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Report and log: no false positives when all restraints are consistent - #60
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The violations table of report.html shows every N with complexes, including the row for all restraints (all 0). When all restraints are consistent, the report does not highlight Z-scores and disvis.log does not list possible false positives: the Z-scores are relative, so one is above 1 even then. Example results regenerated. Closes #59 Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
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What does this PR do and why?
When complexes are consistent with all restraints, the report and the log
flagged a restraint as a possible false positive, and the report left out the
violations of N = all restraints (#59).
report.html: the violations table shows every N with complexes, includingthe row for all restraints (all 0). The Z-score table highlights rows only
when not all restraints are consistent; its title is then
"Z-scores (above 1.0: possible false positive)", otherwise
"Z-scores (all restraints are consistent)".
disvis.log: "Possible false-positive restraints (z-score > 1.0)" only whennot all restraints are consistent.
z-score.out) and CHANGELOG updated.The
.outand.mrcfiles are unchanged.Version 3.1.1, with the 3.1.0 changes under their own heading in
CHANGELOG.md.How was this tested?
tests/test_report.py: two assertions on the existing test data (all 7restraints consistent): the N = 7 row is shown and no row is highlighted.
They fail without the fix. All 28 unit tests pass.
test-cases/check_test_cases.py(coarse, CPU): output files byte-identical.cpu/coarse,cpu/coarse-is-oaandcpu/fine(macOS) andgpu/coarse,gpu/fine(tintin, RTX 6000 Ada) re-run,output files identical to the references, log without false positives;
RNA polymerase II reports rebuilt from the existing files (only the title
changes, restraints 7 and 8 still flagged).
Not tested: the web service; runs 1856848 and 1856846 were checked from their
output files only.
AI assistance
Written with Claude Code; checked as above.
Checklist
README.md,INSTALLATION.md)test-cases/*/example-results/updated if the output changesRelated issues
Closes #59
Notes for reviewers
The log change has no unit test: the message is written in
main(); it waschecked with the test-case runs above.
🤖 Generated with Claude Code