Bugs item #2975148, was opened at 2010-03-23 11:19 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2975148&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: Library Functions Group: 2.2.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: Nobody/Anonymous (nobody) Assigned to: Nobody/Anonymous (nobody) Summary: OBMol::SetCoordinates bug? Initial Comment: OpenBabel version 2.2.3 CentOS Linux version 4.6 (kernel 2.6.9-67.0.22.ELsmp) Paul Mortenson p.morten...@astex-therapeutics.com Maybe I've misunderstood the purpose of this function, but OBMol::SetCoordinates doesn't do what I expected it to! I expected to supply a coordinate vector as a double*, and have the molecule's current coordinates (for the current conformer) set to these values. However, instead the function copies the molecule's current coordinates into my supplied double*. The problem (if this is indeed incorrect behaviour) is in line 3077 of mol.cpp: memcpy((char*)c,(char*)_c,sizeof(double)*3*NumAtoms()); should be memcpy((char*)_c,(char*)c,sizeof(double)*3*NumAtoms()); i.e. copy from the supplied coordinates to the molecule, not the other way around. Apologies if I've got the wrong end of the stick here, though if that is the case I might argue that the documentation isn't crystal clear! Keep up the good work, guys. Cheers, Paul ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2975148&group_id=40728 ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
