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.
Thanks! Ron 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
