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czjzek #315

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dominik wants to merge 2 commits from czjzek into master
pull from: czjzek
merge into: IPKM:master
Conversation 0 Commits 2 Files Changed 2 +79 -4
2 changed files with 79 additions and 4 deletions
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src/nmreval/models/wideline.py
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@@ -176,8 +176,8 @@ class CzjzekCT:
type = 'Spectrum' type = 'Spectrum'
name = 'Czjzek (Central Line)' name = 'Czjzek (Central Line)'
equation = '' equation = ''
params = ['A', r'\sigma', 'GB', r'\omega_{L}'] params = ['A', r'\sigma', r'f_{iso}', 'GB', r'\omega_{L}']
bounds = [(0, None), (0, None), (0, None), (0, None)] bounds = [(0, None), (0, None), (None, None), (0, None), (0, None)]
choices = [('Spin', 'spin', {'3/2': 1.5, '5/2': 2.5}), choices = [('Spin', 'spin', {'3/2': 1.5, '5/2': 2.5}),
('Broadening', 'broad', {'Gaussian': 'g', 'Lorentzian': 'l'})] ('Broadening', 'broad', {'Gaussian': 'g', 'Lorentzian': 'l'})]
@@ -186,6 +186,7 @@ class CzjzekCT:
x: np.ndarray, x: np.ndarray,
c: float, c: float,
sigma: float, sigma: float,
f_iso: float,
gb: float, gb: float,
f_l: float, f_l: float,
spin: float = 1.5, spin: float = 1.5,
@@ -218,7 +219,7 @@ class CzjzekCT:
orient += prefactor_b * cos_theta_square orient += prefactor_b * cos_theta_square
orient += prefactor_c orient += prefactor_c
vQ = -orient[..., None] * coupling[None, None, :] vQ = -(orient[..., None] * coupling[None, None, :]) + f_iso
weights = np.ones_like(vQ) * dist weights = np.ones_like(vQ) * dist
bins = _make_bins(x) bins = _make_bins(x)