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Validate externally supplied constraints in count_degrees_of_freedom, centralize per-system DOF math, and add focused regression tests for malformed/out-of-bounds constraint inputs.
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thomasloux
reviewed
Mar 2, 2026
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| return torch.clamp(total_dof, min=0) | ||
| def _validate_constraints_for_dof(state: SimState, constraints: list[Constraint]) -> None: |
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I think that validate_constraints is enough. The other if-statements should be tests perform by pytest.
| """ | ||
| # Start with unconstrained DOF per system | ||
| total_dof = 3 * state.n_atoms_per_system | ||
| constraints_to_count = state.constraints if constraints is None else constraints |
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Why not but to me it is simpler to only consider the input constraints. Otherwise the user should use state.get_degrees_of_freedom()
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| if constraints is not None: | ||
| _validate_constraints_for_dof(state, constraints_to_count) | ||
| return torch.clamp(_dof_per_system(state, constraints_to_count), min=0) | ||
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| # Subtract DOF removed by constraints | ||
| def _dof_per_system( | ||
| state: SimState, constraints: list[Constraint] | None = None | ||
| ) -> torch.Tensor: | ||
| """Compute unconstrained-minus-removed DOF per system.""" | ||
| dof_per_system = 3 * state.n_atoms_per_system | ||
| if constraints is not None: | ||
| for constraint in constraints: | ||
| total_dof -= constraint.get_removed_dof(state) | ||
| dof_per_system -= constraint.get_removed_dof(state) | ||
| return dof_per_system | ||
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I'm not convinced by the value of separating these two helper functions
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Ok I saw that you used it with state.get_degrees_of_freedom. Then I'm fine with the 2 functions
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Summary
count_degrees_of_freedomas a public helper, but validate explicitly supplied constraints against the providedstatebefore counting_dof_per_systemand reuse it from bothcount_degrees_of_freedomandSimState.get_number_of_degrees_of_freedomget_removed_dofoutputs (wrong shape, negative, non-tensor, non-finite), plus helper/method parity and strict-vs-clamped behaviorContext
This follows the API discussion in #479 and the end-of-thread discussion in #477: keep the helper for external use, but make it safe and explicit about compatibility checks instead of allowing arbitrary mismatched state/constraint pairs.
Refs:
Test plan
pytest tests/test_constraints.py -q