Hi Fabien, On Thu, May 19, 2011 at 5:09 AM, Archambault Fabien <fabien.archamba...@nanotimes.fr> wrote: > I believe hte function I have to use is Avogadro.Navigate.rotate > Its help is: > rotate( (GLWidget)arg1, (object)arg2, (float)arg3, (float)arg4, > (float)arg5) -> None : > Rotate about center by deltaX, deltaY, and deltaZ in the x, y and z > axes A generalization of the rotate() and tilt() methods.
That method will rotate the camera, not the molecule. To rotate the molecule itself, you will need to manually set each atom's position using the Molecule.pos() and Molecule.setPos() functions (I think that is the correct python syntax?). There is a tutorial extension that shows how to rotate selected atoms around an arbitrary vector -- it is in C++, but should offer some help as to how a rotation can be performed. The source code can be found in libavogadro/examples/thirdPartyExtensions/04-RotateSelection/rotateselectionextension.cpp of the avogadro master branch. The function that actually performs the rotation is here: https://github.com/cryos/avogadro/blob/master/libavogadro/examples/thirdPartyExtensions/04-RotateSelection/rotateselectionextension.cpp#L107 The key bits are: Eigen::AngleAxis<double> rot (angle * DEG_TO_RAD, axis.normalized()); This essentially constructs a rotation matrix 'rot' using the Eigen::AngleAxis transform from an angle and axis vector. Then it's a matter of iterating through the atoms and applying the rotation: for (int i = 0; i < selected.size(); i++) { atom = qobject_cast<Atom*>(selected.at(i)); // you'll probably want 'atom = mymolecule.atoms().at(i)' in your app // instead of the above line coord = *atom->pos(); // extract coordinate coord -= offset; // Optional: offset the rotation axis coord = rot * coord; // Apply rotation coord += offset; // reset offset atom->setPos(coord); // Set new coordinate } Hope this helps, Dave ------------------------------------------------------------------------------ What Every C/C++ and Fortran developer Should Know! Read this article and learn how Intel has extended the reach of its next-generation tools to help Windows* and Linux* C/C++ and Fortran developers boost performance applications - including clusters. http://p.sf.net/sfu/intel-dev2devmay _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
