Dear all,
Late answer but yes, you can easily script HKL generation and single
crystal Fhkl in pyobjcryst from python.
See the example notebook on google colab:
https://colab.research.google.com/drive/1dGMPWJgfKrR7UYOnSyQtHuZDdVyUXcfx?usp=sharing
<https://colab.research.google.com/drive/1dGMPWJgfKrR7UYOnSyQtHuZDdVyUXcfx?usp=sharing>
(you need to log in and run all cells - first time is slow as it compiles
libobjcryst and pyobjcryst in the first cell).
And yes, pyobjcryst can also be used for powder diffraction, including
indexing and structure solution. See other example at:
https://colab.research.google.com/drive/1qVnqteKAp2GRMEYS8g4VX61DVCvOPzik?usp=sharing
<https://colab.research.google.com/drive/1qVnqteKAp2GRMEYS8g4VX61DVCvOPzik?usp=sharing>
There are more examples in the pyobjcryst sources from
https://github.com/diffpy/pyobjcryst <https://github.com/diffpy/pyobjcryst> (or
https://github.com/vincefn/pyobjcryst <https://github.com/vincefn/pyobjcryst>).
Best regards,
Vincent
> Le 18 juil. 2021 à 21:59, Simon Billinge <sb2...@columbia.edu
> <mailto:sb2...@columbia.edu>> a écrit :
>
> FOX can do this (http://fox.vincefn.net/Manual/Powder
> <http://fox.vincefn.net/Manual/Powder>) and ObjCryst, which is the engine
> beyond FOX, has python bindings (look for pyobjcryst).
>
> I am not sure if there is an example of how to use pyobjcryst to do this, or
> if it is even possible, but it seems as if it would be a good thing to look
> into. Vincent Favre-Nicolin would know if he is monitoring this list...
>
> S
>
> On Sun, Jul 18, 2021 at 3:45 PM JR <rohli...@fzu.cz <mailto:rohli...@fzu.cz>>
> wrote:
> Dear Martin,
>
> try CCTBX, https://cci.lbl.gov/cctbx_docs/ <https://cci.lbl.gov/cctbx_docs/>
>
> Jan
>
> Dne 18. 7. 2021 18:03 napsal uživatel "Etter, Martin" <martin.et...@desy.de
> <mailto:martin.et...@desy.de>>:
> Dear Colleagues,
>
> I am currently looking for a Python or C/C++ module or function which
> generates hkl reflections with the correct systematic absences by giving the
> space group number or symbol to it. Is anybody aware, if there are open
> source modules exisiting already, before I start to write it by myself?
> If not I would appreciate also, if there are hints on optimized code for this
> problem, as I would like to write a time-saving algorithm.
>
> With kind regards from Hamburg,
>
> Martin Etter
>
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> --
> Simon Billinge
> Professor, Columbia University
> Physicist, Brookhaven National Laboratory
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—
Vincent Favre-Nicolin
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