[Ifeffit] cloning feff calculations

[Bruce Ravel]

Hi!

Artemis now allows you to easily reuse entire feff calculations within
a project.  This is something you might want to do in a variety of
situations.  Here is one example: You have data at several
temperatures.  After spending some time working on your fitting model
for a single data set and at one temperature, you decide to convert
your project to a multiple data set, multiple temperature model.  You
would like to use the same feff calculation and all the same paths to
fit each data set, changing only those parameters related to the
changing temperature.

This is now easy.  In the Data menu is an option for "Clone a FEFF
calculation".  Here is how it works:

1.  Select the data set for which you wish to use an already-defined
    feff calcultion.  In my example, you would select the most recetly
    imported data set.
2.  Choose the Clone option from the Data menu.  This will pop up a
    dialog box listing all feff calculations used throughout the
    project.  (If there is only one, it will be a short list!)
3.  Choose a feff calculation and click OK.  That calculation, all its
    paths, and all path parameters associated with the paths will be
    copied to the new data set.

You may need to play around with it to see how it works.  Once you
see, it's quite simple: you select a data set and apply an existing
feff calculation to the selected data set.

There are two options for cloning a feff calculation.  They are called
"linking" and "copying".  The difference between them is how the files
from the feff calculation are handled.  A linked clone points at the
same set of files, a copied clone makes its own copies of all the
files from the feff calculation.

You should link when you want to be 100% sure that the exact same
feffNNNN.dat files will be used each time the calculation is used.
Also, the project file will be significantly smaller when you link
compared to when you copy.

You should copy if you think you might need to alter the feff
calculation in one case separately from the other.

Since this is a brand new feature, I suspect that people will find
ways to break it.  Let me know when that happens.

Bruce


-- 
 Bruce Ravel  ----------------------------------- ravel at phys.washington.edu
 Code 6134, Building 3, Room 405
 Naval Research Laboratory                          phone: (1) 202 767 2268
 Washington DC 20375, USA                             fax: (1) 202 767 4642

 NRL Synchrotron Radiation Consortium (NRL-SRC)
 Beamlines X11a, X11b, X23b
 National Synchrotron Light Source
 Brookhaven National Laboratory, Upton, NY 11973

 My homepage:    http://feff.phys.washington.edu/~ravel 
 EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/