On Sep 14, 2011, at 11:21 AM, My Th wrote: >> 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?
I haven't had a chance to review them completely. I'll let you know. > 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? It should check for the initial NULL and add it if it isn't there -- this seems the most beneficial to end-users, particularly if the call behavior is going to change. (Similarly, I'd suggest that any future patches should check for an initial NULL and remove it if present.) > 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)? Yes. > Another question: > How exactly this line works in src/obutil.cpp::InternalToCartesian()? > obErrorLog.ThrowError(__FUNCTION__, > "Ran OpenBabel::InternalToCartesian", obAuditMsg); This is an "audit log" message. Open Babel tracks any operation which could chemically change the molecular data, including coordinate transformations or property perception. This is useful for debugging, but also to see whether the molecule has been significantly changed in processing through OB. Hope that helps, -Geoff ------------------------------------------------------------------------------ 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
