[cctbxbb] Generate mtz from pdb
Pavel Afonine
pafonine at lbl.gov
Sat Mar 6 11:41:04 PST 2021
Hello AC,
> Is it possible to generate an .mtz FFT file from a .pdb file in cctbx?
MTZ and PDB are file formats and FFT is not a file format converter. So
my reply below is based on guesses re what you were really asking.
I'm guessing you want to calculate a Fourier map of given resolution
from an atomic model. The lowest level you can do this in cctbx is:
fcalc = xray_structure.structure_factors(d_min=2.4).f_calc()
If this is too obscure, the end-used implementation of the same is
phenix.fmodel; looking at the implementation (which is purely
cctbx-based despite 'phenix' in the tool name) should give you enough
pointers!
Good luck!
Pavel
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