Thanks for the comments! > > 1) Patch #3311952 adding GRO format > > http://sourceforge.net/tracker/?func=detail&aid=3311952&group_id=40728&atid=428742 > > Great. Can we have an example file or two?
I uploaded two example files. One is a short trajectory file, the second is a molecule in periodic box. These files are using most of the functionality currently implemented. > > > - Apply the posted patches. This leads to the change of data structure > > for internal coordinates and might not be appropriate for 2.3.x release, > > but could wait for next 2.y. > > > > - Keep it as is and add a check for first NULL in SetInternalCoord(). > > For 2.3, I'd prefer the latter, but I'm open to the patches for future > releases. Are the patches fine as they are for future releases? What would be the desired behavior for 2.3? Should SetInternalCoord() add the initial NULL if it isn't there or just give error and stop? Should the size of the given internal coordinate vector be checked to make sure that the number of internal coordinates is equal of the number of atoms in molecule (error if not)? Another question: How exactly this line works in src/obutil.cpp::InternalToCartesian()? obErrorLog.ThrowError(__FUNCTION__, "Ran OpenBabel::InternalToCartesian", obAuditMsg); Does it really throws that error unconditionally? Reinis ------------------------------------------------------------------------------ BlackBerry® DevCon Americas, Oct. 18-20, San Francisco, CA Learn about the latest advances in developing for the BlackBerry® mobile platform with sessions, labs & more. See new tools and technologies. Register for BlackBerry® DevCon today! http://p.sf.net/sfu/rim-devcon-copy1 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
