leonarski_fandClaude Opus 5
232fd649ae
The file exists for fragment screening, and the tools it is meant to feed take a PDB: PanDDA's per-dataset input is <name>.pdb beside <name>.mtz, and dimple produces that same pair. Writing only mmCIF left the one consumer the file was for unable to read it. Same coordinates, same frame, both formats. gemmi::write_pdb was already linked - to_mmcif.cpp needs use_hetatm out of to_pdb.cpp - so this costs a call and no dependency. A PDB cannot express every cell, so it is written where it can be and skipped with a line saying so where it cannot; the mmCIF is unconditional. Measured on one rotation run: <prefix>_model.pdb and <prefix>_model.cif carry the same 1156 atoms, and both read back with the space group and cell of the .mtz beside them. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Jungfraujoch
Application to receive data from the PSI JUNGFRAU and EIGER detectors.
All documentation is now placed in docs/ subdirectory and for the current version hosted on Jungfraujoch Read The Docs page.