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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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  2. IsoDec incorporated!

    jgpavek committed Aug 5, 2024
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  3. Merge branch 'JohnnyDeconv' of https://github.com/nbollis/mzLib into …

    …JohnnyDeconv
    jgpavek committed Aug 5, 2024
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  7. added test for negative mode

    nbollis committed Aug 5, 2024
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Commits on Aug 6, 2024

  1. Updated dll. Now just making monoisotopic errors but getting generall…

    …y correct charge states
    jgpavek committed Aug 6, 2024
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  2. Corrected some IsoDec issues. Not passing tests yet, but getting corr…

    …ect charge at least.
    jgpavek committed Aug 6, 2024
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Commits on Oct 4, 2024

  1. IsoDec passes (updated) tests.

    jgpavek committed Oct 4, 2024
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Commits on Oct 11, 2024

  1. began neutral mz spectrum

    nbollis authored and Nic Bollis committed Oct 11, 2024
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  2. 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 committed Oct 11, 2024
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  3. Finish NeutralMassSpectrum

    - 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 committed Oct 11, 2024
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  4. 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 committed Oct 11, 2024
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  5. added neutral mass file bool

    Nic Bollis committed Oct 11, 2024
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Commits on Oct 12, 2024

  1. 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.
    nbollis committed Oct 12, 2024
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  2. 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.
    nbollis committed Oct 12, 2024
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  3. fixed nuspec

    nbollis committed Oct 12, 2024
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Commits on Oct 28, 2024

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  2. 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.
    nbollis committed Oct 28, 2024
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Commits on Oct 29, 2024

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Commits on Oct 30, 2024

  1. Bug Fixes and parameter cleanup

    jgpavek committed Oct 30, 2024
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Commits on Oct 31, 2024

  1. Cleaned up isotopic Envelope

    nbollis committed Oct 31, 2024
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  2. 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.
    nbollis committed Oct 31, 2024
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  3. help me

    nbollis committed Oct 31, 2024
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Commits on Nov 2, 2024

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Commits on Nov 14, 2024

  1. nuspec edit

    nbollis committed Nov 14, 2024
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Commits on Nov 15, 2024

  1. 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.
    nbollis committed Nov 15, 2024
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Commits on Nov 18, 2024

  1. Fixed memory allocation/deallocation issues

    jgpavek committed Nov 18, 2024
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  3. merged John and Nic Changes

    nbollis committed Nov 18, 2024
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  4. 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.
    nbollis committed Nov 18, 2024
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