[cctbxbb] structure.replace_sites_... vs. structure.set_sites_...

Jan Marten Simons marten at xtal.rwth-aachen.de
Mon Apr 15 09:33:00 PDT 2013


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 came across this:

Why are there two methods for changing the sites_(cart/frac) of the scatterers 
doing quite different things?

set_sites_... seems to simply update the corresponding site information of the 
scatterer, while replace_sites_... seems to create a copy of the structure. Is 
this the only difference there is?

Also If anybody got a nice idea for my original problem, I'm also very much 
interested. (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.)



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