On Tue, Jun 8, 2010 at 12:06 AM, Rob Soe <kym3p...@gmail.com> wrote:
> Hi,
> Thanks a lot for the suggestions.
>
> I have this plan that I am trying to work out. I am planning to use
> OBSetData() and use SetAttribute() to set a string (converted from a float
> number that I want to associate the molecule with).
>
> Here is the code:
>
> //Float to String conversion
> ostringstream buffer;
> double temp=0.987;
> buffer << temp;
> string strTemp = buffer.str();
> //End
>
> //Storing data using OBSetData()
> OBSetData *sim = new OBSetData();
> sim->SetAttribute(strTemp.c_str());
> mol.SetData(sim);
> //End
>
> So now the 'mol' should have the attribute data?
Yes, but the attribute is the name for your data. SetValue and
GetValue should be used for setting the temperature.
sim->SettAttribute("temp");
sim->SetValue(strTemp.c_str())
mol.SetData(sim)
To retrieve:
OBSetData *data = mol.GetData("temp");
Tim
> I am not sure how I can access such attribute data. I tried to use
> mol.getData() but it seems not working.
>
> Thanks!
> Rob
>
> On Mon, Jun 7, 2010 at 2:48 PM, Geoffrey Hutchison
> <ge...@geoffhutchison.net> wrote:
>>
>> > You need create an OBPairData (a subclass of OBGenericData), and apply
>> > it to the molecule using OBMol.SetData. I usually grep the OpenBabel
>> > source for examples of things.
>>
>> There are also working examples in the API documentation, e.g. (see the
>> Detailed Description):
>>
>> http://openbabel.org/api/2.2.0/classOpenBabel_1_1OBGenericData.shtml
>>
>> Cheers,
>> -Geoff
>
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