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 04:47, Noel O'Boyle wrote:
> > 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.
>
> I didn't think of that... and the idea appeals to me :) so I'm +1 on that.
> This can be done right away, since the methods need to be fixed due to the
> parser-data separation anyway.

Before you do anything, you should realise that this code is tightly
linked to PyMOlyze, so  unless Adam agrees...

> --
> written by Karol Langner
> Thu Jul 12 10:59:29 EDT 2007
>