6 Mar
2021
6 Mar
'21
7:41 p.m.
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