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feat(nmr): support 3D spectra in the workspace - #165

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nmrtist merged 1 commit into
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feature/nmr-3d-workspace
Nov 3, 2026
Merged

nmrtist merged 1 commit into
mainfrom
feature/nmr-3d-workspace

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@nmrtist nmrtist commented Nov 3, 2026

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Summary

Open dense 3D Bruker acquisitions in the normal workspace and browse signed contour planes with explicit acquisition axes and ppm coordinates.

  • Share plane navigation and cancellable phase processing across desktop, CLI and MCP; retain complex components and save acquisition snapshots, phase settings and view state in projects.
  • Keep edits scoped to the selected dataset, gate phase actions on valid drafts, and guard incompatible 2D analysis and numerical export paths.
  • Update to registry nmr 0.1.3 and calamine 0.38.0; add synthetic regression coverage and English/Chinese guides.

Validation

  • cargo pr-check — passed.
  • cargo dependency-check — passed with existing dependency warnings.
  • npm run build in docs/ — passed.
  • cargo build -p plotium — passed.
  • Imported 16 local Bruker acquisitions, browsed all 13 3D volumes in three orientations, and verified project roundtrips for three representative volumes.
  • Compared 36,864 signed values across 24 planes with an independent direct DFT reference; maximum normalized error was below 1.1e-12, and all strongest-bin positions and signs matched.
  • Regression tests cover cancellation, undo/redo, unrelated job isolation, phase-draft availability, and CLI/MCP invocation.

UI display logic

  • New or changed actions go through the command catalog (CommandId +
    describe) and are searchable in the command palette.
  • Hiding happens only at Ribbon-group level (dataset kind or width
    budget); transient states disable with a disabled_reason that says how
    to unblock.
  • No layout changes from background events; panels are never auto-closed.
  • New panels or empty regions show an empty state with a next step.
  • Docs updated in docs/ (English and zh-CN) for user-visible behavior.

Add dense 3D import, plane navigation and cancellable phase processing shared by the desktop, CLI and MCP. Preserve acquisition snapshots and view state in projects, isolate edits to their dataset, and cover the workflow with synthetic regressions and bilingual documentation.
@nmrtist
nmrtist merged commit 538a607 into main Nov 3, 2026
29 of 33 checks passed
@nmrtist
nmrtist deleted the feature/nmr-3d-workspace branch November 3, 2026 16:35
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