[cctbxbb] Missing gaussians for some ions?

Jan Marten Simons marten at xtal.rwth-aachen.de
Thu Dec 23 08:06:31 PST 2010

Am Donnerstag 23 Dezember 2010 15:24:50 schrieb Jan Marten Simons:
> According to documentation there's only
(correction, as I was looking at cctbx.neutron.structure and for xray it is:)
structure_factors(self, anomalous_flag=None, d_min=None, algorithm=None, 
cos_sin_table=False, quality_factor=None, u_base=None, b_base=None, 
wing_cutoff=None), and
> f_calc = structure.structure_factors(d_min=1.0, exact=False).f_calc()
> yields a "TypeError: structure_factors() got an unexpected keyword argument
> 'exact'"
Where can I find documentation (like possible values etc.) on the other 
parameters? [1] is not verbose enough on those.
Do I have to edit/patch cctbx/xray/structure.py: to achieve the desired
behaviour (using plain atomic form factors) or is there a better way? (Imho 
best way would be to have an optional parameters for this if there is not 
already one in structure.structure_factors().f_calc().)
[1] http://cctbx.sourceforge.net/current/python/cctbx.xray.structure.html

With regards,
  Dipl. Pyhs.
   Jan M. Simons
 Institute of Crystallography
 RWTH Aachen University

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