Re: [cclib-devel] three things

[Noel O'B. <no...@ca...>]

On Thu, 2006-03-30 at 17:04 -0800, Adam Tenderholt wrote:

> 2) In looking at the Gaussian parser, I wasn't able to find a variable for 
> storing each structure found for a gaussian calculation. What do you think 
> about adding a class for Atoms (name or number, x, y, z in either angs or 
> bohr), a class for Molecules (either a list of Atoms, or more complicated 
> with dictionaries?), and geoms[ ] and geomcoords[ ] in the parser classes?

I've been thinking some more about this and now I think that we should
avoid Classes altogether, as this has been our method until now (e.g.
for molecular orbitals we have symmetries and coefficients as separate
attributes, for vibrations, we have raman intensity, and symmetry as
separate items, etc.). We can uses atomcoords, atomnos, atomXXXX, etc.
Or reduce 'atom' to 'at', or just 'a'.

For the moment, I propose atomcoords (as we already have atomnos). If
you agree, we can add this to our specification (in the docstring of
logfileparser.py).

Regards,
 Noel