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Revisions №61041

branch: master 「№61041」
Commited by: Andrew Leaver-Fay
GitHub commit link: 「51b32192ecda3912」 「№4017」
Difference from previous tested commit:  code diff
Commit date: 2019-11-15 15:29:39
linux.clang linux.gcc linux.srlz mac.clang
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 cppcheck alpine.gcc.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 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.source linux.clang.score linux.gcc.score mac.clang.score linux.scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify unit.addsan linux.clang.unit.release linux.gcc.unit.release gcc-9.gcc.unit util.apps

Merge pull request #4017 from RosettaCommons/aleaverfay/matcher_bugfix_Jun2019 Aleaverfay/matcher bugfix jun2019 Belatedly fixing two bugs in the matcher brought to my attention by Indrek Kalvet. 1) When using ligand conformers, the "relevant atoms" (not the clearest of designations, tbh) needs to include not only the atoms that define the protein/ligand contact, but also the atoms that define the ligand's orientation -- the "orientation atoms" (oats). When these were not included in the list of relevant atoms by the MatcherTask, then two ligand conformers with very different locations for the protein-contacting atoms could be treated as equivalent. Once equivalent, then only the location of the oats is used to decide if the two conformers represent a match. This led to some pretty outrageous "matches" where the active site residues were ~8 A away from the Zn they were meant to be 2 A from. 2) When using the -dynamic_grid_refinement flag, it turned out that the process of estimating how many matches would be formed for a certain grid spacing was wicked slow. As a result, it was not really a time savings. All of Indrek's test cases now look good.

Test: mac.clang.integration

Failed sub-tests (click for more details):
match_1n9l swm_general_polymer_sampler
Test: gcc-9.gcc.unit

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