-
- Downloads
branch link refactor
Make sure that the mmcif info object has all branch link info, also the ones connecting atoms that are not resolved in the structure. In general, this commit avoids that there is explicit reference to the underlying structure in the info object, i.e. no actual AtomHandle objects are stored in there just the raw info from the mmcif file. Building the connectivity is delegated to MMCifReader.Parse
Showing
- modules/io/pymod/__init__.py 1 addition, 2 deletionsmodules/io/pymod/__init__.py
- modules/io/pymod/export_mmcif_io.cc 8 additions, 19 deletionsmodules/io/pymod/export_mmcif_io.cc
- modules/io/src/mol/entity_io_mmcif_handler.cc 4 additions, 14 deletionsmodules/io/src/mol/entity_io_mmcif_handler.cc
- modules/io/src/mol/mmcif_info.cc 12 additions, 69 deletionsmodules/io/src/mol/mmcif_info.cc
- modules/io/src/mol/mmcif_info.hh 24 additions, 45 deletionsmodules/io/src/mol/mmcif_info.hh
- modules/io/src/mol/mmcif_reader.cc 14 additions, 4 deletionsmodules/io/src/mol/mmcif_reader.cc
- modules/io/tests/test_io_mmcif.py 56 additions, 45 deletionsmodules/io/tests/test_io_mmcif.py
- modules/io/tests/test_mmcif_info.cc 33 additions, 71 deletionsmodules/io/tests/test_mmcif_info.cc
- modules/io/tests/testfiles/mmcif/154L.cif 3007 additions, 0 deletionsmodules/io/tests/testfiles/mmcif/154L.cif
Loading
Please register or sign in to comment