[cctbxbb] 26-fold symm expansion of asu?

Pavel Afonine pafonine at lbl.gov
Tue Jul 22 18:58:32 PDT 2014

Hi Alastair,

I think I can write a piece of code using cctbx that would do what you 
want and probably that would be what you call "slow". Could you please 
explain some more what it is for and why, and may be give some context? 
Perhaps that helps me to see if we have something similar already 

For instance we have very efficient code that computes maps in ASU, and 
also that expands map in ASU into the whole P1 box. This is something 
Marat wrote recently and is very efficient. May be you can reuse that or 
at least harvest ideas?

I'm copying to Marat in case he has comments.


On 7/21/14, 2:14 PM, Alastair Fyfe wrote:
> Hi,
> I'd be grateful for any pointers to clipper or cctbx code that 
> addresses the following: given a "brick" of map grid coordinates that 
> enclose the asu, obtain the 26 symmetry-related "bricks" which contact 
> it. Calculating this by successively generating symmetry mates and 
> testing seems slow; I was wondering whether there was a better way.
> thank you,
> Alastair Fyfe
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