On 17 okt 2012, at 21:30, Chris Morley <c.mor...@gaseq.co.uk> wrote:
> On 17/10/2012 14:46, David van der Spoel wrote: >> On 2012-10-17 15:15, David van der Spoel wrote: >>> Hi, >>> >>> I've done some G2 calculations on small molecules using Gaussian, and >>> each of these files contains 7 calculations. Babel crashes when trying >>> to read this: >>> >>> % curl http://folding.bmc.uu.se/222-trichloroethanol-g2.log > >>> 222-trichloroethanol-g2.log >>> >>> % babel -ig09 222-trichloroethanol-g2.log -osdf koko.sdf >>> Segmentation fault > >> The problem is due to a call to strchr at line 326 of gaussformat.cpp >> the result of which is not checked but assumed to be correct. >> >> comment += strchr(buffer,'=')+2; > > I have committed what I hope will be a more robust version to trunk. It > is not thrown by the error messages at the beginning of the file and > seems to extract (at least) a single value of the geometry, energy, and > the rotational and vibrational constants. > Great ! How can I contribute a feature to extract the G2 etc. Energies? > Chris > > > ------------------------------------------------------------------------------ > Everyone hates slow websites. So do we. > Make your web apps faster with AppDynamics > Download AppDynamics Lite for free today: > http://p.sf.net/sfu/appdyn_sfd2d_oct > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_sfd2d_oct _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
