[Ifeffit] Ifeffit Digest, Vol 131, Issue 26

Thu Jan 23 03:34:48 CST 2014

Dear Bruce and Matt,

I really appreciate for your patience and answers.
I always knew that all messages on the mailing list have been archived and
I've tried to check in the archives for an answer, but I can't proceed with
it because it seems that the link to the old discussions was broken on
IFEFFIT site at that time!

Anyway, I thank you guys again!

*Danilo OLIVEIRA DE SOUZA* (PhD student)
Université de Sciences et Technologies de Lille (Université Lille 1)
UCCS - Unité de Catalise et Chimie du Solid, Bat. C3, Bureau 110.
Cité Scientifique, 59655, VIlleneuve d'Ascq CEDEX.

danilo.olsouza at gmail.com
d.oliveira-de-souza at ed.univ-lille1.fr
tel: +33 06.63.55.86.12

2014/1/22 <ifeffit-request at millenia.cars.aps.anl.gov>

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> Today's Topics:
>
>    1. "Save marked groups as..." command (Danilo Oliveira de Souza)
>    2. Re: "Save marked groups as..." command (Bruce Ravel)
>    3. Re: "Save marked groups as..." command (Matt Newville)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 22 Jan 2014 16:40:56 +0100
> From: Danilo Oliveira de Souza <danilo.olsouza at gmail.com>
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: [Ifeffit] "Save marked groups as..." command
> Message-ID:
>         <
> CANbKcaVUm4ZQVq+zWeiOfMhU3APEcFCn0t+Uz6SeHiQyM05xTw at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> 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?
>
> Best regards,
>
>
> *Danilo OLIVEIRA DE SOUZA* (PhD)
> Universit? de Sciences et Technologies de Lille (Universit? Lille 1)
> UCCS - Unit? de Catalise et Chimie du Solid, Bat. C3, 110.
> Cit? Scientifique, 59655, VIlleneuve d'Ascq CEDEX, France.
>
> danilo.olsouza at gmail.com
> d.oliveira-de-souza at ed.univ-lille1.fr
> tel: +33 06.63.55.86.12
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> ------------------------------
>
> Message: 2
> Date: Wed, 22 Jan 2014 11:03:10 -0500
> From: Bruce Ravel <bravel at bnl.gov>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] "Save marked groups as..." command
> Message-ID: <52DFEBBE.9050906 at bnl.gov>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> 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
>
>
>
>
>
> --
>   Bruce Ravel  ------------------------------------ bravel at bnl.gov
>
>   National Institute of Standards and Technology
>   Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2
>   Building 535A
>   Upton NY, 11973
>
>   Homepage:    http://xafs.org/BruceRavel
>   Software:    https://github.com/bruceravel
>
>
> ------------------------------
>
> Message: 3
> Date: Wed, 22 Jan 2014 10:03:24 -0600
> From: Matt Newville <newville at cars.uchicago.edu>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] "Save marked groups as..." command
> Message-ID:
>         <CA+7ESbpCC17PX0qf30dikjWhXLL1jc=
> hV1r_wwYoQ7cSordzQw at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Hi Danilo,
>
> On Wed, Jan 22, 2014 at 9:40 AM, Danilo Oliveira de Souza
> <danilo.olsouza at gmail.com> 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?
> >
> > Best regards,
> >
> >
> > Danilo OLIVEIRA DE SOUZA (PhD)
> > Universit? de Sciences et Technologies de Lille (Universit? Lille 1)
> > UCCS - Unit? de Catalise et Chimie du Solid, Bat. C3, 110.
> > Cit? Scientifique, 59655, VIlleneuve d'Ascq CEDEX, France.
> >
> > danilo.olsouza at gmail.com
> > d.oliveira-de-souza at ed.univ-lille1.fr
> > tel: +33 06.63.55.86.12
> >
> > _______________________________________________
> > Ifeffit mailing list
> > Ifeffit at millenia.cars.aps.anl.gov
> > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> >
>
> This is sort of "known problem".  That is, we know that there will be
> some threshold where the underlying ifeffit engine will run out of
> memory, way before any reasonable laptop being used today would
> actually be short of memory.   I can't say that we know that 200
> spectra will never work, or that 45 will always work, it depends on
> the size of the arrays and how much processing  you've done on the
> data.
>
> The problem is effectively removed with Larch, the next generation of
> the Ifeffit engine.  I know Bruce is working on (and making progress
> on!) having Athena use Larch, which will be particularly useful for
> handling large data sets.
>
> For now, I think you're sort of stuck with having to grup the data as
> you are doing.   As always, any help on Larch and Demeter would be
> greatly welcome.
>
> --
> --Matt
>
>
>
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> End of Ifeffit Digest, Vol 131, Issue 26
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