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Revisions №61248

branch: master 「№61248」
Commited by: Vikram K. Mulligan
GitHub commit link: 「6ad331f4312bd97f」 「№4650」
Difference from previous tested commit:  code diff
Commit date: 2020-04-23 19:47:39
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 build.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 build.ninja_debug graphics static mac.clang.static.build.release build.xcode beautification code_quality.clang_analysis code_quality.clang_tidy serialization code_quality.submodule_regression integration.addsan integration.mpi integration.release_debug integration.tensorflow integration.thread integration.tutorials integration.ubsan integration performance profile linux.clang.python27.release.PyRosetta4.Debug linux.clang.python35.release.PyRosetta4.Debug linux.clang.python36.release.PyRosetta4.Debug linux.clang.python37.release.PyRosetta4.Debug linux.clang.python27.release.PyRosetta4.MinSizeRel linux.clang.python35.release.PyRosetta4.MinSizeRel linux.clang.python36.release.PyRosetta4.MinSizeRel linux.clang.python37.release.PyRosetta4.MinSizeRel ubuntu.clang.python27.release.PyRosetta4.MinSizeRel ubuntu.clang.python35.release.PyRosetta4.MinSizeRel ubuntu.clang.python36.release.PyRosetta4.MinSizeRel ubuntu.clang.python37.release.PyRosetta4.MinSizeRel linux.clang.python27.release.PyRosetta4.Release linux.clang.python35.release.PyRosetta4.Release linux.clang.python36.release.PyRosetta4.Release linux.clang.python37.release.PyRosetta4.Release ubuntu.clang.python27.release.PyRosetta4.Release ubuntu.clang.python35.release.PyRosetta4.Release ubuntu.clang.python36.release.PyRosetta4.Release ubuntu.clang.python37.release.PyRosetta4.Release release.PyRosetta4.conda.Release release.source scientific.FlexPepDock.debug scientific.antibody_grafting.debug scientific.antibody_grafting scientific.ligand_scoring_ranking scientific.loop_modeling_kic_12res.debug scientific.loop_modeling_kic_fragments_12res.debug scientific.make_fragments.debug scientific.make_fragments scientific.mp_f19_sequence_recovery scientific.mp_symdock.debug scientific.simple_cycpep_predict.debug 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 gcc-9.gcc.unit util.apps

Merge pull request #4650 from RosettaCommons/vmullig/internal_hbonds_metric Add a simple metric (and a thin wrapper filter) that computes internal hydrogen bonds in a peptide. This is something that I script over and over in RosettaScripts from the HbondsToResidue filter and some combining filters, producing a Frankenfilter that is both clunky from a user interface standpoint and inefficient from a computational standpoint. (It has to re-evaluate hydrogen bonds for every residue.) It's time I wrote a metric and a wrapper filter for this. This is also something that currently requires me to update residue numbers in my script when a target changes (which is highly prone to user error), but which, with this pull request, will be doable with ResidueSelectors instead (which, if not idiot-proof, is at least idiot-resistant). For this reason, I'll put it in the `Modernize RosetttaScripts` project, too. Tasks: - [x] Add simple metric. - [x] Getters and setters. - [x] Remember that set_hbond_types() should throw if all types are set to false. - [x] XSD function. - [x] parse_my_tag(). - [x] calculate(). - [x] metric(). - [x] CitationManager fxns. - [x] Documentation --> in RosettaCommons/documentation#41 - [x] Add filter that thinly wraps the metric. - [x] Getters and setters. - [x] XSD function. - [x] parse_my_tag(). - [x] apply(). - [x] CitationManager fxns. - [x] Documentation. --> in RosettaCommons/documentation#41 - [x] Unit test. - [x] Integration test. - [x] Beauty. - [x] Make the filter's interface a thinner wrapper for the metric. - [x] Fix cppcheck. - [x] Fix serialization.

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Test: linux.clang.integration.release_debug_no_symbols

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Test: linux.clang.integration.tutorials

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cycpep_design_pipeline
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