diff --git a/src/nmreval/models/wideline.py b/src/nmreval/models/wideline.py index 79ec918..301463a 100644 --- a/src/nmreval/models/wideline.py +++ b/src/nmreval/models/wideline.py @@ -176,8 +176,8 @@ class CzjzekCT: type = 'Spectrum' name = 'Czjzek (Central Line)' equation = '' - params = ['A', r'\sigma', 'GB', r'\omega_{L}'] - bounds = [(0, None), (0, None), (0, None), (0, None)] + params = ['A', r'\sigma', r'f_{iso}', 'GB', r'\omega_{L}'] + bounds = [(0, None), (0, None), (None, None), (0, None), (0, None)] choices = [('Spin', 'spin', {'3/2': 1.5, '5/2': 2.5}), ('Broadening', 'broad', {'Gaussian': 'g', 'Lorentzian': 'l'})] @@ -186,6 +186,7 @@ class CzjzekCT: x: np.ndarray, c: float, sigma: float, + f_iso: float, gb: float, f_l: float, spin: float = 1.5, @@ -218,7 +219,7 @@ class CzjzekCT: orient += prefactor_b * cos_theta_square orient += prefactor_c - vQ = -orient[..., None] * coupling[None, None, :] + vQ = -(orient[..., None] * coupling[None, None, :]) + f_iso weights = np.ones_like(vQ) * dist bins = _make_bins(x) @@ -239,4 +240,5 @@ class CzjzekCT: @staticmethod def czjzek(cq, eta, sigma): - return np.exp(-cq ** 2 * (1 + eta**2 / 3) / 2 / sigma**2) * cq**4 * eta * (1 - eta**2 / 9) * np.sqrt(2 / np.pi) / sigma**5 + return np.exp(-cq ** 2 * (1 + eta ** 2 / 3) / 2 / sigma ** 2) * cq ** 4 * eta * ( + 1 - eta ** 2 / 9) * np.sqrt(2 / np.pi) / sigma ** 5