Re: [Avogadro-Discuss] Using Avogadro from Python

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

2009/10/6 Marcus D. Hanwell <ma...@cr...>:
> Noel O'Boyle wrote:
>> 2009/10/6 Karol M. Langner <kar...@gm...>:
>>
>>> On Tuesday 06 October 2009 13:25:46 Geoffrey Hutchison wrote:
>>>
>>>> On Oct 6, 2009, at 7:04 AM, Noel O'Boyle wrote:
>>>>
>>>>> Is it possible to control Avogadro from a
>>>>> Python script running at the Windows command prompt
>>>>>
>>>> It's possible to embed Avogadro in a Python script. But no, at the
>>>> moment, Avogadro does not accept "signals" or external commands from
>>>> other processes. I'm not even sure if that would be secure.
>>>>
>>>> Cheers,
>>>> -Geoff
>>>>
>>> Maybe it's worthwhile to think about. That would be so useful...
>>>
>>
>> >From a user's perspective, there are two ways to go. Either "import
>> avogadro; avogadro.startgui(); avogadro.display(myOBMol)" or as am
>> currently doing with pymol (you need to start it with the -R option)
>> "import xmlrpclib; s = xmlrpclib.Server("http://localhost:9123");
>> s.loadfile("myfile")"
>>
>> - Noel
>>
> I think that the first approach is the one which works now (or did).
> This is also the approach used in applications with similar Python
> bindings such as VTK and ParaView. You use the embedded interpreter to
> manipulate the application, or start a new instance from a shell.

Is there any working example of this? This would solve my problem.

> The second approach would be interesting, but would need some work to
> set up a server. Are there many use cases not satisfied by starting a
> new instance of Avogadro from a shell (or more likely, the GLWidget),
> and if users want the full application too then use the embedded
> interpreter?

I don't need this, but it would provide a way to interface with
Avogadro from other languages, e.g. Java.

> Marcus
>