Releases: cctbx/cctbx_project
Releases · cctbx/cctbx_project
2023.1
- Enable rounding of occupancies so that the sum is equal to 1
- New tool to validate torsions
- Bug fixes and improvements to cctbx.HKLviewer
2022.12
- New code for fitting histidine
- DataManager can map scattering table types to data types
2022.11
- Improved occupancy handling of multiple conformations so that the sum does not exceed 1
- Improvements to reduce2 and probe2 tools for MolProbity
2022.10
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Added array selection via data labels to CCTBXParser
- Match partial labels to full labels in data file
- Combine multiple label selections via the command line
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Allow mosaic buil solvent model to have initial values
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Fix bug where atoms may be missing in a super-sphere
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Bug fixes and improvements to cctbx.HKLviewer
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Switch to using libsvm-official for Python interface from libsvm
2022.9
- Improvements to cctbx.HKLviewer for viewing output from xtriage or xtricorder
- Improve stability of prepare_map_for_docking
- DataManager models can now have multiple types (e.g. x-ray, neutron, etc.)
- Fix any_reflection_file_reader when reading "hklf+ins/res" (#787)
- Fix binary and source installers when /usr/bin/python is not available (#788)
2022.8
- Update to handle new PAE format from AlphaFold
- CCTBXParser can parse DataManager PHIL parameters and provide more information about ambiguous parameters
- Initial support for density dependent restraints
- Bug fixes and updates for cctbx.HKLviewer
2022.7
- Clean up multiple mmtbx tests
- Updated to RCSB API v2 for accessing data
2022.6
- Added --dry-run flag to CCTBXParser to validate inputs
- Bug fixes for cctbx.HKLviewer
- Updates to reduce2 and probe2
- Updates to restraints based on quantum mechanics
2022.5
- Added function to return fmodel object in DataManager
- Added options for cubic box and soft masking to resolve_cryo_em
- Updates to tool for preparing maps for docking
- More improvements to cctbx.HKLviewer
2022.4
- Added option to keep unmerged data in DataManager
- Bug fixes for cctbx.HKLviewer
- Improvements to finding water in maps
