private void DoStudy7Test()
{
// Preparing a Document to Accept the Study 7 Transition List, p. 15
RunUI(() => SkylineWindow.NewDocument());
var peptideSettingsUI1 = ShowDialog <PeptideSettingsUI>(SkylineWindow.ShowPeptideSettingsUI);
var mod13Cr = new StaticMod("Label:13C(6) (C-term R)", "R", ModTerminus.C, false, null, LabelAtoms.C13,
RelativeRT.Matching, null, null, null);
AddHeavyMod(mod13Cr, peptideSettingsUI1, "Edit Isotope Modification form", 17);
RunUI(() =>
{
peptideSettingsUI1.PickedHeavyMods = new[] { "Label:13C(6) (C-term R)", HEAVY_K };
peptideSettingsUI1.PickedLibraries = new[] { "" };
peptideSettingsUI1.SelectedBackgroundProteome = Resources.SettingsList_ELEMENT_NONE_None;
peptideSettingsUI1.OkDialog();
});
// Pasting a Transition List into the Document, p. 18.
string clipboardSaveText = string.Empty;
RunUI(() =>
{
var filePath = GetTestPath(@"Study 7\Study7 transition list.xls");
SetExcelFileClipboardText(filePath, "Simple", 6, false);
clipboardSaveText = ClipboardEx.GetText();
});
{
var messageDlg = ShowDialog <ImportTransitionListErrorDlg>(SkylineWindow.Paste);
PauseForScreenShot <ImportTransitionListErrorDlg>("Error message form (expected)", 18);
OkDialog(messageDlg, messageDlg.CancelDialog);
// Restore the clipboard text after pausing
ClipboardEx.SetText(clipboardSaveText);
}
RunDlg <TransitionSettingsUI>(() => SkylineWindow.ShowTransitionSettingsUI(TransitionSettingsUI.TABS.Instrument), transitionSettingsUI =>
{
transitionSettingsUI.InstrumentMaxMz = 1800;
transitionSettingsUI.OkDialog();
});
RunUI(() =>
{
SkylineWindow.Paste();
SkylineWindow.CollapsePeptides();
});
PauseForScreenShot("Targets tree (selected from main window)", 19);
// Adjusting Modifications Manually, p. 19.
AdjustModifications("AGLCQTFVYGGCR", true, 'V', 747.348);
PauseForScreenShot("Target tree clipped from main window", 22);
AdjustModifications("IVGGWECEK", true, 'V', 541.763);
AdjustModifications("YEVQGEVFTKPQLWP", false, 'L', 913.974);
RunUI(() => SkylineWindow.SaveDocument(GetTestPath(@"Study 7\Study7.sky")));
// Importing Data from a Multiple Sample WIFF file, p. 23.
var importResultsDlg1 = ShowDialog <ImportResultsDlg>(SkylineWindow.ImportResults);
var openDataSourceDialog1 = ShowDialog <OpenDataSourceDialog>(() => importResultsDlg1.NamedPathSets =
importResultsDlg1.GetDataSourcePathsFile(null));
RunUI(() =>
{
openDataSourceDialog1.CurrentDirectory = new MsDataFilePath(GetTestPath("Study 7"));
openDataSourceDialog1.SelectAllFileType(IsFullData ? ".wiff" : ExtensionTestContext.ExtAbWiff); // Force true wiff for FullData
});
if (UseRawFilesOrFullData)
{
var importResultsSamplesDlg = ShowDialog <ImportResultsSamplesDlg>(openDataSourceDialog1.Open);
PauseForScreenShot <ImportResultsSamplesDlg>("Choose Samples form", 23);
RunUI(() =>
{
if (IsFullData)
{
importResultsSamplesDlg.CheckAll(true);
importResultsSamplesDlg.ExcludeSample(0); // Blank
importResultsSamplesDlg.ExcludeSample(25); // QC
importResultsSamplesDlg.ExcludeSample(26);
importResultsSamplesDlg.ExcludeSample(27);
importResultsSamplesDlg.ExcludeSample(28);
importResultsSamplesDlg.ExcludeSample(45); // A2
importResultsSamplesDlg.ExcludeSample(46);
importResultsSamplesDlg.ExcludeSample(47);
importResultsSamplesDlg.ExcludeSample(48);
importResultsSamplesDlg.ExcludeSample(49); // gradientwash
importResultsSamplesDlg.ExcludeSample(50);
importResultsSamplesDlg.ExcludeSample(51);
importResultsSamplesDlg.ExcludeSample(52);
importResultsSamplesDlg.ExcludeSample(53); // A3
importResultsSamplesDlg.ExcludeSample(54);
importResultsSamplesDlg.ExcludeSample(55);
importResultsSamplesDlg.ExcludeSample(56);
}
else
{
importResultsSamplesDlg.CheckAll(false);
importResultsSamplesDlg.IncludeSample(1);
importResultsSamplesDlg.IncludeSample(2);
importResultsSamplesDlg.IncludeSample(11);
importResultsSamplesDlg.IncludeSample(12);
}
});
OkDialog(importResultsSamplesDlg, importResultsSamplesDlg.OkDialog);
}
else
{
RunUI(openDataSourceDialog1.Open);
}
{
var importResultsNameDlg = ShowDialog <ImportResultsNameDlg>(importResultsDlg1.OkDialog);
PauseForScreenShot <ImportDocResultsDlg>("Import Results Common prefix form", 24);
OkDialog(importResultsNameDlg, importResultsNameDlg.YesDialog);
}
WaitForCondition(() =>
SkylineWindow.Document.Settings.HasResults && SkylineWindow.Document.Settings.MeasuredResults.IsLoaded);
RestoreViewOnScreen(25);
// Inspecting and Adjusting Peak Integration, p. 24.
RunUI(() =>
{
SkylineWindow.ShowPeakAreaReplicateComparison();
SkylineWindow.ShowGraphRetentionTime(true);
});
if (!IsPauseForScreenShots && !IsFullData)
{
TestApplyToAll();
}
PauseForScreenShot <GraphSummary.RTGraphView>("Main window with peaks and retention times showing", 25);
CheckReportCompatibility.CheckAll(SkylineWindow.Document);
RunUI(SkylineWindow.EditDelete);
FindNode("IVGGWECEK"); // Not L10N
TransitionGroupTreeNode selNodeGroup = null;
RunUI(() =>
{
selNodeGroup = (TransitionGroupTreeNode)SkylineWindow.SequenceTree.SelectedNode.Nodes[1];
Assert.AreEqual(selNodeGroup.StateImageIndex, (int)SequenceTree.StateImageId.peak_blank);
});
RunDlg <TransitionSettingsUI>(SkylineWindow.ShowTransitionSettingsUI, transitionSettingsUI =>
{
transitionSettingsUI.MZMatchTolerance = 0.065;
transitionSettingsUI.OkDialog();
});
RunUI(() =>
{
Assert.AreEqual((int)SequenceTree.StateImageId.peak, selNodeGroup.StateImageIndex);
SkylineWindow.ToggleIntegrateAll();
});
RunUI(() =>
{
foreach (PeptideDocNode nodePep in SkylineWindow.Document.Molecules)
{
string sequence = nodePep.Peptide.Sequence;
int imageIndex = PeptideTreeNode.GetPeakImageIndex(nodePep, SkylineWindow.SequenceTree);
if ((sequence != null) && (sequence.StartsWith("YLA") || sequence.StartsWith("YEV"))) // Not L10N
{
Assert.AreEqual((int)SequenceTree.StateImageId.keep, imageIndex,
string.Format("Expected keep icon for the peptide {0}, found {1}", sequence, imageIndex));
}
else if (sequence != null)
{
Assert.AreEqual((int)SequenceTree.StateImageId.peak, imageIndex,
string.Format("Expected peak icon for the peptide {0}, found {1}", sequence, imageIndex));
}
else // Custom Ion
{
Assert.AreEqual((int)SequenceTree.StateImageId.peak_blank, imageIndex,
string.Format("Expected peak_blank icon for the custom ion {0}, found {1}", nodePep.ModifiedTarget, imageIndex));
}
}
});
PauseForScreenShot("Main window", 27);
// Data Inspection with Peak Areas View, p. 27.
FindNode("SSDLVALSGGHTFGK"); // Not L10N
RunUI(NormalizeGraphToHeavy);
RestoreViewOnScreen(28);
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas graph metafile", 28);
FindNode((564.7746).ToString(LocalizationHelper.CurrentCulture) + "++"); // ESDTSYVSLK - Not L10N
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas graph metafile", 29);
RunUI(SkylineWindow.ExpandPeptides);
string hgflprLight = (363.7059).ToString(LocalizationHelper.CurrentCulture) + "++"; // HGFLPR - Not L10N
FindNode(hgflprLight);
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas graph metafile", 30);
RunUI(() => SkylineWindow.NormalizeAreaGraphTo(AreaNormalizeToView.area_percent_view));
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas graph normalized metafile", 31);
RunUI(() => SkylineWindow.ShowGraphPeakArea(false));
RunUI(() => SkylineWindow.ActivateReplicate("E_03"));
PauseForScreenShot <GraphChromatogram>("Chromatogram graph metafile with interference", 31);
RunUI(() => SkylineWindow.ShowGraphPeakArea(true));
RunUI(() =>
{
SkylineWindow.ShowPeakAreaPeptideGraph();
SkylineWindow.ShowTotalTransitions();
SkylineWindow.ShowCVValues(true);
SkylineWindow.ShowPeptideOrder(SummaryPeptideOrder.document);
});
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas Peptide Comparison graph metafile", 32);
// Annotating replicates with concentration values
var chooseAnnotationsDlg = ShowDialog <DocumentSettingsDlg>(SkylineWindow.ShowDocumentSettingsDialog);
var editListDlg = ShowDialog <EditListDlg <SettingsListBase <AnnotationDef>, AnnotationDef> >(chooseAnnotationsDlg.EditAnnotationList);
RunUI(editListDlg.ResetList);
var defineAnnotationDlg = ShowDialog <DefineAnnotationDlg>(editListDlg.AddItem);
RunUI(() =>
{
defineAnnotationDlg.AnnotationName = "Concentration";
defineAnnotationDlg.AnnotationType = AnnotationDef.AnnotationType.number;
defineAnnotationDlg.AnnotationTargets = AnnotationDef.AnnotationTargetSet.Singleton(AnnotationDef.AnnotationTarget.replicate);
});
PauseForScreenShot <DefineAnnotationDlg>("Define Annotation form", 33);
OkDialog(defineAnnotationDlg, defineAnnotationDlg.OkDialog);
OkDialog(editListDlg, () => editListDlg.DialogResult = DialogResult.OK);
RunUI(() => chooseAnnotationsDlg.AnnotationsCheckedListBox.SetItemChecked(0, true));
PauseForScreenShot <DocumentSettingsDlg>("Annotation Settings form", 34);
OkDialog(chooseAnnotationsDlg, chooseAnnotationsDlg.OkDialog);
RunUI(() => SkylineWindow.ShowResultsGrid(true));
RunUI(() =>
{
SkylineWindow.SelectedPath =
SkylineWindow.DocumentUI.GetPathTo((int)SrmDocument.Level.MoleculeGroups, 0);
});
WaitForGraphs();
WaitForConditionUI(() => FindOpenForm <LiveResultsGrid>().IsComplete);
RunUI(() =>
{
Settings.Default.ResultsGridSynchSelection = false;
var resultsGrid = FindOpenForm <LiveResultsGrid>().DataGridView;
var colConcentration =
// ReSharper disable LocalizableElement
resultsGrid.Columns.Cast <DataGridViewColumn>().First(col => "Concentration" == col.HeaderText); // Not L10N
// ReSharper restore LocalizableElement
if (IsFullData)
{
float[] concentrations = { 0f, 60, 175, 513, 1500, 2760, 4980, 9060, 16500, 30000 };
for (int i = 0; i < concentrations.Length; i++)
{
for (int j = i * 4; j < (i + 1) * 4; j++)
{
SetCellValue(resultsGrid, j, colConcentration.Index, concentrations[i]);
}
}
}
else
{
SetCellValue(resultsGrid, 0, colConcentration.Index, 0f);
SetCellValue(resultsGrid, 1, colConcentration.Index, 0f);
SetCellValue(resultsGrid, 2, colConcentration.Index, 175f);
SetCellValue(resultsGrid, 3, colConcentration.Index, 175f);
}
});
WaitForGraphs();
PauseForScreenShot <LiveResultsGrid>("Results grid with annotations (scrolled to the end)", 35);
FindNode("SSDLVALSGGHTFGK"); // Not L10N
RunUI(() =>
{
SkylineWindow.ShowPeakAreaReplicateComparison();
SkylineWindow.GroupByReplicateAnnotation("Concentration");
NormalizeGraphToHeavy();
});
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas graph with CVs metafile", 36);
RunUI(() => SkylineWindow.ShowCVValues(false));
RunUI(() => SkylineWindow.SaveDocument());
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas graph grouped by concentration metafile", 36);
PauseForAuditLog();
// Further Exploration, p. 33.
RunUI(() =>
{
SkylineWindow.OpenFile(GetTestPath(@"Study 7\Study II\Study 7ii (site 52).sky")); // Not L10N
SkylineWindow.ShowPeakAreaPeptideGraph();
SkylineWindow.ShowCVValues(true);
});
WaitForCondition(() => SkylineWindow.Document.Settings.MeasuredResults.IsLoaded);
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas peptide comparison graph metafile", 37);
FindNode("LSEPAELTDAVK");
RunUI(SkylineWindow.ShowRTReplicateGraph);
PauseForScreenShot <GraphSummary.RTGraphView>("Retention Times replicate graph metafile", 38);
FindNode("INDISHTQSVSAK");
RunUI(SkylineWindow.ShowPeakAreaReplicateComparison);
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas normalized to heave graph metafile", 38);
RunUI(() => SkylineWindow.NormalizeAreaGraphTo(AreaNormalizeToView.none));
WaitForGraphs();
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas no normalization graph metafile", 39);
FindNode(hgflprLight);
RunUI(() =>
{
SkylineWindow.ShowAllTransitions();
NormalizeGraphToHeavy();
});
WaitForGraphs();
PauseForScreenShot <GraphSummary.AreaGraphView>("Area Ratio to Heavy graph showing interference metafile", 40);
RunUI(() => SkylineWindow.ShowGraphPeakArea(false));
RunUI(() => SkylineWindow.ActivateReplicate("E_ 03"));
WaitForGraphs();
PauseForScreenShot <GraphChromatogram>("Chromatogram graph metafile showing slight interference", 40);
}
private void TestSettingIonsUI()
{
var ions = new MeasuredIon[0];
var ionList = new MeasuredIonList();
ionList.AddRange(ions);
Settings.Default.MeasuredIonList = ionList;
RunUI(() => SkylineWindow.ModifyDocument("Change measured ions", document => document.ChangeSettings(
document.Settings.ChangeTransitionFilter(filter => filter.ChangeMeasuredIons(ions)))));
var tranSettings = ShowDialog <TransitionSettingsUI>(SkylineWindow.ShowTransitionSettingsUI);
var editMeasuredIonList =
ShowDialog <EditListDlg <SettingsListBase <MeasuredIon>, MeasuredIon> >(
tranSettings.EditSpecialTransitionsList);
var editMeasuredIon1 = ShowDialog <EditMeasuredIonDlg>(editMeasuredIonList.AddItem);
RunUI(() =>
{
editMeasuredIon1.SwitchToCustom();
editMeasuredIon1.TextName = "Water";
editMeasuredIon1.Formula = "H2O";
});
var errorDlg = ShowDialog <MessageDlg>(() => editMeasuredIon1.Charge = -1); // Negative charge states are valid for small molecule only, not for reporter ions
AssertEx.AreComparableStrings(String.Format(Resources.MessageBoxHelper_ValidateDecimalTextBox__0__must_be_greater_than_or_equal_to__1__, String.Empty, 1), errorDlg.Message);
RunUI(() => errorDlg.OkDialog()); // Dismiss the warning
RunUI(() =>
{
editMeasuredIon1.Charge = 1;
});
OkDialog(editMeasuredIon1, editMeasuredIon1.OkDialog);
var editMeasuredIon2 = ShowDialog <EditMeasuredIonDlg>(editMeasuredIonList.AddItem);
RunUI(() =>
{
editMeasuredIon2.SwitchToCustom();
editMeasuredIon2.TextName = "Carbon";
editMeasuredIon2.Charge = 1;
editMeasuredIon2.Formula = "CO2";
});
OkDialog(editMeasuredIon2, editMeasuredIon2.OkDialog);
OkDialog(editMeasuredIonList, editMeasuredIonList.OkDialog);
RunUI(() =>
{
tranSettings.SetListAlwaysAdd(0, true);
tranSettings.SetListAlwaysAdd(0, true);
tranSettings.SetListAlwaysAdd(1, true);
});
OkDialog(tranSettings, tranSettings.OkDialog);
IdentityPath path;
var newDoc = SkylineWindow.Document.ImportFasta(new StringReader(">peptide1\nPEPMCIDEPR"),
true, IdentityPath.ROOT, out path);
TransitionGroupDocNode nodeGroup = newDoc.PeptideTransitionGroups.ElementAt(0);
var water = new MeasuredIon("Water", "H2O", null, null, 1);
var carbon = new MeasuredIon("Carbon", "CO2", null, null, 1, true);
var filteredWaterNodes = TransitionGroupTreeNode.GetChoices(nodeGroup, newDoc.Settings,
newDoc.Peptides.ElementAt(0).ExplicitMods, true)
.Cast <TransitionDocNode>()
.Where(node => Equals(node.Transition.CustomIon, water.CustomIon));
Assert.AreEqual(1, filteredWaterNodes.Count());
var filteredCarbonNodes =
TransitionGroupTreeNode.GetChoices(nodeGroup, newDoc.Settings,
newDoc.Peptides.ElementAt(0).ExplicitMods, true)
.Cast <TransitionDocNode>()
.Where(node => Equals(node.Transition.CustomIon, carbon.CustomIon));
var unfilteredCarbonNodes =
TransitionGroupTreeNode.GetChoices(nodeGroup, newDoc.Settings,
newDoc.Peptides.ElementAt(0).ExplicitMods, false)
.Cast <TransitionDocNode>()
.Where(node => Equals(node.Transition.CustomIon, carbon.CustomIon));
Assert.AreEqual(0, filteredCarbonNodes.Count());
Assert.AreEqual(1, unfilteredCarbonNodes.Count());
}
public override string ToString()
{
// Consider: maybe change TransitionGroupDocNode.ToString() to be this as well:
return(TransitionGroupTreeNode.GetLabel(DocNode.TransitionGroup, DocNode.PrecursorMz, string.Empty));
}
private void DoStudy7Test()
{
// Preparing a Document to Accept the Study 7 Transition List, p. 18
RunUI(() => SkylineWindow.NewDocument());
var peptideSettingsUI1 = ShowDialog <PeptideSettingsUI>(SkylineWindow.ShowPeptideSettingsUI);
if (IsCoverShotMode)
{
var modHeavyK = new StaticMod(HEAVY_K, "K", ModTerminus.C, false, null, LabelAtoms.C13 | LabelAtoms.N15, // Not L10N
RelativeRT.Matching, null, null, null);
AddHeavyMod(modHeavyK, peptideSettingsUI1, "Edit Isotope Modification form", 6);
}
var mod13Cr = new StaticMod("Label:13C(6) (C-term R)", "R", ModTerminus.C, false, null, LabelAtoms.C13,
RelativeRT.Matching, null, null, null);
AddHeavyMod(mod13Cr, peptideSettingsUI1, "Edit Isotope Modification form", 18);
RunUI(() =>
{
peptideSettingsUI1.PickedHeavyMods = new[] { "Label:13C(6) (C-term R)", HEAVY_K };
peptideSettingsUI1.PickedLibraries = new string[0];
peptideSettingsUI1.SelectedBackgroundProteome = Resources.SettingsList_ELEMENT_NONE_None;
peptideSettingsUI1.OkDialog();
});
// Pasting a Transition List into the Document, p. 19.
string clipboardSaveText = string.Empty;
RunUI(() =>
{
var filePath = GetTestPath(@"Study 7\Study7 transition list.xls");
SetExcelFileClipboardText(filePath, "Simple", 6, false);
clipboardSaveText = ClipboardEx.GetText();
});
// We expect this to fail due to instrument settings rather than format issues eg "The product m/z 1519.78 is out of range for the instrument settings, in the peptide sequence YEVQGEVFTKPQLWP. Check the Instrument tab in the Transition Settings."
{
var transitionSelectdgl = ShowDialog <ImportTransitionListColumnSelectDlg>(SkylineWindow.Paste);
var messageDlg = ShowDialog <ImportTransitionListErrorDlg>(transitionSelectdgl.AcceptButton.PerformClick);
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),
messageDlg.ErrorList[0].ErrorMessage,
2);
RunUI(() => messageDlg.Size = new Size(838, 192));
PauseForScreenShot <ImportTransitionListErrorDlg>("Error message form (expected)", 19);
OkDialog(messageDlg, messageDlg.CancelButton.PerformClick); // Acknowledge the error but decline to proceed with import
RunUI(() => transitionSelectdgl.DialogResult = DialogResult.Cancel); // Cancel the import
// Restore the clipboard text after pausing
ClipboardEx.SetText(clipboardSaveText);
}
RunDlg <TransitionSettingsUI>(() => SkylineWindow.ShowTransitionSettingsUI(TransitionSettingsUI.TABS.Instrument), transitionSettingsUI =>
{
transitionSettingsUI.InstrumentMaxMz = 1800;
transitionSettingsUI.OkDialog();
});
PasteTransitionListSkipColumnSelect();
RunUI(SkylineWindow.CollapsePeptides);
PauseForScreenShot("Targets tree (selected from main window)", 20);
// Adjusting Modifications Manually, p. 19.
AdjustModifications("AGLCQTFVYGGCR", true, 'V', 747.348);
PauseForScreenShot("Target tree clipped from main window", 22);
AdjustModifications("IVGGWECEK", true, 'V', 541.763);
AdjustModifications("YEVQGEVFTKPQLWP", false, 'L', 913.974);
RunUI(() => SkylineWindow.SaveDocument(GetTestPath(@"Study 7\Study7.sky")));
// Importing Data from a Multiple Sample WIFF file, p. 23.
var importResultsDlg1 = ShowDialog <ImportResultsDlg>(SkylineWindow.ImportResults);
var openDataSourceDialog1 = ShowDialog <OpenDataSourceDialog>(() => importResultsDlg1.NamedPathSets =
importResultsDlg1.GetDataSourcePathsFile(null));
RunUI(() =>
{
openDataSourceDialog1.CurrentDirectory = new MsDataFilePath(GetTestPath("Study 7"));
openDataSourceDialog1.SelectAllFileType(UseRawFilesOrFullData ? ".wiff" : ".mzML"); // Force true wiff for FullData
});
if (UseRawFilesOrFullData)
{
var importResultsSamplesDlg = ShowDialog <ImportResultsSamplesDlg>(openDataSourceDialog1.Open);
PauseForScreenShot <ImportResultsSamplesDlg>("Choose Samples form", 24);
RunUI(() =>
{
if (IsFullData)
{
importResultsSamplesDlg.CheckAll(true);
importResultsSamplesDlg.ExcludeSample(0); // Blank
importResultsSamplesDlg.ExcludeSample(25); // QC
importResultsSamplesDlg.ExcludeSample(26);
importResultsSamplesDlg.ExcludeSample(27);
importResultsSamplesDlg.ExcludeSample(28);
importResultsSamplesDlg.ExcludeSample(45); // A2
importResultsSamplesDlg.ExcludeSample(46);
importResultsSamplesDlg.ExcludeSample(47);
importResultsSamplesDlg.ExcludeSample(48);
importResultsSamplesDlg.ExcludeSample(49); // gradientwash
importResultsSamplesDlg.ExcludeSample(50);
importResultsSamplesDlg.ExcludeSample(51);
importResultsSamplesDlg.ExcludeSample(52);
importResultsSamplesDlg.ExcludeSample(53); // A3
importResultsSamplesDlg.ExcludeSample(54);
importResultsSamplesDlg.ExcludeSample(55);
importResultsSamplesDlg.ExcludeSample(56);
}
else
{
importResultsSamplesDlg.CheckAll(false);
importResultsSamplesDlg.IncludeSample(1);
importResultsSamplesDlg.IncludeSample(2);
importResultsSamplesDlg.IncludeSample(11);
importResultsSamplesDlg.IncludeSample(12);
}
});
OkDialog(importResultsSamplesDlg, importResultsSamplesDlg.OkDialog);
}
else
{
RunUI(openDataSourceDialog1.Open);
}
{
var importResultsNameDlg = ShowDialog <ImportResultsNameDlg>(importResultsDlg1.OkDialog);
PauseForScreenShot <ImportResultsNameDlg>("Import Results Common prefix form", 25);
OkDialog(importResultsNameDlg, importResultsNameDlg.YesDialog);
}
WaitForCondition(() =>
SkylineWindow.Document.Settings.HasResults && SkylineWindow.Document.Settings.MeasuredResults.IsLoaded);
RestoreViewOnScreen(26);
// Inspecting and Adjusting Peak Integration, p. 24.
RunUI(() =>
{
SkylineWindow.ShowPeakAreaReplicateComparison();
SkylineWindow.ShowGraphRetentionTime(true);
SkylineWindow.Size = new Size(1029, 659);
});
if (!IsPauseForScreenShots && !IsFullData)
{
TestApplyToAll();
}
PauseForScreenShot <GraphSummary.RTGraphView>("Main window with peaks and retention times showing", 26);
CheckReportCompatibility.CheckAll(SkylineWindow.Document);
RunUI(SkylineWindow.EditDelete);
FindNode("IVGGWECEK"); // Not L10N
TransitionGroupTreeNode selNodeGroup = null;
RunUI(() =>
{
selNodeGroup = (TransitionGroupTreeNode)SkylineWindow.SequenceTree.SelectedNode.Nodes[1];
Assert.AreEqual(selNodeGroup.StateImageIndex, (int)SequenceTree.StateImageId.peak_blank);
});
RunDlg <TransitionSettingsUI>(SkylineWindow.ShowTransitionSettingsUI, transitionSettingsUI =>
{
transitionSettingsUI.MZMatchTolerance = 0.065;
transitionSettingsUI.OkDialog();
});
RunUI(() =>
{
Assert.AreEqual((int)SequenceTree.StateImageId.peak, selNodeGroup.StateImageIndex);
SkylineWindow.ToggleIntegrateAll();
});
RunUI(() =>
{
foreach (PeptideDocNode nodePep in SkylineWindow.Document.Molecules)
{
string sequence = nodePep.Peptide.Sequence;
int imageIndex = PeptideTreeNode.GetPeakImageIndex(nodePep, SkylineWindow.SequenceTree);
if ((sequence != null) && (sequence.StartsWith("YLA") || sequence.StartsWith("YEV"))) // Not L10N
{
Assert.AreEqual((int)SequenceTree.StateImageId.keep, imageIndex,
string.Format("Expected keep icon for the peptide {0}, found {1}", sequence, imageIndex));
}
else if (sequence != null)
{
Assert.AreEqual((int)SequenceTree.StateImageId.peak, imageIndex,
string.Format("Expected peak icon for the peptide {0}, found {1}", sequence, imageIndex));
}
else // Custom Ion
{
Assert.AreEqual((int)SequenceTree.StateImageId.peak_blank, imageIndex,
string.Format("Expected peak_blank icon for the custom ion {0}, found {1}", nodePep.ModifiedTarget, imageIndex));
}
}
});
PauseForScreenShot("Main window", 27);
// Data Inspection with Peak Areas View, p. 29.
RestoreViewOnScreen(28);
FindNode("SSDLVALSGGHTFGK"); // Not L10N
RunUI(NormalizeGraphToHeavy);
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas graph metafile", 29);
FindNode((564.7746).ToString(LocalizationHelper.CurrentCulture) + "++"); // ESDTSYVSLK - Not L10N
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas graph metafile", 30);
RunUI(SkylineWindow.ExpandPeptides);
string hgflprLight = (363.7059).ToString(LocalizationHelper.CurrentCulture) + "++"; // HGFLPR - Not L10N
FindNode(hgflprLight);
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas graph metafile", 31);
RunUI(() => SkylineWindow.NormalizeAreaGraphTo(NormalizeOption.TOTAL));
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas graph normalized metafile", 32);
RunUI(() =>
{
SkylineWindow.ShowGraphPeakArea(false);
SkylineWindow.ActivateReplicate("E_03");
SkylineWindow.Size = new Size(757, 655);
});
PauseForScreenShot <GraphChromatogram>("Chromatogram graph metafile with interference", 32);
RunUI(() => SkylineWindow.ShowGraphPeakArea(true));
RunUI(() =>
{
SkylineWindow.ShowPeakAreaPeptideGraph();
SkylineWindow.ShowTotalTransitions();
SkylineWindow.ShowCVValues(true);
SkylineWindow.ShowPeptideOrder(SummaryPeptideOrder.document);
});
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas Peptide Comparison graph metafile", 33);
float[] concentrations = { 0f, 60, 175, 513, 1500, 2760, 4980, 9060, 16500, 30000 };
var documentGrid = ShowDialog <DocumentGridForm>(() => SkylineWindow.ShowDocumentGrid(true));
var pathConcentration = PropertyPath.Parse("AnalyteConcentration");
var pathSampleType = PropertyPath.Parse("SampleType");
RunUI(() => documentGrid.ChooseView(Resources.SkylineViewContext_GetDocumentGridRowSources_Replicates));
WaitForConditionUI(() => documentGrid.RowCount == (IsFullData ? concentrations.Length * 4 : 4) &&
documentGrid.FindColumn(pathConcentration) != null &&
documentGrid.FindColumn(pathSampleType) != null); // Let it initialize
RunUI(() =>
{
// Parent is a DocPane and Parent.Parent is the floating window
documentGrid.Parent.Parent.Size = new Size(585, 325);
var documentGridView = documentGrid.DataGridView;
var colConcentration = documentGrid.FindColumn(pathConcentration);
var colStandardType = documentGrid.FindColumn(pathSampleType);
if (IsFullData)
{
for (int i = 0; i < concentrations.Length; i++)
{
for (int j = i * 4; j < (i + 1) * 4; j++)
{
double?concentration = concentrations[i];
SetCellValue(documentGridView, j, colConcentration.Index, concentration);
SetCellValue(documentGridView, j, colStandardType.Index,
concentration == 0 ? SampleType.BLANK : SampleType.STANDARD);
}
}
}
else
{
SetCellValue(documentGridView, 0, colConcentration.Index, 0.0);
SetCellValue(documentGridView, 0, colStandardType.Index, SampleType.BLANK);
SetCellValue(documentGridView, 1, colConcentration.Index, 0.0);
SetCellValue(documentGridView, 1, colStandardType.Index, SampleType.BLANK);
SetCellValue(documentGridView, 2, colConcentration.Index, 175.0);
SetCellValue(documentGridView, 2, colStandardType.Index, SampleType.STANDARD);
SetCellValue(documentGridView, 3, colConcentration.Index, 175.0);
SetCellValue(documentGridView, 3, colStandardType.Index, SampleType.STANDARD);
}
});
WaitForGraphs();
PauseForScreenShot <DocumentGridForm>("Document grid filled (scrolled to the end)", 35);
RunUI(() => documentGrid.Close());
FindNode("SSDLVALSGGHTFGK"); // Not L10N
RunUI(() =>
{
SkylineWindow.ShowPeakAreaReplicateComparison();
var settings = SkylineWindow.DocumentUI.Settings;
var valConcentration = ReplicateValue.GetAllReplicateValues(settings).Skip(1).First();
SkylineWindow.GroupByReplicateValue(valConcentration);
NormalizeGraphToHeavy();
});
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas graph with CVs metafile", 36);
RunUI(() => SkylineWindow.ShowCVValues(false));
RunUI(() => SkylineWindow.SaveDocument());
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas graph grouped by concentration metafile", 37);
PauseForAuditLog();
// Further Exploration, p. 33.
RunUI(() =>
{
SkylineWindow.OpenFile(GetTestPath(@"Study 7\Study II\Study 7ii (site 52).sky")); // Not L10N
SkylineWindow.ShowPeakAreaPeptideGraph();
SkylineWindow.ShowCVValues(true);
});
WaitForCondition(() => SkylineWindow.Document.Settings.MeasuredResults.IsLoaded);
RestoreViewOnScreen(38);
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas peptide comparison graph metafile", 38);
FindNode("LSEPAELTDAVK");
RunUI(() =>
{
SkylineWindow.ShowGraphPeakArea(false);
SkylineWindow.Width = 920;
SkylineWindow.ShowRTReplicateGraph();
});
PauseForScreenShot <GraphSummary.RTGraphView>("Retention Times replicate graph metafile", 38);
FindNode("INDISHTQSVSAK");
RunUI(SkylineWindow.ShowPeakAreaReplicateComparison);
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas normalized to heave graph metafile", 39);
if (IsCoverShotMode)
{
RunUI(() =>
{
Settings.Default.ChromatogramFontSize = 14;
Settings.Default.AreaFontSize = 14;
SkylineWindow.ChangeTextSize(TreeViewMS.LRG_TEXT_FACTOR);
SkylineWindow.AutoZoomBestPeak();
});
RestoreCoverViewOnScreen();
RunUI(() => SkylineWindow.SequenceTree.SelectedNode = SkylineWindow.SelectedNode.Parent);
WaitForGraphs();
RunUI(() => SkylineWindow.SequenceTree.SelectedNode = SkylineWindow.SelectedNode.Nodes[0]);
RunUI(SkylineWindow.FocusDocument);
TakeCoverShot();
return;
}
RunUI(() => SkylineWindow.NormalizeAreaGraphTo(NormalizeOption.NONE));
WaitForGraphs();
PauseForScreenShot <GraphSummary.AreaGraphView>("Peak Areas no normalization graph metafile", 40);
FindNode(hgflprLight);
RunUI(() =>
{
SkylineWindow.ShowAllTransitions();
NormalizeGraphToHeavy();
});
WaitForGraphs();
PauseForScreenShot <GraphSummary.AreaGraphView>("Area Ratio to Heavy graph showing interference metafile", 41);
RunUI(() => SkylineWindow.ShowGraphPeakArea(false));
RunUI(() => SkylineWindow.ActivateReplicate("E_ 03"));
WaitForGraphs();
PauseForScreenShot <GraphChromatogram>("Chromatogram graph metafile showing slight interference", 41);
}
private void VerifyPrecursorRatio(TransitionGroupTreeNode precursorTreeNode, double ratioExpected)
{
Assert.AreEqual(ratioExpected, precursorTreeNode.DocNode.Results[0][0].Ratio.Value, 0.005);
}
protected override void DoTest()
{
RunUI(() =>
{
SkylineWindow.OpenFile(TestFilesDir.GetTestPath("SimpleRatiosTest.sky"));
SkylineWindow.ExpandPrecursors();
});
Assert.IsFalse(SkylineWindow.Document.Settings.PeptideSettings.Quantification.SimpleRatios);
Assert.AreEqual(new NormalizationMethod.RatioToLabel(IsotopeLabelType.heavy),
SkylineWindow.Document.Settings.PeptideSettings.Quantification.NormalizationMethod);
PeptideTreeNode peptideTreeNode = (PeptideTreeNode)SkylineWindow.SequenceTree.Nodes[0].Nodes[0];
TransitionGroupTreeNode lightTreeNode =
(TransitionGroupTreeNode)peptideTreeNode.Nodes[0];
TransitionGroupTreeNode heavyTreeNode = (TransitionGroupTreeNode)peptideTreeNode.Nodes[1];
var lightTransitionAreas =
lightTreeNode.DocNode.Transitions.Select(tran => tran.Results[0][0].Area).ToList();
Assert.AreEqual(4, lightTransitionAreas.Count);
var heavyTransitionAreas =
heavyTreeNode.DocNode.Transitions.Select(tran => tran.Results[0][0].Area).ToList();
Assert.AreEqual(2, heavyTransitionAreas.Count);
// Verify that only the first two transition areas in both precursors contribute to the displayed ratio
var expectedRatio = lightTransitionAreas.Take(2).Sum() / heavyTransitionAreas.Sum();
StringAssert.Contains(lightTreeNode.Text, GetTransitionGroupRatioText(expectedRatio));
RunUI(() =>
{
SkylineWindow.ShowResultsGrid(true);
SkylineWindow.SelectedPath = peptideTreeNode.Path;
});
var resultsGridForm = FindOpenForm <LiveResultsGrid>();
WaitForConditionUI(() => resultsGridForm.IsComplete);
RunDlg <ViewEditor>(resultsGridForm.DataboundGridControl.NavBar.CustomizeView, viewEditor =>
{
viewEditor.ChooseColumnsTab.AddColumn(propertyPathNormalizedArea);
viewEditor.ViewName = "PeptideResultsWithNormalizedArea";
viewEditor.OkDialog();
});
VerifyExpectedRatio(resultsGridForm, expectedRatio);
RunDlg <PeptideSettingsUI>(SkylineWindow.ShowPeptideSettingsUI, peptideSettingsUi =>
{
peptideSettingsUi.SimpleRatios = true;
peptideSettingsUi.OkDialog();
});
Assert.IsTrue(SkylineWindow.Document.Settings.PeptideSettings.Quantification.SimpleRatios);
// When SimpleRatios is true, verify that all transitions contribute to the ratio
expectedRatio = lightTransitionAreas.Sum() / heavyTransitionAreas.Sum();
StringAssert.Contains(lightTreeNode.Text, GetTransitionGroupRatioText(expectedRatio));
VerifyExpectedRatio(resultsGridForm, expectedRatio);
// Verify that deleting a transition from the light precursor does not affect the heavy precursor
Assert.AreEqual(4, lightTreeNode.DocNode.TransitionCount);
Assert.AreEqual(2, heavyTreeNode.DocNode.TransitionCount);
RunUI(() =>
{
SkylineWindow.SequenceTree.SelectedPaths = new[]
{ SkylineWindow.Document.GetPathTo((int)SrmDocument.Level.Transitions, 0) };
SkylineWindow.EditDelete();
});
Assert.AreEqual(3, lightTreeNode.DocNode.TransitionCount);
Assert.AreEqual(2, heavyTreeNode.DocNode.TransitionCount);
expectedRatio = lightTransitionAreas.Skip(1).Sum() / heavyTransitionAreas.Sum();
StringAssert.Contains(lightTreeNode.Text, GetTransitionGroupRatioText(expectedRatio));
RunUI(() => SkylineWindow.SelectedPath = peptideTreeNode.Path);
VerifyExpectedRatio(resultsGridForm, expectedRatio);
}
private void TestSettingIonsUI()
{
var ions = new MeasuredIon[0];
var ionList = new MeasuredIonList();
ionList.AddRange(ions);
Settings.Default.MeasuredIonList = ionList;
RunUI(() => SkylineWindow.ModifyDocument("Change measured ions", document => document.ChangeSettings(
document.Settings.ChangeTransitionFilter(filter => filter.ChangeMeasuredIons(ions)))));
var tranSettings = ShowDialog <TransitionSettingsUI>(SkylineWindow.ShowTransitionSettingsUI);
var editMeasuredIonList =
ShowDialog <EditListDlg <SettingsListBase <MeasuredIon>, MeasuredIon> >(
tranSettings.EditSpecialTransitionsList);
var editMeasuredIon1 = ShowDialog <EditMeasuredIonDlg>(editMeasuredIonList.AddItem);
RunUI(() =>
{
editMeasuredIon1.SwitchToCustom();
editMeasuredIon1.TextName = "Water";
editMeasuredIon1.Formula = "H2O";
});
var errorDlg = ShowDialog <MessageDlg>(() => editMeasuredIon1.Charge = -1); // Negative charge states are valid for small molecule only, not for reporter ions
AssertEx.AreComparableStrings(String.Format(Resources.MessageBoxHelper_ValidateDecimalTextBox__0__must_be_greater_than_or_equal_to__1__, String.Empty, 1), errorDlg.Message);
RunUI(() => errorDlg.OkDialog()); // Dismiss the warning
RunUI(() =>
{
editMeasuredIon1.Charge = 1;
});
OkDialog(editMeasuredIon1, editMeasuredIon1.OkDialog);
var editMeasuredIon2 = ShowDialog <EditMeasuredIonDlg>(editMeasuredIonList.AddItem);
RunUI(() =>
{
editMeasuredIon2.SwitchToCustom();
editMeasuredIon2.TextName = "Carbon";
editMeasuredIon2.Charge = 1;
editMeasuredIon2.Formula = "CO2";
});
OkDialog(editMeasuredIon2, editMeasuredIon2.OkDialog);
OkDialog(editMeasuredIonList, editMeasuredIonList.OkDialog);
RunUI(() =>
{
tranSettings.SetListAlwaysAdd(0, true); // optional water
tranSettings.SetListAlwaysAdd(0, true); // default water
tranSettings.SetListAlwaysAdd(1, true); // optional carbon
});
OkDialog(tranSettings, tranSettings.OkDialog);
RunUI(() => SkylineWindow.ImportFasta(new StringReader(">peptide1\nPEPMCIDEPR"), 2, true, string.Empty));
var newDoc = SkylineWindow.Document;
var water = new MeasuredIon("Water", "H2O", null, null, 1);
var carbon = new MeasuredIon("Carbon", "CO2", null, null, 1, true);
var nodeTranFirst = newDoc.MoleculeTransitions.ElementAt(0);
Assert.IsTrue(nodeTranFirst.Transition.IsCustom());
Assert.AreEqual(water.CustomIon, nodeTranFirst.Transition.CustomIon);
// Sort-of unit test forray away from actually using the UI
var nodeGroup = newDoc.PeptideTransitionGroups.ElementAt(0);
var filteredWaterNodes = TransitionGroupTreeNode.GetChoices(nodeGroup, newDoc.Settings,
newDoc.Peptides.ElementAt(0).ExplicitMods, true)
.Cast <TransitionDocNode>()
.Where(node => Equals(node.Transition.CustomIon, water.CustomIon));
Assert.AreEqual(1, filteredWaterNodes.Count());
var filteredCarbonNodes =
TransitionGroupTreeNode.GetChoices(nodeGroup, newDoc.Settings,
newDoc.Peptides.ElementAt(0).ExplicitMods, true)
.Cast <TransitionDocNode>()
.Where(node => Equals(node.Transition.CustomIon, carbon.CustomIon));
var unfilteredCarbonNodes =
TransitionGroupTreeNode.GetChoices(nodeGroup, newDoc.Settings,
newDoc.Peptides.ElementAt(0).ExplicitMods, false)
.Cast <TransitionDocNode>()
.Where(node => Equals(node.Transition.CustomIon, carbon.CustomIon));
Assert.AreEqual(0, filteredCarbonNodes.Count());
Assert.AreEqual(1, unfilteredCarbonNodes.Count());
// Back to the UI: make sure removing the custom ion from settings
// removes it from the document, which was once an issue that lead
// to a document that could not be roundtripped
RunUI(() => SkylineWindow.SelectedPath = newDoc.GetPathTo((int)SrmDocument.Level.TransitionGroups, 0));
// Add carbon ion
RunDlg <PopupPickList>(SkylineWindow.ShowPickChildrenInTest, dlg =>
{
dlg.ApplyFilter(false);
dlg.ToggleItem(2); // precursor, water, carbon
dlg.OnOk();
});
var docWithCarbon = WaitForDocumentChange(newDoc);
var nodeTranCarbon = docWithCarbon.MoleculeTransitions.ElementAt(1);
Assert.IsTrue(nodeTranCarbon.Transition.IsCustom());
Assert.AreEqual(carbon.CustomIon, nodeTranCarbon.Transition.CustomIon);
RunDlg <TransitionSettingsUI>(SkylineWindow.ShowTransitionSettingsUI, tranSettings2 =>
{
tranSettings2.SetListAlwaysAdd(0, false); // remove water
tranSettings2.OkDialog();
});
var docWithoutWater = WaitForDocumentChange(docWithCarbon);
Assert.AreEqual(0, docWithoutWater.PeptideTransitions.Count(t => Equals(water.CustomIon, t.Transition.CustomIon)));
Assert.AreEqual(1, docWithoutWater.PeptideTransitions.Count(t => Equals(carbon.CustomIon, t.Transition.CustomIon)));
AssertEx.RoundTrip(docWithoutWater);
RunDlg <PopupPickList>(SkylineWindow.ShowPickChildrenInTest, dlg =>
{
dlg.AutoManageChildren = true;
dlg.OnOk();
});
var docWithoutCustom = WaitForDocumentChange(docWithoutWater);
Assert.AreEqual(0, docWithoutCustom.PeptideTransitions.Count(t => t.Transition.IsCustom()));
AssertEx.RoundTrip(docWithoutCustom);
}
public void ReporterIonTest()
{
// Test the code that updates old-style formulas
Assert.AreEqual("C5C'H13N2", BioMassCalc.AddH("C5C'H12N2"));
Assert.AreEqual("CO2H", BioMassCalc.AddH("CO2"));
var docOriginal = new SrmDocument(SrmSettingsList.GetDefault().ChangeTransitionInstrument(instrument => instrument.ChangeMinMz(10))); // H2O2 is not very heavy!
IdentityPath path;
SrmDocument docPeptide = docOriginal.ImportFasta(new StringReader(">peptide1\nPEPMCIDEPR"),
true, IdentityPath.ROOT, out path);
// One of the prolines should have caused an extra transition
Assert.AreEqual(4, docPeptide.PeptideTransitionCount);
Assert.IsTrue(docPeptide.PeptideTransitions.Contains(nodeTran => nodeTran.Transition.Ordinal == 8));
const string formula = "H2O2"; // This was H2O, but that falls below mz=10 at z > 1
const string hydrogenPeroxide = "Hydrogen Perxoide";
var reporterIons = new[] { new MeasuredIon(hydrogenPeroxide, formula, null, null, 1), new MeasuredIon(hydrogenPeroxide, formula, null, null, 2), new MeasuredIon(hydrogenPeroxide, formula, null, null, 3), MeasuredIonList.NTERM_PROLINE };
SrmDocument docReporterIon = docPeptide.ChangeSettings(docPeptide.Settings.ChangeTransitionFilter(filter =>
filter.ChangeMeasuredIons(reporterIons)));
AssertEx.IsDocumentTransitionCount(docReporterIon, 7);
//Check With Monoisotopic
double mass = BioMassCalc.MONOISOTOPIC.CalculateMassFromFormula(formula);
for (int i = 0; i < 3; i++)
{
TransitionDocNode tranNode = docReporterIon.MoleculeTransitions.ElementAt(i);
Transition tran = tranNode.Transition;
Assert.AreEqual(reporterIons[i].CustomIon, tran.CustomIon);
Assert.AreEqual(tran.Charge, i + 1);
Assert.AreEqual(BioMassCalc.MONOISOTOPIC.CalculateIonMz(formula, i + 1), tranNode.Mz, BioMassCalc.MassElectron / 100);
Assert.AreEqual(BioMassCalc.CalculateIonMz(mass, i + 1), tranNode.Mz, BioMassCalc.MassElectron / 100);
}
//Check with Average
TransitionPrediction predSettings =
docReporterIon.Settings.TransitionSettings.Prediction.ChangeFragmentMassType(MassType.Average);
TransitionSettings tranSettings = docReporterIon.Settings.TransitionSettings.ChangePrediction(predSettings);
SrmSettings srmSettings = docReporterIon.Settings.ChangeTransitionSettings(tranSettings);
SrmDocument averageDocument = docReporterIon.ChangeSettings(srmSettings);
mass = BioMassCalc.AVERAGE.CalculateMassFromFormula(formula);
for (int i = 0; i < 3; i++)
{
TransitionDocNode tranNode = averageDocument.MoleculeTransitions.ElementAt(i);
Transition tran = tranNode.Transition;
Assert.AreEqual(reporterIons[i].CustomIon, tran.CustomIon);
Assert.AreEqual(tran.Charge, i + 1);
Assert.AreEqual(BioMassCalc.AVERAGE.CalculateIonMz(formula, i + 1), tranNode.Mz, BioMassCalc.MassElectron / 100);
Assert.AreEqual(BioMassCalc.CalculateIonMz(mass, i + 1), tranNode.Mz, BioMassCalc.MassElectron / 100);
}
//Make sure the rest of the transitions aren't reporter ions
for (int i = 3; i < 7; i++)
{
Transition tran = docReporterIon.MoleculeTransitions.ElementAt(i).Transition;
Assert.AreNotEqual(tran.CustomIon, reporterIons);
}
var optionalIon = new MeasuredIon(hydrogenPeroxide, formula, null, null, 1, true);
SrmDocument optionalDoc = docPeptide.ChangeSettings(docPeptide.Settings.ChangeTransitionFilter(filter =>
filter.ChangeMeasuredIons(new[] { optionalIon })));
Assert.AreEqual(3, optionalDoc.PeptideTransitionCount);
optionalDoc = optionalDoc.ChangeSettings(optionalDoc.Settings.ChangeTransitionFilter(filter =>
filter.ChangeMeasuredIons(new[] { optionalIon.ChangeIsOptional(false) })));
AssertEx.IsDocumentTransitionCount(optionalDoc, 4);
Assert.AreEqual(optionalIon.ChangeIsOptional(false).CustomIon,
optionalDoc.MoleculeTransitions.ElementAt(0).Transition.CustomIon);
optionalDoc =
optionalDoc.ChangeSettings(
optionalDoc.Settings.ChangeTransitionFilter(
filter => filter.ChangeMeasuredIons(new[] { optionalIon.ChangeIsOptional(true) })));
TransitionGroupDocNode nodeGroup = optionalDoc.MoleculeTransitionGroups.ElementAt(0);
var filteredNodes =
TransitionGroupTreeNode.GetChoices(nodeGroup, optionalDoc.Settings,
optionalDoc.Molecules.ElementAt(0).ExplicitMods, true)
.Cast <TransitionDocNode>()
.Where(node => Equals(node.Transition.CustomIon, optionalIon.CustomIon));
var unfilteredNodes =
TransitionGroupTreeNode.GetChoices(nodeGroup, optionalDoc.Settings,
optionalDoc.Molecules.ElementAt(0).ExplicitMods, false)
.Cast <TransitionDocNode>()
.Where(node => Equals(node.Transition.CustomIon, optionalIon.CustomIon));
Assert.AreEqual(0, filteredNodes.Count());
Assert.AreEqual(1, unfilteredNodes.Count());
}
