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add isotropic line shift to czjzek

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This commit is contained in:
Dominik Demuth
2025-07-18 18:38:27 +02:00
parent 428296fa2a
commit a6fed1a3f0
1 changed files with 4 additions and 3 deletions
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7
src/nmreval/models/wideline.py
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@@ -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)