[phenixbb] Selecting ellipsoid of data

Frank von Delft frank.vondelft at sgc.ox.ac.uk
Wed Jul 14 23:15:58 PDT 2010

Hi Ralf

Yeah, I figured.  So if I want to use cctbx, where do I start?  Just a 
pointer to a) package and b) function where I'll see the syntax.

So equation for ellipsoid is x^2/a^2 + y^2/b^2 + z^2/c^2  = 1;  so I 
imagine I take each reflection, convert each of h,k,l to 1/reso, and 
with a = 1/res(a*), I just check whether the above is < 1.

The main thing I still need is to convert h,k,l into orthogonal 
coordinates.... or do I?  I suppose I don't, as what I care for is not 
whether it's "really" an ellipsoid, only whether it cuts through miller 
index space anisotropically.

Hmmmm... I may be able to do it in sftools;  but if you can in <1minute 
give me a link to where to look to get started in cctbx, that would be 

(Thanks for listening :)

> Hi Frank,
>> Hi, is there a tool in phenix that allows me to select an ellipsoid of
>> data -- specified e.g. by the highest resolutions in three reciprocal
>> lattice directions.  (Yes, I'm playing with anisotropy, "playing" being
>> the operative word.)
> I'm not aware of such a tool.
> Ralf
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