[Ifeffit] Path updating in Artemis
levy at msri.org
Fri Dec 28 23:05:45 CST 2007
Dear List (and especially Bruce)
I recently restarted using Artemis after a hiatus. I seem to be
confused about a key procedure used to worked before (unless I'm deluded).
I load in an Athena project (a single curve to be fitted), and then a
feff file that contains an approximation to my atomic positions (8 atoms).
Then I run feff via artemis, and I guess/set/def the variables for
each path. The paths to sulfur use the variables ampS, delrS, ssS;
those to carbon use ampC, delrC, etc. (Not all variables are floated
independently, but I like to keep the names separate and express
Now suppose I tweak my feff data (in the feff.inp tab of Artemis) and
rerun feff. If I DON'T import any paths at the end, as recommended by
the dialog, the Reff, amp, etc. associated with each path in the "Data
& Paths" panel remain unchanged, while the data for the paths in
"Interpretation" panel get updated. The two columns are now out of
sync, and pressing the Fit button merely redoes the computation using
the old paths.
If I rerun feff and DO import paths at the end, I end up with
duplicate paths; the new ones have the the right Reff etc., but they
use the default variables rather than the ones that I laboriously
associated with the earlier paths.
How can I get paths that have the variable scheme I created, but new
data for each feff run? The only way I seem to be able to do this is
by closing the project and reopening it. But I could swear that
earlier this was not the case.
What am I missing?
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