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

[Noel O'B. <bao...@gm...>]

On 12/04/07, Geoffrey Hutchison <ge...@ge...> wrote:
>
> 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.

I also really want to be able to access the Data in molecule file
formats. I will discuss some ideas with Geoff. In the meanwhile, you
should check out PyCiFRW, a Python module for reading/writing CIF
files:
(1) http://anbf2.kek.jp/CIF/
(2) http://scripts.iucr.org/cgi-bin/paper?wf5020 (Open Access paper)

> 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.
>
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