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feffit — a pure-Rust port of xraylarch's larch/xafs/feffit.py.
This crate fits a sum of Feff paths to experimental EXAFS chi(k). It builds
on [feffdat] (the per-path EXAFS equation) and xafsft (the Fourier
transforms and FT windows).
This milestone provides the residual core: a [Transform] (the k/R FT
configuration with cached windows) and a [DataSet] that produces the fit
residual for fixed numeric path parameters in k/R/q space, for one or more
k-weights (a list-valued kweight concatenates the per-k-weight residuals).
Verified against larch's FeffitDataSet._residual to FFT round-off.
It also provides the end-to-end fit ([fit::feffit]): the global
parameter/constraint system ([params]) drives per-path parameter
expressions through the residual core and the MINPACK Levenberg-Marquardt
minimiser ([lm]), then computes the fit statistics and propagates the
parameter uncertainties onto the constraint and path parameters by
forward-mode automatic differentiation (stderr(f) = sqrt(gᵀ C g), the
first-order propagation larch performs with the uncertainties package).
Verified against larch's feffit() on a two-path Cu fit.
The sigma2_eins/sigma2_debye Debye-Waller constraint helpers are
available in path expressions, bound to each path's geometry through a
[crate::params::FuncCtx].
After a fit, [DataSet::save_outputs] forward/back-transforms the data and
model (and optionally each path) χ(k) into χ(R)/χ(q) output arrays (larch
save_outputs/_xafsft).
Background refinement ([DataSet::enable_refine_bkg]) fits a cubic B-spline
background as extra variables (larch refine_bkg), with the FITPACK spline
pieces in [bkg].
Not yet ported: the GNXAS g(r) model.