cu = read_ascii('../xafsdata/cu_metal_rt.xdi') autobk(cu.energy, cu.mutrans, group=cu, rbkg=1.0, kw=1) fitparams = group(amp = guess(1), de0 = guess(0.1), ss2 = guess(0.002), delr = guess(0.) ) path1 = feffpath('feffcu01.dat', s02 = 'amp', e0 = 'de0', sigma2 = 'ss2', deltar = 'delr') trans = feffit_transform(kmin=3, kmax=17, kw=2, dk=3, window='hanning', rmin=1.4, rmax=3.0) # to set data uncertainty use either # cu.epsilon_k = 0.003 # cu.epsilon_k = 0.002 + arange(len(cu.k)) * 0.0003 # so that epsilon_k is a single value or the same length as cu.k. # or pass epsilon_k as an argument to feffit_dataset() d1 = feffit_dataset(data=cu, pathlist=[path1], transform=trans, epsilon_k=0.003) out = feffit(fitparams, d1) print( fit_report(fitparams)) newplot(d1.data.r, d1.data.chir_mag, color='blue', label='data', show_legend=True,xlabel=r'$R \rm(\AA)$', xmax=6) plot(d1.model.r, d1.model.chir_mag, color='red', label='fit') plot(d1.data.r, d1.data.chir_re, color='blue', label='') plot(d1.model.r, d1.model.chir_re, color='red', label='')