MCS Fast match pathway - #238
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There is exactly one topology representation. The QueryTopology / TargetTopology template parameters and the kHasAdjacencyBondIndices trait made it look like there were two, but the only type that ever set the trait false was a test double -- production code has always passed a CSR view with all four arrays populated. The trait dates from when the CSR-adjacency scan was added on top of the original linear bond-endpoint scan and the old path was kept alive behind `if constexpr`. Both paths now land together, so the fallback was dead on arrival: each `else` branch held a verbatim copy of the adjacency loop under a runtime null-check plus a linear scan nothing reaches. Hoist DeviceCsrView into a new fmcs_topology.cuh (along with the bond endpoint pack/unpack constants, which fmcs_grow.cuh had been duplicating), take it concretely in matchSingleBondWithinThread, matchIncrementalFastCooperative, and fillNewBondsCooperative, and delete the trait with both fallback branches. fmcs_match.cuh drops from 453 to 321 lines with no behaviour change. The match tests relied on the fallback -- they never populated CSR at all -- so they now build real CSR arrays via a TestGraph helper and exercise the path that actually ships.
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| Filename | Overview |
|---|---|
| src/mcs/fmcs_cuda/fmcs_match.cuh | Adds single-bond matching, incremental cooperative matching, and fallback scratch storage. |
| src/mcs/fmcs_cuda/fmcs_grow.cuh | Switches growth topology handling to DeviceCsrView and documents callback fallback responsibilities. |
| src/mcs/fmcs_cuda/fmcs_topology.cuh | Defines shared bond-endpoint encoding constants and the device CSR topology view. |
| tests/test_fmcs_match.cu | Adds CUDA unit coverage for single-bond and incremental greedy matching behavior. |
| tests/test_fmcs_grow.cu | Updates growth tests to construct the new DeviceCsrView type. |
| tests/CMakeLists.txt | Registers and links the new FMCS matching test executable. |
Reviews (2): Last reviewed commit: "Clarify greedy fMCS match contract" | Re-trigger Greptile
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Towards #221 |
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Attempts a quick match of a seed before falling back to (not yet implemented) full substructure search.