Re: [cclib-devel] missing tests

[Adam T. <a-t...@st...>]

>>> 3) fonames, fragnames, frags - should be in testSP for ADF,  
>>> together with
>>> fooverlaps
>>
>> I guess so.
>
> I won't do this, as I don't even know what these attributes mean  
> off-hand.

fonames are the ADF version of aonames. Do we actually test to make  
sure aonames are correct for the other parsers?

fragnames and frags are used to keep track of atoms in fragments. For  
some reason, ADF doesn't always consistently keep the ordering of the  
atomic fragments the same as the ordering of the atoms---I first  
noticed this when I was selecting a carbon atom in PyMOlyze and a  
hydrogen atom would be selected instead. These attributes are also  
useful when there is a fragment consisting of more than 1 atom (say  
an entire ligand). I'm not sure if there is a simple test whether  
these are correct aside from checking to make sure len(frags) == len 
(fragnames) although I could add a regression test for a single file  
to make sure we don't break our code at some point.

Adam