Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←d2af695de06e5df30235cf0301b8f61d69bebec5 Updated Ligand Motifs Code ---------------- Merge commit message: adjusted another for loop and revered loop that used binding_pocket_dimensions vector as that may be a tricky fix

• Summary
• integration.release_debug 「3」
• linux.clang.score 「0」
• windows.build.debug

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←5dd8ff7d317ee1992b00014f35d28a9f29b12ce9 Updated Ligand Motifs Code ---------------- Merge commit message: converting some for loops that iterate over .size() indexing to beign range based. Making a checkpoint here to make sure I didn't break anything, and will convert more

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• mac.clang.build.debug
• build.ninja_debug
• graphics
• linux.clang.build.release
• linux.gcc.build.release
• static
• mac.clang.build.release
• windows.build.debug
• windows.build.release

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←c748cec9d3781a8cb2c3d88c8c9f078360f9201e Updated Ligand Motifs Code ---------------- Merge commit message: changing working_positinos iteration loop to be range based instead of iterative by index

• Summary
• beautification
• integration.mpi 「23」
• integration.thread 「0」
• performance 「0」
• profile 「0」
• linux.clang.score 「0」
• linux.gcc.score 「0」
• windows.build.debug

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←aa64dd54254a6b2c0d5731aa4f2a2036760b2bda Updated Ligand Motifs Code ---------------- Merge commit message: fixing syntax for calling SpaceFillMatrix as return type in space_fill_analysis()

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

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←832b19f11f6105111ad9b3a1204aceedb71b01b1 Updated Ligand Motifs Code ---------------- Merge commit message: using typedef to create simplified shorthand for space fill matrices and clash matrices. Made sure to change all instances of these matrix declarations to the new typedef types. Opting to not make a new class, as I am not sure how useful these will be beyond the scope of this script (especially space fill, due to specificities with int values)

• 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
• profile
• linux.clang.score
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• windows.build.debug

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

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