On Wednesday 12 of February 2014 21:51:25 Atsushi Togo wrote: > > To clarify further, I will summarize the problem. I assumed (correctly, as > > you stated) that spg_refine_cell puts the cell into spglib's "native" > > setting. I then compared the symmetry operations in the spglib database > > to those in OpenBabel's database. I found that they were the same in > > almost all cases, except for groups indexed by Hall symbols B -2bc, R 3 > > -2", F 4d 2 3 and P 4 2 3 -1n". Which means that for these four groups, > > when we use spg_refine_cell, we obtain a cell which is not compatible > > with OpenBabel. > > As I wrote, I think OpenBabel or spglib has wrong database. It's not a > matter of compatibility.
I finally managed to decipher the notation in the International Tables for Crystallography. Since you claimed we're dealing with a bug in one of the databases, I took a closer look. Indeed, the OpenBabel database is faulty. I will report a bug shortly. Togo, thank you for your help! 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 [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
