[Ifeffit] Multiple data set fit limit

Victor Streltsov vstreltsov at unimelb.edu.au
Sat Mar 18 21:59:23 CDT 2017

Hi Bruce,
Sorry for delayed reply. I didn't want to take up too much of your time and I have attempted to run more tests to reproduce the problem with other data and models.

First, I thought that you were able to reproduce the problem (maybe partially) since you wrote:
>On 03/08/2017 10:53 AM, Bruce Ravel wrote:
>Well ..... a multiple data set fit using larch runs to completion and
>reports sensible values for parameters, but does not manage the data
>sets correctly.  One obvious sign that something has gone wrong is the
>after-fit plot attached.  Yikes!

Similar behaviour I observed in my refinement using Ubuntu version of Demeter/Artemis/Ifeffit. Windows version works fine. (Switching to Linux version is related to my previous bug report about user input of epsilon which is still not available under Windows (until next release), but fixed in the latest Linux version(s))

The task I was running included 3 data sets and a model with 55 paths. However, the "Monitor/Debug options/Show mode status" in Demeter/Artemis shows content with 330 paths instead of expected 3x55= 165, if I understand correctly this option. It seems that it counts all added and previous replaced/removed data sets (extra 3 datasets which were not included and even removed). It doesn't effect Windows based run, however, creates the problem I mentioned before using the same project file under Linux. Is number of paths a compiled-in limit (less than ~300 or so) in Linux/Ifeffit? 

To avoid any possible problems caused by my model and data I used available for Artemis example FeS2 data for test runs.  I have simply added many the same FeS2 data sets in the Artemis but included only 3 data sets to actual fit. Extra unused data sets did not affect at all the fit of 3 data sets under Windows, however, the problem reproduced using Linux version. I have attached (zip) project files, log files and contents file (mode status) for both runs under Windows and Linux.

I hope it is more helpful.


-----Original Message-----
From: Ifeffit [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of Bruce Ravel
Sent: Saturday, 11 March 2017 1:17 AM
To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Multiple data set fit limit

On 03/09/2017 05:15 AM, Victor Streltsov wrote:
> 3 data set refined to completion with sensible refined parameter, 
> however,
> R-factor for 3^rd data set is 1.0000 (overall R for 3 data set is huge
> too) and after-fit plot for 3^rd data set is missing, only 
> experimental one shown. I am using latest versions of programs.

Again, I don't see this behavior on my own computer.

It is always better to /show/ something to me than to /explain/ something to me.  If you are unwilling or unable to make an actionable bug report, then there isn't anything that I am going to be able to do for you.

It is not my intent to be difficult.  You are telling me about things that I cannot reproduce on my own computer.  Despite my explicit request for a more useful bug report, you are not showing me how to see what you are seeing.

If you cannot do something to make this conversation more productive, then I am just going to stop responding.



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

  National Institute of Standards and Technology
  Synchrotron Science Group at NSLS-II
  Building 743, Room 114
  Upton NY, 11973

  Homepage:    http://bruceravel.github.io/home/
  Software:    https://github.com/bruceravel
  Demeter:     http://bruceravel.github.io/demeter/
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