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Revisions №61007

branch: master 「№61007」
Commited by: Vikram K. Mulligan
GitHub commit link: 「91b4d2d1beee08f2」 「№4295」
Difference from previous tested commit:  code diff
Commit date: 2019-10-24 16:24:27
linux.clang linux.gcc linux.srlz mac.clang
PyRosetta4.notebook linux.clang.cxx11thread.serialization.python37.PyRosetta4.unit linux.gcc.python36.PyRosetta4.unit mac.PyRosetta.unit build.clean.debug cppcheck 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 ninja graphics static linux.ui mac.ui build.xcode beautification code_quality.clang_analysis serialization integration.mpi integration.release_debug integration.tensorflow integration.thread integration performance profile release.PyRosetta4.MinSizeRel release.PyRosetta4.Release release.source scientific.ddg_ala_scan.debug scientific.mp_symdock.debug scientific.mp_symdock 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 util.apps

Merge pull request #4295 from RosettaCommons/vmullig/rocco_fix_to_hbond_geom Picking Rocco's fix to hbonds_geom.cc out of roccomoretti/bugprone-integer-division_fix. Description: In pull request #4290, Rocco has identified a number of places in which we have likely been making division errors by assuming that an integer divided by an integer gives a floating-point number (which it does not). These are bugs that need to be fixed. Unfortunately, at least one likely has implications for scoring or minimization. This is the change most likely to cause unit, integration, and scientific test changes, so I think it makes sense to test it and merge it entirely separately. I want to be sure that this is a change that we can make without re-calibrating the whole scoring function. Notes on the current scientific test failures and changes: -- make_fragments, RosettaCM, and glycan_structure_prediction are all failures-to-run because they're not yet in the current master. -- dock_glycans and mp_symdock fail in the same way as they do currently in master. -- Looking at fast_relax_5iter (which passes), I notice no remarkable qualitative difference from current master. (There are no large changes in the scores or score ranges, for example). -- Looking at antibody_snugdock (which passes), there are big jumps in the discrimination score, but I gather that this happens from run to run anyways. The plots look qualitatively similar. -- The simple_cycpep_predict test does a lot of sampling. Again, the E vs. RMSD lots look qualitatively very similar. -- All tests passing in master pass in this branch. Based on the scientific test results (https://b3.graylab.jhu.edu/revision/commits/13892), I'm pretty convinced that this change to scoring is sufficiently benign that we don't need to worry about recalibrating everything or about it invalidating scientific performance.

Test: linux.clang.integration.release_debug_no_symbols

Failed sub-tests (click for more details):
UBQ_E2_thioester_extra_bodies UBQ_E2_thioester_two_ubiquitins backbonegridsampler_nstruct_mode batch_relax buried_unsat_voids_hbnet_design buried_unsat_voids_hbnet_design_symm composition_energy_layers crosslinkermover_octahedral crosslinkermover_octahedral_s2_symm crosslinkermover_tetrahedral_metal_c2_symmetry crosslinkermover_tma farnesyl ga_ligand_dock glycan_tree_relax glycan_tree_relax_build_single glycan_tree_relax_quench helical_bundle_predict ig_dump interaction_graph_summary_metric ligand_dock_script ligand_water_docking loop_grower_N_term_symm metalloprotein_abrelax mp_domain_assembly mp_domain_assembly_FtsQ mp_vis_emb mr_protocols polyaramid_test_trivial range_relax_w_cst rna_puzzle12_P5P6P7_DMS rna_puzzle5_p2_GAAA_mini rnp_ddg_finalize rosetta_scripts_jd3 seed_ensemble_JD2_JI simple_cycpep_predict_angle simple_cycpep_predict_anglelength simple_cycpep_predict_cartesian simple_cycpep_predict_octahedral_metal simple_cycpep_predict_setting simple_cycpep_predict_sidechain_isopeptide_reverse simple_cycpep_predict_square_pyramidal_metal simple_cycpep_predict_tetrahedral_metal_asp simple_cycpep_predict_tma simple_cycpep_predict_trigonal_pyramidal_metal simple_glycosylation splice_in_4loops_longer splice_out_H1_H2_same splice_out_H3_same splice_out_H3_shorter splice_out_L1_L2_longer splice_out_L1_L2_same swa_protein_prepack swm_protein_move_inside_coiledcoil_by_bond swm_protein_move_inside_helix_by_bond symm_rotamer_boltzmann
Test: linux.clang.performance

Failed sub-tests (click for more details):
Test: linux.clang.profile

Failed sub-tests (click for more details):
Test: linux.clang.scientific.mp_symdock

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