Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←b4bfc35bc689cdce6adf08aa8d61ccb5d38c494e Updated Ligand Motifs Code ---------------- Merge commit message: Cleaning up removed code from updating to use code_to_6bit

• Summary
• build.header
• beautification
• code_quality.merge_size
• integration.mpi 「23」
• integration.release_debug 「3」
• integration.tensorflow 「0」
• integration.thread 「1」
• integration 「1」
• 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←dfdd2ab06cf5abb7de9f78241c6dc2493a0b08df Updated Ligand Motifs Code ---------------- Merge commit message: fixing type in cc file and removing commented code from hh file

• Summary
• beautification
• code_quality.merge_size
• integration.mpi 「23」
• integration.release_debug 「3」
• integration.tensorflow 「0」
• integration.thread 「0」
• integration.torch
• integration 「1」
• performance 「0」
• profile 「0」
• linux.clang.score 「0」
• linux.gcc.score 「0」
• mac.clang.score 「0」

removing old commented code that is not necessary to aid with cleanliness

• Summary

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←baee78082892d6cc8f6ff266e61096786611963a Updated Ligand Motifs Code ---------------- Merge commit message: removing old commented code that is not necessary to aid with cleanliness

• Summary
• beautification
• code_quality.merge_size
• integration.mpi 「23」
• integration.release_debug 「3」
• integration.tensorflow 「0」
• integration.thread 「0」
• integration.torch
• integration 「2」
• 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←6af7da9eb0047b60a811c88ea0d5ae385ab2a37e Updated Ligand Motifs Code ---------------- Merge commit message: attempt to correct syntax for creating the clone of the poses (clone makes a poseOP, not a pose)

• Summary
• beautification
• integration.mpi 「23」
• integration.release_debug 「3」
• 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←733cf60074d6e290f5025f2246fd37ae642506ba Updated Ligand Motifs Code ---------------- Merge commit message: fixing usage of clone function to be called before making a pointer of the original pose

• Summary
• mac.clang.python38.PyRosetta.unit
• 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
• mac.clang.build.release
• serialization 「1」
• integration.release_debug
• integration
• performance
• profile
• linux.clang.score
• mac.clang.score
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• mac.clang.unit

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←13858d401d629409aef43e327d3916d74d285e7f Updated Ligand Motifs Code ---------------- Merge commit message: changed all pose copy instances to copy while using the clone function

• Summary
• mac.clang.python38.PyRosetta.unit
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mpi
• mac.clang.build.debug
• build.ninja_debug
• linux.clang.build.release
• linux.gcc.build.release
• mac.clang.build.release
• beautification
• serialization 「1」
• integration.release_debug
• integration.thread
• integration
• performance
• profile
• linux.clang.score
• mac.clang.score
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• linux.gcc.unit
• mac.clang.unit

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←6e45b39e062dea6cc598e1ae941d5863837d1047 Updated Ligand Motifs Code ---------------- Merge commit message: fixing inconsistent const between cc and hh files

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

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←568ab3237a757d23e8a45972db9843d39ae135dd Updated Ligand Motifs Code ---------------- Merge commit message: declared variables as constant in function calls when called by reference and the values stay constant from that point down. I think I caught everything (beyond the ocmment example).

• Summary
• linux.clang.cxx11thread.serialization.python37.PyRosetta.unit
• mac.clang.python38.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
• mac.clang.build.release
• beautification
• code_quality.merge_size
• serialization 「1」
• integration.mpi
• integration.release_debug
• integration.tensorflow
• integration.thread
• 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
• windows.build.debug
• windows.build.release

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←84a96e930b5962e95efc2bfa3e8f1240158f7464 Updated Ligand Motifs Code ---------------- Merge commit message: forgot to declare the data type

• 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←2cf75d36bd9ebd8f67181b20f52590f01058936b Updated Ligand Motifs Code ---------------- Merge commit message: adding potential fix to iteratively add each value from the discovery positions vector from options into the vector in the code

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mac.clang.build.debug
• build.ninja_debug
• graphics
• linux.clang.build.release
• linux.gcc.build.release
• static
• mac.clang.build.release
• beautification
• serialization 「1」
• integration.release_debug
• integration.thread
• 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←117c5905cf75f824c61de90be84216622aa3bd40 Updated Ligand Motifs Code ---------------- Merge commit message: currently reverting the change in this script, because I can not find an elegant way to make the proposed fix. The input vector from options is of int type, and it in theory should be set to core::Size because the values here should not be negative. This means converting the input vector from int to unsigned int (Size), and that can not be performed directly. The current method does create an extra vector that is only used for the purpose of reading in. I could attempt an alternative solution, such as iterating over a loop from the input to add the values to the array.

• Summary

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←726b08681ae71fa0867e8f41bc1f717a4380653d Updated Ligand Motifs Code ---------------- Merge commit message: potential fix to casting issue where protein_discovery_locus argument vector has to convert to core::Size. This is accomplished in one line

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

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←17e27e098457c174c2c3d64ae4d759c05915af54 Updated Ligand Motifs Code ---------------- Merge commit message: removing extraneous parentheses

• Summary
• linux.clang.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mac.clang.build.debug
• build.ninja_debug
• linux.clang.build.release
• mac.clang.build.release
• integration.release_debug
• linux.clang.score
• linux.clang.unit

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←fe66a44c1679daf1bcde27cdba1245bcf3f4136b Updated Ligand Motifs Code ---------------- Merge commit message: addressing bad tracer name and removing a lot of unecessary commented code (leaving a little that could be useful)

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

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←c1c538d3aaac1f7b0105eb4b8064df8e56f681a4 Updated Ligand Motifs Code ---------------- Merge commit message: condensing declaration of discovery_position vector to be directly read in from the option (and cast to core::Size). Will confirm that this works

• Summary
• linux.clang.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mac.clang.build.debug
• build.header
• build.ninja_debug
• linux.clang.build.release
• serialization 「1」
• integration.release_debug
• performance
• linux.clang.score
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• windows.build.debug

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