User-adjustable initial guesses for decay and peak fits (v0.1.4) - #63
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fit_exp_decay (and fit_decay_irf) gain tau0/amplitude0/offset0/beta0 keyword overrides: guesses are still estimated from the data, and any user-supplied value replaces the corresponding automatic one. Scalars for n_exp = 1; for n_exp > 1 a vector whose entries are numbers or nothing (nothing = keep the automatic guess for that component). tau0 must be positive, beta0 in (0, 1] and stretched-only. fit_peaks' automatic guess construction is exposed as the public initial_peak_guesses(x, y; ...) -> (p0, n_peaks, peak_params, baseline_order), and fit_peaks now builds its automatic p0 through it, so a GUI can show the exact vector, let the user edit slots, and pass it back via the existing p0 keyword. Bump to 0.1.4. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Degenerate input (empty, <5 points, mismatched lengths) now throws ArgumentError instead of surfacing a reduce-over-empty error from the peak-detection internals — callers that map ArgumentError to a client error (QPSLab's guess endpoint) rely on this. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
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Adds user-adjustable initial guesses to the fitting API, the upstream half of QPSLab's "adjust p0 for fits" feature (the GUI lets a user type per-parameter seeds when the automatic guess converges badly).
fit_exp_decay / fit_decay_irf
New keywords
tau0,amplitude0,offset0,beta0. Semantics: automatic guesses are computed exactly as before, then any user-supplied value replaces the corresponding automatic one.n_exp = 1: numbers.n_exp > 1: vectors of lengthn_expwhose entries are numbers ornothing(nothing= keep the automatic guess for that component), e.g.tau0 = [nothing, 50.0].tau0entries must be positive and finite;beta0in(0, 1]and only withmodel = :stretched; wrong-length vectors throwArgumentError.initial_peak_guesses (new export)
initial_peak_guesses(x, y; model, n_peaks, peaks, baseline_order, min_prominence)returns(p0, n_peaks, peak_params, baseline_order)— the exact automatic parameter vectorfit_peakswould use, without fitting.fit_peaksnow builds its automaticp0through this function, so the two cannot drift. A GUI shows the vector in editable fields and passes the edited copy back viafit_peaks' existingp0keyword.Tests / docs
Full suite passes (1932/1932): new testsets cover override convergence on every model path, partial overrides,
nothing-entry vectors, all validation errors, and guess↔fit round-tripping. Docstrings updated;initial_peak_guessesadded to the peak-fitting reference page.Version bumped to 0.1.4. After merge this should be registered (QPSLab's companion branch requires
OpticalSpectroscopy = "0.1.4").🤖 Generated with Claude Code