search

ExcitedStates / qfit-3.0

qFit: Automated and unbiased multi-conformer models from X-ray and EM maps.
MIT License
35 stars 11 forks source link

CCTBX Conversion: Read in MTZ and CCP4/MRC Maps #202

Open stephaniewankowicz opened 2 years ago

stephaniewankowicz commented 2 years ago

Change the reading of maps from qFit infrastructure to CCTBX.

The two main functions to be converted are: fromfile() canonical_unit_cell()

This will include storing information about the spacegroup, unit cell, origin, voxel spacing, resolution, and grid parameters. The majority of this functionality is in the script volume.py and functions called within.

The output of this conversion should still be an xmap object as this is used in the rest of qFit.

These changes will need to be applied to the following qFit input functions: -qFit_protein.py -qFit_residue.py -qFit_ligand.py

natechols commented 2 years ago

I think I need more examples of this - my code works fine with synthetic test cases but these are all maps generated by CCTBX.