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IsoDec Deconvolution Algorithm #791
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Commits on Aug 2, 2024
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Commits on Aug 5, 2024
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jgpavek committed
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Merge branch 'JohnnyDeconv' of https://github.com/nbollis/mzLib into …
…JohnnyDeconv
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changed around assembly references and added IsoDec to Deconvolution …
…testing environment
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Commits on Aug 6, 2024
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Updated dll. Now just making monoisotopic errors but getting generall…
…y correct charge states
jgpavek committedAug 6, 2024 Configuration menu - View commit details
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Corrected some IsoDec issues. Not passing tests yet, but getting corr…
…ect charge at least.
jgpavek committedAug 6, 2024 Configuration menu - View commit details
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Commits on Oct 4, 2024
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IsoDec passes (updated) tests.
jgpavek committedOct 4, 2024 Configuration menu - View commit details
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Commits on Oct 11, 2024
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Refactor visibility and clean up deconvolution code
Changed `ClassicDeconvolutionAlgorithm`, `DeconvolutionAlgorithm`, and `ExampleNewDeconvolutionAlgorithmTemplate` classes and their members from `public` to `internal` to restrict visibility within the assembly. Added summary comment to `DeconvolutionAlgorithm` class. Refactored `Deconvoluter` class to remove unnecessary `using` directives and simplify the `Deconvolute` method by removing switch-case logic. Updated `IsotopicEnvelope` class by removing `MassIndex` and `StDev` properties, and modified constructor and `ScoreIsotopeEnvelope` method accordingly. Updated `MzSpectrum` class to use `StandardDeviation` extension method from `Easy.Common.Extensions`. Removed various unnecessary `using` directives from multiple files.
Nic Bollis committedOct 11, 2024 Configuration menu - View commit details
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- Added `InternalsVisibleTo` entries for "Development" and "Test" in `MassSpectrometry.csproj`. - Changed `MostAbundantObservedIsotopicMass` to `internal` in `IsotopicEnvelope.cs`. - Added a new constructor to `IsotopicEnvelope` with monoisotopic mass, intensity, and charge. - Added XML documentation and changed `GeneratePeak` to `protected virtual` in `MzSpectrum.cs`. - Removed unused `using` directives in `MzSpectrum.cs` and `NeutralMzSpectrum.cs`. - Modified `NeutralMzSpectrum` constructor to validate array lengths. - Added `Charges` property to `NeutralMzSpectrum` and initialized it in the constructor. - Overrode `GeneratePeak` in `NeutralMzSpectrum` to convert to a charged spectrum using `Charges`.
Nic Bollis committedOct 11, 2024 Configuration menu - View commit details
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Refactor Deconvoluter and rename NeutralMzSpectrum
Added necessary using directives in Deconvoluter.cs. Modified Deconvoluter class for short-circuit deconvolution. Removed redundant lines in Deconvoluter.cs. Renamed NeutralMzSpectrum to NeutralMassSpectrum. Updated constructor and references accordingly.
Nic Bollis committedOct 11, 2024 Configuration menu - View commit details
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Nic Bollis committed
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Commits on Oct 12, 2024
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Refactor Deconvoluter and add new tests
Refactored Deconvoluter.cs to use a foreach loop for yielding IsotopicEnvelopes. Reformatted multiple test methods in TestDeconvolution.cs for better readability. Added new test methods to validate Deconvolute with NeutralMassSpectrum, ensuring correct processing of spectra with various charge states and ranges.
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Make FirstX and LastX properties virtual; update tests
- Changed FirstX and LastX properties in MzSpectrum to virtual. - Included MzLibUtil namespace in NeutralMassSpectrum class. - Updated NeutralMassSpectrum constructor to set FirstX and LastX. - Overrode FirstX and LastX in NeutralMassSpectrum class. - Added test NeutralMassSpectrum_MzRange to validate m/z range.
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Commits on Oct 28, 2024
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IsoDecDeconvolutionParameters and Multiple Monoisos
jgpavek committedOct 28, 2024 Configuration menu - View commit details
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Refactor IsoDec classes and enhance parameters
Updated IsoDecAlgorithm to use generic DeconvolutionParameters. Enhanced IsoDecDeconvolutionParameters with new properties. Refactored constructor to use camelCase parameter names. Removed unused using directives from IsoDecAlgorithm.cs. Ensured correct casting in IsoDecAlgorithm. Renamed Css_Threshold to CssThreshold for consistency.
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Commits on Oct 29, 2024
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Commits on Oct 30, 2024
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Bug Fixes and parameter cleanup
jgpavek committedOct 30, 2024 Configuration menu - View commit details
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Commits on Oct 31, 2024
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Refactor IsoDec classes and update parameters
Updated the `MassSpectrometry` namespace in `IsoDecAlgorithm.cs` and `IsoDecDeconvolutionParameters.cs`. In `IsoDecAlgorithm.cs`, added a type check for `DeconvolutionParameters` and replaced redundant type casting with `deconParams`. In `IsoDecDeconvolutionParameters.cs`, removed unnecessary `using` directives, moved the class under the `MassSpectrometry` namespace, added user-accessible and hard-coded parameters with comments, updated the constructor to initialize new parameters, and removed the nested class declaration.
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Commits on Nov 2, 2024
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Commits on Nov 14, 2024
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Commits on Nov 15, 2024
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Refactor Deconvolute method and update variable handling
- Change `_phaseModelPath` to readonly static string to prevent modification after initial set. - Remove `process_spectrum` method declaration from the class. - Add `try-finally` block in `Deconvolute` to ensure `matchedPeaksPtr` memory is freed even if an exception occurs. - Move allocation of `matchedPeaksPtr` inside `try` block to allocate only if needed. - Invert check for `process_spectrum` result to return empty enumerable if result is <= 0. - Reformat loop processing matched peaks for better readability. - Ensure `Marshal.FreeHGlobal` is called in `finally` block to free `matchedPeaksPtr` if not zero.
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Commits on Nov 18, 2024
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Fixed memory allocation/deallocation issues
jgpavek committedNov 18, 2024 Configuration menu - View commit details
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Update namespaces, references, and version number
Removed unused using directives from IsoDecAlgorithm.cs and Deconvoluter.cs. Updated IsoSettings namespace in IsoDecAlgorithm.cs. Simplified NUnit assertions in TestDeconvolution.cs. Updated MassSpectrometry.csproj with HintPath and PackagePath for DLLs. Replaced phase_model.bin with isogenmass.dll. Incremented version number in mzLib.nuspec to 5.2.35. Added isogenmass.dll to mzLib.nuspec for net8.0 and net8.0-windows7.0 targets.
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