[Ifeffit] "Save marked groups as..." command

[Bruce Ravel]

On 01/22/2014 10:40 AM, Danilo Oliveira de Souza wrote:
> Dear list,
>
> I have a big collection of data from a catalytic reaction.
> I tried to export all the spectra (about 200) to a unique file
> containing the normalized ones. I used the "File>Save marked groups
> as>norm(E)" option.
> Unfortunately, Athena (Demeter 0.9.18) is not able to make one unique
> file (it crashes and I have to initialize it again), instead I had to
> creat 4 different files of 45 spectra each (the maximum group I could
> gather on a file). Is there any bug on it or some kind of limitation to
> creat these kind of files?

The fact that Ifeffit, written in Fortran, has hard-wired limits on 
things has been discussed dozens of times on this mailing list.  The 
advice to partition your data into groups of about 50 has been given on 
this mailing list dozens of times.  Y'know, this mailing list has been 
archived since the beginning and can be searched.

A quick skim of the Ifeffit source code (another thing anyone can do) 
suggests that the hard-wired limit for the maximum number of columns in 
an output data file is 99.

I will try to preempt Matt's response and say that Larch addresses most 
of these limitations.  A version of Athena which can talk to Larch 
(replacing Ifeffit as the computational backend) will be available soon.

B





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  Bruce Ravel  ------------------------------------ bravel at bnl.gov

  National Institute of Standards and Technology
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