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
