[vtkusers] vtkMolecule and vtkAtom

[David Gobbi]

On Thu, Sep 3, 2015 at 9:36 AM, Marcus D. Hanwell <
marcus.hanwell at kitware.com> wrote:

> On Thu, Sep 3, 2015 at 11:22 AM, Favre  Jean <jfavre at cscs.ch> wrote:
> >
> > I have a C++ code building a molecule, Appending atoms, etc. No problem
> > there.
> >
> > Using Python, I cannot do the same. Why aren't the AppendAtom() methods
> not
> > available to a vtkMolecule object? How should one build a molecule with
> > vtkpython?
>
> I don't think they are wrapped due to limitations in the Python
> wrapping, and the pattern we wanted to use for scalable storage of
> molecular data. I think we could get them wrapped, or add some simpler
> API for the Python/wrapped languages.
>
> I don't think this is something we tested, or looked at very deeply.
> Much of the code was developed in quite a short period as part of a
> Google Summer of Code project, it would be nice to extend it to better
> support Python.
>

Marcus, don't be so pessimistic about the Python wrappers.  Jean, just tell
cmake to wrap vtkAtom, and the AppendAtom method should work just fine.
Change the following lines in Common/DataModel/CMakeLists.txt:

  set_source_files_properties(
    ...
    vtkAtom.h
    PROPERTIES WRAP_SPECIAL 1
    )

The problem is that WRAP_EXCLUDE includes all of the classes that Java
and Tcl cannot wrap, and as a result, many classes are excluded from the
Python wrapping even though Python is perfectly capable of using them.
I should do a sweep through the cmake files to make the wrapping more
inclusive.

 - David
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