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feat: convert spectrum representation to SoA - #225

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lazear merged 1 commit into
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May 4, 2026
Merged

feat: convert spectrum representation to SoA#225
lazear merged 1 commit into
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soa

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@lazear lazear commented May 4, 2026

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Rebase #178 and complete implementation

@lazear
lazear merged commit 7ad482b into master May 4, 2026
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theGreatHerrLebert added a commit to theGreatHerrLebert/sage that referenced this pull request Jun 24, 2026
Synced 4 upstream commits (lazear#220 deisotope charges, lazear#228 Bruker file://,
LDA/LR streaming perf, lazear#225 SoA representation).

Conflict resolution: the fork's AoS ProcessedSpectrum<Peak> + peak_charges
deliberately diverges from upstream lazear#225's SoA (masses/intensities/charges
parallel arrays). Kept the fork's version verbatim for representation-coupled
files (rejecting lazear#225 there); the fork already provides lazear#220's charge-tracking
and lazear#228's file:// handling. All other upstream improvements (ml LDA/LR
streaming perf, database/ion_series/peptide/fdr/enzyme) taken via clean merge.

Files kept at fork version: sage/src/{spectrum,scoring,tmt,lfq}.rs,
sage-cli/src/{runner,output}.rs, sage-cli/tests/integration.rs,
sage-cloudpath/src/util.rs.

Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
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