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Revisions №60460

branch: master 「№60460」
Commited by: Rocco Moretti
GitHub commit link: 「6b4d5a6d8e8d05be」 「№3566」
Difference from previous tested commit:  code diff
Commit date: 2018-10-19 10:08:06
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.zeromq.debug mpi mpi.serialization linux.icc.build.debug OpenCL build.header build.levels ninja graphics static linux.ui mac.ui build.xcode beautification serialization integration.mpi integration.release_debug integration.tutorials 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 linux.clang.unit.release linux.gcc.unit.release

Merge pull request #3566 from RosettaCommons/roccomoretti/fix_metal_gasteiger Add fixes for Gasteiger typing of coordinated metals. This PR does two things. First, it provides better support for "pseudobonds" in input params files, such that it works appropriately with the Gasteiger typing machinery. (Such that we can avoid treating coordinating bonds to metals as regular single bonds when Gasteiger typing.) Secondly, it adds a few ad hoc Gasteiger types for metals which aren't present. (More may need to be added, depending on the full suite of metal ions being used.)

Test: linux.clang.integration.tutorials

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

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Test: linux.clang.performance

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