On Sat, Mar 13, 2010 at 09:19:19AM -0500, Geoffrey Hutchison wrote: > > Forces on individual atoms will do just fine. I didn't find them in the > > documetation, however. Can you give me a pointer? > > Some information is in the OBForceField class with GetCoordinates() > http://openbabel.org/api/2.2.0/classOpenBabel_1_1OBForceField.shtml#8be38bcae14834b6849d777e19885955 > > You would retrieve the forces through the OBConformerData class: > http://openbabel.org/api/2.2.0/classOpenBabel_1_1OBConformerData.shtml > > Hope that helps, > -Geoff
Thanks a lot. I now have: FF.GetCoordinates(mol) data = ob.toConformerData(mol.GetData(4)) f = data.GetForces() However, f is now of type: <Swig Object of type 'std::vector< std::vector< OpenBabel::vector3,std::allocator< OpenBabel::vector3 > >,std::allocator< std::vector< OpenBabel::vector3,std::allocator< >OpenBabel::vector3 > > > > *' at 0x2d174e0> I have a really hard time getting any data out of that. Best regards Troels Kofoed Jacobsen ------------------------------------------------------------------------------ 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-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
