How to use the lmfit.models.VoigtModel function in lmfit

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github lmfit / lmfit-py / tests / test_covariance_matrix.py View on Github external
def test_numdifftools_with_bounds(fit_method):
    pytest.importorskip("numdifftools")
    if fit_method in ['shgo', 'dual_annealing']:
        pytest.importorskip("scipy", minversion="1.2")

    # load data to be fitted
    data = np.loadtxt(os.path.join(os.path.dirname(__file__), '..', 'examples',
                                   'test_peak.dat'))
    x = data[:, 0]
    y = data[:, 1]

    # define the model and initialize parameters
    mod = VoigtModel()
    params = mod.guess(y, x=x)
    params['amplitude'].set(min=25, max=70)
    params['sigma'].set(max=1)
    params['center'].set(min=5, max=15)

    # do fit, here with leastsq model
    result = mod.fit(y, params, x=x, method='leastsq')

    result_ndt = mod.fit(y, params, x=x, method=fit_method)

    # assert that fit converged to the same result
    vals = [result.params[p].value for p in result.params.valuesdict()]
    vals_ndt = [result_ndt.params[p].value for p in result_ndt.params.valuesdict()]
    assert_allclose(vals_ndt, vals, rtol=0.1)
    assert_allclose(result_ndt.chisqr, result.chisqr, rtol=1e-5)
github lmfit / lmfit-py / tests / test_saveload.py View on Github external
def test_saveload_usersyms():
    """Test save/load of modelresult with non-trivial user symbols,
    this example uses a VoigtModel, wheree `wofz()` is used in a
    constraint expression"""
    x = np.linspace(0, 20, 501)
    y = gaussian(x, 1.1, 8.5, 2) + lorentzian(x, 1.7, 8.5, 1.5)
    np.random.seed(20)
    y = y + np.random.normal(size=len(x), scale=0.025)

    model = VoigtModel()
    pars = model.guess(y, x=x)
    result = model.fit(y, pars, x=x)

    savefile = 'tmpvoigt_modelresult.sav'
    save_modelresult(result, savefile)

    assert_param_between(result.params['sigma'], 0.7, 2.1)
    assert_param_between(result.params['center'], 8.4, 8.6)
    assert_param_between(result.params['height'], 0.2, 1.0)

    time.sleep(0.25)
    result2 = load_modelresult(savefile)

    assert_param_between(result2.params['sigma'], 0.7, 2.1)
    assert_param_between(result2.params['center'], 8.4, 8.6)
    assert_param_between(result2.params['height'], 0.2, 1.0)
github lmfit / lmfit-py / tests / test_least_squares.py View on Github external
def test_least_squares_cov_x(peakdata, bounds):
    """Test calculation of cov. matrix from Jacobian, with/without bounds."""
    x = peakdata[0]
    y = peakdata[1]

    # define the model and initialize parameters
    mod = VoigtModel()
    params = mod.guess(y, x=x)

    if bounds:
        params['amplitude'].set(min=25, max=70)
        params['sigma'].set(min=0, max=1)
        params['center'].set(min=5, max=15)
    else:
        params['sigma'].set(min=-np.inf)

    # do fit with least_squares and leastsq algorithm
    result = mod.fit(y, params, x=x, method='least_squares')
    result_lsq = mod.fit(y, params, x=x, method='leastsq')

    # assert that fit converged to the same result
    vals = [result.params[p].value for p in result.params.valuesdict()]
    vals_lsq = [result_lsq.params[p].value for p in
github lmfit / lmfit-py / tests / test_covariance_matrix.py View on Github external
def test_bounds_expression():
    # load data to be fitted
    data = np.loadtxt(os.path.join(os.path.dirname(__file__), '..', 'examples',
                                   'test_peak.dat'))
    x = data[:, 0]
    y = data[:, 1]

    # define the model and initialize parameters
    mod = VoigtModel()
    params = mod.guess(y, x=x)
    params['amplitude'].set(min=0, max=100)
    params['center'].set(min=5, max=10)

    # do fit, here with leastsq model
    result = mod.fit(y, params, x=x)

    # assert that stderr and correlations are correct [cf. lmfit v0.9.10]
    assert_almost_equal(result.params['sigma'].stderr, 0.00368468, decimal=6)
    assert_almost_equal(result.params['center'].stderr, 0.00505496, decimal=6)
    assert_almost_equal(result.params['amplitude'].stderr, 0.13861506,
                        decimal=6)
    assert_almost_equal(result.params['gamma'].stderr, 0.00368468, decimal=6)
    assert_almost_equal(result.params['fwhm'].stderr, 0.00806917, decimal=6)
    assert_almost_equal(result.params['height'].stderr, 0.03009459, decimal=6)
github lmfit / lmfit-py / tests / test_lineshapes_models.py View on Github external
def test_height_fwhm_calculation(peakdata):
    """Test for correctness of height and FWHM calculation."""
    # mu = 0
    # variance = 1.0
    # sigma = np.sqrt(variance)
    # x = np.linspace(mu - 20*sigma, mu + 20*sigma, 100.0)
    # y = norm.pdf(x, mu, 1)
    x = peakdata[0]
    y = peakdata[1]
    check_height_fwhm(x, y, lineshapes.voigt, models.VoigtModel())
    check_height_fwhm(x, y, lineshapes.pvoigt, models.PseudoVoigtModel())
    check_height_fwhm(x, y, lineshapes.pearson7, models.Pearson7Model())
    check_height_fwhm(x, y, lineshapes.moffat, models.MoffatModel())
    check_height_fwhm(x, y, lineshapes.students_t, models.StudentsTModel())
    check_height_fwhm(x, y, lineshapes.breit_wigner, models.BreitWignerModel())
    check_height_fwhm(x, y, lineshapes.damped_oscillator,
                      models.DampedOscillatorModel())
    check_height_fwhm(x, y, lineshapes.dho,
                      models.DampedHarmonicOscillatorModel())
    check_height_fwhm(x, y, lineshapes.expgaussian,
                      models.ExponentialGaussianModel())
    check_height_fwhm(x, y, lineshapes.skewed_gaussian,
                      models.SkewedGaussianModel())
    check_height_fwhm(x, y, lineshapes.donaich, models.DonaichModel())
    x = x-9  # Lognormal will only fit peaks with centers < 1
    check_height_fwhm(x, y, lineshapes.lognormal, models.LognormalModel())
github lmfit / lmfit-py / tests / test_params_set.py View on Github external
def test_param_set():
    np.random.seed(2015)
    x = np.arange(0, 20, 0.05)
    y = gaussian(x, amplitude=15.43, center=4.5, sigma=2.13)
    y = y + 0.05 - 0.01*x + np.random.normal(scale=0.03, size=len(x))

    model  = VoigtModel()
    params = model.guess(y, x=x)

    # test #1:  gamma is constrained to equal sigma
    assert(params['gamma'].expr == 'sigma')
    params.update_constraints()
    sigval = params['sigma'].value
    assert_allclose(params['gamma'].value, sigval, 1e-4, 1e-4, '', True)

    # test #2: explicitly setting a param value should work, even when
    #          it had been an expression.  The value will be left as fixed
    gamval = 0.87543
    params['gamma'].set(value=gamval)
    assert(params['gamma'].expr is None)
    assert(not params['gamma'].vary)
    assert_allclose(params['gamma'].value, gamval, 1e-4, 1e-4, '', True)
github lmfit / lmfit-py / tests / test_lineshapes_models.py View on Github external
def test_height_and_fwhm_expression_evalution_in_builtin_models():
    """Assert models do not throw an ZeroDivisionError."""
    mod = models.GaussianModel()
    params = mod.make_params(amplitude=1.0, center=0.0, sigma=0.9)
    params.update_constraints()

    mod = models.LorentzianModel()
    params = mod.make_params(amplitude=1.0, center=0.0, sigma=0.9)
    params.update_constraints()

    mod = models.SplitLorentzianModel()
    params = mod.make_params(amplitude=1.0, center=0.0, sigma=0.9, sigma_r=1.0)
    params.update_constraints()

    mod = models.VoigtModel()
    params = mod.make_params(amplitude=1.0, center=0.0, sigma=0.9, gamma=1.0)
    params.update_constraints()

    mod = models.PseudoVoigtModel()
    params = mod.make_params(amplitude=1.0, center=0.0, sigma=0.9, fraction=0.5)
    params.update_constraints()

    mod = models.MoffatModel()
    params = mod.make_params(amplitude=1.0, center=0.0, sigma=0.9, beta=0.0)
    params.update_constraints()

    mod = models.Pearson7Model()
    params = mod.make_params(amplitude=1.0, center=0.0, sigma=0.9, expon=1.0)
    params.update_constraints()

    mod = models.StudentsTModel()
github lmfit / lmfit-py / tests / test_lineshapes_models.py View on Github external
assert_allclose(pars['g_sigma'].value, 1.3, rtol=1)

    mod = models.LorentzianModel(prefix='l_')
    pars = mod.guess(y, x=x)
    assert_allclose(pars['l_amplitude'].value, 3, rtol=2)
    assert_allclose(pars['l_center'].value, 0.25, rtol=1)
    assert_allclose(pars['l_sigma'].value, 1.3, rtol=1)

    mod = models.SplitLorentzianModel(prefix='s_')
    pars = mod.guess(y, x=x)
    assert_allclose(pars['s_amplitude'].value, 3, rtol=2)
    assert_allclose(pars['s_center'].value, 0.25, rtol=1)
    assert_allclose(pars['s_sigma'].value, 1.3, rtol=1)
    assert_allclose(pars['s_sigma_r'].value, 1.3, rtol=1)

    mod = models.VoigtModel(prefix='l_')
    pars = mod.guess(y, x=x)
    assert_allclose(pars['l_amplitude'].value, 3, rtol=2)
    assert_allclose(pars['l_center'].value, 0.25, rtol=1)
    assert_allclose(pars['l_sigma'].value, 1.3, rtol=1)

    mod = models.SkewedVoigtModel(prefix='l_')
    pars = mod.guess(y, x=x)
    assert_allclose(pars['l_amplitude'].value, 3, rtol=2)
    assert_allclose(pars['l_center'].value, 0.25, rtol=1)
    assert_allclose(pars['l_sigma'].value, 1.3, rtol=1)
github lmfit / lmfit-py / examples / doc_builtinmodels_peakmodels.py View on Github external
# Lorentzian model
mod = LorentzianModel()
pars = mod.guess(y, x=x)
out = mod.fit(y, pars, x=x)

print(out.fit_report(min_correl=0.25))

plt.figure()
plt.plot(x, y, 'b-')
plt.plot(x, out.best_fit, 'r-', label='Lorentzian Model')
plt.legend(loc='best')
plt.show()


# Voigt model
mod = VoigtModel()
pars = mod.guess(y, x=x)
out = mod.fit(y, pars, x=x)

print(out.fit_report(min_correl=0.25))

fig, axes = plt.subplots(1, 2, figsize=(12.8, 4.8))

axes[0].plot(x, y, 'b-')
axes[0].plot(x, out.best_fit, 'r-', label='Voigt Model\ngamma constrained')
axes[0].legend(loc='best')

# free gamma parameter
pars['gamma'].set(value=0.7, vary=True, expr='')
out_gamma = mod.fit(y, pars, x=x)
axes[1].plot(x, y, 'b-')
axes[1].plot(x, out_gamma.best_fit, 'r-', label='Voigt Model\ngamma unconstrained')
github Ulm-IQO / qudi / tools / fit_logic_standalone.py View on Github external
mod, params = qudi_fitting.make_lorentzian_model()
    p=Parameters()

    params.add('amplitude',value=30.)
    params.add('center',value=920.)
    params.add('sigma',value=10)
    params.add('c',value=10.)

    data_noisy = (mod.eval(x=x_axis, params=params)
                            + 0.2*np.random.normal(size=x_axis.shape))

    para=Parameters()
#            para.add('sigma',value=p['sigma'].value)
#            para.add('amplitude',value=p['amplitude'].value)

    voigt_mod = models.VoigtModel()

    plt.figure()
    plt.plot(x_axis, data_noisy, label='measured data')
    plt.xlabel('Time micro-s')
    plt.ylabel('signal')
    plt.legend(bbox_to_anchor=(0., 1.02, 1., .102), loc=3,
               ncol=2, mode="expand", borderaxespad=0.)
    plt.show()


    error, amplitude, x_zero, sigma, offset = qudi_fitting.estimate_lorentzpeak(x_axis, data_noisy)

#    data_noisy = data_noisy - data_noisy.min()

#    params = voigt_mod.make_params()
    params = mod.make_params()