On Wednesday 12 of February 2014 15:11:01 Atsushi Togo wrote: > Yes, right. As you wrote, spg_refine_cell put the cell into "an > appropriate state". There are several choices, but spgilb forces to > choose one of them. > A word "transformation" can be used to transform a setting (of axes, > origin, or centring) to another. So I need to make it clear.
OK. What I want to make clear: do we expect spglib and OpenBabel to have the same "appropritate state" for the same Hall symbol, or is it OK for them to have a different setting? In other words, does a Hall symbol specify the setting completely, or is there some ambiguity left? Regards Jure ------------------------------------------------------------------------------ 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
