Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←b4cd9605b23ed80a4eb8720a3249bb08d7f0ef59 Updated Ligand Motifs Code ---------------- Merge commit message: handling delta_score and clashing_counter, which are variables that are used in and out of the scoring function, but probably shouldn't be class variables

• Summary
• linux.clang.cxx11thread.serialization.python37.PyRosetta.unit
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mpi
• mpi.serialization
• mac.clang.build.debug
• build.ninja_debug
• linux.clang.build.release
• linux.gcc.build.release
• static
• mac.clang.build.release
• beautification
• code_quality.merge_size
• serialization 「1」
• integration.mpi
• integration.release_debug
• integration.thread
• performance
• profile
• linux.clang.score
• linux.gcc.score
• scripts.pyrosetta
• scripts.rosetta.parse
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• linux.gcc.unit

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←41fcf791fb0d5706b8f7387683fc9b14573160ec Updated Ligand Motifs Code ---------------- Merge commit message: fixed typo

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mpi
• mpi.serialization
• build.ninja_debug
• linux.clang.build.release
• linux.gcc.build.release
• static
• beautification
• serialization 「1」
• integration.release_debug
• integration.thread
• integration.torch
• performance
• profile
• linux.clang.score
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• linux.gcc.unit

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←886ef0643ede1ab44705f03e05545da27f550842 Updated Ligand Motifs Code ---------------- Merge commit message: I forgot to define the function in the hh file. I also updated the function so that it could successfully handle the pdb name and pdb internal comment data variables (which are used within this function and need to be passed to later functions)

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• build.ninja_debug
• linux.clang.build.release
• linux.gcc.build.release
• static

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←54e452375f36602198245667b225ab8aa65ecb45 Updated Ligand Motifs Code ---------------- Merge commit message: large overhaul, moving the placement scoring into its own function as score_placed_ligands(). The function reads in the minipose and a copt of the original pose to help revert the working_pose pointer (to avoid movers affecting future placements). Turned score cutoff variables into class variables so that they don't have to be passed into the scoring function.

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• build.ninja_debug
• linux.clang.build.release
• linux.gcc.build.release
• static
• beautification
• serialization 「1」
• integration.release_debug
• performance
• profile
• linux.clang.score
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• linux.gcc.unit

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←5b9801ae8dbc644be8a91334d2bdc2570e7203ec Updated Ligand Motifs Code ---------------- Merge commit message: I forgot to include ligresOP in the make_minipose function

• Summary
• beautification
• code_quality.merge_size
• integration.mpi 「23」
• integration.release_debug 「3」
• integration.tensorflow 「0」
• integration.thread 「0」
• integration.torch
• integration 「2」
• performance 「0」
• profile 「0」
• linux.clang.score 「0」
• linux.gcc.score 「0」
• mac.clang.score 「0」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←91cefde8067a59d64934500c41fe8cd3f6d09a1d Updated Ligand Motifs Code ---------------- Merge commit message: condensing minipose generation code into a function to help shorten/compartmentalize discover()

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• build.ninja_debug
• linux.clang.build.release
• linux.gcc.build.release

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←937b9e49a2963a2844b51cfda7c2512aaae07ed0 Updated Ligand Motifs Code ---------------- Merge commit message: adjusting named of tracers in code to put a period between LigandDiscoverySearch and the function that the tracer appears in (better for parsing)

• Summary
• integration.release_debug 「3」
• performance 「0」
• linux.clang.score 「0」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←23f69d87795a7ed91e90ea5c359ffa9882850be4 Updated Ligand Motifs Code ---------------- Merge commit message: getting rid of the print of discovery_positions_int in app because the debug compile does not like the ambiguity, and this print isn't critical, so it's best to just leave it out

• Summary
• beautification
• code_quality.merge_size
• integration.mpi 「23」
• integration.release_debug 「3」
• integration.tensorflow 「0」
• integration.thread 「0」
• integration.torch
• integration 「2」
• performance 「0」
• profile 「0」
• linux.clang.score 「0」
• linux.gcc.score 「0」
• mac.clang.score 「0」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←01b7b1388bbd4d1c8a205bdee79936cfb156f771 Updated Ligand Motifs Code ---------------- Merge commit message: fixing declaration of hash motif library function in hh

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mac.clang.build.debug
• build.ninja_debug

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←adce85f822bdd838f004f4b26b11f222164233aa Updated Ligand Motifs Code ---------------- Merge commit message: specifying source of atom_trios to be LigandDiscoverySearch::atom_trios. I also seem to have accidentally removed hash_motif_library_into_map from the hh file...

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mac.clang.build.debug
• build.header
• build.ninja_debug
• graphics
• linux.clang.build.release
• linux.gcc.build.release
• static
• mac.clang.build.release
• serialization 「2」
• integration.release_debug
• performance
• profile
• linux.clang.score
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• linux.gcc.unit
• mac.clang.unit
• windows.build.debug

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←b29fa7b474cb6dc09635976fddd51059dfa46d2a Updated Ligand Motifs Code ---------------- Merge commit message: fixing new function by having atom type set get passed in that it needs (better to pass the same one in once, than make a new one each time the function is called, because the function could be called a lot

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mac.clang.build.debug
• build.ninja_debug
• linux.clang.build.release
• linux.gcc.build.release
• static
• beautification
• serialization 「1」
• integration.release_debug
• integration.thread
• performance
• profile
• linux.clang.score
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• linux.gcc.unit

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←487dfb6bd18a691a0a090e8e650d8f2e7647f239 Updated Ligand Motifs Code ---------------- Merge commit message: Cleaning definition of ligand_atom_trios. Data type is now cleaned in a typedef (atom_trios), and derivation of trios is now moved to private function derive_adjacent_atoms_of_ligandy

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mac.clang.build.debug
• build.header
• build.ninja_debug
• graphics
• linux.clang.build.release
• linux.gcc.build.release
• static
• mac.clang.build.release
• beautification
• serialization 「2」
• integration.release_debug
• linux.clang.score
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• linux.gcc.unit
• windows.build.debug

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←07ad0db00d02ec9dd6810e8f55a60c6dd42d22f0 Updated Ligand Motifs Code ---------------- Merge commit message: adjusting usage of protein_discovery_locus input option to try to get it to pass correctly into ligand discovery search

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mpi
• mpi.serialization
• mac.clang.build.debug
• build.ninja_debug
• beautification
• integration.release_debug
• integration.thread
• integration.torch
• integration 「2」
• performance 「0」
• linux.clang.score 「0」
• mac.clang.score 「0」
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• linux.gcc.unit
• mac.clang.unit
• windows.build.debug

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←65c1a58b6cb3ad2533c41a37ad9dfa3a3a0bffdd Updated Ligand Motifs Code ---------------- Merge commit message: adding debug statement to help troubleshoot working_positions_ size

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mpi
• mpi.serialization
• mac.clang.build.debug
• build.ninja_debug
• beautification
• code_quality.merge_size
• integration.mpi
• integration.release_debug
• integration.thread
• integration 「2」
• performance 「0」
• linux.clang.score 「0」
• linux.gcc.score 「0」
• mac.clang.score 「0」
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• linux.gcc.unit
• mac.clang.unit
• windows.build.debug

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←9687a3877496ebc11f4b71e0e1fcae4f48ee97b8 Updated Ligand Motifs Code ---------------- Merge commit message: tryingto fix syntax for score function creation

• Summary
• beautification
• integration.mpi 「23」
• integration.release_debug 「3」
• integration.tensorflow 「0」
• integration.thread 「0」
• performance 「0」
• profile 「0」
• linux.clang.score 「0」
• linux.gcc.score 「0」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←bd4619871a985b2df6dfd53b709b4df068bab89a Updated Ligand Motifs Code ---------------- Merge commit message: moving initial seeding of class score functions to constructors. I also forgot to actually put in the call to setup_score_functions() in discover()

• Summary
• linux.clang.cxx11thread.serialization.python37.PyRosetta.unit
• mac.clang.python38.PyRosetta.unit
• linux.clang.build.debug
• linux.gcc.build.debug
• mpi
• mpi.serialization
• build.header
• build.ninja_debug
• linux.clang.build.release
• linux.gcc.build.release
• beautification
• code_quality.merge_size
• serialization 「1」
• integration.mpi
• integration.release_debug
• integration.tensorflow
• integration.thread
• integration.torch
• integration
• performance
• profile
• linux.clang.score
• linux.gcc.score
• mac.clang.score
• scripts.pyrosetta
• scripts.rosetta.parse
• scripts.rosetta.validate
• scripts.rosetta.verify
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• linux.gcc.unit
• mac.clang.unit

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