public IEnumerable <PeptideDocNode> CreatePeptideDocNodes(SrmSettings settings, bool useFilter, Target peptideSequence)
{
PeptideSettings pepSettings = settings.PeptideSettings;
DigestSettings digest = pepSettings.DigestSettings;
IPeptideFilter filter = (useFilter ? settings : PeptideFilter.UNFILTERED);
int? maxLen = null, minLen = null;
var pick = pepSettings.Libraries.Pick;
if (useFilter && pick != PeptidePick.library && pick != PeptidePick.either)
{
// CONSIDER(brendanx): It should be possible to get min and max length from libraries
maxLen = pepSettings.Filter.MaxPeptideLength;
minLen = pepSettings.Filter.MinPeptideLength;
}
foreach (var peptide in pepSettings.Enzyme.Digest(this, digest, maxLen, minLen))
{
if (null != peptideSequence && !Equals(peptideSequence, peptide.Target))
{
continue;
}
foreach (var nodePep in peptide.CreateDocNodes(settings, filter))
{
yield return(nodePep);
}
}
}
public void AddModification(StaticMod mod, ModType type)
{
if (mod == null)
{
return;
}
ImportPeptideSearch.UserDefinedTypedMods.Add(mod);
PeptideSettings newPeptideSettings = SkylineWindow.Document.Settings.PeptideSettings;
var newMods = new List <StaticMod>(
(type == ModType.structural ? newPeptideSettings.Modifications.StaticModifications : newPeptideSettings.Modifications.HeavyModifications)
)
{
mod
};
newPeptideSettings = (type == ModType.structural)
? newPeptideSettings.ChangeModifications(newPeptideSettings.Modifications.ChangeStaticModifications(newMods))
: newPeptideSettings.ChangeModifications(newPeptideSettings.Modifications.ChangeHeavyModifications(newMods));
SkylineWindow.ChangeSettings(SkylineWindow.Document.Settings.ChangePeptideSettings(newPeptideSettings), true,
string.Format(Resources.MatchModificationsControl_AddModification_Add__0__modification__1_, type, mod.Name));
SkylineWindow.Document.Settings.UpdateDefaultModifications(false);
FillLists(SkylineWindow.Document);
}
// N.B. leaving this level of indirection in place as it will be useful in speeding up the Unique Peptides dialog
/// <summary>
/// Examine the background proteome for uniqueness information about the peptides of interest
/// </summary>
/// <param name="peptidesOfInterest">this is a dict instead of a list only because upstream callers have already prepared this, which can be large and expensive to construct</param>
/// <param name="enzyme">how we digest</param>
/// <param name="settings">details like max missed cleavages</param>
/// <param name="progressMonitor">cancellation checker</param>
/// <returns></returns>
public Dictionary <string, DigestionPeptideStatsDetailed> GetPeptidesAppearances(
Dictionary <Target, bool> peptidesOfInterest, Enzyme enzyme, PeptideSettings settings, SrmSettingsChangeMonitor progressMonitor)
{
if (string.IsNullOrEmpty(DatabasePath))
{
return(null);
}
var results = peptidesOfInterest.ToDictionary(pep => pep.Key.Sequence, pep => new DigestionPeptideStatsDetailed());
if (results.Count == 0)
{
return(results);
}
var protease = new ProteaseImpl(enzyme);
var maxPeptideLength = peptidesOfInterest.Max(p => p.Key.Sequence.Length); // No interest in any peptide longer than the longest one of interest
const int DIGEST_CHUNKSIZE = 1000; // Check for cancel every N proteins
var proteinCount = 0;
using (var proteomeDb = OpenProteomeDb())
{
var goal = Math.Max(proteomeDb.GetProteinCount(), 1);
var batchCount = 0;
var minimalProteinInfos = new ProteomeDb.MinimalProteinInfo[DIGEST_CHUNKSIZE];
foreach (var minimalProteinInfo in proteomeDb.GetMinimalProteinInfo()) // Get list of sequence, proteinID, gene, species from the protdb file
{
minimalProteinInfos[batchCount++] = minimalProteinInfo;
var pct = Math.Max(1, 100 * proteinCount++ / goal); // Show at least a little progressat start to give user hope
if (batchCount == 0 && !UpdateProgressAndCheckForCancellation(progressMonitor, pct))
{
return(null);
}
else if (((minimalProteinInfo == null) && --batchCount > 0) || batchCount == DIGEST_CHUNKSIZE)
{
ParallelEx.For(0, batchCount, ii =>
{
var protein = minimalProteinInfos[ii];
foreach (var peptide in
protease.DigestSequence(protein.Sequence, settings.DigestSettings.MaxMissedCleavages, maxPeptideLength))
{
DigestionPeptideStatsDetailed appearances;
if (results.TryGetValue(peptide.Sequence, out appearances))
{
lock (appearances)
{
appearances.Proteins.Add(protein.Id);
appearances.Genes.Add(protein.Gene); // HashSet eliminates duplicates
appearances.Species.Add(protein.Species); // HashSet eliminates duplicates
}
}
}
});
batchCount = 0;
}
}
}
return(results);
}
/// <summary>
/// Get, create, or update the current dictionary that gives uniqueness information for peptides of interest.
/// </summary>
/// <param name="peptideSettings">enzyme info in case we need to perform digestion</param>
/// <param name="peptidesOfInterest">this is a dictionary instead of a list only because we need an efficient lookup, and caller will already have created this which can be large and expensive to construct.</param>
/// <param name="progressMonitor">cancellation checker</param>
/// <returns>updated peptide settings with uniqueness information for peptides of interest</returns>
public Dictionary <Target, DigestionPeptideStats> GetUniquenessDict(PeptideSettings peptideSettings, Dictionary <Target, bool> peptidesOfInterest, SrmSettingsChangeMonitor progressMonitor)
{
// Do we have a cached dictionary suitable to the task?
var enzyme = peptideSettings.Enzyme;
if (!(enzyme.Name != _enzymeNameForPeptideUniquenessDictDigest || peptidesOfInterest.Keys.Any(pep => !_peptideUniquenessDict.ContainsKey(pep))))
{
return(_peptideUniquenessDict); // No change needed
}
if (!_parent.UpdateProgressAndCheckForCancellation(progressMonitor, 0))
{
return(null); // Cancelled
}
// Any peptides we were interested in before (ie in the current dict if any) are likely still
// interesting in future calls, even if not of immediate interest
foreach (var seq in _peptideUniquenessDict.Where(i => !peptidesOfInterest.ContainsKey(i.Key)))
{
peptidesOfInterest.Add(seq.Key, true);
}
var newDict = _parent.GetPeptidesAppearanceCounts(peptidesOfInterest, enzyme, peptideSettings, progressMonitor);
if (newDict == null)
{
return(null); // Cancelled
}
if (!Equals(enzyme.Name, _enzymeNameForPeptideUniquenessDictDigest))
{
_peptideUniquenessDict = new Dictionary <Target, DigestionPeptideStats>();
}
else
{
_peptideUniquenessDict = _peptideUniquenessDict.ToDictionary(s => s.Key, s => s.Value);
}
foreach (var pair in newDict)
{
if (!_peptideUniquenessDict.ContainsKey(pair.Key))
{
_peptideUniquenessDict.Add(pair.Key, pair.Value);
}
else
{
_peptideUniquenessDict[pair.Key] = pair.Value;
}
}
_enzymeNameForPeptideUniquenessDictDigest = enzyme.Name;
if (!_parent.UpdateProgressAndCheckForCancellation(progressMonitor, 100))
{
return(null); // Cancelled
}
return(_peptideUniquenessDict);
}
public DigestHelper(BackgroundProteomeManager manager,
IDocumentContainer container,
SrmDocument document,
PeptideSettings settings,
string nameProteome,
string pathProteome,
bool isTemporary)
{
_manager = manager;
_container = container;
_document = document;
_settings = settings;
_nameProteome = nameProteome;
_pathProteome = pathProteome;
_isTemporary = isTemporary;
}
public IEnumerable <PeptideDocNode> CreatePeptideDocNodes(SrmSettings settings, bool useFilter, string peptideSequence)
{
PeptideSettings pepSettings = settings.PeptideSettings;
DigestSettings digest = pepSettings.DigestSettings;
IPeptideFilter filter = (useFilter ? settings : PeptideFilter.UNFILTERED);
foreach (var peptide in pepSettings.Enzyme.Digest(this, digest))
{
if (null != peptideSequence && peptideSequence != peptide.Sequence)
{
continue;
}
foreach (var nodePep in peptide.CreateDocNodes(settings, filter))
{
yield return(nodePep);
}
}
}
// For use in PeptideSettingsUI, where we may need to force completion for peptide uniqueness constraints
public BackgroundProteome LoadForeground(PeptideSettings settings, SrmSettingsChangeMonitor monitor)
{
if (monitor.IsCanceled())
{
return(null);
}
Assume.IsTrue(ForegroundLoadRequested); // Caller should have called BeginForegroundLoad()
lock (_lockLoadBackgroundProteome) // Wait for background loader, if any, to notice
{
_monitor = monitor;
try
{
return(Load(null, settings, null, false));
}
finally
{
_monitor = null;
}
}
}
public static string IsNotLoadedExplained(PeptideSettings settings, BackgroundProteome backgroundProteome, bool requireResolvedProteinMetadata)
{
if (backgroundProteome.IsNone)
{
return(null);
}
if (!backgroundProteome.DatabaseValidated)
{
return("BackgroundProteomeManager: !backgroundProteome.DatabaseValidated"); // Not L10N
}
if (backgroundProteome.DatabaseInvalid)
{
return(null);
}
if (!requireResolvedProteinMetadata || !backgroundProteome.NeedsProteinMetadataSearch)
{
return(null);
}
return("BackgroundProteomeManager: NeedsProteinMetadataSearch"); // Not L10N
}
public Dictionary <Target, DigestionPeptideStats> GetPeptidesAppearanceCounts(Dictionary <Target, bool> peptidesOfInterest, Enzyme enzyme, PeptideSettings settings, SrmSettingsChangeMonitor progressMonitor)
{
var appearances = GetPeptidesAppearances(peptidesOfInterest, enzyme, settings, progressMonitor);
if (appearances == null)
{
return(null); // Cancelled
}
return(appearances.ToDictionary(pep => new Target(pep.Key),
pep => new DigestionPeptideStats(pep.Value.Proteins.Count, pep.Value.Genes.Count, pep.Value.Species.Count)));
}
/// <summary>
/// For creating at the Molecule level (create molecule and first transition group) or modifying at the transition level
/// Null values imply "don't ask user for this"
/// </summary>
public EditCustomMoleculeDlg(SkylineWindow parent, string title, Identity initialId, IEnumerable <Identity> existingIds, int minCharge, int maxCharge,
SrmSettings settings, string defaultName, string defaultFormula, int?defaultCharge, ExplicitTransitionGroupValues explicitAttributes,
ExplicitRetentionTimeInfo explicitRetentionTime,
IsotopeLabelType defaultIsotopeLabelType, bool enableFormulaEditing = true)
{
Text = title;
_parent = parent;
_initialId = initialId;
_existingIds = existingIds;
_minCharge = minCharge;
_maxCharge = maxCharge;
_transitionSettings = settings != null ? settings.TransitionSettings : null;
_peptideSettings = settings != null ? settings.PeptideSettings : null;
InitializeComponent();
NameText = defaultName;
var needOptionalValuesBox = explicitRetentionTime != null || explicitAttributes != null;
var heightDelta = 0;
if (explicitAttributes == null)
{
ResultExplicitTransitionGroupValues = null;
labelCollisionEnergy.Visible = false;
textCollisionEnergy.Visible = false;
labelSLens.Visible = false;
textSLens.Visible = false;
labelCompensationVoltage.Visible = false;
textCompensationVoltage.Visible = false;
labelConeVoltage.Visible = false;
textConeVoltage.Visible = false;
labelDriftTimeHighEnergyOffsetMsec.Visible = false;
textDriftTimeHighEnergyOffsetMsec.Visible = false;
labelDriftTimeMsec.Visible = false;
textDriftTimeMsec.Visible = false;
if (needOptionalValuesBox)
{
// We blanked out everything but the retention time
var vmargin = labelRetentionTime.Location.Y;
var newHeight = textRetentionTime.Location.Y + textRetentionTime.Height + vmargin;
heightDelta = groupBoxOptionalValues.Height - newHeight;
groupBoxOptionalValues.Height = newHeight;
}
}
else
{
ResultExplicitTransitionGroupValues = new ExplicitTransitionGroupValues(explicitAttributes);
}
string labelAverage = defaultCharge.HasValue
? Resources.EditCustomMoleculeDlg_EditCustomMoleculeDlg_A_verage_m_z_
: Resources.EditCustomMoleculeDlg_EditCustomMoleculeDlg_A_verage_mass_;
string labelMono = defaultCharge.HasValue
? Resources.EditCustomMoleculeDlg_EditCustomMoleculeDlg__Monoisotopic_m_z_
: Resources.EditCustomMoleculeDlg_EditCustomMoleculeDlg__Monoisotopic_mass_;
_formulaBox =
new FormulaBox(Resources.EditMeasuredIonDlg_EditMeasuredIonDlg_Ion__chemical_formula_,
labelAverage,
labelMono,
defaultCharge)
{
Formula = defaultFormula,
Location = new Point(textName.Left, textName.Bottom + 12)
};
Controls.Add(_formulaBox);
_formulaBox.TabIndex = 2;
_formulaBox.Enabled = enableFormulaEditing;
bool needCharge = defaultCharge.HasValue;
textCharge.Visible = labelCharge.Visible = needCharge;
Charge = defaultCharge ?? 0;
if (needOptionalValuesBox && !needCharge)
{
heightDelta += groupBoxOptionalValues.Location.Y - labelCharge.Location.Y;
groupBoxOptionalValues.Location = new Point(groupBoxOptionalValues.Location.X, labelCharge.Location.Y);
}
if (explicitRetentionTime == null)
{
// Don't ask user for retetention times
RetentionTime = null;
RetentionTimeWindow = null;
labelRetentionTime.Visible = false;
labelRetentionTimeWindow.Visible = false;
textRetentionTime.Visible = false;
textRetentionTimeWindow.Visible = false;
if (needOptionalValuesBox)
{
var rtHeight = labelCollisionEnergy.Location.Y - labelRetentionTimeWindow.Location.Y;
groupBoxOptionalValues.Height -= rtHeight;
heightDelta += rtHeight;
}
}
else
{
RetentionTime = explicitRetentionTime.RetentionTime;
RetentionTimeWindow = explicitRetentionTime.RetentionTimeWindow;
}
if (!needOptionalValuesBox)
{
groupBoxOptionalValues.Visible = false;
heightDelta = groupBoxOptionalValues.Height;
}
// Initialize label
if (settings != null && defaultIsotopeLabelType != null)
{
_driverLabelType = new PeptideSettingsUI.LabelTypeComboDriver(comboIsotopeLabelType,
settings.PeptideSettings.Modifications, null, null, null, null)
{
SelectedName = defaultIsotopeLabelType.Name
};
}
else
{
comboIsotopeLabelType.Visible = false;
labelIsotopeLabelType.Visible = false;
}
Height -= heightDelta;
}
public void OkDialog()
{
var helper = new MessageBoxHelper(this);
var charge = 0;
if (textCharge.Visible && !helper.ValidateSignedNumberTextBox(textCharge, _minCharge, _maxCharge, out charge))
{
return;
}
if (RetentionTimeWindow.HasValue && !RetentionTime.HasValue)
{
helper.ShowTextBoxError(textRetentionTimeWindow,
Resources.Peptide_ExplicitRetentionTimeWindow_Explicit_retention_time_window_requires_an_explicit_retention_time_value_);
return;
}
Charge = charge; // Note: order matters here, this settor indirectly updates _formulaBox.MonoMass when formula is empty
if (string.IsNullOrEmpty(_formulaBox.Formula))
{
// Can the text fields be understood as mz?
if (!_formulaBox.ValidateAverageText(helper))
{
return;
}
if (!_formulaBox.ValidateMonoText(helper))
{
return;
}
}
var formula = _formulaBox.Formula;
var monoMass = _formulaBox.MonoMass ?? 0;
var averageMass = _formulaBox.AverageMass ?? 0;
if (monoMass < CustomIon.MIN_MASS || averageMass < CustomIon.MIN_MASS)
{
_formulaBox.ShowTextBoxErrorFormula(helper,
string.Format(Resources.EditCustomMoleculeDlg_OkDialog_Custom_molecules_must_have_a_mass_greater_than_or_equal_to__0__,
CustomIon.MIN_MASS));
return;
}
if (monoMass > CustomIon.MAX_MASS || averageMass > CustomIon.MAX_MASS)
{
_formulaBox.ShowTextBoxErrorFormula(helper,
string.Format(Resources.EditCustomMoleculeDlg_OkDialog_Custom_molecules_must_have_a_mass_less_than_or_equal_to__0__, CustomIon.MAX_MASS));
return;
}
if ((_transitionSettings != null) &&
(!_transitionSettings.IsMeasurablePrecursor(BioMassCalc.CalculateIonMz(monoMass, charge)) ||
!_transitionSettings.IsMeasurablePrecursor(BioMassCalc.CalculateIonMz(averageMass, charge))))
{
_formulaBox.ShowTextBoxErrorFormula(helper, Resources.SkylineWindow_AddMolecule_The_precursor_m_z_for_this_molecule_is_out_of_range_for_your_instrument_settings_);
return;
}
if (!string.IsNullOrEmpty(_formulaBox.Formula))
{
try
{
ResultCustomIon = new DocNodeCustomIon(formula, textName.Text);
}
catch (InvalidDataException x)
{
_formulaBox.ShowTextBoxErrorFormula(helper, x.Message);
return;
}
}
else
{
ResultCustomIon = new DocNodeCustomIon(monoMass, averageMass, textName.Text);
}
// Did user change the list of heavy labels?
if (_driverLabelType != null)
{
PeptideModifications modifications = new PeptideModifications(
_peptideSettings.Modifications.StaticModifications,
_peptideSettings.Modifications.MaxVariableMods,
_peptideSettings.Modifications.MaxNeutralLosses,
_driverLabelType.GetHeavyModifications(), // This is the only thing the user may have altered
_peptideSettings.Modifications.InternalStandardTypes);
var settings = _peptideSettings.ChangeModifications(modifications);
// Only update if anything changed
if (!Equals(settings, _peptideSettings))
{
SrmSettings newSettings = _parent.DocumentUI.Settings.ChangePeptideSettings(settings);
if (!_parent.ChangeSettings(newSettings, true))
{
return;
}
_peptideSettings = newSettings.PeptideSettings;
}
}
// See if this combination of charge and label would conflict with any existing transition groups
if (_existingIds != null && _existingIds.Any(t =>
{
var transitionGroup = t as TransitionGroup;
return(transitionGroup != null && Equals(transitionGroup.LabelType, IsotopeLabelType) &&
Equals(transitionGroup.PrecursorCharge, Charge) && !ReferenceEquals(t, _initialId));
}))
{
helper.ShowTextBoxError(textName,
Resources.EditCustomMoleculeDlg_OkDialog_A_precursor_with_that_charge_and_label_type_already_exists_, textName.Text);
return;
}
// See if this would conflict with any existing transitions
if (_existingIds != null && (_existingIds.Any(t =>
{
var transition = t as Transition;
return(transition != null && ((transition.Charge == Charge) && Equals(transition.CustomIon, ResultCustomIon)) && !ReferenceEquals(t, _initialId));
})))
{
helper.ShowTextBoxError(textName,
Resources.EditCustomMoleculeDlg_OkDialog_A_similar_transition_already_exists_, textName.Text);
return;
}
DialogResult = DialogResult.OK;
}
/// <summary>
/// For creating at the Molecule level (create molecule and first transition group) or modifying at the transition level
/// Null values imply "don't ask user for this"
/// </summary>
public EditCustomMoleculeDlg(SkylineWindow parent, UsageMode usageMode, string title, Identity initialId,
IEnumerable <Identity> existingIds, int minCharge, int maxCharge,
SrmSettings settings, CustomMolecule molecule, Adduct defaultCharge,
ExplicitTransitionGroupValues explicitTransitionGroupAttributes,
ExplicitTransitionValues explicitTransitionAttributes,
ExplicitRetentionTimeInfo explicitRetentionTime,
IsotopeLabelType defaultIsotopeLabelType)
{
Text = title;
_parent = parent;
_initialId = initialId;
_existingIds = existingIds;
_minCharge = minCharge;
_maxCharge = maxCharge;
_transitionSettings = settings != null ? settings.TransitionSettings : null;
_peptideSettings = settings != null ? settings.PeptideSettings : null;
_resultAdduct = Adduct.EMPTY;
_resultCustomMolecule = molecule;
_usageMode = usageMode;
var enableFormulaEditing = usageMode == UsageMode.moleculeNew || usageMode == UsageMode.moleculeEdit ||
usageMode == UsageMode.fragment;
var enableAdductEditing = usageMode == UsageMode.moleculeNew || usageMode == UsageMode.precursor ||
usageMode == UsageMode.fragment;
var suggestOnlyAdductsWithMass = usageMode != UsageMode.fragment;
var needExplicitTransitionValues = usageMode == UsageMode.fragment;
var needExplicitTransitionGroupValues = usageMode == UsageMode.moleculeNew || usageMode == UsageMode.precursor;
InitializeComponent();
NameText = molecule == null ? String.Empty : molecule.Name;
textName.Enabled = usageMode == UsageMode.moleculeNew || usageMode == UsageMode.moleculeEdit ||
usageMode == UsageMode.fragment; // Can user edit name?
var needOptionalValuesBox = explicitRetentionTime != null || explicitTransitionGroupAttributes != null || explicitTransitionAttributes != null;
if (!needExplicitTransitionValues)
{
labelCollisionEnergy.Visible = false;
textCollisionEnergy.Visible = false;
labelSLens.Visible = false;
textSLens.Visible = false;
labelConeVoltage.Visible = false;
textConeVoltage.Visible = false;
labelIonMobilityHighEnergyOffset.Visible = false;
textIonMobilityHighEnergyOffset.Visible = false;
labelDeclusteringPotential.Visible = false;
textDeclusteringPotential.Visible = false;
}
if (!needExplicitTransitionGroupValues)
{
labelCCS.Visible = false;
textBoxCCS.Visible = false;
labelIonMobility.Visible = false;
textIonMobility.Visible = false;
labelIonMobilityUnits.Visible = false;
comboBoxIonMobilityUnits.Visible = false;
}
var heightDelta = 0;
// Initialise the ion mobility units dropdown with L10N values
foreach (eIonMobilityUnits t in Enum.GetValues(typeof(eIonMobilityUnits)))
{
comboBoxIonMobilityUnits.Items.Add(IonMobilityFilter.IonMobilityUnitsL10NString(t));
}
if (needOptionalValuesBox)
{
var newHeight = groupBoxOptionalValues.Height;
var movers = new List <Control>();
int offset = 0;
if (!needExplicitTransitionGroupValues && !needExplicitTransitionValues)
{
// We blanked out everything but the retention time
newHeight = labelCollisionEnergy.Location.Y;
}
else if (!needExplicitTransitionGroupValues)
{
// We need to shift transition-level items up to where retention time was
movers.AddRange(new Control[] {
textCollisionEnergy, labelCollisionEnergy, textDeclusteringPotential, labelDeclusteringPotential, textSLens,
labelSLens, textConeVoltage, labelConeVoltage, textIonMobilityHighEnergyOffset, labelIonMobilityHighEnergyOffset
});
labelIonMobilityHighEnergyOffset.Location = labelIonMobility.Location;
textIonMobilityHighEnergyOffset.Location = textIonMobility.Location;
offset = labelCollisionEnergy.Location.Y - labelRetentionTime.Location.Y;
newHeight = textBoxCCS.Location.Y;
}
else if (!needExplicitTransitionValues)
{
// We need to shift precursor-level items up to where retention time was
movers.AddRange(new Control[] { textBoxCCS, labelCCS, textIonMobility,
labelIonMobility, comboBoxIonMobilityUnits, labelIonMobilityUnits });
offset = labelIonMobility.Location.Y - (explicitRetentionTime == null ? labelRetentionTime.Location.Y : labelCollisionEnergy.Location.Y);
newHeight = explicitRetentionTime == null ? textSLens.Location.Y : textIonMobility.Location.Y;
}
foreach (var mover in movers)
{
mover.Anchor = AnchorStyles.Left | AnchorStyles.Top;
mover.Location = new Point(mover.Location.X, mover.Location.Y - offset);
}
heightDelta = groupBoxOptionalValues.Height - newHeight;
groupBoxOptionalValues.Height = newHeight;
}
ResultExplicitTransitionGroupValues = new ExplicitTransitionGroupValues(explicitTransitionGroupAttributes);
ResultExplicitTransitionValues = new ExplicitTransitionValues(explicitTransitionAttributes);
string labelAverage = !defaultCharge.IsEmpty
? Resources.EditCustomMoleculeDlg_EditCustomMoleculeDlg_A_verage_m_z_
: Resources.EditCustomMoleculeDlg_EditCustomMoleculeDlg_A_verage_mass_;
string labelMono = !defaultCharge.IsEmpty
? Resources.EditCustomMoleculeDlg_EditCustomMoleculeDlg__Monoisotopic_m_z_
: Resources.EditCustomMoleculeDlg_EditCustomMoleculeDlg__Monoisotopic_mass_;
var defaultFormula = molecule == null ? string.Empty : molecule.Formula;
var transition = initialId as Transition;
FormulaBox.EditMode editMode;
if (enableAdductEditing && !enableFormulaEditing)
{
editMode = FormulaBox.EditMode.adduct_only;
}
else if (!enableAdductEditing && enableFormulaEditing)
{
editMode = FormulaBox.EditMode.formula_only;
}
else
{
editMode = FormulaBox.EditMode.formula_and_adduct;
}
string formulaBoxLabel;
if (defaultCharge.IsEmpty)
{
formulaBoxLabel = Resources.EditCustomMoleculeDlg_EditCustomMoleculeDlg_Chemi_cal_formula_;
}
else if (editMode == FormulaBox.EditMode.adduct_only)
{
var prompt = defaultFormula;
if (string.IsNullOrEmpty(defaultFormula) && molecule != null)
{
// Defined by mass only
prompt = molecule.ToString();
}
formulaBoxLabel = string.Format(Resources.EditCustomMoleculeDlg_EditCustomMoleculeDlg_Addu_ct_for__0__,
prompt);
}
else
{
formulaBoxLabel = Resources.EditMeasuredIonDlg_EditMeasuredIonDlg_Ion__chemical_formula_;
}
double?averageMass = null;
double?monoMass = null;
if (transition != null && string.IsNullOrEmpty(defaultFormula) && transition.IsCustom())
{
averageMass = transition.CustomIon.AverageMass;
monoMass = transition.CustomIon.MonoisotopicMass;
}
else if (molecule != null)
{
averageMass = molecule.AverageMass;
monoMass = molecule.MonoisotopicMass;
}
_formulaBox =
new FormulaBox(false, // Not proteomic, so offer Cl and Br in atoms popup
formulaBoxLabel,
labelAverage,
labelMono,
defaultCharge,
editMode,
suggestOnlyAdductsWithMass)
{
NeutralFormula = defaultFormula,
AverageMass = averageMass,
MonoMass = monoMass,
Location = new Point(textName.Left, textName.Bottom + 12)
};
_formulaBox.ChargeChange += (sender, args) =>
{
if (!_formulaBox.Adduct.IsEmpty)
{
Adduct = _formulaBox.Adduct;
var revisedFormula = _formulaBox.NeutralFormula + Adduct.AdductFormula;
if (!Equals(revisedFormula, _formulaBox.Formula))
{
_formulaBox.Formula = revisedFormula;
}
if (string.IsNullOrEmpty(_formulaBox.NeutralFormula) && averageMass.HasValue)
{
_formulaBox.AverageMass = averageMass;
_formulaBox.MonoMass = monoMass;
}
}
};
Controls.Add(_formulaBox);
_formulaBox.TabIndex = 2;
_formulaBox.Enabled = enableFormulaEditing || enableAdductEditing;
Adduct = defaultCharge;
var needCharge = !Adduct.IsEmpty;
textCharge.Visible = labelCharge.Visible = needCharge;
if (needOptionalValuesBox && !needCharge)
{
heightDelta += groupBoxOptionalValues.Location.Y - labelCharge.Location.Y;
groupBoxOptionalValues.Location = new Point(groupBoxOptionalValues.Location.X, labelCharge.Location.Y);
}
if (explicitRetentionTime == null)
{
// Don't ask user for retetention times
RetentionTime = null;
RetentionTimeWindow = null;
labelRetentionTime.Visible = false;
labelRetentionTimeWindow.Visible = false;
textRetentionTime.Visible = false;
textRetentionTimeWindow.Visible = false;
}
else
{
RetentionTime = explicitRetentionTime.RetentionTime;
RetentionTimeWindow = explicitRetentionTime.RetentionTimeWindow;
}
if (!needOptionalValuesBox)
{
groupBoxOptionalValues.Visible = false;
heightDelta = groupBoxOptionalValues.Height;
}
// Initialize label
if (settings != null && defaultIsotopeLabelType != null)
{
_driverLabelType = new PeptideSettingsUI.LabelTypeComboDriver(PeptideSettingsUI.LabelTypeComboDriver.UsageType.InternalStandardPicker, comboIsotopeLabelType,
settings.PeptideSettings.Modifications, null, null, null, null)
{
SelectedName = defaultIsotopeLabelType.Name
};
}
else
{
comboIsotopeLabelType.Visible = false;
labelIsotopeLabelType.Visible = false;
}
Height -= heightDelta;
}
public bool HasDigestion(PeptideSettings peptideSettings)
{
return(DigestionNames.Contains(peptideSettings.Enzyme.Name));
}
[MethodImpl(MethodImplOptions.NoOptimization)] // TODO(nicksh): reenable optimizations after we track down a NullReferenceException
public static IList <ListViewItem> CreateListViewItems(IList <ProteinMatch> matches, String searchText, ProteinMatchTypes matchTypes, PeptideSettings peptideSettings, int maxCount)
{
var listItems = new SortedList <string, ListViewItem>();
var setUsedMatches = new HashSet <string>();
// First check for matching by sequence
foreach (var match in matches)
{
if (matchTypes.Contains(ProteinMatchType.sequence))
{
HashSet <String> addedPeptideSequences = new HashSet <string>();
FastaSequence fastaSequence;
try
{
fastaSequence = new FastaSequence("name", "description", new ProteinMetadata[0], match.Protein.Sequence); // Not L10N
}
catch (InvalidDataException)
{
// It's possible that the peptide sequence in the fasta file was bogus, in which case we just don't digest it.
continue;
}
foreach (Peptide peptide in peptideSettings.Enzyme.Digest(fastaSequence, peptideSettings.DigestSettings))
{
if (!peptide.Sequence.StartsWith(searchText))
{
continue;
}
if (!addedPeptideSequences.Add(peptide.Sequence))
{
continue;
}
var listItem = new ListViewItem
{
Text = peptide.Sequence,
Tag = new StatementCompletionItem
{
Peptide = peptide.Sequence,
ProteinInfo = match.Protein.ProteinMetadata,
SearchText = searchText
},
};
StatementCompletionForm.AddDescription(listItem,
match.Protein.ProteinMetadata.TextForMatchTypes(matchTypes),
null);
setUsedMatches.Add(match.Protein.Name);
listItem.ImageIndex = (int)ImageId.peptide;
var tooltip = new StringBuilder();
tooltip.AppendLine(Resources.StatementCompletionTextBox_CreateListViewItems_Descriptions)
.Append(match.Protein.ProteinMetadata.TextForMatchTypes(matchTypes));
foreach (var name in match.Protein.AlternativeNames)
{
tooltip.AppendLine().Append(name.TextForMatchTypes(matchTypes));
}
listItem.ToolTipText = StripTabs(tooltip.ToString());
// Note the leading space in this sort key - we'd like to list sequence matches first
var key = TextUtil.SpaceSeparate(" ", listItem.Text, listItem.ToolTipText); // Not L10N
if (!listItems.ContainsKey(key))
{
listItems.Add(key, listItem);
}
}
}
}
if (listItems.Count >= maxCount)
{
return(new List <ListViewItem>(listItems.Values)); // We used to exit here if we had any matches - but that's frustrating when you're not actually trying to match by sequence
}
// Decide which field not to display on righthand side, based on what's already showing on the left due to View|Targets|By* menu
ProteinMatchTypes displayMatchTypes = ProteinMatchTypes.ALL;
switch (SequenceTree.ProteinsDisplayMode)
{
case ProteinMetadataManager.ProteinDisplayMode.ByName:
displayMatchTypes = displayMatchTypes.Except(ProteinMatchType.name);
break;
case ProteinMetadataManager.ProteinDisplayMode.ByAccession:
displayMatchTypes = displayMatchTypes.Except(ProteinMatchType.accession);
break;
case ProteinMetadataManager.ProteinDisplayMode.ByGene:
displayMatchTypes = displayMatchTypes.Except(ProteinMatchType.gene);
break;
case ProteinMetadataManager.ProteinDisplayMode.ByPreferredName:
displayMatchTypes = displayMatchTypes.Except(ProteinMatchType.preferredName);
break;
}
ProteinMatchTypes secondPassMatchTypes = matchTypes.Except(
ProteinMatchType.sequence, // We already did sequence
ProteinMatchType.description); // And aren't ready for description
foreach (var match in matches)
{
if (setUsedMatches.Contains(match.Protein.Name))
{
continue;
}
// Try matching on name, accession etc - cycle through name, accession, preferredName, gene
foreach (ProteinMatchType tryType in secondPassMatchTypes)
{
if (match.MatchTypes.Contains(tryType))
{
var listItem = new ListViewItem();
// Show description, and any other fields we were searching on
if (match.AlternativeName != null)
{
listItem.Text = ProteinMetadataManager.ProteinModalDisplayText(match.AlternativeName, Settings.Default.ShowPeptidesDisplayMode);
listItem.Tag = new StatementCompletionItem {
ProteinInfo = match.AlternativeName, SearchText = searchText
};
StatementCompletionForm.AddDescription(listItem,
match.AlternativeName.TextForMatchTypes(displayMatchTypes.Except(ProteinMatchType.name)), searchText);
}
else
{
listItem.Text = ProteinMetadataManager.ProteinModalDisplayText(match.Protein.ProteinMetadata, Settings.Default.ShowPeptidesDisplayMode);
listItem.Tag = new StatementCompletionItem {
ProteinInfo = match.Protein.ProteinMetadata, SearchText = searchText
};
StatementCompletionForm.AddDescription(listItem,
match.Protein.ProteinMetadata.TextForMatchTypes(displayMatchTypes), searchText);
}
setUsedMatches.Add(match.Protein.Name);
listItem.ImageIndex = (int)ImageId.protein;
var tooltip = new StringBuilder();
tooltip.AppendLine(Resources.StatementCompletionTextBox_CreateListViewItems_Descriptions)
.Append(match.Protein.ProteinMetadata.TextForMatchTypes(displayMatchTypes));
foreach (var altName in match.Protein.AlternativeNames)
{
tooltip.AppendLine().Append(altName.TextForMatchTypes(displayMatchTypes));
}
listItem.ToolTipText = StripTabs(tooltip.ToString());
// We want the sort to be on the particular bit of metadata that we matched
var key = TextUtil.SpaceSeparate(match.Protein.ProteinMetadata.TextForMatchTypes(ProteinMatchTypes.Singleton(tryType)),
listItem.Text, listItem.ToolTipText);
if (!listItems.ContainsKey(key))
{
listItems.Add(key, listItem);
}
break;
}
}
}
if (listItems.Count >= maxCount)
{
return(new List <ListViewItem>(listItems.Values)); // We used to exit here if we had any matches - but that's frustrating when you're not actually trying to match by sequence
}
// Any matches by description?
foreach (var match in matches)
{
if (setUsedMatches.Contains(match.Protein.Name))
{
continue;
}
if (match.MatchTypes.Contains(ProteinMatchType.description))
{
ProteinMetadata mainName = match.AlternativeDescription;
string matchName = match.Protein.Name;
var proteinInfo = match.Protein.ProteinMetadata;
if (matchName != null && matchName.Length > MAX_NAME_LENGTH)
{
proteinInfo = proteinInfo.ChangeName(matchName.Substring(0, MAX_NAME_LENGTH) + "..."); // Not L10N
}
var alternativeNames = new List <ProteinMetadata>();
if (mainName == null)
{
mainName = proteinInfo;
}
else
{
alternativeNames.Add(proteinInfo);
}
var listItem = new ListViewItem
{
Text = ProteinMetadataManager.ProteinModalDisplayText(mainName, Settings.Default.ShowPeptidesDisplayMode),
ImageIndex = (int)ImageId.protein,
Tag = new StatementCompletionItem {
ProteinInfo = proteinInfo, SearchText = searchText
}
};
StatementCompletionForm.AddDescription(listItem, mainName.TextForMatchTypes(displayMatchTypes), searchText);
if (match.Protein.AlternativeNames.Count > 0)
{
alternativeNames.AddRange(match.Protein.AlternativeNames);
StringBuilder tooltip = new StringBuilder(Resources.StatementCompletionTextBox_CreateListViewItems_Alternative_Names);
foreach (var altName in alternativeNames)
{
if (altName.Name == mainName.Name)
{
continue;
}
tooltip.AppendLine().Append(altName.TextForMatchTypes(displayMatchTypes.Union(ProteinMatchType.name)));
}
listItem.ToolTipText = StripTabs(tooltip.ToString());
}
// We want the sort to be on what we matched in the description, and what follows.
var remains = match.Protein.ProteinMetadata.Description ?? string.Empty;
int pos = remains.ToLower().IndexOf(searchText.ToLower(), StringComparison.Ordinal);
if (pos > 0)
{
remains = remains.Substring(pos);
}
var key = TextUtil.SpaceSeparate(remains, listItem.Text, listItem.ToolTipText);
if (!listItems.ContainsKey(key))
{
listItems.Add(key, listItem);
}
}
}
return(new List <ListViewItem>(listItems.Values));
}
private BackgroundProteome Load(IDocumentContainer container, PeptideSettings settings, SrmDocument docCurrent, bool isBackgroundLoad)
{
// Only allow one background proteome to load at a time. This can
// get tricky, if the user performs an undo and then a redo across
// a change in background proteome.
// Our only priority is accessing web services to add missing protein metadata.
// There may also be a load initiation by the Peptide Settings dialog as foreground task,
// it takes priority over the background task.
lock (_lockLoadBackgroundProteome)
{
BackgroundProteome originalBackgroundProteome = settings.BackgroundProteome;
BackgroundProteome validatedBackgroundProtome = originalBackgroundProteome.DatabaseValidated
? originalBackgroundProteome
: new BackgroundProteome(originalBackgroundProteome.BackgroundProteomeSpec);
if (IsNotLoadedExplained(settings, validatedBackgroundProtome, true) == null)
{
// protein metadata is resolved
CompleteProcessing(container, validatedBackgroundProtome);
Helpers.AssignIfEquals(ref validatedBackgroundProtome, originalBackgroundProteome);
return(validatedBackgroundProtome); // No change needed
}
// we are here to resolve the protein metadata
string name = originalBackgroundProteome.Name;
IProgressStatus progressStatus =
new ProgressStatus(string.Format(Resources.BackgroundProteomeManager_LoadBackground_Resolving_protein_details_for__0__proteome, name));
try
{
// The transaction commit for writing the digestion info can be very lengthy, avoid lock timeouts
// by doing that work in a tempfile that no other thread knows aboout
using (FileSaver fs = new FileSaver(originalBackgroundProteome.DatabasePath, StreamManager))
{
File.Copy(originalBackgroundProteome.DatabasePath, fs.SafeName, true);
var digestHelper = new DigestHelper(this, container, docCurrent, name, fs.SafeName, true);
bool success = digestHelper.LookupProteinMetadata(ref progressStatus);
if (digestHelper.IsCanceled || !success)
{
// Processing was canceled
if (docCurrent != null)
{
EndProcessing(docCurrent);
}
UpdateProgress(progressStatus.Cancel());
return(null);
}
using (var proteomeDb = ProteomeDb.OpenProteomeDb(originalBackgroundProteome.DatabasePath))
{
proteomeDb.DatabaseLock.AcquireWriterLock(int.MaxValue); // Wait for any existing readers to complete, prevent any new ones
try
{
if (File.GetLastWriteTime(fs.RealName) <= File.GetLastWriteTime(fs.SafeName)) // Don't overwrite if foreground task has already updated
{
proteomeDb.CloseDbConnection(); // Get rid of any file handles
if (!fs.Commit())
{
if (docCurrent != null)
{
EndProcessing(docCurrent);
}
throw new IOException(string.Format(Resources.BackgroundProteomeManager_LoadBackground_Unable_to_rename_temporary_file_to__0__,
fs.RealName));
}
}
}
finally
{
proteomeDb.DatabaseLock.ReleaseWriterLock();
}
}
var updatedProteome = new BackgroundProteome(originalBackgroundProteome);
using (var proteomeDb = originalBackgroundProteome.OpenProteomeDb())
{
proteomeDb.AnalyzeDb(); // Now it's safe to start this potentially lengthy indexing operation
}
CompleteProcessing(container, updatedProteome);
UpdateProgress(progressStatus.Complete());
return(updatedProteome);
}
}
catch (Exception x)
{
var message = new StringBuilder();
message.AppendLine(
string.Format(Resources.BackgroundProteomeManager_LoadBackground_Failed_updating_background_proteome__0__,
name));
message.Append(x.Message);
UpdateProgress(progressStatus.ChangeErrorException(new IOException(message.ToString(), x)));
return(null);
}
}
}
public Digestion GetDigestion(ProteomeDb proteomeDb, PeptideSettings peptideSettings)
{
return(proteomeDb.GetDigestion(peptideSettings.Enzyme.Name));
}
public Dictionary <Target, bool> PeptidesUniquenessFilter(Dictionary <Target, bool> sequences, PeptideSettings peptideSettings, SrmSettingsChangeMonitor progressMonitor)
{
var peptideUniquenessConstraint = peptideSettings.Filter.PeptideUniqueness;
Assume.IsTrue(sequences.All(s => s.Value)); // Caller should seed this with all true
if (peptideUniquenessConstraint == PeptideFilter.PeptideUniquenessConstraint.none ||
peptideSettings.BackgroundProteome == null || peptideSettings.BackgroundProteome.IsNone)
{
return(sequences); // No filtering
}
lock (_cache)
{
var peptideUniquenessDict = _cache.GetUniquenessDict(peptideSettings, sequences, progressMonitor);
if (peptideUniquenessDict == null)
{
return(new Dictionary <Target, bool>()); // Cancelled
}
foreach (var seq in sequences.Keys.ToArray())
{
DigestionPeptideStats appearances;
if (peptideUniquenessDict.TryGetValue(seq, out appearances))
{
bool isUnique;
switch (peptideUniquenessConstraint)
{
case PeptideFilter.PeptideUniquenessConstraint.protein:
isUnique = appearances.Proteins <= 1;
break;
case PeptideFilter.PeptideUniquenessConstraint.gene:
isUnique = appearances.Genes <= 1;
break;
case PeptideFilter.PeptideUniquenessConstraint.species:
isUnique = appearances.Species <= 1;
break;
default:
throw new ArgumentOutOfRangeException(nameof(peptideSettings));
}
sequences[seq] = isUnique;
}
}
}
return(sequences);
}
public Digestion GetDigestion(ProteomeDb proteomeDb, PeptideSettings peptideSettings)
{
return(proteomeDb.GetDigestion());
}
public static ImportFastaSettings GetDefault(PeptideSettings peptideSettings)
{
return(new ImportFastaSettings(peptideSettings.Enzyme,
peptideSettings.DigestSettings.MaxMissedCleavages, null, null, string.Empty, null, false));
}
public void OkDialog()
{
var helper = new MessageBoxHelper(this);
var charge = 0;
if (textCharge.Visible &&
!helper.ValidateSignedNumberTextBox(textCharge, _minCharge, _maxCharge, out charge))
{
return;
}
var adduct = Adduct.NonProteomicProtonatedFromCharge(charge);
if (RetentionTimeWindow.HasValue && !RetentionTime.HasValue)
{
helper.ShowTextBoxError(textRetentionTimeWindow,
Resources
.Peptide_ExplicitRetentionTimeWindow_Explicit_retention_time_window_requires_an_explicit_retention_time_value_);
return;
}
if (Adduct.IsEmpty || Adduct.AdductCharge != adduct.AdductCharge)
{
Adduct =
adduct; // Note: order matters here, this settor indirectly updates _formulaBox.MonoMass when formula is empty
}
if (string.IsNullOrEmpty(_formulaBox.NeutralFormula))
{
// Can the text fields be understood as mz?
if (!_formulaBox.ValidateAverageText(helper))
{
return;
}
if (!_formulaBox.ValidateMonoText(helper))
{
return;
}
}
var monoMass = new TypedMass(_formulaBox.MonoMass ?? 0, MassType.Monoisotopic);
var averageMass = new TypedMass(_formulaBox.AverageMass ?? 0, MassType.Average);
if (monoMass < CustomMolecule.MIN_MASS || averageMass < CustomMolecule.MIN_MASS)
{
_formulaBox.ShowTextBoxErrorFormula(helper,
string.Format(
Resources
.EditCustomMoleculeDlg_OkDialog_Custom_molecules_must_have_a_mass_greater_than_or_equal_to__0__,
CustomMolecule.MIN_MASS));
return;
}
if (monoMass > CustomMolecule.MAX_MASS || averageMass > CustomMolecule.MAX_MASS)
{
_formulaBox.ShowTextBoxErrorFormula(helper,
string.Format(
Resources
.EditCustomMoleculeDlg_OkDialog_Custom_molecules_must_have_a_mass_less_than_or_equal_to__0__,
CustomMolecule.MAX_MASS));
return;
}
if ((_transitionSettings != null) &&
(!_transitionSettings.IsMeasurablePrecursor(
adduct.MzFromNeutralMass(monoMass, MassType.Monoisotopic)) ||
!_transitionSettings.IsMeasurablePrecursor(adduct.MzFromNeutralMass(averageMass, MassType.Average))))
{
_formulaBox.ShowTextBoxErrorFormula(helper,
Resources
.SkylineWindow_AddMolecule_The_precursor_m_z_for_this_molecule_is_out_of_range_for_your_instrument_settings_);
return;
}
if (_usageMode == UsageMode.precursor)
{
// Only the adduct should be changing
SetResult(_resultCustomMolecule, Adduct);
}
else if (!string.IsNullOrEmpty(_formulaBox.NeutralFormula))
{
try
{
var name = textName.Text;
if (string.IsNullOrEmpty(name))
{
name = _formulaBox.NeutralFormula; // Clip off any adduct description
}
SetResult(new CustomMolecule(_formulaBox.NeutralFormula, name), Adduct);
}
catch (InvalidDataException x)
{
_formulaBox.ShowTextBoxErrorFormula(helper, x.Message);
return;
}
}
else
{
SetResult(new CustomMolecule(monoMass, averageMass, textName.Text), Adduct);
}
// Did user change the list of heavy labels?
if (_driverLabelType != null)
{
PeptideModifications modifications = new PeptideModifications(
_peptideSettings.Modifications.StaticModifications,
_peptideSettings.Modifications.MaxVariableMods,
_peptideSettings.Modifications.MaxNeutralLosses,
_driverLabelType.GetHeavyModifications(), // This is the only thing the user may have altered
_peptideSettings.Modifications.InternalStandardTypes);
var settings = _peptideSettings.ChangeModifications(modifications);
// Only update if anything changed
if (!Equals(settings, _peptideSettings))
{
SrmSettings newSettings = _parent.DocumentUI.Settings.ChangePeptideSettings(settings);
if (!_parent.ChangeSettings(newSettings, true))
{
return;
}
_peptideSettings = newSettings.PeptideSettings;
}
}
// See if this combination of charge and label would conflict with any existing transition groups
if (_existingIds != null && _existingIds.Any(t =>
{
var transitionGroup = t as TransitionGroup;
return(transitionGroup != null && Equals(transitionGroup.LabelType, IsotopeLabelType) &&
Equals(transitionGroup.PrecursorAdduct.AsFormula(),
Adduct
.AsFormula()) && // Compare AsFormula so proteomic and non-proteomic protonation are seen as same thing
!ReferenceEquals(t, _initialId));
}))
{
helper.ShowTextBoxError(textName,
Resources
.EditCustomMoleculeDlg_OkDialog_A_precursor_with_that_adduct_and_label_type_already_exists_,
textName.Text);
return;
}
// See if this would conflict with any existing transitions
if (_existingIds != null && (_existingIds.Any(t =>
{
var transition = t as Transition;
return(transition != null && (Equals(transition.Adduct.AsFormula(), Adduct.AsFormula()) &&
Equals(transition.CustomIon, ResultCustomMolecule)) &&
!ReferenceEquals(t, _initialId));
})))
{
helper.ShowTextBoxError(textName,
Resources.EditCustomMoleculeDlg_OkDialog_A_similar_transition_already_exists_, textName.Text);
return;
}
DialogResult = DialogResult.OK;
}
public void OkDialog()
{
var helper = new MessageBoxHelper(this);
var charge = 0;
if (textCharge.Visible &&
!helper.ValidateSignedNumberTextBox(textCharge, _minCharge, _maxCharge, out charge))
{
return;
}
var adduct = Adduct.NonProteomicProtonatedFromCharge(charge);
if (RetentionTimeWindow.HasValue && !RetentionTime.HasValue)
{
helper.ShowTextBoxError(textRetentionTimeWindow,
Resources
.Peptide_ExplicitRetentionTimeWindow_Explicit_retention_time_window_requires_an_explicit_retention_time_value_);
return;
}
if (Adduct.IsEmpty || Adduct.AdductCharge != adduct.AdductCharge)
{
Adduct =
adduct; // Note: order matters here, this settor indirectly updates _formulaBox.MonoMass when formula is empty
}
if (string.IsNullOrEmpty(_formulaBox.NeutralFormula))
{
// Can the text fields be understood as mz?
if (!_formulaBox.ValidateAverageText(helper))
{
return;
}
if (!_formulaBox.ValidateMonoText(helper))
{
return;
}
}
var monoMass = new TypedMass(_formulaBox.MonoMass ?? 0, MassType.Monoisotopic);
var averageMass = new TypedMass(_formulaBox.AverageMass ?? 0, MassType.Average);
if (monoMass < CustomMolecule.MIN_MASS || averageMass < CustomMolecule.MIN_MASS)
{
_formulaBox.ShowTextBoxErrorFormula(helper,
string.Format(
Resources
.EditCustomMoleculeDlg_OkDialog_Custom_molecules_must_have_a_mass_greater_than_or_equal_to__0__,
CustomMolecule.MIN_MASS));
return;
}
if (monoMass > CustomMolecule.MAX_MASS || averageMass > CustomMolecule.MAX_MASS)
{
_formulaBox.ShowTextBoxErrorFormula(helper,
string.Format(
Resources
.EditCustomMoleculeDlg_OkDialog_Custom_molecules_must_have_a_mass_less_than_or_equal_to__0__,
CustomMolecule.MAX_MASS));
return;
}
if ((_transitionSettings != null) &&
(!_transitionSettings.IsMeasurablePrecursor(
adduct.MzFromNeutralMass(monoMass, MassType.Monoisotopic)) ||
!_transitionSettings.IsMeasurablePrecursor(adduct.MzFromNeutralMass(averageMass, MassType.Average))))
{
_formulaBox.ShowTextBoxErrorFormula(helper,
Resources
.SkylineWindow_AddMolecule_The_precursor_m_z_for_this_molecule_is_out_of_range_for_your_instrument_settings_);
return;
}
// Ion mobility value must have ion mobility units
if (textIonMobility.Visible && IonMobility.HasValue)
{
if (IonMobilityUnits == eIonMobilityUnits.none)
{
helper.ShowTextBoxError(textIonMobility, Resources.EditCustomMoleculeDlg_OkDialog_Please_specify_the_ion_mobility_units_);
comboBoxIonMobilityUnits.Focus();
return;
}
if (IonMobility.Value == 0 ||
(IonMobility.Value < 0 && !IonMobilityFilter.AcceptNegativeMobilityValues(IonMobilityUnits)))
{
helper.ShowTextBoxError(textIonMobility,
string.Format(Resources.SmallMoleculeTransitionListReader_ReadPrecursorOrProductColumns_Invalid_ion_mobility_value__0_, IonMobility));
textIonMobility.Focus();
return;
}
}
if (_usageMode == UsageMode.precursor)
{
// Only the adduct should be changing
SetResult(_resultCustomMolecule, Adduct);
}
else if (!string.IsNullOrEmpty(_formulaBox.NeutralFormula))
{
try
{
var name = textName.Text;
if (string.IsNullOrEmpty(name))
{
name = _formulaBox.NeutralFormula; // Clip off any adduct description
}
SetResult(new CustomMolecule(_formulaBox.NeutralFormula, name), Adduct);
}
catch (InvalidDataException x)
{
_formulaBox.ShowTextBoxErrorFormula(helper, x.Message);
return;
}
}
else
{
SetResult(new CustomMolecule(monoMass, averageMass, textName.Text), Adduct);
}
// Did user change the list of heavy labels?
if (_driverLabelType != null)
{
// This is the only thing the user may have altered
var newHeavyMods = _driverLabelType.GetHeavyModifications().ToArray();
if (!ArrayUtil.EqualsDeep(newHeavyMods, _peptideSettings.Modifications.HeavyModifications))
{
var labelTypes = _peptideSettings.Modifications.InternalStandardTypes.Where(t =>
newHeavyMods.Any(m => Equals(m.LabelType, t))).ToArray();
if (labelTypes.Length == 0)
{
labelTypes = new[] { newHeavyMods.First().LabelType }
}
;
PeptideModifications modifications = new PeptideModifications(
_peptideSettings.Modifications.StaticModifications,
_peptideSettings.Modifications.MaxVariableMods,
_peptideSettings.Modifications.MaxNeutralLosses,
newHeavyMods,
labelTypes);
var settings = _peptideSettings.ChangeModifications(modifications);
SrmSettings newSettings = _parent.DocumentUI.Settings.ChangePeptideSettings(settings);
if (!_parent.ChangeSettings(newSettings, true))
{
// Not expected, since we checked for a change before calling
// Otherwise, this is very confusing. The form just refuses to go away
// We would prefer to get an unhandled exception and fix this
Assume.Fail();
return;
}
_peptideSettings = newSettings.PeptideSettings;
}
}
// See if this combination of charge and label would conflict with any existing transition groups
if (_existingIds != null && _existingIds.Any(t =>
{
var transitionGroup = t as TransitionGroup;
return(transitionGroup != null && Equals(transitionGroup.LabelType, IsotopeLabelType) &&
Equals(transitionGroup.PrecursorAdduct.AsFormula(),
Adduct
.AsFormula()) && // Compare AsFormula so proteomic and non-proteomic protonation are seen as same thing
!ReferenceEquals(t, _initialId));
}))
{
helper.ShowTextBoxError(textName,
Resources
.EditCustomMoleculeDlg_OkDialog_A_precursor_with_that_adduct_and_label_type_already_exists_,
textName.Text);
return;
}
// See if this would conflict with any existing transitions
if (_existingIds != null && (_existingIds.Any(t =>
{
var transition = t as Transition;
return(transition != null && (Equals(transition.Adduct.AsFormula(), Adduct.AsFormula()) &&
Equals(transition.CustomIon, ResultCustomMolecule)) &&
!ReferenceEquals(t, _initialId));
})))
{
helper.ShowTextBoxError(textName,
Resources.EditCustomMoleculeDlg_OkDialog_A_similar_transition_already_exists_, textName.Text);
return;
}
DialogResult = DialogResult.OK;
}
