Patches item #3202124, was opened at 2011-03-07 21:04 Message generated for change (Tracker Item Submitted) made by th9 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428742&aid=3202124&group_id=40728
Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: None Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: My Th (th9) Assigned to: Nobody/Anonymous (nobody) Summary: Fix mol.cpp::OBMol::GetInternalCoord() inconsistency Initial Comment: OBMol::GetInternalCoord() returned a vector of N or N+1 elements depending on whether OBMol::SetInternalCoord() has been called before or not. The difference was because OBMol::GetInternalCoord() added extra NULL in the beginning of the internal coordinate vector and the indexing in obutil.cpp::CartesianToInternal() relied on that. This was not documented and complicated internal coordinate construction from language bindings. Fixed by removing the addition of NULL to _internals and using 0 based indices in place of 1 based when working with vectors in obutil.cpp::CartesianToInternal(). Changed also format converters which used this (fhformat.cpp, mopacformat.cpp and gausszmatformat.cpp). ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428742&aid=3202124&group_id=40728 ------------------------------------------------------------------------------ What You Don't Know About Data Connectivity CAN Hurt You This paper provides an overview of data connectivity, details its effect on application quality, and explores various alternative solutions. http://p.sf.net/sfu/progress-d2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
