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Revisions №61039

branch: master 「№61039」
Commited by: Rocco Moretti
GitHub commit link: 「7db8c952be8d4cdf」 「№4303」
Difference from previous tested commit:  code diff
Commit date: 2019-11-14 16:51:40
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 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 code_quality.clang_tidy serialization integration.mpi integration.release_debug integration.tensorflow integration.thread integration performance profile release.PyRosetta4.MinSizeRel release.source 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 #4303 from RosettaCommons/roccomoretti/drug_design_background Grab-bag of changes from my drug design branch. This is a selection of changes from #1036 which touch existing code (Versus adding new classes/etc.) The changes all relate to things done with drug-design, but aren't dependent on the new stuff therein. (I apologize for the grab-bag nature of the changes. I didn't necessarily want to split things out further.) A short summary of major changes: * Permit the MonteCarlo object to manage a pose, but use a score which isn't the pose's total score. * Change logic in Residue::orient_onto_residue() to better handle orienting non-related types. * Don't assume the root atom is atom 1 in core::pack::scmin::ResidueAtomTreeCollection * Better diagnostics for CompoundFilter * For ligand docking FinalMinimizer, add option to remove the constraints which the mover adds * For ligand docking FinalMinimizer, fix nonsensical backbone-minimization-without-chainbreak-term * For ligand docking HighResDocker, remove the dihedral restraints added (just like we remove the ligand tethers) * Update automatic neighbor atom finding for MutableResidueType change * Additional formatting options in SDF residue type input/output (still not ready for prime-time) * Various convenience functions added.

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