Thanks for your replies. I found a way to evaluate the informations given by the direct_space_asu().facets. This is rather slow, but since I am doing some prototyping at the moment I don't care about speed to much right now. Thanks again! Regards Philipp Ralf W. Grosse-Kunstleve schrieb:

Hi Phillip,

Could you give a brief overview of what you want to do? There are many ways of handling the contiguous asu information, but how much effort a particular approach is worth highly depends on the application. E.g. it is important to understand how important runtime performance is vs. memory use vs. developer time. Note that the contiguous asymmetric units are fully defined in the cctbx.sgtbx.direct_space_asu module (this is behind the asu gallery Peter pointed out). However, the full information for handling all conditions on the facets, edges and vertices is only available in Python. For processing maps this is likely to be too slow, unless you really don't care about runtime. In C++, the contiguous asymmetric units are only used as volumes: cctbx/crystal/direct_space_asu.h, classes float_cut_plane and float_asu, which duplicate some of the Python code. It is not a severe duplication since the facet/edge/vertex conditions are meaningless when working with floating-point numbers and can therefore be dropped. When dealing with grid points in maps you need those conditions somehow, either from some sort of reference table as we have in Python, or by looping over the symmetry operations. Handling the full conditions in C++ would be quite a bit of work, I think. It would be cool to have in general, but so far I didn't have an application important enough to justify the effort.

Ralf

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