「view this page in B3 βῆτα server」

Revisions №62019

branch: master 「№62019」
Commited by: Rocco Moretti
GitHub commit link: 「ede1a5fd3fa9f7bc」 「№5659」
Difference from previous tested commit:  code diff
Commit date: 2023-06-12 14:27:18
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
linux.clang.cxx11thread.serialization.python37.PyRosetta.unit mac.clang.python38.PyRosetta.unit mpi mpi.serialization build.header build.levels build.ninja_debug beautification code_quality.cppcheck code_quality.merge_size serialization code_quality.submodule_regression integration.mpi integration.release_debug integration.tensorflow integration.thread integration.valgrind integration performance profile scientific.ligand_scoring_ranking.debug scientific.sb_talaris13_fast_design linux.clang.score linux.gcc.score mac.clang.score linux.scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify util.apps windows.build.debug windows.build.release

Merge pull request #5659 from RosettaCommons/roccomoretti/speed_up_scoring Speed up PDB loading by improving the ResidueTypeFinder. Rosetta 3.13 is about 30% slower than Rosetta 3.12 when doing a plain rescoring of a large number of PDBs. I tracked that down to PDB file loading, specifically extra time in the ResidueTypeFinder, in large part due to patching. I was able to rearrange some things to reduce wasted effort and make things more efficient. I my hands, we're now about twice as fast as Rosetta 3.13 when doing plain re-scoring. It still looks like the ResidueTypeFinder is a substantial factor in the runtime (as measured by perf), but not necessarily in an easily fixable way.