public AlignmentSettingsViewModel(MultiAlignAnalysis analysis,
FeatureLoader featureCache,
IAlignmentWindowFactory alignmentWindowFactory = null,
IProgress<int> progressReporter = null)
{
this.analysis = analysis;
this.featureCache = featureCache;
this.alignmentWindowFactory = alignmentWindowFactory ?? new AlignmentViewFactory();
this.progress = progressReporter ?? new Progress<int>();
this.aligner = new LCMSFeatureAligner();
this.builder = new AlgorithmBuilder();
this.CalibrationOptions = new ObservableCollection<AlignmentType>(Enum.GetValues(typeof(AlignmentType)).Cast<AlignmentType>());
this.AlignmentAlgorithms = new ObservableCollection<FeatureAlignmentType>(
Enum.GetValues(typeof(FeatureAlignmentType)).Cast<FeatureAlignmentType>());
this.selectedDatasets = new ReadOnlyCollection<DatasetInformationViewModel>(new List<DatasetInformationViewModel>());
this.alignmentInformation = new List<classAlignmentData>();
this.MessengerInstance.Register<PropertyChangedMessage<IReadOnlyCollection<DatasetInformationViewModel>>>(this, sds =>
{
this.selectedDatasets = sds.NewValue;
ThreadSafeDispatcher.Invoke(() => this.AlignToBaselineCommand.RaiseCanExecuteChanged());
ThreadSafeDispatcher.Invoke(() => this.DisplayAlignmentCommand.RaiseCanExecuteChanged());
});
this.AlignToBaselineCommand = new RelayCommand(this.AsyncAlignToBaseline, () => this.SelectedBaseline != null &&
this.selectedDatasets != null &&
this.selectedDatasets.Count > 0 &&
this.selectedDatasets.Any(file => !file.DoingWork));
this.DisplayAlignmentCommand = new RelayCommand(this.DisplayAlignment, () => this.selectedDatasets.Any(file => file.IsAligned));
}
public FeatureFindingSettingsViewModel(
MultiAlignAnalysis analysis,
FeatureLoader featureCache,
IFeatureWindowFactory msFeatureWindowFactory = null,
IProgress<int> progressReporter = null)
{
this.analysis = analysis;
this.featureCache = featureCache;
this.msFeatureWindowFactory = msFeatureWindowFactory ?? new MSFeatureViewFactory();
this.progress = progressReporter ?? new Progress<int>();
this.selectedDatasets = new ReadOnlyCollection<DatasetInformationViewModel>(new List<DatasetInformationViewModel>());
this.msFeatureWindowFactory = new MSFeatureViewFactory();
this.MessengerInstance.Register<PropertyChangedMessage<IReadOnlyCollection<DatasetInformationViewModel>>>(this, sds =>
{
this.selectedDatasets = sds.NewValue;
this.FindMSFeaturesCommand.RaiseCanExecuteChanged();
this.PlotMSFeaturesCommand.RaiseCanExecuteChanged();
});
this.FindMSFeaturesCommand = new RelayCommand(
async () => await this.LoadMSFeaturesAsync(),
() => this.selectedDatasets != null &&
this.selectedDatasets.Count > 0 &&
this.selectedDatasets.Any(file => !file.DoingWork));
this.PlotMSFeaturesCommand = new RelayCommand(
async () => await this.PlotMSFeatures(),
() => this.selectedDatasets.Any(file => file.FeaturesFound));
}
public void CreateFeatureDatabase(string directoryPath, string databasePath)
{
var directory = GetPath(directoryPath);
databasePath = GetPath(databasePath);
// Loads the supported MultiAlign types
var supportedTypes = DatasetInformation.SupportedFileTypes;
var extensions = new List<string>();
supportedTypes.ForEach(x => extensions.Add("*" + x.Extension));
// Find our datasets
var inputFiles = DatasetSearcher.FindDatasets(directory,
extensions,
SearchOption.TopDirectoryOnly);
var datasets = DatasetInformation.ConvertInputFilesIntoDatasets(inputFiles);
// Options setup
var instrumentOptions = InstrumentPresetFactory.Create(InstrumentPresets.LtqOrbitrap);
var featureTolerances = new FeatureTolerances
{
Mass = instrumentOptions.Mass + 6,
Net = instrumentOptions.NetTolerance,
DriftTime = instrumentOptions.DriftTimeTolerance
};
var featureFindingOptions = new LcmsFeatureFindingOptions(featureTolerances)
{
MaximumNetRange = .002,
MaximumScanRange = 50
};
var lcmsFilters = new LcmsFeatureFilteringOptions
{
FeatureLengthRange = new FilterRange(50, 300)
};
var msFilterOptions = new MsFeatureFilteringOptions
{
MinimumIntensity = 5000,
ChargeRange = new FilterRange(1, 6),
ShouldUseChargeFilter = true,
ShouldUseDeisotopingFilter = true,
ShouldUseIntensityFilter = true
};
var spectralOptions = new SpectralOptions
{
ComparerType = SpectralComparison.CosineDotProduct,
Fdr = .01,
IdScore = 1e-09,
MzBinSize = .5,
MzTolerance = .5,
NetTolerance = .1,
RequiredPeakCount = 32,
SimilarityCutoff = .75,
TopIonPercent = .8
};
var finder = FeatureFinderFactory.CreateFeatureFinder(FeatureFinderType.TreeBased);
NHibernateUtil.CreateDatabase(databasePath);
// Synchronization and IO for serializing all data to the database.
var providers = DataAccessFactory.CreateDataAccessProviders(databasePath, true);
var cache = new FeatureLoader
{
Providers = providers
};
var datasetId = 0;
foreach(var dataset in datasets)
{
dataset.DatasetId = datasetId++;
var features = FindFeatures(dataset,
featureFindingOptions,
msFilterOptions,
lcmsFilters,
spectralOptions,
finder);
cache.CacheFeatures(features);
}
providers.DatasetCache.AddAll(datasets);
}
/// <summary>
/// Initializes a new instance of the <see cref="MainViewModel"/> class.
/// </summary>
public MainViewModel()
{
m_config = new AnalysisConfig();
Analysis = new MultiAlignAnalysis();
m_config.AnalysisName = "Analysis.db3";
m_config.Analysis = Analysis;
this.WindowTitle = "MultiAlign Rogue";
DataSelectionViewModel = new AnalysisDatasetSelectionViewModel(Analysis);
SelectFilesCommand = new RelayCommand(SelectFiles, () => !string.IsNullOrWhiteSpace(this.ProjectPath));
SelectDirectoryCommand = new RelayCommand(SelectDirectory, () => !string.IsNullOrWhiteSpace(this.ProjectPath));
AddFolderCommand = new RelayCommand(AddFolderDelegate, () => !string.IsNullOrWhiteSpace(this.InputFilePath) && Directory.Exists(this.InputFilePath) && !string.IsNullOrWhiteSpace(this.ProjectPath));
SearchDmsCommand = new RelayCommand(SearchDms, () => this.ShowOpenFromDms && !string.IsNullOrWhiteSpace(this.ProjectPath));
CreateNewProjectCommand = new RelayCommand(this.CreateNewProject);
SaveProjectCommand = new RelayCommand(SaveProject, () => !string.IsNullOrWhiteSpace(this.ProjectPath));
LoadProjectCommand = new RelayCommand(LoadProject);
SaveAsProjectCommand = new RelayCommand(this.SaveProjectAs, () => !string.IsNullOrWhiteSpace(this.ProjectPath));
featureCache = new FeatureLoader { Providers = Analysis.DataProviders };
this.SelectedDatasets = new List<DatasetInformationViewModel>();
Datasets = new ObservableCollection<DatasetInformationViewModel>();
featureCache.Providers = Analysis.DataProviders;
this.FeatureFindingSettingsViewModel = new FeatureFindingSettingsViewModel(Analysis, featureCache);
this.AlignmentSettingsViewModel = new AlignmentSettingsViewModel(Analysis, featureCache);
this.ClusterSettingsViewModel = new ClusterSettingsViewModel(Analysis);
}
/// <summary>
/// Load the data from the dataset information objects to the cache at the analysis Path
/// </summary>
private void PerformDataLoadAndAlignment(AnalysisConfig config)
{
UmcLoaderFactory.Status += UMCLoaderFactory_Status;
UpdateStatus("Loading data.");
var analysisOptions = config.Analysis.Options;
var datasets = config.Analysis.MetaData.Datasets.ToList();
var lcmsFilterOptions = analysisOptions.LcmsFilteringOptions;
var msFilterOptions = analysisOptions.MsFilteringOptions;
var baselineDataset = config.Analysis.MetaData.BaselineDataset;
var baselineFeatures = LoadBaselineData(baselineDataset,
msFilterOptions,
analysisOptions.LcmsFindingOptions,
lcmsFilterOptions,
config.Analysis.DataProviders,
config.Analysis.MassTagDatabase,
config.Analysis.Options.AlignmentOptions.IsAlignmentBaselineAMasstagDB);
var alignmentData = new AlignmentDAOHibernate();
alignmentData.ClearAll();
var providers = config.Analysis.DataProviders;
var featureCache = new FeatureLoader
{
Providers = providers
};
RegisterProgressNotifier(featureCache);
MassTagDatabase database = null;
if (config.Analysis.MassTagDatabase != null)
database = new MassTagDatabase(config.Analysis.MassTagDatabase,
config.Analysis.Options.AlignmentOptions.MassTagObservationCount);
SingletonDataProviders.Providers = config.Analysis.DataProviders;
foreach (var dataset in datasets)
{
if (dataset.IsBaseline)
continue;
var features = featureCache.LoadDataset(dataset,
analysisOptions.MsFilteringOptions,
analysisOptions.LcmsFindingOptions,
analysisOptions.LcmsFilteringOptions);
features = AlignDataset(features,
baselineFeatures,
database,
dataset,
baselineDataset);
featureCache.CacheFeatures(features);
}
UmcLoaderFactory.Status -= UMCLoaderFactory_Status;
}
/// <summary>
/// Loads baseline data for alignment.
/// </summary>
private IList<UMCLight> LoadBaselineData(DatasetInformation baselineInfo,
MsFeatureFilteringOptions msFilterOptions,
LcmsFeatureFindingOptions lcmsFindingOptions,
LcmsFeatureFilteringOptions lcmsFilterOptions,
FeatureDataAccessProviders dataProviders,
MassTagDatabase database,
bool shouldUseMassTagDbAsBaseline)
{
IList<UMCLight> baselineFeatures = null;
UpdateStatus("Loading baseline features.");
if (!shouldUseMassTagDbAsBaseline)
{
if (baselineInfo == null)
{
throw new Exception("The baseline dataset was never set.");
}
var cache = new FeatureLoader
{
Providers = dataProviders
};
RegisterProgressNotifier(cache);
UpdateStatus("Loading baseline features from " + baselineInfo.DatasetName + " for alignment.");
baselineFeatures = cache.LoadDataset(baselineInfo,
msFilterOptions,
lcmsFindingOptions,
lcmsFilterOptions);
cache.CacheFeatures(baselineFeatures);
if (BaselineFeaturesLoaded != null)
{
BaselineFeaturesLoaded(this,
new BaselineFeaturesLoadedEventArgs(baselineInfo, baselineFeatures.ToList()));
}
DeRegisterProgressNotifier(cache);
}
else
{
if (database == null)
throw new NullReferenceException(
"The mass tag database has to have data in it if it's being used for drift time alignment.");
UpdateStatus("Setting baseline features for post drift time alignment from mass tag database.");
var tags = FeatureDataConverters.ConvertToUMC(database.MassTags);
if (BaselineFeaturesLoaded == null)
return tags;
if (tags != null)
BaselineFeaturesLoaded(this, new BaselineFeaturesLoadedEventArgs(null, tags.ToList(), database));
}
return baselineFeatures;
}