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Revisions №60670

branch: master 「№60670」
Commited by: Vikram K. Mulligan
GitHub commit link: 「79404f570f4d73df」 「№3876」
Difference from previous tested commit:  code diff
Commit date: 2019-03-23 14:30:13
linux.clang linux.gcc linux.srlz mac.clang
linux.PyRosetta.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 mac.clang.static.build.release linux.ui mac.ui build.xcode beautification code_quality.clang_analysis serialization integration.addsan integration.mpi integration.release_debug integration.tutorials integration.ubsan integration maintenance.documentation performance profile ubuntu.clang.python27.release.PyRosetta4.MinSizeRel ubuntu.clang.python35.release.PyRosetta4.MinSizeRel ubuntu.clang.python36.release.PyRosetta4.MinSizeRel ubuntu.clang.python27.release.PyRosetta4.Release ubuntu.clang.python35.release.PyRosetta4.Release ubuntu.clang.python36.release.PyRosetta4.Release 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 unit.ubsan

Merge pull request #3876 from RosettaCommons/vmullig/fix_peptoid_clustering Fix a bug with energy-based clustering and N-methylation The alignment atoms were not being chosen properly in N-methylated peptides. Note that this was early code for me, and is very badly written -- it's much more delicate than it needs to be. I don't have time to rewrite it from scratch, but I'm adding a check that will at least produce an exception if the problem recurs. Details: I have a vector of atoms to be used in the RMSD, and in N-methyl amino acids, you may or may not want to use the carbon on the nitrogen in the RMSD. I had one place in my code where it was assumed that you would, and another where it was assumed that you wouldn't. The effect was that a reference structure's vector of atom coordinates had 5*N entries, the structure to be aligned had a vector with 5*N entries in which only the first 4*N entries were being populated, and the two vectors didn't line up correctly. There are obviously much less fragile ways to write this that don't involve keeping track if which vector index corresponds to what, but like I said, this was early code for me and rewriting it entirely would take a lot of time.

Test: linux.clang.serialization.python36.PyRosetta4.unit

Failed sub-tests (click for more details):
Test: linux.gcc.mpi.serialization.integration.mpi

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

Failed sub-tests (click for more details):
Test: linux.clang.python36.scripts.pyrosetta

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