Color atoms by LAMMPS group membership (#69) - #437
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September 11, 2026 09:47
# Conflicts: # src/store/processing.ts
…ibutes # Conflicts: # src/modifiers/syncparticlesmodifier.ts
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The live run toolbar now exposes Color atoms, including a Groups section populated from LAMMPS's runtime group registry. Membership colors use a fixed 0/1 range and follow dynamic groups; switching groups while paused uses the cached membership snapshot immediately.
Execution-boundary instrumentation reads
info groups, then lets LAMMPS itself define private membership variables before running. The print callback only reads/writes MEMFS; it never re-enters the native engine. A compact bitset carries membership to the renderer, and internal files/variables stay out of saved outputs and analysis. Original input snapshots remain unchanged.Closes #69.
Validation: typecheck, 484 unit tests, production build, and 11 integrated real-engine/WebGL browser tests covering continuation/replay, dynamic radii, persistent tags, reopening structures, particle attributes/picking, SSAO, chart units, and group coloring. The group test covers a variable-expanded group name in an included file, paused selection, dynamic membership changes, and selecting all atoms. Unit coverage checks registry parsing and direct/continued/conditional execution-boundary instrumentation.
The live registry is refreshed before direct run/minimize commands (including literal commands in
if); entirely generated command streams and groups newly created insiderun everyare discovered at the next instrumented execution boundary. Membership changes within already-discovered dynamic groups are streamed every synchronized step.