Would it be the case that it is necessary first to assign atom_curves.bcr_approx to the xray_structure.scattering_type_registry() for producing a real space Fcalc map using atomic density profiles at finite resolution? Robert robert＠oeffner.net wrote:
I came across this article https://doi.org/10.1107/S160057672201144X. Although I have yet to read it in details I wonder if the CCTBX can Fcalc maps at finite resolution, i.e. not using Gaussian atomic density profiles. It looks like the function in cctbx.maptbx.atom_curves.bcr_approx(...) is suited to do so. If so, how would I use this for generating a real space map as in https://cci.lbl.gov/docs/cctbx/script_1/#create-a-map-from-a-pdb-file but now using atomic density profiles at finite resolution?
Many thanks,
Robert