Fix double-call bug for custom compounds with analytical programs#105
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dedx_internal_evaluate_compound was called twice in dedx_internal_validate_config when both program >= 100 and target == 0: once to prepare mass fractions before I-potential calculation, and again in the generic custom-compound path. The second call hit the final else branch (DEDX_ERR_INCONSISTENT_COMPOUND) because elements_mass_fraction was already populated, silently breaking Bethe calculations for custom compounds. Add an idempotency guard: when elements_mass_fraction is already set and elements_atoms is provided, return success immediately. Add explanatory comments at both call sites in dedx_internal_validate_config and at the new guard branch to make the two-call pattern and its safety obvious to future readers. Fixes #104 https://claude.ai/code/session_01CRVeFp8umURnbExVFxMCQ1
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## main #105 +/- ##
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+ Coverage 75.44% 75.94% +0.49%
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Pull request overview
This PR addresses a configuration-validation bug affecting custom compounds (target == 0) when using analytical programs (program >= 100). The validation flow could call dedx_internal_evaluate_compound() twice, causing the second call to return DEDX_ERR_INCONSISTENT_COMPOUND after mass fractions had already been derived, which breaks Bethe-type calculations for custom compounds.
Changes:
- Added an early-return “idempotency” branch in
dedx_internal_evaluate_compound()to avoid failing on repeated calls after mass fractions are already populated. - Documented the required call order for analytical programs in
dedx_internal_validate_config()and clarified the intentional second call for custom compounds.
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…tests Follow-up to PR review on the custom-compound double-call fix: - Accept any caller-provided elements_mass_fraction in dedx_internal_evaluate_compound, not only the atoms-derived case. The public API documents elements_mass_fraction as an alternative to elements_atoms, so a compound given as elements_id + mass fractions (elements_atoms == NULL) must validate instead of hitting DEDX_ERR_INCONSISTENT_COMPOUND. Still reject an empty element list. - Reset *err to DEDX_OK at the start of dedx_internal_validate_config. The helper validators only set *err on failure, so a stale non-zero value from the caller could otherwise be mistaken for an error. - Add regression tests covering the Bethe (program >= 100) custom-compound paths that were previously uncovered: atom-count compounds, directly supplied mass fractions, and stale-err reset. https://claude.ai/code/session_01CRVeFp8umURnbExVFxMCQ1
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… calc (#662) (#667) * chore: bump libdedx submodule to merged fix for custom-compound Bethe calc Updates the libdedx submodule from ae1f23d to 6313d91, picking up APTG/libdedx#105 ("Fix double-call bug for custom compounds with analytical programs"). This resolves #662, where Bethe / Bethe ext (programs 100/101) returned no values for custom compounds because dedx_internal_validate_config invoked dedx_internal_evaluate_compound twice and the second call failed with DEDX_ERR_INCONSISTENT_COMPOUND. PSTAR (tabulated, id 2) was unaffected, matching the reported symptom. Also fixes the stale submodule tracking branch (master -> main); the master branch no longer exists upstream. Requires a WASM rebuild (build-wasm) to ship the fix. https://claude.ai/code/session_01Li8whPdRMx4ZT6Z1Khv5wD * test(e2e): add #662 regression for custom compound with Bethe program Adds a Playwright regression test that loads the CR39 custom compound (H:18, C:12, O:7) with the analytical Bethe program (id 100) and asserts both stopping power and CSDA range resolve to numeric values. This is the exact scenario from #662 that the libdedx#105 submodule bump fixes; the test guards against the double-call regression at the app level. https://claude.ai/code/session_01Li8whPdRMx4ZT6Z1Khv5wD * fix: resolve double free in custom compound wrapper and fix e2e tests for Bethe validation * Apply suggestions from code review Co-authored-by: Copilot Autofix powered by AI <223894421+github-code-quality[bot]@users.noreply.github.com> * Potential fix for pull request finding 'Unused variable, import, function or class' Co-authored-by: Copilot Autofix powered by AI <223894421+github-code-quality[bot]@users.noreply.github.com> * fix: remove outdated documentation for Bethe custom compound bug * test: fix possible undefined object errors in bethe e2e tests * test: add Custom Water validation and table stability tests for PR #667 * docs: add AI session logs for PR #667 testing --------- Co-authored-by: Claude <noreply@anthropic.com> Co-authored-by: Copilot Autofix powered by AI <223894421+github-code-quality[bot]@users.noreply.github.com>
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dedx_internal_evaluate_compound was called twice in
dedx_internal_validate_config when both program >= 100 and target == 0:
once to prepare mass fractions before I-potential calculation, and again
in the generic custom-compound path. The second call hit the final else
branch (DEDX_ERR_INCONSISTENT_COMPOUND) because elements_mass_fraction
was already populated, silently breaking Bethe calculations for custom
compounds.
Add an idempotency guard: when elements_mass_fraction is already set and
elements_atoms is provided, return success immediately. Add explanatory
comments at both call sites in dedx_internal_validate_config and at the
new guard branch to make the two-call pattern and its safety obvious to
future readers.
Fixes #104
https://claude.ai/code/session_01CRVeFp8umURnbExVFxMCQ1