(CCing openbabel-devel because this is mostly an OB issue I think) On Mon, Nov 16, 2009 at 01:53:17PM +0300, Konstantin Tokarev wrote: > Of course, it's possible, but reading of log will be much easier. > Coordinates in log are in the same format as in out after frequencies > run. It will be enough to permit reading of log by OB, and coordinates > on all point will be readable. Also, I see there are many programs > writing to more than one file. In future, it would be useful to read > PUNCH (*.dat) from Gamess US to read hessian matrix and MO vectors
Right, it is a general problem. If you use a GUI, then it is relatively easy to ask the user to indicate all files which belong to the calculation; but if you just do it non-interactively in OpenBabel then just looking e.g. at a .log file of the same name in the same directory might be error-prone if it belongs to a different calculation. For MOLPRO, this might be the case if you did a geometry calculation before and now do a single-point calculation at a different geometry using the same input filename - the .log will still belong to the old calculation. Michael ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
