1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287
|
Version 9.0.5
- Added exists to compound_factory
- Added sub_matrix, fix and extend determinant calculation
- Added yet another structure::create_non_poly
Version 9.0.4
- Fix various stopping and reconstruction errors
Version 9.0.3
- Reconstruction fixed when some entity ids are missing
Version 9.0.2
- Fix code that reconstructs sequences, could throw a map::at
- Many optimisations in validation and reconstruction code.
Version 9.0.1
- Use pcre2 from pkg-config if available, if not
build a version from the original code.
Version 9.0.0
- Rename fields of cif::mm::polymer to match the naming
in mmcif_pdbx.dic. Also, related, fix building mm::structure
using the correct mapping between atom_site and residues.
- _atom_site.auth_alt_id does not exist, it should be
_atom_site.pdbx_auth_alt_id of course.
- Added a more lightweight fixup for mmcif_pdbx files
that lack certain categories.
Version 8.0.1
- Fix cif::mm::structure::cleanup_empty_categories, removed too much
- Add default value for B_iso_or_equiv in residue::create_new_atom
- Reconstruct some branch records in bare pdbx files
- Fix parsing PDB files (bug due to missing validator in dest. cat.)
- Do not fail conversion of PDB files when compound info is missing
Version 8.0.0
- A dictionary is for a datablock and a file can have
datablocks with differing dictionaries.
Version 7.0.10
- Deal with missing _entity.type in reconstructing mmCIF files
- Replace code creating quaternions from rotation matrices
that might sometimes give incorrect results. Or at least,
the test code failed on this particular kind of code. Sometimes.
- Fix reconstruction to build pdbx_nonpoly_scheme
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
|