Hi Tuukka, On Sun, Apr 15, 2012 at 1:58 PM, Tuukka Verho <[email protected]> wrote: > Hi Dave, > > Your algorithm for finding the shortest bond vector doesn't work right for > unit > cells with angles other than 90deg.
You're right! I saw that method in a patch that went into openbabel and thought it was clever -- mapping the end position into a Wigner-Seitz cell around the start position is far less expensive than checking 27 images explicitly. But yes, this will only work for cubic lattices. Thanks for catching that -- I'll patch up OpenBabel with a more reliable method, too. > I changed it to something that should > yield correct results but I can't compile it because I get: > > /home/tuukka/code/dlonie/libavogadro/src/engines/bsdyengine.cpp:35:34: fatal > error: avogadro/obeigenconv.h: No such file or directory Oops -- This branch does depends on this old patch on gerrit: http://review.source.kitware.com/#/c/4238/ Maybe one of the other core devs will find some time to review the backlog of patches soon? For now, just copying the obeigenconv.h header from libavogadro/src/extensions/crystallography to some place that bsdyengine.cpp can find it will let the code compile. I had a stale copy in my working tree, so I hadn't noticed it missing from the patch ;-) > However I made a patch of my changes, you can see if it compiles. Thanks -- I tweaked it a little to make it a bit more efficient and use Eigen vectors/matrices instead of OB's linear algebra implementation. I've put the new version up on github. Dave ------------------------------------------------------------------------------ For Developers, A Lot Can Happen In A Second. Boundary is the first to Know...and Tell You. Monitor Your Applications in Ultra-Fine Resolution. Try it FREE! http://p.sf.net/sfu/Boundary-d2dvs2 _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
