On May 19, 2011, at 8:54 AM, Archambault Fabien wrote:
> None.None(Atom, numpy.ndarray)
> did not match C++ signature:
> None(Avogadro::Atom {lvalue}, Eigen::Matrix<double, 3, 1, 2, 3, 1>)
The problem seems to be that the conversion between numpy and the vector
library Eigen isn't working. I'm not sure if there's a good solution to that
directly.
OTOH, you can always use mol.OBMol to get an OBMol, use the Open Babel or Pybel
libraries to change the coordinates, and then update the Avogadro molecule.
http://openbabel.org/docs/dev/UseTheLibrary/Python_PybelAPI.html
http://openbabel.org/docs/dev/UseTheLibrary/PythonExamples.html
I can't say I've used the Avogadro python integration much, but I'll see what I
can do with the Eigen bindings.
Hope that helps,
-Geoff
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