Re: [cclib-devel] Gaussianparser frequency parse bug

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

Hi Clyde,

Sorry - it's taken me a while to come back to this.

Unfortunately you have removed too much of the header. We rely on the
phrase "Gaussian, Inc." in the header to identify Gaussian files
automatically. Could you just make the minimal changes required or
replace filenames and usernames with generic filenames and usernames.

- Noel

On 7 October 2013 12:37, Clyde Fare <cly...@gm...> wrote:
> Hi Noel, here's a version (just removed the header) I'm happy for you to put
> into the public domain.
>
> Cheers
>
> Clyde
>
>
>
>
> On 6 October 2013 11:15, Noel O'Boyle <bao...@gm...> wrote:
>>
>> Thanks for this Clyde. Are you happy to place this log file in the
>> public domain?
>>
>> - 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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>