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.
Togo On Wed, Feb 12, 2014 at 12:38 AM, Jure Varlec <jure.var...@ki.si> wrote: > On Tuesday 11 of February 2014 22:54:55 Atsushi Togo wrote: >> > 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. >> >> There are many similar words so I need to make it clear. Your >> 'transformations' means a set of symmetry operations of a >> space-group-type defined by a hall symbol? If so, spglib or Open babel >> made mistake in decoding the hall symbols because the way to decode is >> unique. > > I think we are getting closer to an understanding. Are you saying that when I > specify a Hall symbol, I also implicitly specify a choice of origin etc. and > there should not be any ambiguity left? If so, does spg_refine_cell put the > cell into an appropriate state so that applying operations specified by the > Hall symbol makes sense? > > 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 -- Atsushi Togo http://atztogo.github.com/ atz.t...@gmail.com ------------------------------------------------------------------------------ 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
