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changelog
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Version 7.0.9
- Using cif::file::load_dictionary it is now possible to
load a dictionary along with its extensions in one go.
E.g. file.load_dictionary("mmcif_pdbx;dssp-extension")
- Fix in compound factory to avoid errors with lower case
compound id's
- Fix sac_parser's index to be case insensitive
Version 7.0.8
- Fix PDB Remark 3 parser
- Added three way comparison for point
Version 7.0.7
- Set CIFPP_DATA_DIR on target cifpp for use in projects that include
libcifpp directly
Version 7.0.6
- Fix linking to std::atomic
Version 7.0.5
- Fix case where category index was not updated for updated value
Version 7.0.4
- Do not install headers and library in case we're not the top project
Version 7.0.3
- Fix installation, write exports.hpp again
Version 7.0.2
- Fix in testing error_code results.
Version 7.0.1
- Various reconstruction fixes
- category order in output fixed
- better implementation of constructors for file, datablock and category
- small optimisation in iterator
Version 7.0.0
- Renaming many methods and parameters to be more
consistent with the mmCIF dictionaries.
(Most notably, item used to be called column or
tag sometimes).
- validation_error is now a std::system_error error
value. The exception is gone.
- Added repairSequenceInfo to repair invalid files
Version 6.1.0
- Add formula weight to entity in pdb2cif
- Change order of categories inside a datablock to match order in file
- Change default order to write out categories in a file based on
parent/child relationship
- Added validate_pdbx and recover_pdbx
- Fixed a serious bug in category_index when moving categories
Version 6.0.0
- Drop the use of CCP4's monomer library for compound information
Version 5.2.5
- Correctly import the Eigen3 library
Version 5.2.4
- Changes required to build on Windows
Version 5.2.3
- New constructors for cif::item, one taking std::optional values
and another taking only a name resulting in a value '.' (i.e. inapplicable).
- added cif::cell::get_volume
Version 5.2.2
- Remove dependency on Eigen3 for users of libcifpp
- Fix typos in documentation
- Do not build latex files in documentation
- Fixed conversion from string to integer, would fail on +2 e.g.
- sqrt is not constexpr, thus kGoldenRatio should be const, not constexpr
Version 5.2.1
- New versionstring module
- small fixes for generating documentation
- correctly setting SONAME
Version 5.2.0
- With lots of documentation
- Refactored coloured text output
- Removed the subdirectory cif++/pdb, there now is a single
header file pdb.hpp for I/O of legacy PDB files.
Version 5.1.3
- Dropped pkgconfig support
Version 5.1.2
- New version string code
- Added check for Eigen3 in cifppConfig.cmake
Version 5.1.1
- Added missing include <compare> in symmetry.hpp
- Added empty() to matrix
- Fix for parsing legacy PDB files with a last line that does
not end with a new line character.
Version 5.1
- New parser, optimised for speed
- Fix in unique ID generator
Version 5.0.10
- Fix in progress_bar, was using too much CPU
- Optimised mmCIF parser
Version 5.0.9
- Fix in dihedral angle calculations
- Added create_water to model
- Writing twin domain info in PDB files and more PDB fixes
- remove_atom improved (remove struct_conn records)
- Added a specialisation for category::find1<std::optional>
- fix memory leak in category
Version 5.0.8
- implemented find_first, find_min, find_max and count in category
- find1 now throws an exception if condition does not not exactly match one row
- Change in writing out PDB files, now looking up the original auth_seq_num
via the pdbx_xxx_scheme categories based on the atom_site.auth_seq_num ->
pdbx_xxx_scheme.pdb_seq_num relationship.
- fix memory leak in category
Version 5.0.7.1
- Use the implementation from zeep for std::experimental::is_detected
Version 5.0.7
- Reintroduce exports file. For DLL's
Version 5.0.6
- Fix file::contains, using iequals
- Fix is_cis
Version 5.0.5
- Fix code to work on 32 bit machines
Version 5.0.4
- Revert removal of CIFPP_SHARE_DIR export
Version 5.0.3
- Fix installation of libcifpp into the correct locations
Version 5.0.2
- Fix export of CISPEP records in PDB format
- Better support for exporting package_source
Version 5.0.1
- Fix loading dictionaries
- Support for cifv1.0 files
Version 5.0.0
- Total rewrite of cif part
- Removed DSSP code, moved into dssp project itself
Version 4.2.1
- Improved REMARK 3 parser (for TLS in large molecules)
Version 4.2.0
- Yet another rewrite of resource loading
Version 4.1.1
- Fall back to zero charge for scattering factors if the atom
was not found in the table.
- Improve code to locate resources, failing less.
Version 4.1.0
- Some interface changes for mmcif::Atom
Version 4.0.1
- Added a bunch of const methods to Datablock and Category.
- Changed PDB writing interface to accept Datablock instead of File.
Version 4.0.0
- getResidue in mmcif::Structure now requires both a
sequence ID and an auth sequence ID. As a result the code was cleaned
up considerably.
Version 3.0.5
- mmcif::Structure redesign. It is now a wrapper around a cif::Datablock.
Version 3.0.4
- Fix in mmCIF parser, now correctly handles the unquoted
string ??
Version 3.0.3
- Better configuration checks, for atomic e.g.
- Fixed a problem introduced in refactoring mmcif::Atom
- Version string creation
Version 3.0.2
- refactored mmcif::Atom for performance reasons
Version 3.0.1
- Fixed processing of proline restraints file from CCP4, proline
is a peptide, really.
- Added code to facilitate DSSP
Version 3.0.0
- Replaced many strings in the API with string_view for
performance reasons.
- Upgraded mmcif::Structure
- various other small fixes
Version 2.0.5
- Backporting updated CMakeLists.txt file
Version 2.0.4
- Reverted a too strict test when reading cif files.
Version 2.0.3
- Fixed reading mmCIF files where model numbers are used and
model number 1 is missing.
Version 2.0.2
- Added configuration flag to disable downloading CCD data during build
Note that there are now two flags for CCD data:
DOWNLOAD_CCD to enable downloading during build
INSTALL_UPDATE_SCRIPT to install an update mechanism for this file
- Updated unit tests to work even if no CCD data is available
Version 2.0.1
- Fixed the generator for the symmetry operator table
Version 2.0.0
- New API interface for accessing query results
- Removed bzip2 support
- improved makefiles
Version 1.1.1
- Now with full support for MS Windows
Version 1.1.0
- Changed from GNU configure to CMake.
- Loading compound information from CCD file
Version 1.0.1
- Changed the way resources are looked up, local dir first,
then /var/cache and finally compiled in resources (with mrc).
Version 1.0.0
- First public release