Re: [cclib-devel] parser-refactoring

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

On Tuesday 06 of February 2007 19:38, Adam Tenderholt wrote:
> Hi Karol,
>
> That fixed it.
>
> However, using PyMOlyze this morning exposed another bug. ADF parsers
> should have frags and fragnames attributes because ADF sometimes
> alters the atom order so that there isn't a direct mapping between
> fonames (ie. C1_3s) and atomcoords. Look in the svn log and ADF test
> files for more details.
>
> Adam

Yes... this is a side-effect of a new thing I introduced in LogFile.parse() - 
attributes that do not exist before parsing or are not in _attrlist are 
deleted after parsing - this way parsers can create temporary attributes for 
the object when needed across calls of _extract(). I'm not sure if this 
work-around is good  practice in general, but it does require we keep the 
list of attributes (_attrlist) up-to-date, which is probably a good thing :)

In any case, in revision 511 I added the ADF-specific attributes (4 of them, 
in fact) to _attrlist in the __init__ method of class ADF.. I would add them 
to the docstring, but I don't have the time to read into their meanings 
today.

Let me now if there are any other problems,
Karol

-- 
written by Karol Langner
Tue Feb  6 20:56:45 CET 2007