Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←5d68e7eebedc46d305ce643ed529d73a9aff7713 Updated Ligand Motifs Code ---------------- Merge commit message: adding additional print lines to trace, and I think there was missing code for recalculating the fill ratios at the end of the space fill analysis with the ligand

• Summary
• integration.release_debug 「6」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←d365496e7095d12b6edc1024fbfefe3f1eb99489 Updated Ligand Motifs Code ---------------- Merge commit message: potential fix for oversight in calculation of matrix fullness where there would be extra fullness increments on spaces that are occupied by the same atom (especially with space fill)

• Summary
• ubuntu.clang.cxx11thread.serialization.python38.PyRosetta.unit
• beautification
• code_quality.merge_size
• integration.mpi 「23」
• integration.release_debug 「6」
• integration 「5」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←164833f8c4a55c28f8281ff6d5e7151a6a8a2883 Updated Ligand Motifs Code ---------------- Merge commit message: fullness calculations are wonky, adding print statements at time of matrix print to determine what the fullness values truly are to start fixing

• Summary
• beautification
• integration.release_debug 「6」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←77853c079f71a3297328a94f0a6dfbc3b00af115 Updated Ligand Motifs Code ---------------- Merge commit message: moving call of define_sub_regions to after the protein_matrix is filled out, as this may fix the segfault

• Summary

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←3c196b10c7d00f7076287a68f5018d4981ff70ad Updated Ligand Motifs Code ---------------- Merge commit message: adding extra print to confirm the xyz_bound of the matrix and see if the sub area min and max are not properly inscribed within the main boundaries

• Summary
• integration.release_debug 「6」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←1addd284c38162ddbefa56a42641c9e12b449f8b Updated Ligand Motifs Code ---------------- Merge commit message: adjusting debug prints to cout so I can more easily print them out while I debug and can flag to remove the lines once fixed

• Summary
• integration.release_debug 「7」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←de9534a0a71f213bcba4b144ef6be941b3e6e441 Updated Ligand Motifs Code ---------------- Merge commit message: adding debug statements to figure out a setfault issue

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

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←9ef4a1785ed054950bb415f14a32483411cebb22 Updated Ligand Motifs Code ---------------- Merge commit message: removing extraneous copy of else statement that breaks things

• Summary
• beautification
• integration.release_debug 「6」

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

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