"""Tests for maximum number of function evaluations (max_nfev).""" import numpy as np import pytest from lmfit.lineshapes import gaussian from lmfit.models import GaussianModel, LinearModel from lmfit.minimizer import Minimizer nvarys = 5 methods = ['leastsq', 'least_squares', 'nelder', 'brute', 'ampgo', 'basinopping', 'differential_evolution', 'shgo', 'dual_annealing'] @pytest.fixture def modelGaussian(): """Return data, parameters and Model class for Gaussian + Linear model.""" # generate data with random noise added np.random.seed(7) x = np.linspace(0, 20, 401) y = gaussian(x, amplitude=24.56, center=7.6543, sigma=1.23) y -= 0.20*x + 3.333 + np.random.normal(scale=0.23, size=len(x)) mod = GaussianModel(prefix='peak_') + LinearModel(prefix='bkg_') # make parameters and set bounds pars = mod.make_params(peak_amplitude=21.0, peak_center=7.0, peak_sigma=2.0, bkg_intercept=2, bkg_slope=0.0) pars['bkg_intercept'].set(min=0, max=10, brute_step=5.0) pars['bkg_slope'].set(min=-5, max=5, brute_step=5.0) pars['peak_amplitude'].set(min=20, max=25, brute_step=2.5) pars['peak_center'].set(min=5, max=10, brute_step=2.5) pars['peak_sigma'].set(min=0.5, max=2, brute_step=0.5) return x, y, mod, pars @pytest.fixture def minimizerGaussian(modelGaussian): """Return a Mininizer class for the Gaussian + Linear model.""" x, y, _, pars = modelGaussian def residual(params, x, y): pars = params.valuesdict() model = (gaussian(x, pars['peak_amplitude'], pars['peak_center'], pars['peak_sigma']) + pars['bkg_intercept'] + x*pars['bkg_slope']) return y - model mini = Minimizer(residual, pars, fcn_args=(x, y)) return mini @pytest.mark.parametrize("method", methods) def test_max_nfev_Minimizer(minimizerGaussian, method): """Test the max_nfev argument for all solvers using Minimizer interface.""" if method in ('brute', 'basinhopping'): pytest.xfail('max_nfev not yet supported in {}'.format(method)) # FIXME result = minimizerGaussian.minimize(method=method, max_nfev=10) assert minimizerGaussian.max_nfev == 10 assert result.nfev < 15 assert result.aborted assert not result.errorbars assert not result.success @pytest.mark.parametrize("method", methods) def test_max_nfev_Model(modelGaussian, minimizerGaussian, method): """Test the max_nfev argument for all solvers using Model interfce.""" x, y, mod, pars = modelGaussian out = mod.fit(y, pars, x=x, method=method, max_nfev=10) assert out.max_nfev == 10 assert out.nfev < 15 assert out.aborted assert not out.errorbars assert not out.success @pytest.mark.parametrize("method, default_max_nfev", [('leastsq', 2000*(nvarys+1)), ('least_squares', 1000*(nvarys+1)), ('nelder', 1000*(nvarys+1)), ('brute', np.inf), ('ampgo', 1000000*(nvarys+1)), ('basinhopping', 2000*(nvarys+1)), ('differential_evolution', 1000*(nvarys+1)), ('shgo', 1000000*(nvarys+1)), ('dual_annealing', 1.e7)]) def test_default_max_nfev(modelGaussian, minimizerGaussian, method, default_max_nfev): """Test the default values when setting max_nfev=None.""" if method in ('brute', 'basinhopping'): pytest.xfail('max_nfev not yet supported in {}'.format(method)) # FIXME x, y, mod, pars = modelGaussian result = mod.fit(y, pars, x=x, method=method, max_nfev=None) assert result.max_nfev == default_max_nfev _ = minimizerGaussian.minimize(method=method, max_nfev=None) assert minimizerGaussian.max_nfev == default_max_nfev