Patches item #3409984, was opened at 2011-09-15 17:54 Message generated for change (Tracker Item Submitted) made by th9 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428742&aid=3409984&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: Check supplied internal coordinate vector Initial Comment: Currently the internal coordinate vector has to have a NULL as the first element and then #natoms internal koordinates. This patch: - adds checks for the first NULL element in OBMol::SetInternalCoord() and InternalToCartesian() - prepends the NULL element if it is not there - adds checks for the size of internal coordinate vector - adds doc about the NULL at the beginning of coordinate vector and the number of expected coordinates The current behavour of OB in normal use is preserved. It is very easy to modify the patch to drop the useless initial NULL element. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428742&aid=3409984&group_id=40728 ------------------------------------------------------------------------------ Doing More with Less: The Next Generation Virtual Desktop What are the key obstacles that have prevented many mid-market businesses from deploying virtual desktops? How do next-generation virtual desktops provide companies an easier-to-deploy, easier-to-manage and more affordable virtual desktop model.http://www.accelacomm.com/jaw/sfnl/114/51426474/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
