[cctbxbb] Fast way to enable/disable individual scatterers in structure factor calculation

Jan Marten Simons marten at xtal.rwth-aachen.de
Fri Jun 29 02:47:19 PDT 2012


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


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