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increase accuracy of dHKL from harmonic expansion #146

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Nov 28, 2023
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increase accuracy of dHKL from harmonic expansion #146

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5 changes: 4 additions & 1 deletion careless/utils/laue.py
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Original file line number Diff line number Diff line change
Expand Up @@ -71,8 +71,11 @@ def expand_harmonics(ds, dmin=None, wavelength_key='Wavelength'):
ds = ds.iloc[idx]
ds.reset_index(inplace=True, drop=True)
ds['H_0'],ds['K_0'],ds['L_0'] = H_0[idx].T
ds['dHKL'] = (d_0[idx] / n)
ds[wavelength_key] = (Wavelength_0[idx] / n)
ds['H'],ds['K'],ds['L'] = (n[:,None] * H_0[idx]).T

#Update dHKL using the cell and not harmonics
#d_0[idx] / n is not numerically precise enough
ds.compute_dHKL(inplace=True)

return ds
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