On Monday 10 of February 2014 11:41:40 Geoffrey Hutchison wrote: > I'm not quite sure I understand your > comment with the code review. Could you explain that — there's still an > underlying bug?
If you're referring to the comments I posted on gerrit, it wasn't really a bug. My structure was not specified to the precision required by fillUnitCell. It can be avoided by symmetrizing the cell first. For the cases where the cell is both imprecise and incomplete, I pushed [1] which also removes the nagging tolerance dialog. > Also, are there modifications that need to be made with Open Babel? I don't think so, but am not yet sure. The most egregious bug was Avogadro's use of spacegroup numbers instead of Hall symbols. With that fixed, using OpenBabel should be OK, provided its conventions match those of Spglib. I will attempt to compare the transformations in the Spglib database with those of OpenBabel. If they match, I believe having the cell symmetrized should be enough; I added [2] to help a newbie like myself, although it is no substitute for actual documentation. If they don't match, I'll let crystallographers decide how to proceed. [1] http://review.source.kitware.com/#/c/14359/ [2] http://review.source.kitware.com/#/c/14357/ ------------------------------------------------------------------------------ Android™ apps run on BlackBerry®10 Introducing the new BlackBerry 10.2.1 Runtime for Android apps. Now with support for Jelly Bean, Bluetooth, Mapview and more. Get your Android app in front of a whole new audience. Start now. http://pubads.g.doubleclick.net/gampad/clk?id=124407151&iu=/4140/ostg.clktrk _______________________________________________ Avogadro-devel mailing list Avogadro-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-devel
