Add DIMS imaging support and improve imaging workflow

.github/workflows/dotnet_test.yml

@@ -123,7 +123,7 @@ jobs:
       - name: Restore packages
         run: dotnet restore /property:Configuration="Debug vendor unsupported"
       - name: Publish
-        run: dotnet publish src/MSDIAL4/MsDial/MSDIAL.csproj -o artifact --configuration "Release vendor unsupported" --framework net48 -p:SkipLibraryDownload=true 
+        run: dotnet publish src/MSDIAL4/MsDial/MSDIAL.csproj -o artifact --configuration "Release vendor unsupported" --framework net48 -p:SkipLibraryDownload=true -p:ErrorOnDuplicatePublishOutputFiles=false
       - name: Copy licenses
         run: Copy-Item -Path LGPL.txt,THIRD-PARTY-LICENSE-README.md,README.md -Destination artifact
       - name: Upload

src/Common/CommonStandard/DataStructure/ConcurrentLruCache.cs

@@ -0,0 +1,65 @@
+using System.Collections.Generic;
+using System.Threading;
+
+namespace CompMs.Common.DataStructure;
+
+public sealed class ConcurrentLruCache<TKey, TValue>
+{
+    private readonly LruCache<TKey, TValue> _cache;
+    private readonly ReaderWriterLockSlim _locker;
+
+    public ConcurrentLruCache(int capacity, IEqualityComparer<TKey> comparer) {
+        _cache = new LruCache<TKey, TValue>(capacity, comparer);
+        _locker = new();
+    }
+
+    public ConcurrentLruCache(int capacity) {
+        _cache = new LruCache<TKey, TValue>(capacity);
+        _locker = new();
+    }
+
+    public TValue Get(TKey key) {
+        _locker.EnterWriteLock();
+        try {
+            return _cache.Get(key);
+        }
+        finally {
+            _locker.ExitWriteLock();
+        }
+    }
+
+    public void Put(TKey key, TValue value) {
+        _locker.EnterWriteLock();
+        try {
+            _cache.Put(key, value);
+        }
+        finally {
+            _locker.ExitWriteLock();
+        }
+    }
+
+    public bool ContainsKey(TKey key) {
+        _locker.EnterReadLock();
+        try {
+            return _cache.ContainsKey(key);
+        }
+        finally {
+            _locker.ExitReadLock();
+        }
+    }
+
+    public bool TryGet(TKey key, out TValue value) {
+        _locker.EnterWriteLock();
+        try {
+            if (_cache.ContainsKey(key)) {
+                value = _cache.Get(key);
+                return true;
+            }
+            value = default!;
+            return false;
+        }
+        finally {
+            _locker.ExitWriteLock();
+        }
+    }
+}

src/MSDIAL4/MsdialGcmsProcessStandard/MsdialGcmsProcessStandard.csproj

@@ -1,7 +1,7 @@
 <Project Sdk="Microsoft.NET.Sdk">
 
   <PropertyGroup>
-    <TargetFramework>netstandard2.0</TargetFramework>
+    <TargetFrameworks>netstandard2.0;net48</TargetFrameworks>
     <AssemblyName>MsdialGcmsProcess</AssemblyName>
     <Configurations>Debug;Release;Debug vendor unsupported;Release vendor unsupported</Configurations>
   </PropertyGroup>

src/MSDIAL4/MsdialLcmsProcessStandard/MsdialLcmsProcessStandard.csproj

@@ -1,7 +1,7 @@
 <Project Sdk="Microsoft.NET.Sdk">
 
   <PropertyGroup>
-    <TargetFramework>netstandard2.0</TargetFramework>
+    <TargetFrameworks>netstandard2.0;net48</TargetFrameworks>
     <AssemblyName>MsdialLcmsProcess</AssemblyName>
     <Configurations>Debug;Release;Debug vendor unsupported;Release vendor unsupported</Configurations>
   </PropertyGroup>

src/MSDIAL5/MsdialCore/Enum/SupportFormat.cs

@@ -3,6 +3,6 @@
 using System.Text;
 
 namespace CompMs.MsdialCore.Enum {
-    public enum SupportMsRawDataExtension { abf, ibf, cdf, mzml, wiff, raw, d, wiff2, qgd, lcd, lrp }
+    public enum SupportMsRawDataExtension { abf, ibf, cdf, mzml, wiff, raw, d, wiff2, qgd, lcd, lrp, imzml }
     public enum MsdialDataStorageFormat { dcl, pai, arf, aef, msf, bfasta, bpep, spep, prf, rtc }
 }

src/MSDIAL5/MsdialCore/MsdialCore.csproj

@@ -12,10 +12,10 @@
     <PackageReference Include="Accord" Version="3.8.0" />
     <PackageReference Include="Accord.Math" Version="3.8.0" />
     <PackageReference Include="Accord.Statistics" Version="3.8.0" />
-	  <PackageReference Include="RawDataHandler" Version="1.2.9225.202" Condition="'$(Configuration)'=='Release'" />
-	  <PackageReference Include="RawDataHandler" Version="1.2.*-*" Condition="'$(Configuration)'=='Debug'" />
-	  <PackageReference Include="RawDataHandler-Vendor-UnSupported" Version="1.2.*-*" Condition="'$(Configuration)'=='Debug vendor unsupported'" />
-	  <PackageReference Include="RawDataHandler-Vendor-UnSupported" Version="1.2.*" Condition="'$(Configuration)'=='Release vendor unsupported'" />
+	  <PackageReference Include="RawDataHandler" Version="1.3.9699.469" Condition="'$(Configuration)'=='Release'" />
+	  <PackageReference Include="RawDataHandler" Version="1.3.*-*" Condition="'$(Configuration)'=='Debug'" />
+	  <PackageReference Include="RawDataHandler-Vendor-UnSupported" Version="1.3.*-*" Condition="'$(Configuration)'=='Debug vendor unsupported'" />
+	  <PackageReference Include="RawDataHandler-Vendor-UnSupported" Version="1.3.*" Condition="'$(Configuration)'=='Release vendor unsupported'" />
 	  <PackageReference Include="System.Data.SQLite.Core" Version="1.0.112.2" />
     <PackageReference Include="System.IO.Compression" Version="4.3.0" />
     <PackageReference Include="System.Net.Http" Version="4.3.4" />

src/MSDIAL5/MsdialDimsCore/Algorithm/DimsDataProvider.cs

@@ -152,6 +152,82 @@ public int BinningMz(double mz) {
         }
     }
 
+    public class DimsAccumulateDataProvider : BaseDataProvider
+    {
+        public DimsAccumulateDataProvider(IEnumerable<RawSpectrum> spectrums, double massTolerance, double timeBegin, double timeEnd)
+            : base(AccumulateRawSpectrums(
+                spectrums
+                    .Where(spec => timeBegin <= spec.ScanStartTime && spec.ScanStartTime <= timeEnd)
+                    .Select(spec => spec.ShallowCopy())
+                    .ToArray(),
+                massTolerance)) {
+
+        }
+
+        public DimsAccumulateDataProvider(RawMeasurement rawObj, double massTolerance, double timeBegin, double timeEnd)
+            : this(rawObj.SpectrumList, massTolerance, timeBegin, timeEnd) {
+
+        }
+
+        public DimsAccumulateDataProvider(AnalysisFileBean file, double massTolerance, double timeBegin, double timeEnd, bool isGuiProcess = false, int retry = 5)
+            : this(LoadMeasurement(file, true, false, isGuiProcess, retry).SpectrumList, massTolerance, timeBegin, timeEnd) {
+
+        }
+
+
+        private static List<RawSpectrum> AccumulateRawSpectrums(RawSpectrum[] spectrums, double massTolerance) {
+            var targetmz4ppmcalc = 500.0;
+            var binning = new Binning(targetmz4ppmcalc, massTolerance);
+            var ms1Spectrums = spectrums.Where(spectrum => spectrum.MsLevel == 1).ToList();
+            var groups = ms1Spectrums.SelectMany(spectrum => spectrum.Spectrum)
+                .GroupBy(peak => binning.BinningMz(peak.Mz));
+            var massBins = new Dictionary<int, double[]>();
+            foreach (var group in groups) {
+                var peaks = group.ToList();
+                var accIntensity = peaks.Sum(peak => peak.Intensity);
+                var basepeak = peaks.Argmax(peak => peak.Intensity);
+                massBins[group.Key] = new double[] { basepeak.Mz, accIntensity, basepeak.Intensity };
+            }
+            var result = ms1Spectrums.First().ShallowCopy();
+            SpectrumParser.setSpectrumProperties(result, massBins, isSortMz: true);
+            var results = new[] { result }.Concat(spectrums.Where(spectrum => spectrum.MsLevel != 1)).ToList();
+            for (int i = 0; i < results.Count; i++) {
+                results[i].Index = i;
+            }
+            return results;
+        }
+
+        class Binning
+        {
+            public double Pivot { get; }
+            public double Tolerance { get; }
+            public double Ppm { get; }
+            public double LogTolerance { get; }
+
+            public Binning(double pivot, double tolerance) {
+                Pivot = pivot;
+                Tolerance = tolerance;
+                Ppm = tolerance / Pivot * 1_000_000d;
+                LogTolerance = Math.Log(1 + Ppm / 1_000_000d);
+            }
+
+            /// <summary>
+            /// Calculates the bin index for a given m/z value.
+            /// </summary>
+            /// <param name="mz">The mass-to-charge (m/z) value.</param>
+            /// <returns>The bin index as an integer.</returns>
+            public int BinningMz(double mz) {
+                if (mz <= Pivot) {
+                    return (int)(mz / Tolerance);
+                }
+                else {
+                    int pivotbin = (int)(Pivot / Tolerance) + 1;
+                    return pivotbin + (int)(Math.Log(mz / Pivot) / LogTolerance);
+                }
+            }
+        }
+    }
+
     public class DimsBpiDataProviderFactory
         : IDataProviderFactory<AnalysisFileBean>, IDataProviderFactory<RawMeasurement>
     {
@@ -238,4 +314,35 @@ public IDataProvider Create(RawMeasurement source) {
             return new DimsAverageDataProvider(source, massTolerance, timeBegin, timeEnd);
         }
     }
+
+    public class DimsAccumulateDataProviderFactory
+        : IDataProviderFactory<AnalysisFileBean>, IDataProviderFactory<RawMeasurement>
+    {
+        private readonly double massTolerance;
+        private readonly double timeBegin;
+        private readonly double timeEnd;
+        private readonly int retry;
+        private readonly bool isGuiProcess;
+
+        public DimsAccumulateDataProviderFactory(
+            double massTolerance,
+            double timeBegin = double.MinValue,
+            double timeEnd = double.MaxValue,
+            int retry = 5,
+            bool isGuiProcess = false) {
+            this.massTolerance = massTolerance;
+            this.timeBegin = timeBegin;
+            this.timeEnd = timeEnd;
+            this.retry = retry;
+            this.isGuiProcess = isGuiProcess;
+        }
+
+        public IDataProvider Create(AnalysisFileBean source) {
+            return new DimsAccumulateDataProvider(source, massTolerance, timeBegin, timeEnd, isGuiProcess, retry);
+        }
+
+        public IDataProvider Create(RawMeasurement source) {
+            return new DimsAccumulateDataProvider(source, massTolerance, timeBegin, timeEnd);
+        }
+    }
 }

src/MSDIAL5/MsdialDimsCore/Parameter/DimsProviderFactoryParameter.cs

@@ -10,6 +10,7 @@ namespace CompMs.MsdialDimsCore.Parameter
     [Union(0, typeof(DimsBpiDataProviderFactoryParameter))]
     [Union(1, typeof(DimsTicDataProviderFactoryParameter))]
     [Union(2, typeof(DimsAverageDataProviderFactoryParameter))]
+    [Union(3, typeof(DimsAccumulateDataProviderFactoryParameter))]
     public interface IDimsDataProviderFactoryParameter
     {
         IDataProviderFactory<AnalysisFileBean> Create(int retry, bool isGuiProcess);
@@ -84,4 +85,29 @@ public IDataProviderFactory<RawMeasurement> Create() {
             return new DimsAverageDataProviderFactory(MassTolerance, TimeBegin, TimeEnd);
         }
     }
+
+    [MessagePackObject]
+    public class DimsAccumulateDataProviderFactoryParameter: IDimsDataProviderFactoryParameter
+    {
+        public DimsAccumulateDataProviderFactoryParameter(double timeBegin, double timeEnd, double massTolerance) {
+            TimeBegin = timeBegin;
+            TimeEnd = timeEnd;
+            MassTolerance = massTolerance;
+        }
+
+        [Key(nameof(TimeBegin))]
+        public double TimeBegin { get; }
+        [Key(nameof(TimeEnd))]
+        public double TimeEnd { get; }
+        [Key(nameof(MassTolerance))]
+        public double MassTolerance { get; }
+
+        public IDataProviderFactory<AnalysisFileBean> Create(int retry, bool isGuiProcess) {
+            return new DimsAccumulateDataProviderFactory(MassTolerance, TimeBegin, TimeEnd, retry, isGuiProcess);
+        }
+
+        public IDataProviderFactory<RawMeasurement> Create() {
+            return new DimsAccumulateDataProviderFactory(MassTolerance, TimeBegin, TimeEnd);
+        }
+    }
 }

src/MSDIAL5/MsdialDimsCore/ProcessFile.cs

@@ -79,7 +79,7 @@ public async Task RunAsync(AnalysisFileBean file, ProcessOption option, IProgres
         // faeture detections
         Console.WriteLine("Peak picking started");
         var ms1Spectrum = provider.LoadMs1Spectrums().Argmax(spec => spec.Spectrum.Length);
-        var chromPeaks = DataAccess.ConvertRawPeakElementToChromatogramPeakList(ms1Spectrum.Spectrum);
+        var chromPeaks = DataAccess.ConvertRawPeakElementToChromatogramPeakList(ms1Spectrum.Spectrum, param.MassRangeBegin, param.MassRangeEnd);
         var sChromPeaks = new Chromatogram(chromPeaks, ChromXType.Mz, ChromXUnit.Mz).ChromatogramSmoothing(param.SmoothingMethod, param.SmoothingLevel).AsPeakArray();
 
         var peakPickResults = PeakDetection.PeakDetectionVS1(sChromPeaks, param.MinimumDatapoints, param.MinimumAmplitude);

src/MSDIAL5/MsdialGuiApp/Model/Chart/BitmapImageModel.cs

@@ -1,5 +1,7 @@
 using CompMs.CommonMVVM;
 using System;
+using System.Threading;
+using System.Threading.Tasks;
 using System.Windows.Media;
 using System.Windows.Media.Imaging;
 
@@ -9,8 +11,9 @@ internal sealed class BitmapImageModel : BindableBase
     {
         public static readonly int ImageMargin = 1;
 
+        private readonly SemaphoreSlim _semaphoreSlim = new(1, 1);
+
         private Func<BitmapSource>? _bitmapSourceFactory;
-        private BitmapSource? _bitmapSource;
 
         public BitmapImageModel(BitmapSource bitmapSource, string title) {
             _bitmapSource = bitmapSource;
@@ -22,8 +25,39 @@ public BitmapImageModel(Func<BitmapSource> bitmapSourceFactory, string title) {
             Title = title;
         }
 
-        public string Title { get; }
-        public BitmapSource BitmapSource => _bitmapSource ?? _bitmapSourceFactory!.Invoke();
+        public string Title { get; internal set; }
+
+        public BitmapSource? BitmapSource {
+            get => _bitmapSource;
+            private set => SetProperty(ref _bitmapSource, value);
+        }
+        private BitmapSource? _bitmapSource;
+
+        public bool LoadingBitmap {
+            get => _loadingBitmap;
+            private set => SetProperty(ref _loadingBitmap, value);
+        }
+        private bool _loadingBitmap = false;
+
+        public async Task EnsureBitmapSourceAsync() {
+            if (_bitmapSource is not null || LoadingBitmap) {
+                return;
+            }
+
+            await _semaphoreSlim.WaitAsync().ConfigureAwait(false);
+
+            try {
+                if (_bitmapSource is not null || LoadingBitmap) {
+                    return;
+                }
+                LoadingBitmap = true;
+                BitmapSource = await Task.Run(() => _bitmapSourceFactory!.Invoke()).ConfigureAwait(false);
+            }
+            finally {
+                LoadingBitmap = false;
+                _semaphoreSlim.Release();
+            }
+        }
 
         public BitmapImageModel WithPalette(BitmapPalette palette) {
             if (_bitmapSource is null) {

src/MSDIAL5/MsdialGuiApp/Model/Dims/DimsDataCollectionSettingModel.cs

@@ -33,6 +33,12 @@ public bool UseAverageMs1 {
         }
         private bool useAverageMs1 = false;
 
+        public bool UseAccumulateMs1 {
+            get => useAccumulateMs1;
+            set => SetProperty(ref useAccumulateMs1, value);
+        }
+        private bool useAccumulateMs1 = false;
+
         public double TimeBegin {
             get => timeBegin;
             set => SetProperty(ref timeBegin, value);
@@ -65,6 +71,9 @@ public IDimsDataProviderFactoryParameter CreateDataProviderFactoryParameter() {
             else if (UseAverageMs1) {
                 return new DimsAverageDataProviderFactoryParameter(TimeBegin, TimeEnd, MassTolerance);
             }
+            else if (UseAccumulateMs1) {
+                return new DimsAccumulateDataProviderFactoryParameter(TimeBegin, TimeEnd, MassTolerance);
+            }
             throw new NotSupportedException();
         }
 
@@ -92,6 +101,13 @@ private void PrepareProviderFactoryParameter(IDimsDataProviderFactoryParameter f
                     TimeEnd = averageParameter.TimeEnd;
                     MassTolerance = averageParameter.MassTolerance;
                     break;
+                case DimsAccumulateDataProviderFactoryParameter accumulateParameter:
+                    UseMs1WithHighestTic = false;
+                    UseAccumulateMs1 = true;
+                    TimeBegin = accumulateParameter.TimeBegin;
+                    TimeEnd = accumulateParameter.TimeEnd;
+                    MassTolerance = accumulateParameter.MassTolerance;
+                    break;
             }
         }
     }

src/MSDIAL5/MsdialGuiApp/Model/Imaging/IWholeImageResultModel.cs

@@ -2,5 +2,5 @@
 
 internal interface IWholeImageResultModel
 {
-    public IntensityImageModel? SelectedPeakIntensities { get; }
+    public IntensityImagePlaceholderModel IntensityImagePlaceholder { get; }
 }