Re: [cclib-devel] Gaussianparser frequency parse bug

[Noel O'B. <bao...@gm...>]

Thanks Clyde. Fixed in dev version as follows:
http://sourceforge.net/p/cclib/code/1064/tree//trunk/src/cclib/parser/gaussianparser.py?diff=50d38e5fe88f3d233d970f93:1063

The problem was that IRC calculations must put the frequency number,
i.e. 1, 2, 3, etc. in a different column (off-by-one). Don't ask me
why.

- Noel

On 3 October 2013 15:58, Clyde Fare <cly...@gm...> wrote:
> Hi,
>
> Enclosed is a log file that causes problems extracting frequencies, in
> particular of the 11 frequencies recorded in the log file only 10 and 11 are
> extracted.
>
> I think the problem is due to the following lines of code:
>
>                 # The line with indices
>                 if line[1:15].strip() == "" and
> line[15:22].strip().isdigit():
>                     freqbase = int(line[15:22])
>                     if freqbase == 1 and hasattr(self, 'vibfreqs'):
>                         # This is a reparse of this information
>                         removeold = True
>
> and
>
>                     if removeold: # This is a reparse, so throw away the old
> info
>                         if hasattr(self, "vibsyms"):
>                             # We have already parsed the vibsyms so don't
> throw away!
>                             self.vibsyms =
> self.vibsyms[-len(line[15:].split()):]
>                         if hasattr(self, "vibirs"):
>                             self.vibirs = []
>                         if hasattr(self, 'vibfreqs'):
>                             self.vibfreqs = []
>                         if hasattr(self, 'vibramans'):
>                             self.vibramans = []
>                         if hasattr(self, 'vibdisps'):
>                             self.vibdisps = []
>                         removeold = False
>
> Which mean once the 10th frequency is reached all frequencies are deleted
> and parsing begins again.
>
> In my local copy I've changed the line:
>
> freqbase = int(line[15:22])
>
> to
>
> freqbase = int(line.split()[0])
>
> which I think covers the case the code is intended to cover.
>
> Cheers
>
> Clyde
>
>
>
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