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

[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 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.)

Cheers,

Jan