<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:courier,monaco,monospace,sans-serif;font-size:12pt">Hi Phillip,<br><br>Could you give a brief overview of what you want to do?<br>There are many ways of handling the contiguous asu information, but<br>how much effort a particular approach is worth highly depends on<br>the application. E.g. it is important to understand how important<br>runtime performance is vs. memory use vs. developer time.<br>Note that the contiguous asymmetric units are fully defined in the<br>cctbx.sgtbx.direct_space_asu module (this is behind the asu gallery<br>Peter pointed out). However, the full information for handling all<br>conditions on the facets, edges and vertices is only available in<br>Python. For processing maps this is likely to be too slow, unless you<br>really don't care about runtime.<br>In C++, the contiguous asymmetric units are only used as<br>volumes:
cctbx/crystal/direct_space_asu.h, classes float_cut_plane<br>and float_asu, which duplicate some of the Python code. It is not<br>a severe duplication since the facet/edge/vertex conditions are<br>meaningless when working with floating-point numbers and can therefore<br>be dropped. When dealing with grid points in maps you need those<br>conditions somehow, either from some sort of reference table as<br>we have in Python, or by looping over the symmetry operations.<br>Handling the full conditions in C++ would be quite a bit of work,<br>I think. It would be cool to have in general, but so far I didn't<br>have an application important enough to justify the effort.<br><br>Ralf<br><br></div><br>
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