collision_detection: enforce pair-bond precondition in GlueToSurface (bug-sweep #40)#5367
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…(bug-sweep #40) GlueToSurface::initialize never validated the arity of bond_centers or bond_vs, unlike the sibling protocols BindCenters and BindAtPointOfCollision. A non-pair (e.g. angle) bond was accepted at set time; at the first collision handle_collisions() stores it with a single-partner list, so it gets misclassified as a pair bond and calc_bond_pair_force throws BondUnknownTypeError inside a Kokkos parallel region, leading to std::terminate far from the misconfiguration. handle_collisions() inserts a single-partner list for both bond_centers and bond_vs, so both must be strict pair bonds (exactly one partner). Add the arity guards in initialize() at the same point the sibling protocols do, raising a clear RuntimeError. Existence is already guaranteed upstream by Protocol::find_bond_id, so at() is safe. Extend test_glue_to_surface in collision_detection_interface.py with the two assertRaisesRegex blocks mirroring the existing bind_centers and bind_at_point_of_collision checks. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
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Which way do we fix this? Keep the script interface or the doc-string. I do not think, we want to merge the testcase, though. Parsing docstrings in a test is probably over the top. |
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GlueToSurface::initialize never validated the arity of bond_centers or
bond_vs, unlike the sibling protocols BindCenters and
BindAtPointOfCollision. A non-pair (e.g. angle) bond was accepted at set
time; at the first collision handle_collisions() stores it with a
single-partner list, so it gets misclassified as a pair bond and
calc_bond_pair_force throws BondUnknownTypeError inside a Kokkos parallel
region, leading to std::terminate far from the misconfiguration.
handle_collisions() inserts a single-partner list for both bond_centers
and bond_vs, so both must be strict pair bonds (exactly one partner).
Add the arity guards in initialize() at the same point the sibling
protocols do, raising a clear RuntimeError. Existence is already
guaranteed upstream by Protocol::find_bond_id, so at() is safe.
Extend test_glue_to_surface in collision_detection_interface.py with the
two assertRaisesRegex blocks mirroring the existing bind_centers and
bind_at_point_of_collision checks.
Co-Authored-By: Claude Opus 4.8 noreply@anthropic.com
🤖 Generated with Claude Code