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                # Copyright 2014 Diamond Light Source Ltd.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                #  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                # Licensed under the Apache License, Version 2.0 (the "License");  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                # you may not use this file except in compliance with the License.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                # You may obtain a copy of the License at  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                #  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                #     http://www.apache.org/licenses/LICENSE-2.0  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                #  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                # Unless required by applicable law or agreed to in writing, software  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                # distributed under the License is distributed on an "AS IS" BASIS,  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                # See the License for the specific language governing permissions and  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                # limitations under the License.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                """  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                .. module:: base_fluo_fitter  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                   :platform: Unix  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                   :synopsis: a base fitting plugin  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                .. moduleauthor:: Aaron Parsons <[email protected]>  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                """  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                import logging  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from savu.plugins.plugin import Plugin  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from savu.plugins.driver.cpu_plugin import CpuPlugin  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                import peakutils as pe  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                import numpy as np  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                import xraylib as xl  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from flupy.algorithms.xrf_calculations.transitions_and_shells import \  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    shells, transitions  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from flupy.algorithms.xrf_calculations.escape import *  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from flupy.xrf_data_handling import XRFDataset  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from copy import deepcopy  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                class BaseFluoFitter(Plugin, CpuPlugin):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    """  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    This plugin fits peaks. Either XRD or XRF for now.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    :param in_datasets: Create a list of the dataset(s). Default: [].  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    :param out_datasets: A. Default: ["FitWeights", "FitWidths", "FitAreas", "residuals"].  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    :param width_guess: An initial guess at the width. Default: 0.02.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    :param mono_energy: the mono energy. Default: 18.0.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    :param peak_shape: Which shape do you want. Default: "gaussian".  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    :param pileup_cutoff_keV: The cut off. Default: 5.5.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    :param include_pileup: Include pileup. Default: 1.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    :param include_escape: Include escape. Default: 1.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    :param fitted_energy_range_keV: The fitted energy range. Default: [2.,18.].  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    :param elements: The fitted elements. Default: ['Zn','Cu', 'Ar'].  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    """  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def __init__(self, name="BaseFluoFitter"):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        super(BaseFluoFitter, self).__init__(name)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def base_pre_process(self):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        in_meta_data = self.get_in_meta_data()[0]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        try:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            _foo = in_meta_data.get("PeakIndex")[0] | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            logging.debug('Using the positions in the peak index') | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        except KeyError:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            logging.debug("No Peak Index in the metadata") | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            logging.debug("Calculating the positions from energy") | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                #             idx = self.setPositions(in_meta_data)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            logging.debug("The index is"+str(self.idx)) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            in_meta_data.set('PeakIndex', self.idx) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            in_meta_data.set('PeakEnergy', self.axis[self.idx]) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def setup(self):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        # set up the output datasets that are created by the plugin  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        logging.debug('setting up the fluorescence fitting') | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        in_dataset, out_datasets = self.get_datasets()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        in_pData, out_pData = self.get_plugin_datasets()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        in_meta_data = in_dataset[0].meta_data  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        shape = in_dataset[0].get_shape()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        in_pData[0].plugin_data_setup('SPECTRUM', self.get_max_frames()) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        axis_labels = ['-1.PeakIndex.pixel.unit']  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        pattern_list = ['SINOGRAM', 'PROJECTION']  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        fitAreas = out_datasets[0]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        fitWidths = out_datasets[1]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        fitHeights = out_datasets[2]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.length = shape[-1]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        idx = self.setPositions(in_meta_data)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        logging.debug("in the setup the index is"+str(idx)) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        numpeaks = len(idx)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        new_shape = shape[:-1] + (numpeaks,)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        channel = {'core_dims': (-1,), 'slice_dims': list(range(len(shape)-1))} | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        fitAreas.create_dataset(patterns={in_dataset[0]: pattern_list}, | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                                axis_labels={in_dataset[0]: axis_labels}, | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                                shape=new_shape)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        fitAreas.add_pattern("CHANNEL", **channel) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        out_pData[0].plugin_data_setup('CHANNEL', self.get_max_frames()) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        fitWidths.create_dataset(patterns={in_dataset[0]: pattern_list}, | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                                 axis_labels={in_dataset[0]: axis_labels}, | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                                 shape=new_shape)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        fitWidths.add_pattern("CHANNEL", **channel) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        out_pData[1].plugin_data_setup('CHANNEL', self.get_max_frames()) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        fitHeights.create_dataset(patterns={in_dataset[0]: pattern_list}, | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                                  axis_labels={in_dataset[0]: axis_labels}, | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                                  shape=new_shape)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        fitHeights.add_pattern("CHANNEL", **channel) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        out_pData[2].plugin_data_setup('CHANNEL', self.get_max_frames()) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        residuals = out_datasets[3]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        residuals.create_dataset(in_dataset[0])  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        residuals.set_shape(shape[:-1]+(len(self.axis),))  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        out_pData[3].plugin_data_setup('SPECTRUM', self.get_max_frames()) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        for i in range(len(out_datasets)):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            out_datasets[i].meta_data = deepcopy(in_meta_data)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            mData = out_datasets[i].meta_data  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            mData.set("PeakEnergy", self.axis[self.idx]) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            mData.set('PeakIndex', self.idx) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def setPositions(self, in_meta_data):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        paramdict = XRFDataset().paramdict  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        paramdict["FitParams"]["pileup_cutoff_keV"] = \  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            self.parameters["pileup_cutoff_keV"]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        paramdict["FitParams"]["include_pileup"] = \  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            self.parameters["include_pileup"]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        paramdict["FitParams"]["include_escape"] = \  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    127
                 | 
                                    
                                                     | 
                
                 | 
                            self.parameters["include_escape"]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    128
                 | 
                                    
                                                     | 
                
                 | 
                        paramdict["FitParams"]["fitted_energy_range_keV"] = \  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    129
                 | 
                                    
                                                     | 
                
                 | 
                            self.parameters["fitted_energy_range_keV"]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    130
                 | 
                                    
                                                     | 
                
                 | 
                        if self.parameters['mono_energy'] is None:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    131
                 | 
                                    
                                                     | 
                
                 | 
                            paramdict["Experiment"]["incident_energy_keV"] = \  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    132
                 | 
                                    
                                                     | 
                
                 | 
                                in_meta_data.get("mono_energy") | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    133
                 | 
                                    
                                                     | 
                
                 | 
                        else:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    134
                 | 
                                    
                                                     | 
                
                 | 
                            paramdict["Experiment"]["incident_energy_keV"] = \  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    135
                 | 
                                    
                                                     | 
                
                 | 
                                self.parameters['mono_energy']  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    136
                 | 
                                    
                                                     | 
                
                 | 
                        paramdict["Experiment"]["elements"] = \  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    137
                 | 
                                    
                                                     | 
                
                 | 
                            self.parameters["elements"]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    138
                 | 
                                    
                                                     | 
                
                 | 
                        engy = self.findLines(paramdict)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    139
                 | 
                                    
                                                     | 
                
                 | 
                        # make it an index since this is what find peak will also give us  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    140
                 | 
                                    
                                                     | 
                
                 | 
                #         print 'basefluo meta is:'+str(in_meta_data.get_dictionary().keys())  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    141
                 | 
                                    
                                                     | 
                
                 | 
                        axis = self.axis = in_meta_data.get("energy") | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    142
                 | 
                                    
                                                     | 
                
                 | 
                        dq = axis[1]-axis[0]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    143
                 | 
                                    
                                                     | 
                
                 | 
                        logging.debug("the peak energies are:"+str(engy)) | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    144
                 | 
                                    
                                                     | 
                
                 | 
                        logging.debug("the offset is"+str(axis[0])) | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    145
                 | 
                                    
                                                     | 
                
                 | 
                        self.idx = np.round((engy-axis[0])/dq).astype(int)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    146
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    147
                 | 
                                    
                                                     | 
                
                 | 
                        return self.idx  | 
            
            
                                                                                                            
                                                                
            
                                    
            
            
                | 
                    148
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    149
                 | 
                                    
                                                     | 
                
                 | 
                    def findLines(self, paramdict=XRFDataset().paramdict):  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    150
                 | 
                                    
                                                     | 
                
                 | 
                        """  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    151
                 | 
                                    
                                                     | 
                
                 | 
                        Calculates the line energies to fit  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    152
                 | 
                                    
                                                     | 
                
                 | 
                        """  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    153
                 | 
                                    
                                                     | 
                
                 | 
                        # Incident Energy  used in the experiment  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    154
                 | 
                                    
                                                     | 
                
                 | 
                        # Energy range to use for fitting  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    155
                 | 
                                    
                                                     | 
                
                 | 
                        pileup_cut_off = paramdict["FitParams"]["pileup_cutoff_keV"]  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    156
                 | 
                                    
                                                     | 
                
                 | 
                        include_pileup = paramdict["FitParams"]["include_pileup"]  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    157
                 | 
                                    
                                                     | 
                
                 | 
                        include_escape = paramdict["FitParams"]["include_escape"]  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    158
                 | 
                                    
                                                     | 
                
                 | 
                        fitting_range = paramdict["FitParams"]["fitted_energy_range_keV"]  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    159
                 | 
                                    
                                                     | 
                
                 | 
                #         x = paramdict["FitParams"]["mca_energies_used"]  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    160
                 | 
                                    
                                                     | 
                
                 | 
                        energy = paramdict["Experiment"]["incident_energy_keV"]  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    161
                 | 
                                    
                                                     | 
                
                 | 
                        detectortype = 'Vortex_SDD_Xspress'  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    162
                 | 
                                    
                                                     | 
                
                 | 
                        fitelements = paramdict["Experiment"]["elements"]  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    163
                 | 
                                    
                                                     | 
                
                 | 
                        peakpos = []  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    164
                 | 
                                    
                                                     | 
                
                 | 
                        escape_peaks = []  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    165
                 | 
                                    
                                                     | 
                
                 | 
                        for _j, el in enumerate(fitelements):  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    166
                 | 
                                    
                                                     | 
                
                 | 
                            z = xl.SymbolToAtomicNumber(str(el))  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    167
                 | 
                                    
                                                     | 
                
                 | 
                            for i, shell in enumerate(shells):  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    168
                 | 
                                    
                                                     | 
                
                 | 
                                if(xl.EdgeEnergy(z, shell) < energy - 0.5):  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    169
                 | 
                                    
                                                     | 
                
                 | 
                                    linepos = 0.0  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    170
                 | 
                                    
                                                     | 
                
                 | 
                                    count = 0.0  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    171
                 | 
                                    
                                                     | 
                
                 | 
                                    for line in transitions[i]:  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    172
                 | 
                                    
                                                     | 
                
                 | 
                                        en = xl.LineEnergy(z, line)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    173
                 | 
                                    
                                                     | 
                
                 | 
                                        if(en > 0.0):  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    174
                 | 
                                    
                                                     | 
                
                 | 
                                            linepos += en  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    175
                 | 
                                    
                                                     | 
                
                 | 
                                            count += 1.0  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    176
                 | 
                                    
                                                     | 
                
                 | 
                                    if(count == 0.0):  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    177
                 | 
                                    
                                                     | 
                
                 | 
                                        break  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    178
                 | 
                                    
                                                     | 
                
                 | 
                                    linepos = linepos // count  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    179
                 | 
                                    
                                                     | 
                
                 | 
                                    if(linepos > fitting_range[0] and  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    180
                 | 
                                    
                                                     | 
                
                 | 
                                            linepos < fitting_range[1]):  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    181
                 | 
                                    
                                                     | 
                
                 | 
                                        peakpos.append(linepos)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    182
                 | 
                                    
                                                     | 
                
                 | 
                        peakpos = np.array(peakpos)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    183
                 | 
                                    
                                                     | 
                
                 | 
                        too_low = set(list(peakpos[peakpos > fitting_range[0]]))  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    184
                 | 
                                    
                                                     | 
                
                 | 
                        too_high = set(list(peakpos[peakpos < fitting_range[1]]))  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    185
                 | 
                                    
                                                     | 
                
                 | 
                        bar = list(too_low and too_high)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    186
                 | 
                                    
                                                     | 
                
                 | 
                        bar = np.unique(bar)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    187
                 | 
                                    
                                                     | 
                
                 | 
                        peakpos = list(bar)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    188
                 | 
                                    
                                                     | 
                
                 | 
                        peaks = []  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    189
                 | 
                                    
                                                     | 
                
                 | 
                        peaks.extend(peakpos)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    190
                 | 
                                    
                                                     | 
                
                 | 
                        if(include_escape):  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    191
                 | 
                                    
                                                     | 
                
                 | 
                            for i in range(len(peakpos)):  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    192
                 | 
                                    
                                                     | 
                
                 | 
                                escape_energy = calc_escape_energy(peakpos[i], detectortype)[0]  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                                        
                            
            
                                    
            
            
                | 
                    193
                 | 
                                    
                                                     | 
                
                 | 
                                if (escape_energy > fitting_range[0]):  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    194
                 | 
                                    
                                                     | 
                
                 | 
                                    if (escape_energy < fitting_range[1]):  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    195
                 | 
                                    
                                                     | 
                
                 | 
                                        escape_peaks.extend([escape_energy])  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    196
                 | 
                                    
                                                     | 
                
                 | 
                    #         print escape_peaks  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    197
                 | 
                                    
                                                     | 
                
                 | 
                            peaks.extend(escape_peaks)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    198
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    199
                 | 
                                    
                                                     | 
                
                 | 
                        if(include_pileup):  # applies just to the fluorescence lines  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    200
                 | 
                                    
                                                     | 
                
                 | 
                            pileup_peaks = []  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    201
                 | 
                                    
                                                     | 
                
                 | 
                            peakpos1 = np.array(peakpos)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    202
                 | 
                                    
                                                     | 
                
                 | 
                            peakpos_high = peakpos1[peakpos1 > pileup_cut_off]  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    203
                 | 
                                    
                                                     | 
                
                 | 
                            peakpos_high = list(peakpos_high)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    204
                 | 
                                    
                                                     | 
                
                 | 
                            for i in range(len(peakpos_high)):  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    205
                 | 
                                    
                                                     | 
                
                 | 
                                foo = [peakpos_high[i] + x for x in peakpos_high[i:]]  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    206
                 | 
                                    
                                                     | 
                
                 | 
                                foo = np.array(foo)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    207
                 | 
                                    
                                                     | 
                
                 | 
                                pileup_peaks.extend(foo)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    208
                 | 
                                    
                                                     | 
                
                 | 
                            pileup_peaks = np.unique(sorted(pileup_peaks))  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    209
                 | 
                                    
                                                     | 
                
                 | 
                            peaks.extend(pileup_peaks)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    210
                 | 
                                    
                                                     | 
                
                 | 
                        peakpos = peaks  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    211
                 | 
                                    
                                                     | 
                
                 | 
                        peakpos = np.array(peakpos)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    212
                 | 
                                    
                                                     | 
                
                 | 
                        too_low = set(list(peakpos[peakpos > fitting_range[0]]))  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    213
                 | 
                                    
                                                     | 
                
                 | 
                        too_high = set(list(peakpos[peakpos < fitting_range[1] - 0.5]))  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    214
                 | 
                                    
                                                     | 
                
                 | 
                        bar = list(too_low and too_high)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    215
                 | 
                                    
                                                     | 
                
                 | 
                        bar = np.unique(bar)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    216
                 | 
                                    
                                                     | 
                
                 | 
                        peakpos = list(bar)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    217
                 | 
                                    
                                                     | 
                
                 | 
                        peakpos = np.unique(peakpos)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    218
                 | 
                                    
                                                     | 
                
                 | 
                #         print peakpos  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    219
                 | 
                                    
                                                     | 
                
                 | 
                        return peakpos  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    220
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                                                    
                                                                                                        
            
            
                | 
                    221
                 | 
                                    
                                                     | 
                
                View Code Duplication | 
                    def getAreas(self, fun, x, positions, fitmatrix):  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    222
                 | 
                                    
                                                     | 
                
                 | 
                        rest = fitmatrix  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    223
                 | 
                                    
                                                     | 
                
                 | 
                        numargsinp = self.getFitFunctionNumArgs(str(fun.__name__))  # 2 in  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    224
                 | 
                                    
                                                     | 
                
                 | 
                        npts = len(fitmatrix) // numargsinp  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    225
                 | 
                                    
                                                     | 
                
                 | 
                        weights = rest[:npts]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    226
                 | 
                                    
                                                     | 
                
                 | 
                        widths = rest[npts:2*npts]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    227
                 | 
                                    
                                                     | 
                
                 | 
                        areas = []  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    228
                 | 
                                    
                                                     | 
                
                 | 
                        for ii in range(len(weights)):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    229
                 | 
                                    
                                                     | 
                
                 | 
                            areas.append(np.sum(fun(weights[ii],  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    230
                 | 
                                    
                                                     | 
                
                 | 
                                                    widths[ii],  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    231
                 | 
                                    
                                                     | 
                
                 | 
                                                    x,  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    232
                 | 
                                    
                                                     | 
                
                 | 
                                                    positions[ii],  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    233
                 | 
                                    
                                                     | 
                
                 | 
                                                    )))  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    234
                 | 
                                    
                                                     | 
                
                 | 
                        return weights, widths, np.array(areas)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    235
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    236
                 | 
                                    
                                                     | 
                
                 | 
                    def getFitFunctionNumArgs(self,key):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    237
                 | 
                                    
                                                     | 
                
                 | 
                        self.lookup = { | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    238
                 | 
                                    
                                                     | 
                
                 | 
                                       "lorentzian": 2,  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    239
                 | 
                                    
                                                     | 
                
                 | 
                                       "gaussian": 2  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    240
                 | 
                                    
                                                     | 
                
                 | 
                                       }  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    241
                 | 
                                    
                                                     | 
                
                 | 
                        return self.lookup[key]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    242
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    243
                 | 
                                    
                                                     | 
                
                 | 
                    def get_max_frames(self):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    244
                 | 
                                    
                                                     | 
                
                 | 
                        return 'single'  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    245
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    246
                 | 
                                    
                                                     | 
                
                 | 
                    def nOutput_datasets(self):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    247
                 | 
                                    
                                                     | 
                
                 | 
                        return 4  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    248
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    249
                 | 
                                    
                                                     | 
                
                 | 
                    def getFitFunction(self,key):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    250
                 | 
                                    
                                                     | 
                
                 | 
                        self.lookup = { | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    251
                 | 
                                    
                                                     | 
                
                 | 
                                       "lorentzian": lorentzian,  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    252
                 | 
                                    
                                                     | 
                
                 | 
                                       "gaussian": gaussian  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    253
                 | 
                                    
                                                     | 
                
                 | 
                                       }  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    254
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                        return self.lookup[key]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    255
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                    256
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                    def _resid(self, p, fun, y, x, pos):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    257
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                        r = y-self._spectrum_sum(fun, x, pos, *p)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    258
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                    259
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                        return r  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    260
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                    261
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                View Code Duplication | 
                    def dfunc(self, p, fun, y, x, pos):  | 
            
                            
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                    262
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                        if fun.__name__ == 'gaussian' or fun.__name__ == 'lorentzian': # took the lorentzian out. Weird  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    263
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                            rest = p  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    264
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                            npts = len(p) // 2  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    265
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                            a = rest[:npts]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    266
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                            sig = rest[npts:2*npts]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    267
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                            mu = pos  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    268
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                            if fun.__name__ == 'gaussian':  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    269
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                                da = self.spectrum_sum_dfun(fun, 1./a, x, mu, *p)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    270
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                                dsig_mult = np.zeros((npts, len(x)))  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    271
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                                for i in range(npts):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    272
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                                    dsig_mult[i] = ((x-mu[i])**2) / sig[i]**3  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    273
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                                dsig = self.spectrum_sum_dfun(fun, dsig_mult, x, mu, *p)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    274
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                                op = np.concatenate([-da, -dsig])  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    275
                 | 
                                    
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                 | 
                            elif fun.__name__ == 'lorentzian':  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    276
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                                                     | 
                
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                                da = self.spectrum_sum_dfun(fun, 1./a, x, mu, *p)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    277
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                                                     | 
                
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                                dsig = np.zeros((npts, len(x)))  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    278
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                                for i in range(npts):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    279
                 | 
                                    
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                                    nom = 8 * a[i] * sig[i] * (x - mu[i]) ** 2  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    280
                 | 
                                    
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                 | 
                                    denom = (sig[i]**2 + 4.0 * (x - mu[i])**2)**2  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    281
                 | 
                                    
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                 | 
                                    dsig[i] = nom / denom  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    282
                 | 
                                    
                                                     | 
                
                 | 
                                op = np.concatenate([-da, -dsig])  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    283
                 | 
                                    
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                        else:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    284
                 | 
                                    
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                            op = None  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    285
                 | 
                                    
                                                     | 
                
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                        return op  | 
            
                            
                    | 
                        
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                | 
                    286
                 | 
                                    
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                | 
                    287
                 | 
                                    
                                                     | 
                
                 | 
                    def _spectrum_sum(self, fun, x, positions, *p):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    288
                 | 
                                    
                                                     | 
                
                 | 
                        rest = np.abs(p)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    289
                 | 
                                    
                                                     | 
                
                 | 
                        npts = len(p) // 2  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    290
                 | 
                                    
                                                     | 
                
                 | 
                        weights = rest[:npts]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    291
                 | 
                                    
                                                     | 
                
                 | 
                        widths = rest[npts:2*npts]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    292
                 | 
                                    
                                                     | 
                
                 | 
                        spec = np.zeros((len(x),))  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    293
                 | 
                                    
                                                     | 
                
                 | 
                        for ii in range(len(weights)):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    294
                 | 
                                    
                                                     | 
                
                 | 
                            spec += fun(weights[ii], widths[ii], x, positions[ii])  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    295
                 | 
                                    
                                                     | 
                
                 | 
                        return spec  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    296
                 | 
                                    
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                 | 
            
            
                                                                                                            
                            
            
                                                                    
                                                                                                        
            
            
                | 
                    297
                 | 
                                    
                                                     | 
                
                View Code Duplication | 
                    def spectrum_sum_dfun(self, fun, multiplier, x, pos, *p):  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    298
                 | 
                                    
                                                     | 
                
                 | 
                        rest = p  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    299
                 | 
                                    
                                                     | 
                
                 | 
                        npts = len(p) // 2  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    300
                 | 
                                    
                                                     | 
                
                 | 
                        weights = rest[:npts]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    301
                 | 
                                    
                                                     | 
                
                 | 
                        widths = rest[npts:2*npts]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    302
                 | 
                                    
                                                     | 
                
                 | 
                        positions = pos  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    303
                 | 
                                    
                                                     | 
                
                 | 
                    #    print(len(positions))  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    304
                 | 
                                    
                                                     | 
                
                 | 
                        spec = np.zeros((npts, len(x)))  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    305
                 | 
                                    
                                                     | 
                
                 | 
                        #print "len x is "+str(len(spec))  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    306
                 | 
                                    
                                                     | 
                
                 | 
                    #    print len(spec), type(spec)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    307
                 | 
                                    
                                                     | 
                
                 | 
                    #    print len(positions), type(positions)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    308
                 | 
                                    
                                                     | 
                
                 | 
                    #    print len(weights), type(weights)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    309
                 | 
                                    
                                                     | 
                
                 | 
                        for ii in range(len(weights)):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    310
                 | 
                                    
                                                     | 
                
                 | 
                            spec[ii] = multiplier[ii]*fun(weights[ii],  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    311
                 | 
                                    
                                                     | 
                
                 | 
                                                          widths[ii],  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    312
                 | 
                                    
                                                     | 
                
                 | 
                                                          x, positions[ii])  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    313
                 | 
                                    
                                                     | 
                
                 | 
                        return spec  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    314
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    315
                 | 
                                    
                                                     | 
                
                 | 
                def lorentzian(a, w, x, c):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    316
                 | 
                                    
                                                     | 
                
                 | 
                    y = a / (1.0 + (2.0 * (c - x) / w) ** 2)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    317
                 | 
                                    
                                                     | 
                
                 | 
                    return y  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    318
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    319
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    320
                 | 
                                    
                                                     | 
                
                 | 
                def gaussian(a, w, x, c):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    321
                 | 
                                    
                                                     | 
                
                 | 
                    return pe.gaussian(x, a, c, w)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    322
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                                                                
            
                                    
            
            
                | 
                    323
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                        
            
                                    
            
            
                | 
                    324
                 | 
                                    
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                 |