Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←1a8151f9bc38292affca6221187804e482d006b4 Updated Ligand Motifs Code ---------------- Merge commit message: adjusting usage of making the proteingrids to be usable syntax (need to confirm this works)

• 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
• windows.build.debug

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←6bc7f9360d30a68720b20ebd7647a0fd7dd33179 Updated Ligand Motifs Code ---------------- Merge commit message: adding ProteinGridOP to the forward types of ProteinGrid

• Summary
• mac.clang.python38.PyRosetta.unit
• ubuntu.clang.cxx11thread.serialization.python38.PyRosetta.unit
• linux.clang.build.debug
• mpi
• mpi.serialization
• mac.clang.build.debug
• build.ninja_debug
• linux.clang.build.release
• beautification
• code_quality.merge_size
• serialization 「1」
• integration.mpi
• integration.release_debug
• 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

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←b424024a00007f5ad6519a8c8b3d5a3ba8a6d996 Updated Ligand Motifs Code ---------------- Merge commit message: substantial update to integrate the usage of the proteingrid into liganddiscoverysearch. Also added getting functions for getting the fullness ratios from the protein_grid. Also cleaned some options out of options_rosetta that are now depreceted

• 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
• performance
• 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: 74f819c4dd58142810833fb8e63211f2974ee342←2aeefb106358422b7a311b0b0b737913acfc9719 Updated Ligand Motifs Code ---------------- Merge commit message: updating the clone function so that it copies all variables

• Summary
• beautification
• code_quality.merge_size
• integration.mpi 「23」
• integration.release_debug 「6」
• integration.tensorflow 「1」
• integration 「5」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←951afc98c3d7f9c6e02db57c33d6399f2fa805f6 Updated Ligand Motifs Code ---------------- Merge commit message: completing the functionality for the export function, including writing the base 10 to base 62 conversion for atom naming

• Summary
• mac.clang.python38.PyRosetta.unit
• ubuntu.clang.cxx11thread.serialization.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
• graphics
• 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.tensorflow
• integration.thread
• integration
• linux.clang.score
• linux.gcc.score
• mac.clang.score
• scripts.pyrosetta
• scripts.rosetta.parse
• scripts.rosetta.verify
• 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: 74f819c4dd58142810833fb8e63211f2974ee342←7e78d4f54484f1785da21fbfd8647619003c946b Updated Ligand Motifs Code ---------------- Merge commit message: fixing variable usage and scope of export matrix to pose function

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mpi
• mpi.serialization
• build.ninja_debug
• beautification
• code_quality.merge_size
• integration.mpi 「23」
• integration.release_debug 「6」
• integration.tensorflow
• integration.thread
• 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: 74f819c4dd58142810833fb8e63211f2974ee342←7b52f25aa5ec417b4f26bf0f0205a3bccd1854ee Updated Ligand Motifs Code ---------------- Merge commit message: addressing additional compiler errors

• 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
• integration.release_debug
• performance
• linux.clang.score
• linux.clang.unit

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←50e4c9506f4de9c47c889ce37b2a6ac8286bfa10 Updated Ligand Motifs Code ---------------- Merge commit message: fixing a few issues with a missing semicolon, bad namespace for options, missing includes, and trying to make sure that member variables are initialized correctly

• 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
• 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: 74f819c4dd58142810833fb8e63211f2974ee342←5cc64a5558f31e8bd3c605c36aa5752e575c9771 Updated Ligand Motifs Code ---------------- Merge commit message: adding substantial progress on writing the functions for the space fill and clash check analyses, along with setting up functionality for the output of matrices. Also adjusted the initialization of member variables to be performed in an initialization function that is called at the start of constructors (besides the copy constructor). Also preparing a new options space for protein_grid, and preparing to move the options for defining how to print the matrix to pdb in this new space

• Summary
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mpi
• mac.clang.build.debug
• build.header
• build.ninja_debug
• linux.clang.build.release
• linux.gcc.build.release
• static
• mac.clang.build.release
• beautification
• serialization 「2」
• integration.release_debug
• integration.thread
• performance
• profile
• 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: 74f819c4dd58142810833fb8e63211f2974ee342←a01ad6942b744cd92a9539b162c7194bfa9e1b14 Updated Ligand Motifs Code ---------------- Merge commit message: wrote initial version of the project lj function. Also added additional variables functions that better support the sub area, and set up functions for clash check and matrix print

• Summary
• mac.clang.python38.PyRosetta.unit
• ubuntu.clang.cxx11thread.serialization.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
• graphics
• 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.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
• windows.build.debug
• windows.build.release

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←fb0e2b95ee5a308dca2cf983eb63ecba80b4fc86 Updated Ligand Motifs Code ---------------- Merge commit message: adding functions that turn off the lj radius usage

• Summary
• beautification
• code_quality.merge_size
• integration.mpi 「23」
• integration.release_debug 「5」
• integration 「5」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←865c55715b6e3db6bcecf81089c2dda0fb84e95a Updated Ligand Motifs Code ---------------- Merge commit message: modifying warning print of vectors recognized as too small

• Summary
• beautification
• code_quality.merge_size
• integration.mpi 「23」
• integration.release_debug 「5」
• integration 「6」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←7dadd412d814467e5ac4e4891dde6613223fc900 Updated Ligand Motifs Code ---------------- Merge commit message: adding additional logic for turning the sub areas on and off, as well as determining if a coordinate in the proteinmatrix is within the sub area

• Summary
• linux.clang.build.debug
• windows.build.debug

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←34d918bae93043b95ba240e0e79ab7542e92c3f0 Updated Ligand Motifs Code ---------------- Merge commit message: debugging and removing old code

• Summary
• mac.clang.build.debug
• integration 「6」
• mac.clang.unit
• windows.build.debug

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←65245891bb435e2182ac2614ef815b5c484f14df Updated Ligand Motifs Code ---------------- Merge commit message: fixing issue where wrong (old) variables were used in defining xyz_bound_

• Summary
• code_quality.merge_size
• integration.mpi 「24」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←9c879e239dfa84153dcde0a7611e7778aa27a1ed Updated Ligand Motifs Code ---------------- Merge commit message: adding the protein grid to the protocols src settings

• Summary

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