On Tuesday 11 of February 2014 22:24:21 Atsushi Togo wrote: > I have a question though I'm not a crystallographer. What do you mean > "Most of the conventions are the same, except for groups with Hall > symbols B -2bc, R 3 -2", F 4d 2 3 and P 4 2 3 -1n"?
I mean to say that for each of the _other_ spacegroups, the transformations given by spgdb_get_operation are the same as those given by OpenBabel. This is not so for the four spacegroups noted above. > The choice of axes and origin are arbitrary. So one of equivalent > space group is chosen. I don't remember if there is a rule or not in > spglib. As I understand it, the choice is indeed arbitrary, but the transformations involved change according to this choice. Thus, if OpenBabel uses a different choice than Spglib, we have a problem. Spglib always takes the entire cell into account so it should always work corretcly, but OpenBabel does not, it assumes the cell matches its own conventions. Do I understand correctly? 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
