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Add flexible CBMC bonded-stage planning - #87

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cai-lx:semiflexible-cbmc-stage-planner
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Add flexible CBMC bonded-stage planning#87
cai-lx wants to merge 1 commit into
snurr-group:mainfrom
cai-lx:semiflexible-cbmc-stage-planner

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@cai-lx cai-lx commented Jul 28, 2026

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Summary

This is the first, deliberately small part of a stacked semiflexible-adsorbate GCMC contribution. It adds:

  • host-side molecule topology entries for bonds, bends, and torsions;
  • a deterministic planner for the bonded subset of one CBMC growth stage;
  • RASPA2-compatible interaction ownership, PreviousBead selection, and orientation policy;
  • a focused test covering forward, reverse, grouped rigid-head, duplicate-entry, and invalid-stage cases.

The planner preserves topology-table indices so duplicate bonded terms remain distinct. It also preserves the atoms-to-place outer-loop order used by RASPA2 Interactions().

Scope

This PR does not enable flexible sampling, add PFAA-specific inputs, or change existing simulation behavior. Input parsing, intramolecular energy evaluation, GPU trial scoring, and GCMC moves will be proposed as separate follow-up PRs after this foundation is reviewed.

Validation

  • ./tools/test_flexible_incremental_bonded_growth.sh
  • (cd src_clean && ./NVC_COMPILE)

Both pass with NVIDIA HPC SDK 24.5.

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