diff --git a/pes_to_spec/model.py b/pes_to_spec/model.py index 8b47e612d1f07630769c24088194be5432ced864..7bb760ac4afbe5d7d5bfcab82607c549c096ad4c 100644 --- a/pes_to_spec/model.py +++ b/pes_to_spec/model.py @@ -937,13 +937,13 @@ class Model(TransformerMixin, BaseEstimator): E = np.fft.fftfreq(len(e), de) e_axis = np.linspace(-0.5*(e[-1] - e[0]), 0.5*(e[-1] - e[0]), len(e)) # generate a gaussian - gaussian = np.exp(-0.5*(e_axis)**2/self.high_res_sigma**2) - gaussian /= np.sum(gaussian, axis=0, keepdims=True) - gaussian = np.clip(gaussian, a_min=1e-6, a_max=None) - gaussian_ft = np.fft.fft(gaussian) + #gaussian = np.exp(-0.5*(e_axis)**2/self.high_res_sigma**2) + #gaussian /= np.sum(gaussian, axis=0, keepdims=True) + #gaussian = np.clip(gaussian, a_min=1e-6, a_max=None) + #gaussian_ft = np.fft.fft(gaussian) H = np.mean(Z/D, axis=0) - N = np.absolute(gaussian_ft*V)**2 + N = np.absolute(V)**2 S = np.mean(np.absolute(D)**2, axis=0) H2 = np.absolute(H)**2 nonzero = np.absolute(H) > 0.2