[cctbxbb] using scatterer flags?

Jan Marten Simons marten at xtal.rwth-aachen.de
Mon Apr 15 10:40:50 PDT 2013

Am Montag 15 April 2013 18:33:00 schrieb Jan Marten Simons:
> Hi,
> while working on a really fast way to calculate the structure factors of a
> few millions of different modifications of a structure with only the
> selected scatterers contributing to f_calc ....


> (I think building a larger structure and working with
> selections might be faster than creating lots of different structures
> containing only the desired scatterers, but I might be wrong on this.)

I've found "flags" might be what I'm looking for. So if I could set the "use" 
flag for all scatterers at once and if it was taken into consideration during 
structure factor calculation then I think it would most likely be the fastest 
way to enable or disable the contribution of individual scatterers to the 
structure factors. Am I right on this and how would I best interface with the 
flags mechanism (from python)?



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