[phenixbb] app which can calculate the number of reflections for a given unit cell, spacegroup, resolution?

[Pavel Afonine]

Hi Georg,

here is a simple example in Python using CCTBX. Works for all known 
space groups, any unit cell (compatible with the space group), any 
resolution. To run

cctbx.python run.py

and it outputs

Unit cell: (10, 20, 30, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Resolution range: (10.0, 2.0123354127166126)
Number of reflections: 756

It can be simplified/generalized in many ways as desired!

With some basic knowledge of GUI programming, I guess it can be easily 
turned into something friendly for non-command line users.

Also have a look here:

http://cci.lbl.gov/cctbx/

Lot's of different stuff to explore crystallography.

Pavel


On 4/13/20 14:08, Georg Mlynek wrote:
> Dear Scientific community, I am looking for an app which can calculate 
> the number of reflections for a given unit cell, spacegroup, resolution.
>
> Preferred would be a graphical output too. The program XRayView 
> http://www.phillipslab.org/downloads
>
> comes very close what I imagine but it is not possible to select a 
> spacegroup.
>
> It would like to use it for teaching parts of practical part during 
> lockdown.
>
> Many thanks, br Georg.
>
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