On 13 March 2010 16:50, Troels Kofoed Jacobsen <tkjacob...@gmail.com> wrote: > 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.
I'm afraid that this means that you can't access it right now. We haven't wrapped vectors of vectors of vector3s. Could you file this as a bug? > 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 > ------------------------------------------------------------------------------ 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
