Am Freitag 29 Juni 2012 10:27:19 schrieb Luc Bourhis:
Hi Jan,
I'm looking for a simple and fast way to set individual scatterers to be either included or excluded from structure factor calculation.
I recommend not to do that. Instead I would create a new instance of xray.structure with those scatterers you want, using the the methods xxx_selection and then the method select, and then use it for structure factor calculations.
I'm concerned about overhead here, as I'd like to quickly check a lot (some millions) of different variations of a basically identical structure against a set of given f_obs. I only need to calculate f_calc once for each of the slightly modified structures. So I think simply masking one or some of the scatterers instead of creating a new (copy of the) structure would save a huge ammount of cpu time. Cheers, Jan