[Ifeffit] residual in non-equally spaced data
newville at cars.uchicago.edu
Sun May 21 13:23:01 CDT 2006
Yes, I believe that Artemis calculates the residual
incorrectly for chi(k) data which is not on the strictly
uniform k-grid [0.0,0.05,0.10,...] Ang^-1.
Ifeffit does the fit correctly (it internally interpolates
the data to the uniform grid), and writes the best-fit
result with this k-grid (and this is a feature, not a
bug). Artemis calculates the residual itself, and
doesn't check if the k-array for data and fit match.
Sorry for the trouble, and hope that helps. Both
Bruce and I have been swamped with other work
the last year or so that such bug fixes take a lot of
time to get fully resolved and released.
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