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

[Karol L. <kar...@kn...>]

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)?

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