Re: [cctbxbb] Missing gaussians for some ions?

Hi Jan,

So, do I have to edit/patch cctbx/xray/structure.py: to achieve the desired behaviour

Yes, just to test if it does what you need.

or is there a better way? (Imho best way would be to have more optional parameters for structure.structure_factors().f_calc().)

It would fit better to expose the "exact" setting as an optional parameter of xray.structure.scattering_type_registry(), under some more telling name, maybe "exact_table_lookup". The idea is that you call this method before doing any structure factor calculations if the settings need to be customized. The last explicit call determines the state of the registry. (I know this mechanism isn't obvious, but I was trying to avoid introducing even deeper object hierarchies.) Ralf