Re: [OpenBabel-scripting] pybel - obtain unit cell data from cif file

[Geoffrey H. <ge...@ge...>]

On Apr 12, 2007, at 1:00 PM, Pavol Juhas wrote:

>     cete3 = pybel.readfile("cif", "cete3_p1.cif").next()
>     uc = cete3.OBMol.GetData(openbabel.UnitCell)
>
> This executes fine, but uc is an instance of openbabel.OBGenericData
> class and it does not have GetA() or any other method of the
> OBUnitCell() class.

Ugh. In C++ such type conversion is done with casting. I think the  
only solution will be to add conversion functions -- perhaps in the  
SWIG interface file, which allows such conversion. Unfortunately,  
Noel, who contributed Pybel is on vacation right now, or he might  
have some other ideas.

Could you file this as a bug report in the tracker?

Thanks,
-Geoff

P.S. On the plus side, I think we should be able to release a fixed  
Python interface without needing to wait for a 2.1.1 update to Open  
Babel itself.