IPKM/nmreval
17
2
Fork 1
Code Issues 42 Pull Requests Actions Packages Projects Releases Wiki Activity

add isotropic line shift to czjzek #317

Merged
dominik merged 1 commits from add-isotropic-shift into master 2025-07-18 16:44:22 +00:00
Conversation 0 Commits 1 Files Changed 1 +6 -4
1 changed files with 6 additions and 4 deletions
Download Patch File Download Diff File Expand all files Collapse all files
Showing only changes of commit 88962c0e80 - Show all commits

10
src/nmreval/models/wideline.py
View File

@@ -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)
@@ -239,4 +240,5 @@ class CzjzekCT:
@staticmethod @staticmethod
def czjzek(cq, eta, sigma): 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