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Revisions №61132

branch: master 「№61132」
Commited by: Rocco Moretti
GitHub commit link: 「db9e98799b2b7be0」 「№4483」
Difference from previous tested commit:  code diff
Commit date: 2020-02-13 12:08:09
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 linux.ui mac.ui 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.ubsan integration performance profile ubuntu.clang.python27.release.PyRosetta4.MinSizeRel ubuntu.clang.python37.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 unit.ubsan gcc-9.gcc.unit util.apps

Merge pull request #4483 from RosettaCommons/roccomoretti/restype_converter_roundtrip Promote restype_converter application to public I initially implemented the restype_converter app as a pilot application, because the output formats were a bit sketchy in their completeness. With this PR, I fleshed out the params file output, such that it should be able to output lines for each of the input lines in the params file. Theoretically, the params files should now round-trip on a functional basis, though they don't necessarily round-trip on a textual one. (Loss of comments, reorganization, different precisions & spacings, equivalent ways of writing the same thing, etc.) I think this is usable enough to promote it to public. The SDF output files aren't necessarily round-trippable, but they're usable if all you want is atoms, bonds and coordinate information. I also extended the restype_converter integration test to make sure most all of the current params file lines are represented (and output), as well as implementing a basic round-trip test for fullatom types.

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Test: ubuntu.clang.code_quality.clang_tidy

Failed sub-tests (click for more details):
src/core/chemical/residue_io.cc
Test: ubuntu.gcc.integration.addsan

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

Failed sub-tests (click for more details):
AnchoredDesign KIC_vicinity KIC_with_fragments LayerDesign_symm PolarDesign2019 ResidueDisorder SnugDock UBQ_E2_thioester UBQ_E2_thioester_extra_bodies UBQ_E2_thioester_two_ubiquitins UBQ_Gp_CYD-CYD UBQ_Gp_LYX-Cterm add_helix_sequence_constraints add_helix_sequence_constraints_advanced_setup antibody_H3 antibody_H3_camelid antibody_designer_xml antibody_graft antibody_numbering_converter backrub_interface_ddG batch_relax beta_strand_homodimer bin_initialization bundlegridsampler_composition_energy bundlegridsampler_composition_energy_fract_range bundlegridsampler_multirepeat buried_area_filter classic_relax_1a19 cyclization cycpep_design_pipeline d_workflow database_session_resource ddG_ensemble ddG_of_mutation density_refine density_refine_symm disulfidize_beta_cys docking_distance_constraints docking_ensemble_prepack docking_full_protocol docking_local_refine docking_local_refine_min docking_prepack docking_site_constraints enzdes evolution farnesyl fast_relax flexpepdock flexpepdock_abinitio ga_ligand_dock genkic_lowmemory_mode genkic_sugars glycan_anomers glycan_refinment glycan_relax glycomutagenesis hbnet_asymm hbnet_energy hbnet_energy_rosettascripts_linear hbnet_energy_symm hbs_design helical_bundle_predict helical_bundle_predict_skipping_residues helix_from_sequence homodimer_fnd_ref2015_memb hybridization identify_cdr_clusters jd2test_PDBIO jd2test_PDBin_mmCIFout jd2test_PDBin_mmCIFout_extra_data_separate jd2test_mmCIFIO jd2test_mmCIFin_PDBout kinematic_looprelax ligand_database_io ligand_dock_script ligand_motif_design ligand_water_docking longest_continuous_polar_segment_filter metal_setup metalloprotein_abrelax mf_fixbb_des mf_fixbb_sc min_pack_min minimize_with_elec_dens mirror_symm motif_dna_packer_design mp_domain_assembly mp_domain_assembly_FtsQ mp_mutate_relax mp_range_relax mp_relax mr_protocols next_generation_KIC nonideal_rtmin oligourea_design oligourea_predict oop_design peptiderive pertmin pocket_relax polyaramid_test_trivial ppi_v3_suiteA ppi_v3_suiteB ppi_v3_suiteC ppi_v3_suiteD ppi_v3_suiteE ppi_v3_suiteF ppi_v3_suiteG range_relax_w_cst relax_w_allatom_cst remodel_disulfides_rosettascripts repack_with_elec_dens repeat_relax resource_database_locator restype_converter rnp_ddg_relax_command_1 rnp_ddg_relax_command_2 rosetta_scripts_jd3 rosetta_scripts_loops sdf_reader simple_cycpep_predict_angle simple_cycpep_predict_anglelength simple_cycpep_predict_bondangle_bondlength simple_cycpep_predict_cartesian simple_cycpep_predict_cispro simple_cycpep_predict_cterm_isopeptide_lariat simple_cycpep_predict_cterm_isopeptide_lariat_tailless simple_cycpep_predict_design simple_cycpep_predict_nterm_isopeptide_lariat simple_cycpep_predict_nterm_isopeptide_lariat_tailless simple_cycpep_predict_peptoid simple_cycpep_predict_setting simple_cycpep_predict_tbmb simple_cycpep_predict_terminal_disulfide simple_cycpep_predict_terminal_disulfide_internal_permutations simple_cycpep_predict_terminal_disulfide_tails simple_cycpep_predict_tma simple_hbondstoatom simple_metric_cache simple_metric_features simple_metric_filter simple_metrics splice_in_4loops_longer splice_in_4loops_shorter splice_out_H1_H2_longer splice_out_H1_H2_same splice_out_H1_H2_shorter splice_out_H3_longer splice_out_L1_L2_longer splice_out_L1_L2_same splice_out_L1_L2_shorter splice_out_L3_longer splice_out_L3_same splice_out_L3_shorter stored_residue_subset supercharge surface_docking swa_protein_CCDclose swa_protein_build_at_Cterminus swa_protein_build_at_Nterminus swa_protein_combine_loops swa_protein_loop_sampler swm_beta_peptide_loop swm_protein_CCDmove swm_protein_from_scratch swm_protein_loop_sampler swm_protein_move_inside_coiledcoil_by_bond swm_protein_move_inside_helix_by_bond symm_disulfidize symm_rotamer_boltzmann task_selector tcrmodel threefold_symm_peptide_design torsion_restricted_sampling vip voids_penalty_energy_design_symmetry zinc_homodimer_design