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Preserve fixedCoords through layout cleanup passes - #5

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chemplexity merged 2 commits into
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copilot/fix-failing-github-actions-job
Oct 21, 2026
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chemplexity merged 2 commits into
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copilot/fix-failing-github-actions-job

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Copilot AI commented Oct 21, 2026 •

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The "Lint, Unit Test, And Build" job failed in peptide-paired-routing.test.js (bond length 0.75 and 3). With fixedCoords supplied, generateCoords returned different coordinates for the fixed atoms. The tests expect them back unchanged.

Three cleanup paths ignored fixed atoms.

  • Symmetry tidy (cleanup/symmetry-tidy.js)
    • The fused-junction snap rotated an entire component, and the axis snap moved single atoms.
    • Fixed atoms are now skipped.
    • Components containing a fixed atom are excluded from junction rotation.
  • Stage runner (cleanup/stage-runner.js)
    • A stage result that moves any atom in layoutGraph.fixedCoords is no longer accepted as the best stage. This covers stages that don't check frozen atoms themselves, such as the terminal-leaf and collateral-root retouches.
    • It applies only when preserveFixed !== false.
  • Large-molecule residual retouch (pipeline.js)
    • runLargeMoleculeResidualRetouch already accepts frozenAtomIds, but none of its four call sites passed it.
    • All four now pass placement.frozenAtomIds.

Review notes:

  • The stage-runner check compares against layoutGraph.fixedCoords only. Atoms frozen because their component was preserved from existingCoords are not covered.
  • The runner rejects a whole stage result rather than repairing it, so a stage that moved a fixed atom loses its other improvements too.

Co-authored-by: chemplexity <5705840+chemplexity@users.noreply.github.com>
Copilot AI changed the title [WIP] Fix failing GitHub Actions job Lint, Unit Test, and Build Preserve fixedCoords through layout cleanup passes Oct 21, 2026
Copilot AI requested a review from chemplexity October 21, 2026 03:23
@chemplexity
chemplexity marked this pull request as ready for review October 21, 2026 23:51
@chemplexity
chemplexity merged commit 059dedb into master Oct 21, 2026
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