[cctbxbb] sginfo and sgtbx

[Pascal]

Le 15/10/2016 à 13:05, Luc Bourhis a écrit :
> Hi Pascal,
>
>> Also, anyone can confirm that sgtbx is tightly embedded is cctbx and 
>> cannot be used standalone?
>
> sgtbx can be used as a pure C++ library and as such it depends only on 
> a few parts of cctbx (Miller indices, unit cell, and a few 
> miscellaneous utilities: i.e. a very small fraction of the whole cctbx 
> module), and on a few parts of scitbx (arrays, integer matrix row 
> echelon reduction), and hashes from the Boost library. As a Python 
> library, the dependencies are more numerous.
It is still a fairly amount of dependencies.
>
> If you could tell us what is your ultimate goal, we could provide more 
> help.

Crystals is lacking the capability to get the Hall symbol and space 
group from symmetry operators. sginfo works fine but no longer 
maintained and I am wondering if a better solution exists.

Another concern when looking at cctbx is it is written in C++. It is 
really a hassle as I would need to write C wrapper that I could access 
in Fortran.

Pascal
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