diff --git a/pes_to_spec/model.py b/pes_to_spec/model.py index 3e8820958af094eb3e6900f2afe4c55940c414c8..9c939d7cdfe40cb93acd11e8ce27d472989ba038 100644 --- a/pes_to_spec/model.py +++ b/pes_to_spec/model.py @@ -122,7 +122,7 @@ class HighResolutionSmoother(TransformerMixin, BaseEstimator): # get the centre value of the energy axis mu = energy[:, n_features//2, np.newaxis] # generate a gaussian - std = self.high_res_sigma*2.355 + std = self.high_res_sigma/2.355 gaussian = np.exp(-0.5*(energy - mu)**2/std**2) gaussian /= np.sum(gaussian, axis=1, keepdims=True) # apply it to the data @@ -910,7 +910,7 @@ class Model(TransformerMixin, BaseEstimator): self.auto_corr = np.real(self.auto_corr) self.auto_corr /= np.amax(self.auto_corr) try: - self.resulution = get_resolution(e_axis, self.auto_corr) + self.resulution = get_resolution(e_axis - np.mean(e_axis), self.auto_corr) finally: self.resolution = -1.0 #print("Resolution:", self.resolution)