Feature format #126
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Feature format #126
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…IF files. This is an early stage, and currently only demonstrates that the package can be linked in and a file parsed. WIP
…er to fully interoperate with gemmi rather than hiding it in SireIO/PDBx. WIP
Have sorted the molecules by their entity type. WIP
This seems to work well. Now need to back-convert from sire to gemmi.
…ow need to actually create the gemmi::Structure from the System...
… gemmi or saving a pdbx file. Switched sire.load over to use cif for PDB codes if gemmi is supported. Also added support for the new PDB codes once they are available (automatically dropping back to the old codes for now)
… the way chains are handled
Added better tests that make sure a PDB and PDBx file give the same molecule (at least for the protein) Also check that conversion to and from gemmi gives the same number of atoms (more complex checks are difficult because of way chains and subchains are handled)
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…hen converting [ci skip]
the C++ library as it doesn't work on linux
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This is a WIP PR so that I can test if Gemmi will compile and work on all platforms.
No need to review.