Re: [cclib-devel] Gaussianparser frequency parse bug

[Karol M. L. <kar...@gm...>]

Great to see this fixed!

- Karol

On Oct 30 2013, Noel O'Boyle wrote:
> 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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-- 
written by Karol M. Langner
Wed Oct 30 22:10:24 EDT 2013