[Ifeffit] Project files and fits
stefano.ciurli at unibo.it
Fri Sep 3 11:36:41 CDT 2004
Hello Bruce and Norbert,
thanks a lot for your response! I feel less lonely.... :-)
>That is a splendid idea. In fact it is such a good idea that I have
>been working hard for the past three weeks on exactly that.
>Actually, my plan is a bit more ambitious. Artemis will save *every*
>fit you perform along with its log file and some other information
>into the project.
This is another question I have planned to ask and never got there:
let's say that I want to try different inp files (different models)
to fit a single spectrum in artemis. What I currently do is that for
every fit I save a project, and after closing it, I reload the
spectrum and another input file and redo the feff calculation and the
fit and so on. In this way I am producing a project file for each fit
Of course I tried to work always in the same project, by loading the
spectrum once and then loading several input files and for each
running a feff calculation and a fit. However, I find that for each
input file the program creates a set of amp, e0, delr and ss and
calls these parameters with different names for each feff calculation
(for example amp for feff0, amp_1 for feff1 etc). This coule be very
nice indeed were it not for the fact that the program also keeps
active the previous parameters, and I have all the times to skip
them. If they are only four parameters, the time consumed is not an
issue, but when I start having a larger number of paramers then it is
quite annoying. Wouldn't it be better to set things so that everytime
you load a new input file and a new feff calculation within the same
project the previous parameters, used for the previously tried fit,
were automatically skipped? Just a thought. If I have not been clear
let me know I'll try to rephrase things.
>Each fit will get its own entry in the list of data
>and paths -- that means that you will be able to plot several fits
>along with the data in order to see what effect each change has on the
>quality of fit.
This would be even greater than it is already (:-)) if the point
above is taken into consideration. Unless again I do things in a non
correct way, which is possible if not likely.
> And since each log file is saved, you can do things
>like generate reports on the log files to see how the R-factor,
>chi-square, and guess parameters have evolved with every change in the
This is already doable, but I guess things can be improved, as we
>This is already available in a limited, buggy form in the new
>development code in the latest source tarball. I am hoping to
>transition these features into the stable version by the end of the
>year. Something to look foward to...
I do look forward to this! :-))
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