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
Mn1.cif
Description: Binary data
------------------------------------------------------------------------------ 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
