Hi! There are still some patches in tracker I submitted which haven't been accepted nor rejected. There are two issues I'm concerned with:
1) Patch #3311952 adding GRO format http://sourceforge.net/tracker/?func=detail&aid=3311952&group_id=40728&atid=428742 2) Patches #3196280 and #3202124 dealing with the indexing of internal coordinate data structure. In my opinion there is an unnecessary NULL at the beginning of InternalCoordinates (and SetInternalCoord() doesn't check for it, and it is not documented that it is required). Possible solutions: - 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(). But in any case - this should be documented, because InternalCoordinate vector can be constructed by other code and then passed to OB. Any comments? 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
