Re: [cclib-devel] Separation of parsers and data

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

On 12/07/07, Karol Langner <kar...@kn...> wrote:
> On Thursday 12 July 2007 04:19, Noel O'Boyle wrote:
> > > Concerning Calculation Methods in cclib: they need to accept cclibData
> > > objects now. And a comment/idea: since cclibData objects are to hold
> > > cclib data in general, perhaps they should also contain the results of
> > > methods (MPA, etc.). It annoys me a little that after doing a population
> > > analysis I have a two objects, both containing data that concern the same
> > > calculation! On the other hand, other methods need multiple cclibData
> > > objects (CDA). Maybe a good alternative is to provide functions for some
> > > methods that add the method results to the same cclibData object passed
> > > to them, instead of creating a new object. I'm not sure if that is
> > > clear... do you have any comments?
> >
> > I'm not so sure about this. Personally, after a population analysis I
> > don't want an object at all. I just want some data structures, e.g.
> > the charges on the atoms, and whatever else. Similarily, I don't think
> > algorithms should be called with cclibData objects. They should just
> > be fed with whatever information they need (explicit > implicit).
> > Otherwise, people who want to use these algorithms independently of
> > cclibData are going to have to jump through some hoops. My 2c.
>
> What I mean is that until now Logfile objects were passed to the methods. Now
> cclibData objects will be passed. By "I don't want an object at all" do you
> mean that you would like the methods to return list, arrays, or whatever,
> instead of setting them as attributes (currently to an the method class
> instance)?

Exactly.

> --
> written by Karol Langner
> Thu Jul 12 10:26:27 EDT 2007
>