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 sginfo works fine but no longer maintained and I am wondering if a better solution exists.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