Pull Request №731 RosettaCommons/rosetta/main ← lyskov-ai/rosetta/fix/off-by-one-frag-picker-accounting
Merge: 8ebeca78061b79e9fbbc68db33a78b2fd0361428←773064f05c54ebe6971ddcf7be4336d5b8d23c3e
Fix off-by-one in 1-indexed loops in frag_picker + accounting (split 2/4 of #707)
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Merge commit message:
Fix off-by-one in 1-indexed loops (frag_picker, job & metric accounting)
Split from #707. Enumeration/accounting loops that use
'for ( i = 1; i < container.size(); ++i )' with i as a direct 1-indexed
accessor, silently skipping the last element. Changed < to <=.
- frag_picker/GrabAllCollector.hh (clear)
- frag_picker/VallProvider.cc (find_chunk)
- frag_picker/quota/QuotaCollector.cc x5 (per-position pool enumeration)
- frag_picker/scores/AtomBasedConstraintsScore.cc x2 (constrainable_atoms map
fill, per-row state init)
- jd3/JobGenealogist.cc (newick_tree)
- pose_metric_calculators/DecomposeAndReweightEnergiesCalculator.cc
- pose_metric_calculators/SurfaceCalculator.cc (per-residue summary string)
- canonical_sampling/mc_convergence_checks/HierarchicalLevel.cc (address
match count)
- unfolded_state_energy_calculator/UnfoldedStateEnergyCalculatorMover.cc
(protein-residue count)
Note: the unfolded_state_energy_calc regression test output changes with this
batch (the trailing residue is now counted); the change is intentional and
warrants scientific sign-off before merge.