-
- Downloads
OMF: refactoring with breaking changes
- parameters for rotamers are derived from PDB structures by ourselves - removed LOSSY and INFER_POSITIONS options. User can now just give a max error and OMF will figure out by itself the best strategy. - Increased accuracy by storing angle differences in rotamer compression. That means: instead of blindly using the angles from the derived parameters, we sacrifice 4 bits to store differences to that optimal angle. - CANNOT LOAD OMF FILES FROM PREVIOUS VERSIONS ANYMORE
Showing
- modules/io/pymod/export_omf_io.cc 2 additions, 3 deletionsmodules/io/pymod/export_omf_io.cc
- modules/io/src/mol/omf.cc 661 additions, 254 deletionsmodules/io/src/mol/omf.cc
- modules/io/src/mol/omf.hh 11 additions, 9 deletionsmodules/io/src/mol/omf.hh
- modules/io/tests/test_io_omf.py 5 additions, 19 deletionsmodules/io/tests/test_io_omf.py
Loading
Please register or sign in to comment