[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:
> 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)?
More information about the cctbxbb