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Revisions №62264

branch: rosetta:main 「№62264」
Commited by: Rocco Moretti
GitHub commit link: 「8f55d1556a33b9d4」
Difference from previous tested commit:  code diff
Commit date: 2026-06-15 15:35:06
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
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ubuntu-24.04.gcc.python39.PyRosetta.unit ubuntu.clang.cxx11thread.serialization.python38.PyRosetta.unit ubuntu.clang.python310.PyRosetta.unit ubuntu.clang.python311.PyRosetta.unit ubuntu.clang.python312.PyRosetta.unit ubuntu.clang.python313.PyRosetta.unit ubuntu.gcc.python314.PyRosetta.unit ubuntu.gcc.python39.PyRosetta.unit build.clean.debug clang-10.clang.cxx11thread.mpi.serialization.tensorflow.build.debug gcc-10.gcc.build.debug gcc-10.gcc.cxx11thread.serialization.build.debug gcc-11.gcc.cxx11thread.serialization.build.debug gcc-9.gcc.build.debug gcc-9.gcc.cxx11thread.serialization.build.debug linux.clang.python39.build.debug mpi mpi.serialization linux.gcc.python310.build.debug linux.gcc.python311.build.debug linux.gcc.python39.build.debug m1.clang.build.debug m1.clang.python312.build.debug m1.clang.python313.build.debug m1.clang.python39.build.debug mac.clang.python313.build.debug ubuntu-20.04.gcc.build.debug ubuntu-22.04.clang.cxx11thread.serialization.build.debug 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code_quality.merge_size serialization code_quality.submodule_regression integration.addsan integration.mpi integration.release_debug integration.tensorflow integration.thread integration.torch integration.tutorials integration.ubsan integration maintenance.documentation performance profile m1.clang.python312.release.PyRosetta.MinSizeRel m1.clang.python313.release.PyRosetta.MinSizeRel m1.clang.python38.release.PyRosetta.MinSizeRel m1.clang.python39.release.PyRosetta.MinSizeRel mac.clang.python311.release.PyRosetta.MinSizeRel mac.clang.python38.release.PyRosetta.MinSizeRel mac.clang.python39.release.PyRosetta.MinSizeRel ubuntu.clang.python311.release.PyRosetta.MinSizeRel m1.clang.python311.release.PyRosetta.Release m1.clang.python312.release.PyRosetta.Release m1.clang.python313.release.PyRosetta.Release m1.clang.python39.release.PyRosetta.Release mac.clang.python310.release.PyRosetta.Release mac.clang.python313.release.PyRosetta.Release mac.clang.python38.release.PyRosetta.Release mac.clang.python39.release.PyRosetta.Release ubuntu.clang.python310.release.PyRosetta.Release ubuntu.clang.python38.release.PyRosetta.Release release.source scientific.antibody_snugdock scientific.cofactor_binding_sites scientific.docking_ensemble scientific.docking scientific.fragments_picking scientific.glycan_dock scientific.ligand_scoring_ranking.debug scientific.ligand_scoring_ranking scientific.loop_modeling_kic_fragments_12res scientific.loop_modeling_ngk_12res scientific.mhc_epitope_energy.debug scientific.mhc_epitope_energy scientific.mp_dock scientific.mp_domain_assembly.debug scientific.mp_lipid_acc.debug scientific.mp_lipid_acc scientific.mp_relax.debug scientific.peptide_pnear_vs_ic50 scientific.relax_cartesian scientific.relax_fast_5iter scientific.relax_fast scientific.sewing scientific.stepwise_rna_favorites.debug linux.clang.score linux.gcc.score mac.clang.score scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify unit.addsan 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Fix loading of ligands when three letter code matches NCAA (#480) When a ligand params file provided with `-extra_res_fa` has a three letter code which matches an NCAA three letter code from the database, that ligand ResidueType is never selected on PDB read-in, even if it's a much better match for the names in the PDB. The reason for this is that the PDB reader residue typer prioritizes patched polymeric terminus types (those with TERMINUS properties) for residues at the ends of chains, discarding the ligand types as a possibility before even encountering the name-based selection. This PR adjusts how the typer selects residues. Instead of having chain-terminal residues preferring terminus properties, actually look at the connection points, and look for residues which have/don't have the UPPER & LOWER connection points. (This is really what "is_lower_terminus" and "is_upper_terminus" in PoseFromSFRBuilder signifies: is this residue polymerically connected to the adjacent residue.)

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Test: ubuntu.gcc.integration.addsan

Failed sub-tests (click for more details):
ligand_dock_ensemble
Test: linux.clang.tensorflow.integration.tensorflow

Failed sub-tests (click for more details):
database_md5
Test: linux.gcc.cxx11thread.integration.thread

Failed sub-tests (click for more details):
database_md5
Test: linux.clang.integration.tutorials

Failed sub-tests (click for more details):
input_and_output
Test: linux.clang.maintenance.documentation

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Test: ubuntu-20.04.clang.python36.scientific.mp_lipid_acc

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