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
