> Does anyone know of a way of extracting xyz coords following symmetry > operations from a cif file?
Sorry for the delayed reply. This is pretty easy. You want something like: obabel file.cif -O file.xyz --fillUC strict The “fillUC” will perform all defined symmetry operations to give the complete unit cell. It has two options “strict” and “keepconnect” which either perform strict symmetry operations (i.e., nothing is returned outside of the unit cell) or to keep connected components together, even if they fall outside the primitive unit cell. Hope that helps, -Geoff ------------------------------------------------------------------------------ Rapidly troubleshoot problems before they affect your business. Most IT organizations don't have a clear picture of how application performance affects their revenue. With AppDynamics, you get 100% visibility into your Java,.NET, & PHP application. Start your 15-day FREE TRIAL of AppDynamics Pro! http://pubads.g.doubleclick.net/gampad/clk?id=84349831&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
