[cctbxbb] Missing gaussians for some ions?

Ralf W. Grosse-Kunstleve rwgk at yahoo.com
Thu Dec 23 08:06:00 PST 2010

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.)


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