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Revisions №61501

branch: master 「№61501」
Commited by: Andrew Leaver-Fay
GitHub commit link: 「0f25f47ae98dc403」
Difference from previous tested commit:  code diff
Commit date: 2020-12-02 09:02:52
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
PyRosetta4.notebook gcc-9.gcc.python37.PyRosetta4.unit linux.clang.cxx11thread.serialization.python37.PyRosetta4.unit linux.gcc.python36.PyRosetta4.unit mac.PyRosetta.unit build.clean.debug alpine.gcc.build.debug clang-10.clang.cxx11thread.mpi.serialization.tensorflow.build.debug gcc-9.gcc.build.debug mysql postgres linux.clang.python36.build.debug linux.zeromq.debug mpi mpi.serialization linux.icc.build.debug OpenCL mac.clang.python36.build.debug build.header build.levels build.ninja_debug graphics static mac.clang.static.build.release beautification code_quality.clang_analysis code_quality.clang_tidy code_quality.cppcheck serialization code_quality.submodule_regression integration.mpi integration.release_debug integration.tensorflow integration.thread integration maintenance.documentation performance profile release.source scientific.antibody_grafting.debug scientific.antibody_grafting scientific.antibody_h3_modeling scientific.cofactor_binding_sites.debug scientific.ddg_ala_scan.debug scientific.ddg_ala_scan scientific.dock_glycans.debug scientific.docking.debug scientific.enzyme_design.debug scientific.ligand_docking.debug scientific.ligand_scoring_ranking.debug scientific.mhc_epitope_energy scientific.mp_f19_ddG_of_mutation.debug scientific.mp_f19_decoy_discrimination.debug scientific.mp_f19_energy_landscape.debug scientific.mp_f19_sequence_recovery.debug scientific.mp_f19_sequence_recovery scientific.mp_relax.debug scientific.peptide_pnear_vs_ic50.debug scientific.peptide_pnear_vs_ic50 scientific.relax_fast scientific.simple_cycpep_predict scientific.stepwise_rna_favorites.debug linux.clang.score linux.gcc.score mac.clang.score linux.scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify linux.clang.unit.release linux.gcc.unit.release mac.clang.unit.release gcc-9.gcc.unit util.apps

Merge pull request #5110: aleaverfay/bugfix_pepspec_anchor_at_term pepspec: copy coords instead of overwriting anchor This fixes a bug brought to me by Astghik Tsokolakyan who was getting a segfault from the count_pair code and saw that I had written count_pair. Astghik was using the pepspec application setting the pep_anchor to be the first residue in the peptide, but also extending the peptide 3 residues off both the N- and C-termini. The extension code works nicely building off the termini, but after the extension completes, it does some centroid modeling and switches back to fullatom where it calls "replace_residue" on the anchor residue to restore its rotamer. This is a problem when the anchor residue in the original pose was a termini residue and its a middle-of- the-chain residue after the extensions have been added. One solution is to not anchor from either termini, but that can't be the right solution as the app in its documentation says that you should be able to use a single residue for the anchor. The bug fix is to copy the coordinates that can be copied from the original residue into the new residue.