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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 ....
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(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)? Cheers, Jan