Magnifique, thank you indeed for this addition and the clear description of
its use, Vincent :)
David
On 4 March 2012 21:46, Vincent Favre-Nicolin
<vinc...@users.sourceforge.net>wrote:
> Dear David,
>
> Sorry about a very slow follow-up indeed - I did not get any answer
> about using OBAtom::SetTitle, but it turns out the virtual Get/SetTitle
> method does nothing except for OBMolecule - hence the empty titles...
> So I have instead used the OBPairData API to store the atom labels,
> which should be the correct way for openbabel.
>
> I have now committed this to the subversion repository HEAD. The way
> to read this data is the same as at the end of the cifformat file (which
> will now preserve atom labels when converting), e.g. :
>
>
> if (atom->HasData("_atom_site_label"))
> {
> OBPairData *label = dynamic_cast<OBPairData *>
> (atom->GetData("_atom_site_label"));
> cout << label->GetValue()<<endl;
> }
>
> Incidentally, a lot more cif data could be transferred that way now
> that I know how to use the OBPairData API...
>
> Best regards,
> Vincent
> --
> Vincent Favre-Nicolin http://inac.cea.fr
>
> CEA/Grenoble Institut Nanosciences & Cryogénie
> Laboratoire SP2M/Nano-structures et Rayonnement Synchrotron
> 17, rue des Martyrs
> 38054 Grenoble Cedex 9 - France
>
> Université Joseph Fourier http://www.ujf-grenoble.fr
>
> tél: (+33) 4 38 78 95 40 fax: (+33) 4 38 78 51 38
>
>
>
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