On Mon, Apr 29, 2013 at 10:19 PM, Cohen, Ron <rco...@carnegiescience.edu> wrote: > Dear David, > > Do you know how to get fractional coordinates in the output cif > file--this is what wien2k wants. Right now the output cif file is in > cartesian coordinates.
I don't see an option in the format documentation: http://openbabel.org/docs/2.3.1/FileFormats/Crystallographic_Information_File.html You may need to add this yourself if needed. Dave > On Mon, Apr 29, 2013 at 10:10 PM, Cohen, Ron <rco...@carnegiescience.edu> > wrote: >> I think this works OK. Ron >> >> >> On Mon, Apr 29, 2013 at 9:21 PM, Cohen, Ron <rco...@carnegiescience.edu> >> wrote: >>> I will be sending a working version to you by tomorrow, I hope. Ron >>> >>> >>> >>> On Mon, Apr 29, 2013 at 4:44 PM, Cohen, Ron <rco...@carnegiescience.edu> >>> wrote: >>>> The atom positions are wrong too. I have been working on it, but not >>>> sure how to fix the multiple line thing, and not sure how >>>> mol>Addconformer works. I can get correct atomPositions but something >>>> is still messed up. Ron >>>> >>>> >>>> On Mon, Apr 29, 2013 at 2:52 PM, Cohen, Ron <rco...@carnegiescience.edu> >>>> wrote: >>>>> It still has some problems. Converts to (in cif format): >>>>> >>>>> _chemical_name_common 'BTO_Mn_B_V_z_PAW.abinit' >>>>> _cell_length_a 0 >>>>> _cell_length_b nan >>>>> _cell_length_c nan >>>>> _cell_angle_alpha nan >>>>> _cell_angle_beta nan >>>>> _cell_angle_gamma nan >>>>> _space_group_name_H-M_alt 'P 4 m m' >>>>> _space_group_name_Hall 'P 4 -2' >>>>> ... >>>>> whole cif file attached. >>>>> >>>>> Thanks! >>>>> >>>>> Ron >>>>> >>>>> >>>>> >>>>> On Mon, Apr 29, 2013 at 2:44 PM, Cohen, Ron <rco...@carnegiescience.edu> >>>>> wrote: >>>>>> Sure. It is attached. The problem is in tokenize, I think, so it seems >>>>>> it might be more general. If I take out the newline to >>>>>> typat 1 1 1 1 1 1 1 1 4 2 2 2 2 2 2 2 >>>>>> 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 >>>>>> It seems to run OK. >>>>>> >>>>>> Ron >>>>>> >>>>>> >>>>>> On Mon, Apr 29, 2013 at 2:41 PM, David Lonie <lonieda...@gmail.com> >>>>>> wrote: >>>>>>> (Moving this to the openbabel developers list) >>>>>>> >>>>>>> Can you provide a full sample file that demonstrates the issue? >>>>>>> >>>>>>> Thanks, >>>>>>> Dave >>>>>>> >>>>>>> On Mon, Apr 29, 2013 at 2:39 PM, Cohen, Ron >>>>>>> <rco...@carnegiescience.edu> wrote: >>>>>>>> It fails when the typeat goes over two lines, as in: >>>>>>>> >>>>>>>> typat 1 1 1 1 1 1 1 1 4 2 2 2 2 2 2 2 3 >>>>>>>> 3 3 3 >>>>>>>> 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 >>>>>>>> 3 3 3 ------------------------------------------------------------------------------ Introducing AppDynamics Lite, a free troubleshooting tool for Java/.NET Get 100% visibility into your production application - at no cost. Code-level diagnostics for performance bottlenecks with <2% overhead Download for free and get started troubleshooting in minutes. http://p.sf.net/sfu/appdyn_d2d_ap1 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
