[Ifeffit] Generating single scattering paths in Artemis
ravel at phys.washington.edu
Thu Jan 6 13:18:57 CST 2005
Carlo asked about a simpler way of doing simple, first-shell analysis
that what Artemis provides. Let's talk about that.
Artemis is complicated program. It may be powerful and effective.
Some of you may like it for what it allows you to do. Some of you may
consider that it competes favorably against other programs in terms of
ease-of-use. Or not. Be that as it may, Artemis is a complicated
program and I will be the first to say so.
I originally designed and started to write Artemis in a way that would
address my analysis needs. I work on some comlicated fitting problems
and delve pretty deeply into the guts of Feff and Ifeffit. Artemis'
first responsibility is to handle *my* needs.
That said, Artemis should not be overtly hostile to novice users.
Indeed, there are a number of features in Artemis that were included
with the novice in mind: automatic generation of guess parameters when
a feff calculation is imported, feedback about unusual values for
fitting variables, and so on.
I am disinclined to make huge changes to how Artemis works. I like
Artemis and it serves my own research needs quite well. The system of
various pages -- atoms, feff.inp, feff interpretation, data, path, GDS
-- works well for me and gives the Artemis user a high degree of
control over the fine details of the fit. That is unlikely to change.
We are left with two topics of conversation: (1) What can be done
within the framework of Artemis to expedite a simple fit? (2) Should
we consider a new application which works differently from Artemis and
which is designed principally to handle the simplest problems?
#2 is a fine topic of conversation and might be an excellent chore for
someone looking to get involved in Ifeffit development.
I have some ideas about #1. So it seems do several people on the
list. My next message will be about that.
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/
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