mirror of
https://github.com/slsdetectorgroup/aare.git
synced 2026-10-22 09:51:57 +02:00
Erik FröjdhandClaude Fable 5.1
86a773f6db
Bring the dependency-free Levenberg-Marquardt solver from dev/custom-fit in as Minimizer::LevenbergMarquardt next to Minuit2's Migrad (default) and Fumili, selected through the FitModel constructor, SetMinimizer() or the Python `minimizer` argument and property. - FitModel becomes plain data (limits, fixed flags, start values, minimizer settings) with index and limit validation. Minuit2 user parameters are built per pixel in src/FitMinuit2.cpp, the only translation unit that includes Minuit2 headers. - fit_3d fits through a per-thread PixelFitter so the LM path allocates nothing per pixel, and no minimizer allocates a per-pixel result array. - Fixed parameters and parameters ending on a limit report an error of 0 with every minimizer; user start values are applied before the validity check and clamped into the limits. - Minuit2's Fumili cannot converge once a two-sided limit is active, so such pixels are refitted with Migrad. The Minuit2 minimizers keep a wide two-sided range for one-sided limits because Minuit2's one-sided transform converges markedly slower. - The [fit] tests run every scenario through all three minimizers and check that they agree; the benchmark gains LM and data-cube cases. Co-Authored-By: Claude Fable 5.1 <noreply@anthropic.com>
228 lines
7.8 KiB
Python
228 lines
7.8 KiB
Python
# SPDX-License-Identifier: MPL-2.0
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import numpy as np
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import pytest
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import aare
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MINIMIZERS = [
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aare.Minimizer.Migrad,
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aare.Minimizer.Fumili,
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aare.Minimizer.LevenbergMarquardt,
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]
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def gaussian(x, A, mu, sigma):
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return A * np.exp(-0.5 * ((x - mu) / sigma) ** 2)
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def uses_minuit2(minimizer):
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return minimizer != aare.Minimizer.LevenbergMarquardt
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@pytest.fixture(params=MINIMIZERS, ids=lambda m: m.name)
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def minimizer(request):
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return request.param
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@pytest.fixture
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def gaussian_data():
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x = np.linspace(-6.0, 6.0, 61)
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y = gaussian(x, 120.0, 0.8, 1.3)
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y_err = np.ones_like(y)
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return x, y, y_err
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def test_gaussian_model_evaluates_and_fits_data(minimizer):
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x = np.linspace(-5.0, 5.0, 51)
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expected = np.array([20.0, 0.5, 1.2])
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model = aare.Gaussian(minimizer=minimizer)
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y = model(x, expected)
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result = model.fit(x, y)
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np.testing.assert_allclose(result["par"], expected, atol=2e-3)
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def test_minimizer_can_be_selected():
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assert aare.Gaussian().minimizer == aare.Minimizer.Migrad
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assert set(aare.Minimizer.__members__) == {"Migrad", "Fumili", "LevenbergMarquardt"}
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for minimizer in MINIMIZERS:
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assert aare.Gaussian(minimizer=minimizer).minimizer == minimizer
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model = aare.Gaussian()
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model.minimizer = aare.Minimizer.LevenbergMarquardt
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assert model.minimizer == aare.Minimizer.LevenbergMarquardt
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def test_fit_returns_errors_and_chi2(gaussian_data, minimizer):
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x, y, y_err = gaussian_data
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model = aare.Gaussian(compute_errors=True, minimizer=minimizer)
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result = model.fit(x, y, y_err)
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assert set(result) == {"par", "par_err", "chi2"}
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assert result["par"].shape == (3,)
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assert result["par_err"].shape == (3,)
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assert result["chi2"].shape == (1,)
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np.testing.assert_allclose(result["par"], [120.0, 0.8, 1.3], rtol=1e-4)
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np.testing.assert_allclose(
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result["par_err"], [0.361, 0.00451, 0.00451], rtol=2e-2
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)
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assert result["chi2"][0] == pytest.approx(0.0, abs=1e-3)
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without_errors = aare.fit(aare.Gaussian(minimizer=minimizer), x, y)
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assert set(without_errors) == {"par", "chi2"}
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def test_pol1_weighted_errors_match_analytic_formula(minimizer):
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x = np.arange(20, dtype=float)
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y = 2.0 + 0.5 * x
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y_err = 1.0 + 0.1 * x
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w = 1.0 / y_err**2
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S, Sx, Sxx = w.sum(), (w * x).sum(), (w * x * x).sum()
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delta = S * Sxx - Sx * Sx
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result = aare.Pol1(compute_errors=True, minimizer=minimizer).fit(x, y, y_err)
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np.testing.assert_allclose(result["par"], [2.0, 0.5], rtol=1e-6)
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np.testing.assert_allclose(
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result["par_err"],
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[np.sqrt(Sxx / delta), np.sqrt(S / delta)],
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rtol=1e-6,
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)
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def test_fixed_parameter_reports_zero_error(gaussian_data, minimizer):
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x, y, y_err = gaussian_data
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model = aare.Gaussian(compute_errors=True, minimizer=minimizer)
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model.FixParameter("sigma", 1.5)
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result = model.fit(x, y, y_err)
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assert result["par"][2] == 1.5
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assert result["par_err"][2] == 0.0
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assert result["par"][0] == pytest.approx(111.15, rel=1e-3)
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assert result["chi2"][0] == pytest.approx(1684.25, rel=1e-3)
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model.ReleaseParameter("sigma")
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result = model.fit(x, y, y_err)
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assert result["par"][2] == pytest.approx(1.3, rel=1e-4)
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def test_active_limit_ends_on_the_limit(gaussian_data, minimizer):
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x, y, y_err = gaussian_data
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model = aare.Gaussian(compute_errors=True, minimizer=minimizer)
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model.SetParLimits("mu", -5.0, 0.5)
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result = model.fit(x, y, y_err)
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margin = 1e-6 if uses_minuit2(minimizer) else 1e-9
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assert result["par"][1] == pytest.approx(0.5, abs=margin)
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assert result["par_err"][1] == 0.0
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assert result["par"][0] == pytest.approx(116.88, rel=1e-3)
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assert result["chi2"][0] == pytest.approx(4301.95, rel=1e-3)
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inactive = aare.Gaussian(minimizer=minimizer)
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inactive.SetParLimits(1, -5.0, 5.0)
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np.testing.assert_allclose(
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inactive.fit(x, y)["par"], [120.0, 0.8, 1.3], rtol=1e-4
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)
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def test_user_start_value(gaussian_data, minimizer):
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x, y, _ = gaussian_data
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model = aare.Gaussian(minimizer=minimizer)
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model.SetParameter("mu", 0.0)
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np.testing.assert_allclose(model.fit(x, y)["par"], [120.0, 0.8, 1.3], rtol=1e-4)
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def test_max_calls_failure_returns_zeros(gaussian_data, minimizer):
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x, y, y_err = gaussian_data
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model = aare.Gaussian(max_calls=3, compute_errors=True, minimizer=minimizer)
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# start far from the minimum so that no minimizer converges in 3 calls
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model.SetParameter("mu", -3.0)
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model.SetParameter("sigma", 3.0)
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result = model.fit(x, y, y_err)
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assert np.all(result["par"] == 0.0)
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assert np.all(result["par_err"] == 0.0)
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assert np.all(result["chi2"] == 0.0)
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def test_strategy_is_ignored_by_levenberg_marquardt(gaussian_data):
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x, y, _ = gaussian_data
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lm = aare.Minimizer.LevenbergMarquardt
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a = aare.Gaussian(strategy=0, minimizer=lm).fit(x, y)
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b = aare.Gaussian(strategy=1, minimizer=lm).fit(x, y)
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np.testing.assert_array_equal(a["par"], b["par"])
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def test_invalid_parameter_access_raises():
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model = aare.Gaussian()
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assert model.par_names == ["A", "mu", "sigma"]
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assert model.n_par == 3
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with pytest.raises(RuntimeError):
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model.SetParameter("nope", 1.0)
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with pytest.raises(IndexError):
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model.SetParameter(3, 1.0)
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with pytest.raises(RuntimeError):
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model.SetParLimits("mu", 1.0, 1.0)
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@pytest.mark.parametrize("cls", [aare.RisingScurve, aare.FallingScurve])
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def test_scurve_fit(cls, minimizer):
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truth = np.array([10.0, 0.1, 50.0, 3.0, 1000.0, 2.0])
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x = np.linspace(0.0, 100.0, 100)
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model = cls(max_calls=500, compute_errors=True, minimizer=minimizer)
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y = model(x, truth)
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result = model.fit(x, y, np.ones_like(y))
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np.testing.assert_allclose(result["par"], truth, rtol=1e-3)
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assert np.all(result["par_err"] > 0.0)
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@pytest.mark.parametrize("with_errors", [False, True])
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def test_fit_3d_matches_fit_1d(with_errors, minimizer):
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x = np.linspace(-6.0, 6.0, 61)
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rows, cols = 4, 3
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y = np.empty((rows, cols, x.size))
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for r in range(rows):
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for c in range(cols):
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y[r, c] = gaussian(x, 80.0 + 10.0 * r, -0.6 + 0.3 * c, 0.9 + 0.1 * r)
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y_err = np.ones_like(y) if with_errors else None
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model = aare.Gaussian(compute_errors=with_errors, minimizer=minimizer)
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cube = model.fit(x, y, y_err, n_threads=3)
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assert cube["par"].shape == (rows, cols, 3)
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assert cube["chi2"].shape == (rows, cols)
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for r in range(rows):
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for c in range(cols):
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single = model.fit(x, y[r, c], None if y_err is None else y_err[r, c])
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np.testing.assert_allclose(cube["par"][r, c], single["par"], rtol=1e-10)
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assert cube["chi2"][r, c] == pytest.approx(single["chi2"][0], abs=1e-10)
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if with_errors:
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np.testing.assert_allclose(
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cube["par_err"][r, c], single["par_err"], rtol=1e-10
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)
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np.testing.assert_allclose(cube["par"][3, 2], [110.0, 0.0, 1.2], rtol=1e-4, atol=1e-6)
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def test_all_minimizers_agree_on_3d_data_with_errors():
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x = np.linspace(-5.0, 5.0, 51)
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expected = np.array([20.0, 0.5, 1.2])
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single = aare.Gaussian()(x, expected)
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y = np.tile(single, (2, 3, 1))
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y_err = np.ones_like(y)
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results = {
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minimizer: aare.Gaussian(compute_errors=True, minimizer=minimizer).fit(
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x, y, y_err, n_threads=2
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)
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for minimizer in MINIMIZERS
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}
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reference = results[aare.Minimizer.Migrad]
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for minimizer, result in results.items():
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assert result["par"].shape == (2, 3, 3)
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assert result["par_err"].shape == (2, 3, 3)
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np.testing.assert_allclose(result["par"], np.broadcast_to(expected, (2, 3, 3)), atol=2e-3)
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np.testing.assert_allclose(result["chi2"], 0.0, atol=1e-3)
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np.testing.assert_allclose(result["par_err"], reference["par_err"], rtol=2e-2)
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