoAuto.Children);
// Make sure loss modification result in smaller m/z values
var listModsLoss = new List<StaticMod>(modsDefault.StaticModifications) { VAR_ASP_WATER_LOSS };
var docAspLoss = docYeast2.ChangeSettings(docYeast2.Settings.ChangePeptideModifications(mods =>
mods.ChangeStaticModifications(listModsLoss.ToArray())));
Assert.AreEqual(145, GetVariableModCount(docAspLoss));
VerifyModificationOrder(docAspLoss, false);
// Add multiple variable modifications
listStaticMods.Add(VAR_ASP_WATER_ADD);
var docVarMulti = docYeast2.ChangeSettings(docYeast2.Settings.ChangePeptideModifications(mods =>
mods.ChangeStaticModifications(listStaticMods.ToArray())));
Assert.AreEqual(220, GetVariableModCount(docVarMulti));
int maxModifiableMulti = GetMaxModifiableCount(docVarMulti);
Assert.IsTrue(maxModifiableMulti > GetMaxModifiedCount(docVarMulti));
VerifyModificationOrder(docVarMulti, true);
// Repeat with a single variable modification on multiple amino acids
// and verify that this creates the same number of variably modified peptides
var listModsMultiAA = new List<StaticMod>(modsDefault.StaticModifications) { VAR_MET_ASP_OXIDIZED };
var docVarMultiAA = docYeast2.ChangeSettings(docYeast2.Settings.ChangePeptideModifications(mods =>
mods.ChangeStaticModifications(listModsMultiAA.ToArray())));
Assert.AreEqual(220, GetVariableModCount(docVarMultiAA));
VerifyModificationOrder(docVarMultiAA, true);
// And also multiple modifications on the same amino acid residue
listStaticMods.Add(VAR_MET_AMONIA_ADD);
var docVarAaMulti = docVarMulti.ChangeSettings(docVarMulti.Settings.ChangePeptideModifications(mods =>
mods.ChangeStaticModifications(listStaticMods.ToArray())));
Assert.AreEqual(315, GetVariableModCount(docVarAaMulti));
int maxModifiableAaMulti = GetMaxModifiableCount(docVarAaMulti);
Assert.AreEqual(maxModifiableMulti, maxModifiableAaMulti,
"Unexptected change in the maximum number of modifiable amino acids");
Assert.IsTrue(maxModifiableAaMulti > GetMaxModifiedCount(docVarAaMulti));
VerifyModificationOrder(docVarAaMulti, true);
// Reduce the maximum number of variable modifications allowed
var docVar2AaMulti = docVarAaMulti.ChangeSettings(docVarAaMulti.Settings.ChangePeptideModifications(mods =>
mods.ChangeMaxVariableMods(2)));
Assert.AreEqual(242, GetVariableModCount(docVar2AaMulti));
Assert.AreEqual(2, GetMaxModifiedCount(docVar2AaMulti));
VerifyModificationOrder(docVar2AaMulti, true);
var docVar1AaMulti = docVar2AaMulti.ChangeSettings(docVar2AaMulti.Settings.ChangePeptideModifications(mods =>
mods.ChangeMaxVariableMods(1)));
Assert.AreEqual(128, GetVariableModCount(docVar1AaMulti));
Assert.AreEqual(1, GetMaxModifiedCount(docVar1AaMulti));
VerifyModificationOrder(docVar1AaMulti, true);
var docVarAaMultiReset = docVar1AaMulti.ChangeSettings(docVarAaMulti.Settings);
Assert.AreEqual(315, GetVariableModCount(docVarAaMultiReset));
// Repeat with auto-manage turned off to make sure it also removes
// variable modifications which are made invalide by changing the limit
var docMultiNoAuto = (SrmDocument)docVarAaMulti.ChangeChildren((from node in docVarAaMulti.MoleculeGroups
select node.ChangeAutoManageChildren(false)).ToArray());
var docMulti2NoAuto = docMultiNoAuto.ChangeSettings(docVar2AaMulti.Settings);
Assert.IsTrue(ArrayUtil.ReferencesEqual(docVar2AaMulti.Molecules.ToArray(),
docMulti2NoAuto.Molecules.ToArray()));
var docMulti1NoAuto = docMulti2NoAuto.ChangeSettings(docVar1AaMulti.Settings);
Assert.IsTrue(ArrayUtil.ReferencesEqual(docVar1AaMulti.Molecules.ToArray(),
docMulti1NoAuto.Molecules.ToArray()));
var docMultiNoAutoReset = docMulti1NoAuto.ChangeSettings(docVarAaMulti.Settings);
Assert.AreSame(docMulti1NoAuto.Children, docMultiNoAutoReset.Children);
// Add heavy modifications to an earlier document to verify
// that heavy precursors all get greater precursor m/z values than
// their light versions
var docVarHeavy = docVarMulti.ChangeSettings(docVarMulti.Settings.ChangePeptideModifications(
mods => mods.ChangeHeavyModifications(HEAVY_MODS)));
foreach (var nodePep in docVarHeavy.Peptides)
{
if (nodePep.Peptide.NextAA == '-')
continue;
Assert.AreEqual(2, nodePep.Children.Count);
Assert.AreEqual(GetPrecursorMz(nodePep, 0), GetPrecursorMz(nodePep, 1)-3, 0.02);
}
// Repeat with a modification specifying multiple amino acids
// and make sure the resulting m/z values are the same
var docVarHeavyMulti = docVarMulti.ChangeSettings(docVarMulti.Settings.ChangePeptideModifications(
mods => mods.ChangeHeavyModifications(HEAVY_MODS_MULTI)));
var varHeavyGroups = docVarHeavy.PeptideTransitionGroups.ToArray();
var varHeavyMultiPeptides = docVarHeavyMulti.PeptideTransitionGroups.ToArray();
Assert.AreEqual(varHeavyGroups.Length, varHeavyMultiPeptides.Length);
for (int i = 0; i < varHeavyGroups.Length; i++)
Assert.AreEqual(varHeavyGroups[i].PrecursorMz, varHeavyMultiPeptides[i].PrecursorMz);
}
private static SrmDocument CheckTranstions(SrmDocument document, string startName, string endName, int ionDiff)
{
SrmSettings settings = document.Settings;
SrmDocument docNew = document.ChangeSettings(settings.ChangeTransitionFilter(
f => f.ChangeFragmentRangeFirstName(startName). ChangeFragmentRangeLastName(endName)).
ChangeTransitionInstrument(i => i.ChangeMaxMz(5000)));
// length-n ions
foreach (PeptideDocNode nodePeptide in docNew.Peptides)
{
Assert.AreEqual(Math.Max(0, nodePeptide.Peptide.Sequence.Length - ionDiff),
nodePeptide.TransitionCount);
}
return docNew;
}
private static SrmDocument InitWiffDocument(TestFilesDir testFilesDir)
{
const LabelAtoms labelAtoms = LabelAtoms.C13 | LabelAtoms.N15;
List<StaticMod> heavyMods = new List<StaticMod>
{
new StaticMod("Heavy K", "K", ModTerminus.C, null, labelAtoms, null, null),
new StaticMod("Heavy R", "R", ModTerminus.C, null, labelAtoms, null, null),
};
SrmSettings settings = SrmSettingsList.GetDefault();
settings = settings.ChangePeptideModifications(mods => mods.ChangeHeavyModifications(heavyMods));
SrmDocument doc = new SrmDocument(settings);
IdentityPath selectPath;
string path = testFilesDir.GetTestPath("051309_transition list.csv");
// Product m/z out of range
var docError = doc;
List<MeasuredRetentionTime> irtPeptides;
List<SpectrumMzInfo> librarySpectra;
List<TransitionImportErrorInfo> errorList;
var inputs = new MassListInputs(path)
{
FormatProvider = CultureInfo.InvariantCulture,
Separator = TextUtil.SEPARATOR_CSV
};
docError.ImportMassList(inputs, null, out selectPath, out irtPeptides, out librarySpectra, out errorList);
Assert.AreEqual(errorList.Count, 1);
AssertEx.AreComparableStrings(TextUtil.SpaceSeparate(Resources.MassListRowReader_CalcTransitionExplanations_The_product_m_z__0__is_out_of_range_for_the_instrument_settings__in_the_peptide_sequence__1_,
Resources.MassListRowReader_CalcPrecursorExplanations_Check_the_Instrument_tab_in_the_Transition_Settings),
errorList[0].ErrorMessage,
2);
Assert.AreEqual(errorList[0].Column, 1);
Assert.AreEqual(errorList[0].Row, 19);
doc = doc.ChangeSettings(settings.ChangeTransitionInstrument(inst => inst.ChangeMaxMz(1800)));
inputs = new MassListInputs(path)
{
FormatProvider = CultureInfo.InvariantCulture,
Separator = TextUtil.SEPARATOR_CSV
};
doc = doc.ImportMassList(inputs, null, out selectPath);
AssertEx.IsDocumentState(doc, 2, 9, 9, 18, 54);
return doc;
}
protected override bool LoadBackground(IDocumentContainer container, SrmDocument document, SrmDocument docCurrent)
{
var lib = GetOptimizationLibrary(docCurrent);
if (lib != null && !lib.IsNone && !lib.IsUsable)
lib = LoadLibrary(container, lib);
if (lib == null || !ReferenceEquals(document.Id, container.Document.Id))
{
// Loading was cancelled or document changed
EndProcessing(document);
return false;
}
SrmDocument docNew;
do
{
// Change the document to use the new library
docCurrent = container.Document;
if (!ReferenceEquals(GetOptimizationLibrary(docCurrent), GetOptimizationLibrary(container.Document)))
return false;
docNew = docCurrent.ChangeSettings(docCurrent.Settings.ChangeTransitionPrediction(predict =>
predict.ChangeOptimizationLibrary(lib)));
}
while (!CompleteProcessing(container, docNew, docCurrent));
return true;
}
public static OptimizationDb ConvertFromOldFormat(string path, IProgressMonitor loadMonitor, ProgressStatus status, SrmDocument document)
{
// Try to open assuming old format (Id, PeptideModSeq, Charge, Mz, Value, Type)
var precursors = new Dictionary<string, HashSet<int>>(); // PeptideModSeq -> charges
var optimizations = new List<Tuple<DbOptimization, double>>(); // DbOptimization, product m/z
int maxCharge = 1;
using (SQLiteConnection connection = new SQLiteConnection("Data Source = " + path)) // Not L10N
using (SQLiteCommand command = new SQLiteCommand(connection))
{
connection.Open();
command.CommandText = "SELECT PeptideModSeq, Charge, Mz, Value, Type FROM OptimizationLibrary"; // Not L10N
using (SQLiteDataReader reader = command.ExecuteReader())
{
while (reader.Read())
{
var type = (OptimizationType)reader["Type"]; // Not L10N
var modifiedSequence = reader["PeptideModSeq"].ToString(); // Not L10N
var charge = (int)reader["Charge"]; // Not L10N
var productMz = (double)reader["Mz"]; // Not L10N
var value = (double)reader["Value"]; // Not L10N
optimizations.Add(new Tuple<DbOptimization, double>(new DbOptimization(type, modifiedSequence, charge, string.Empty, -1, value), productMz));
if (!precursors.ContainsKey(modifiedSequence))
{
precursors[modifiedSequence] = new HashSet<int>();
}
precursors[modifiedSequence].Add(charge);
if (charge > maxCharge)
{
maxCharge = charge;
}
}
}
}
var peptideList = (from precursor in precursors
from charge in precursor.Value
select string.Format("{0}{1}", precursor.Key, Transition.GetChargeIndicator(charge)) // Not L10N
).ToList();
var newDoc = new SrmDocument(document != null ? document.Settings : SrmSettingsList.GetDefault());
newDoc = newDoc.ChangeSettings(newDoc.Settings
.ChangePeptideLibraries(libs => libs.ChangePick(PeptidePick.filter))
.ChangeTransitionFilter(filter =>
filter.ChangeFragmentRangeFirstName("ion 1") // Not L10N
.ChangeFragmentRangeLastName("last ion") // Not L10N
.ChangeProductCharges(Enumerable.Range(1, maxCharge).ToList())
.ChangeIonTypes(new []{ IonType.y, IonType.b }))
.ChangeTransitionLibraries(libs => libs.ChangePick(TransitionLibraryPick.none))
);
var matcher = new ModificationMatcher { FormatProvider = NumberFormatInfo.InvariantInfo };
matcher.CreateMatches(newDoc.Settings, peptideList, Settings.Default.StaticModList, Settings.Default.HeavyModList);
FastaImporter importer = new FastaImporter(newDoc, matcher);
string text = string.Format(">>{0}\r\n{1}", newDoc.GetPeptideGroupId(true), TextUtil.LineSeparate(peptideList)); // Not L10N
PeptideGroupDocNode imported = importer.Import(new StringReader(text), null, Helpers.CountLinesInString(text)).First();
int optimizationsUpdated = 0;
foreach (PeptideDocNode nodePep in imported.Children)
{
string sequence = newDoc.Settings.GetSourceTextId(nodePep);
foreach (var nodeGroup in nodePep.TransitionGroups)
{
int charge = nodeGroup.PrecursorCharge;
foreach (var nodeTran in nodeGroup.Transitions)
{
double productMz = nodeTran.Mz;
foreach (var optimization in optimizations.Where(opt =>
string.IsNullOrEmpty(opt.Item1.FragmentIon) &&
opt.Item1.ProductCharge == -1 &&
opt.Item1.PeptideModSeq == sequence &&
opt.Item1.Charge == charge &&
Math.Abs(opt.Item2 - productMz) < 0.00001))
{
optimization.Item1.FragmentIon = nodeTran.FragmentIonName;
optimization.Item1.ProductCharge = nodeTran.Transition.Charge;
++optimizationsUpdated;
}
}
}
}
if (optimizations.Count > optimizationsUpdated)
{
throw new OptimizationsOpeningException(string.Format(Resources.OptimizationDb_ConvertFromOldFormat_Failed_to_convert__0__optimizations_to_new_format_,
optimizations.Count - optimizationsUpdated));
}
using (var fs = new FileSaver(path))
{
OptimizationDb db = CreateOptimizationDb(fs.SafeName);
db.UpdateOptimizations(optimizations.Select(opt => opt.Item1).ToArray(), new DbOptimization[0]);
fs.Commit();
if (loadMonitor != null)
loadMonitor.UpdateProgress(status.ChangePercentComplete(100));
return GetOptimizationDb(fs.RealName, null, null);
}
}
private SrmDocument ConnectLibrarySpecs(IWin32Window parent, SrmDocument document, string documentPath)
{
string docLibFile = null;
if (!string.IsNullOrEmpty(documentPath) && document.Settings.PeptideSettings.Libraries.HasDocumentLibrary)
{
docLibFile = BiblioSpecLiteSpec.GetLibraryFileName(documentPath);
if (!File.Exists(docLibFile))
{
MessageDlg.Show(this, string.Format(Resources.SkylineWindow_ConnectLibrarySpecs_Could_not_find_the_spectral_library__0__for_this_document__Without_the_library__no_spectrum_ID_information_will_be_available_, docLibFile));
}
}
var settings = document.Settings.ConnectLibrarySpecs(library =>
{
LibrarySpec spec;
if (Settings.Default.SpectralLibraryList.TryGetValue(library.Name, out spec))
{
if (File.Exists(spec.FilePath))
return spec;
}
if (documentPath == null)
return null;
string fileName = library.FileNameHint;
if (fileName != null)
{
// First look for the file name in the document directory
string pathLibrary = Path.Combine(Path.GetDirectoryName(documentPath) ?? string.Empty, fileName);
if (File.Exists(pathLibrary))
return library.CreateSpec(pathLibrary).ChangeDocumentLocal(true);
// In the user's default library directory
pathLibrary = Path.Combine(Settings.Default.LibraryDirectory ?? string.Empty, fileName);
if (File.Exists(pathLibrary))
return library.CreateSpec(pathLibrary);
}
using (var dlg = new MissingFileDlg
{
ItemName = library.Name,
ItemType = Resources.SkylineWindow_ConnectLibrarySpecs_Spectral_Library,
Filter = library.SpecFilter,
FileHint = fileName,
FileDlgInitialPath = Path.GetDirectoryName(documentPath),
Title = Resources.SkylineWindow_ConnectLibrarySpecs_Find_Spectral_Library
})
{
if (dlg.ShowDialog(parent) == DialogResult.OK)
{
Settings.Default.LibraryDirectory = Path.GetDirectoryName(dlg.FilePath);
return library.CreateSpec(dlg.FilePath);
}
}
return null;
}, docLibFile);
if (settings == null)
return null; // User cancelled
if (ReferenceEquals(settings, document.Settings))
return document;
// If the libraries were moved to disconnected state, then avoid updating
// the document tree for this change, or it will strip all the library
// information off the document nodes.
if (settings.PeptideSettings.Libraries.DisconnectedLibraries != null)
return document.ChangeSettingsNoDiff(settings);
return document.ChangeSettings(settings);
}
private SrmDocument AddPeptides(SrmDocument document, bool validating, ref IdentityPath selectedPath)
{
if (tabControl1.SelectedTab != tabPagePeptideList)
return document;
var matcher = new ModificationMatcher();
var listPeptideSequences = ListPeptideSequences();
if (listPeptideSequences == null)
return null;
try
{
matcher.CreateMatches(document.Settings, listPeptideSequences, Settings.Default.StaticModList,
Settings.Default.HeavyModList);
}
catch (FormatException e)
{
MessageDlg.ShowException(this, e);
ShowPeptideError(new PasteError
{
Column = colPeptideSequence.Index,
Message = Resources.PasteDlg_AddPeptides_Unable_to_interpret_peptide_modifications
});
return null;
}
var strNameMatches = matcher.FoundMatches;
if (!validating && !string.IsNullOrEmpty(strNameMatches))
{
string message = TextUtil.LineSeparate(Resources.PasteDlg_AddPeptides_Would_you_like_to_use_the_Unimod_definitions_for_the_following_modifications,
string.Empty, strNameMatches);
if (MultiButtonMsgDlg.Show(this, message, Resources.PasteDlg_AddPeptides_OK) == DialogResult.Cancel)
return null;
}
var backgroundProteome = GetBackgroundProteome(document);
// Insert last to first so that proteins get inserted on top of each other
// in the order they are added. Peptide insertion into peptide lists needs
// to be carefully tracked to insert them in the order they are listed in
// the grid.
int lastGroupGlobalIndex = 0, lastPeptideIndex = -1;
for (int i = gridViewPeptides.Rows.Count - 1; i >= 0; i--)
{
PeptideGroupDocNode peptideGroupDocNode;
var row = gridViewPeptides.Rows[i];
var pepModSequence = Convert.ToString(row.Cells[colPeptideSequence.Index].Value);
pepModSequence = FastaSequence.NormalizeNTerminalMod(pepModSequence);
var proteinName = Convert.ToString(row.Cells[colPeptideProtein.Index].Value);
if (string.IsNullOrEmpty(pepModSequence) && string.IsNullOrEmpty(proteinName))
continue;
if (string.IsNullOrEmpty(proteinName))
{
peptideGroupDocNode = GetSelectedPeptideGroupDocNode(document, selectedPath);
if (!IsPeptideListDocNode(peptideGroupDocNode))
{
peptideGroupDocNode = null;
}
}
else
{
peptideGroupDocNode = FindPeptideGroupDocNode(document, proteinName);
}
if (peptideGroupDocNode == null)
{
if (string.IsNullOrEmpty(proteinName))
{
peptideGroupDocNode = new PeptideGroupDocNode(new PeptideGroup(),
document.GetPeptideGroupId(true), null,
new PeptideDocNode[0]);
}
else
{
ProteinMetadata metadata = null;
PeptideGroup peptideGroup = backgroundProteome.IsNone ? new PeptideGroup()
: (backgroundProteome.GetFastaSequence(proteinName, out metadata) ??
new PeptideGroup());
if (metadata != null)
peptideGroupDocNode = new PeptideGroupDocNode(peptideGroup, metadata, new PeptideDocNode[0]);
else
peptideGroupDocNode = new PeptideGroupDocNode(peptideGroup, proteinName,
peptideGroup.Description, new PeptideDocNode[0]);
}
// Add to the end, if no insert node
var to = selectedPath;
if (to == null || to.Depth < (int)SrmDocument.Level.MoleculeGroups)
document = (SrmDocument)document.Add(peptideGroupDocNode);
else
{
Identity toId = selectedPath.GetIdentity((int) SrmDocument.Level.MoleculeGroups);
document = (SrmDocument) document.Insert(toId, peptideGroupDocNode);
}
selectedPath = new IdentityPath(peptideGroupDocNode.Id);
}
var peptides = new List<PeptideDocNode>();
foreach (PeptideDocNode peptideDocNode in peptideGroupDocNode.Children)
{
peptides.Add(peptideDocNode);
}
var fastaSequence = peptideGroupDocNode.PeptideGroup as FastaSequence;
PeptideDocNode nodePepNew;
if (fastaSequence != null)
{
// Attempt to create node for error checking.
nodePepNew = fastaSequence.CreateFullPeptideDocNode(document.Settings,
FastaSequence.StripModifications(pepModSequence));
if (nodePepNew == null)
{
ShowPeptideError(new PasteError
{
Column = colPeptideSequence.Index,
Line = i,
Message = Resources.PasteDlg_AddPeptides_This_peptide_sequence_was_not_found_in_the_protein_sequence
});
return null;
}
}
// Create node using ModificationMatcher.
nodePepNew = matcher.GetModifiedNode(pepModSequence, fastaSequence).ChangeSettings(document.Settings,
SrmSettingsDiff.ALL);
// Avoid adding an existing peptide a second time.
if (!peptides.Contains(nodePep => Equals(nodePep.Key, nodePepNew.Key)))
{
if (nodePepNew.Peptide.FastaSequence != null)
{
peptides.Add(nodePepNew);
peptides.Sort(FastaSequence.ComparePeptides);
}
else
{
int groupGlobalIndex = peptideGroupDocNode.PeptideGroup.GlobalIndex;
if (groupGlobalIndex == lastGroupGlobalIndex && lastPeptideIndex != -1)
{
peptides.Insert(lastPeptideIndex, nodePepNew);
}
else
{
lastPeptideIndex = peptides.Count;
peptides.Add(nodePepNew);
}
lastGroupGlobalIndex = groupGlobalIndex;
}
var newPeptideGroupDocNode = new PeptideGroupDocNode(peptideGroupDocNode.PeptideGroup, peptideGroupDocNode.Annotations, peptideGroupDocNode.Name, peptideGroupDocNode.Description, peptides.ToArray(), false);
document = (SrmDocument)document.ReplaceChild(newPeptideGroupDocNode);
}
}
if (!validating && listPeptideSequences.Count > 0)
{
var pepModsNew = matcher.GetDocModifications(document);
document = document.ChangeSettings(document.Settings.ChangePeptideModifications(mods => pepModsNew));
document.Settings.UpdateDefaultModifications(false);
}
return document;
}
private SrmDocument ConnectBackgroundProteome(SrmDocument document, string documentPath)
{
var settings = document.Settings.ConnectBackgroundProteome(backgroundProteomeSpec =>
FindBackgroundProteome(documentPath, backgroundProteomeSpec));
if (settings == null)
return null;
if (ReferenceEquals(settings, document.Settings))
return document;
return document.ChangeSettings(settings);
}
private SrmDocument ConnectIonMobilityDatabase(SrmDocument document, string documentPath)
{
var settings = document.Settings.ConnectIonMobilityLibrary(imdb => FindIonMobilityDatabase(documentPath, imdb));
if (settings == null)
return null;
if (ReferenceEquals(settings, document.Settings))
return document;
return document.ChangeSettings(settings);
}
public static SrmDocument RecalculateAlignments(SrmDocument document, IProgressMonitor progressMonitor)
{
var newSources = ListAvailableRetentionTimeSources(document.Settings);
var newResultsSources = ListSourcesForResults(document.Settings.MeasuredResults, newSources);
var allLibraryRetentionTimes = ReadAllRetentionTimes(document, newSources);
var newFileAlignments = new List<FileRetentionTimeAlignments>();
var progressStatus = new ProgressStatus("Aligning retention times"); // Not L10N? Will users see this?
foreach (var retentionTimeSource in newResultsSources.Values)
{
progressStatus = progressStatus.ChangePercentComplete(100*newFileAlignments.Count/newResultsSources.Count);
progressMonitor.UpdateProgress(progressStatus);
try
{
var fileAlignments = CalculateFileRetentionTimeAlignments(retentionTimeSource.Name, allLibraryRetentionTimes, progressMonitor);
newFileAlignments.Add(fileAlignments);
}
catch (OperationCanceledException)
{
progressMonitor.UpdateProgress(progressStatus.Cancel());
return null;
}
}
var newDocRt = new DocumentRetentionTimes(newSources.Values, newFileAlignments);
var newDocument = document.ChangeSettings(document.Settings.ChangeDocumentRetentionTimes(newDocRt));
Debug.Assert(IsLoaded(newDocument));
progressMonitor.UpdateProgress(progressStatus.Complete());
return newDocument;
}
private SrmDocument ConnectIrtDatabase(SrmDocument document, string documentPath)
{
var settings = document.Settings.ConnectIrtDatabase(calc => FindIrtDatabase(documentPath, calc));
if (settings == null)
return null;
if (ReferenceEquals(settings, document.Settings))
return document;
return document.ChangeSettings(settings);
}
private SrmDocument ChangeQuantificationSettings(SrmDocument srmDocument, QuantificationSettings quantificationSettings)
{
return srmDocument.ChangeSettings(
srmDocument.Settings.ChangePeptideSettings(
srmDocument.Settings.PeptideSettings.ChangeAbsoluteQuantification(
quantificationSettings)));
}
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);
}
