Hi Carlo, Hope you don't mind my responding to the list. These are questions that I think will be of general interest. I am actually going to split my answers into two emails, both of which will still be rather long -)
I have been working with Artemis over the past few days and I have a couple of questions that I cannot seem to find answers to in the manuals for FEFFIT and Artemis.
OK! You have me up against the wall ;-) Documentation is currently the Artemis' great shortcoming. I apologize that the doc is coming along slowly. FWIW, I have been thinking alot about the doc, but haven't found a lot of time to write.
1. What is the difference between a SET and a DEF quantity. I suspect that it is an issue of being updated or not but I am not sure.
A SET parameter is evaluated at the start of a fit and remains invarient throughout the fit. A DEF parameter is re-evaluated at every iteration of the fit. Typically a def parameter depends on one or more guess parameters. Let's consider a simple example. Suppose that we have a crystal with a nominal lattice constant "a0" and we want to consider the possibility in the fit that the actuall lattice constant deviates from "a0". To do so, we may consider a parameter "delta_a": set a0 3.61 guess delta_a 0.0 Now suppose we want to use "a" (the measured lattice constant) in math expressions for some of our path parameters. Do we say set a a0 + delta_a or def a a0 + delta_a ? The answer is the second one. If make "a" a SET parameter, then a will be fixed to 3.61 at the beginning of the fit and not change. If, however, we make "a" a DEF parameter, then it will be updated every time that "delta_a" is updated during the fit. At the risk of confusing the issue, I feel I should make a connection with Matt's old feffit program. In the old feffit, set parameters behaved like Ifeffit's def parameters. That is, in the old feffit, set parameters were updated throughout the fit. As a rule of thumb for Artemis, if your parameter is a number, make it a set parameter. If it is a math expression, make it a def parameter. HTH, B -- Bruce Ravel ----------------------------------- ravel@phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b 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/