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annotate fit.py @ 64:15288e9746e0 draft

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"planemo upload for repository https://github.com/rolfverberg/galaxytools commit 53d0c2b812d01f0567eceb476375444802ed70cf"
author rv43
date Thu, 18 Aug 2022 14:49:16 +0000
parents 98a83f03d91b
children f31ef7bfb430
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1 #!/usr/bin/env python3
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3 # -*- coding: utf-8 -*-
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4 """
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5 Created on Mon Dec 6 15:36:22 2021
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7 @author: rv43
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8 """
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10 import sys
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11 import logging
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12 import numpy as np
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14 from asteval import Interpreter
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15 from copy import deepcopy
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16 #from lmfit import Minimizer
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17 from lmfit import Model, Parameters
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18 from lmfit.models import ConstantModel, LinearModel, QuadraticModel, PolynomialModel,\
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19 StepModel, RectangleModel, GaussianModel, LorentzianModel
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20
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21 from general import *
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23 # sigma = fwhm_factor*fwhm
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24 fwhm_factor = {
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25 'gaussian' : f'fwhm/(2*sqrt(2*log(2)))',
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26 'lorentzian' : f'0.5*fwhm',
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27 'splitlorentzian' : f'0.5*fwhm', # sigma = sigma_r
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28 'voight' : f'0.2776*fwhm', # sigma = gamma
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29 'pseudovoight' : f'0.5*fwhm'} # fraction = 0.5
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30
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31 # amplitude = height_factor*height*fwhm
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32 height_factor = {
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33 'gaussian' : f'height*fwhm*0.5*sqrt(pi/log(2))',
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34 'lorentzian' : f'height*fwhm*0.5*pi',
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35 'splitlorentzian' : f'height*fwhm*0.5*pi', # sigma = sigma_r
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36 'voight' : f'3.334*height*fwhm', # sigma = gamma
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37 'pseudovoight' : f'1.268*height*fwhm'} # fraction = 0.5
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38
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39 class Fit:
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40 """Wrapper class for lmfit
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41 """
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42 def __init__(self, x, y, models=None, **kwargs):
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43 self._x = x
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44 self._y = y
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45 self._model = None
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46 self._parameters = Parameters()
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47 self._result = None
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48 if models is not None:
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49 if callable(models) or isinstance(models, str):
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50 kwargs = self.add_model(models, **kwargs)
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51 elif isinstance(models, (tuple, list)):
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52 for model in models:
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53 kwargs = self.add_model(model, **kwargs)
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54 self.fit(**kwargs)
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55
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56 @classmethod
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57 def fit_data(cls, x, y, models, **kwargs):
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58 return cls(x, y, models, **kwargs)
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59
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60 @property
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61 def best_errors(self):
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62 if self._result is None:
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63 return None
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64 errors = {}
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65 names = sorted(self._result.params)
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66 for name in names:
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67 par = self._result.params[name]
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68 errors[name] = par.stderr
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69 return errors
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70
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71 @property
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72 def best_fit(self):
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73 if self._result is None:
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74 return None
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75 return self._result.best_fit
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76
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77 @property
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78 def best_parameters(self):
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79 if self._result is None:
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80 return None
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81 parameters = []
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82 names = sorted(self._result.params)
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83 for name in names:
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84 par = self._result.params[name]
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85 parameters.append({'name' : par.name, 'value' : par.value, 'error' : par.stderr,
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86 'init_value' : par.init_value, 'min' : par.min, 'max' : par.max,
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87 'vary' : par.vary, 'expr' : par.expr})
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88 return parameters
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89
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90 @property
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91 def best_values(self):
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92 if self._result is None:
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93 return None
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94 return self._result.params.valuesdict()
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95
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96 @property
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97 def chisqr(self):
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98 return self._result.chisqr
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99
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100 @property
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101 def covar(self):
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102 return self._result.covar
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103
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104 @property
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105 def init_values(self):
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106 if self._result is None:
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107 return None
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108 return self._result.init_values
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109
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110 @property
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111 def num_func_eval(self):
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112 return self._result.nfev
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113
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114 @property
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115 def redchi(self):
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116 return self._result.redchi
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117
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118 @property
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119 def residual(self):
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120 return self._result.residual
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121
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122 @property
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123 def success(self):
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124 if not self._result.success:
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125 # print(f'ier = {self._result.ier}')
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126 # print(f'lmdif_message = {self._result.lmdif_message}')
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127 # print(f'message = {self._result.message}')
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128 # print(f'nfev = {self._result.nfev}')
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129 # print(f'redchi = {self._result.redchi}')
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130 # print(f'success = {self._result.success}')
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131 if self._result.ier == 0 or self._result.ier == 5:
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132 logging.warning(f'ier = {self._result.ier}: {self._result.message}')
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133 else:
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134 logging.warning(f'ier = {self._result.ier}: {self._result.message}')
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135 return True
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136 # self.print_fit_report()
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137 # self.plot()
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138 return self._result.success
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139
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140 @property
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141 def var_names(self):
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142 """Intended to be used with covar
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143 """
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144 if self._result is None:
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145 return None
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146 return self._result.var_names
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147
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148 def print_fit_report(self, show_correl=False):
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149 if self._result is not None:
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150 print(self._result.fit_report(show_correl=show_correl))
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151
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152 def add_parameter(self, **parameter):
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153 if not isinstance(parameter, dict):
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154 illegal_value(parameter, 'parameter', 'add_parameter')
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155 return
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156 self._parameters.add(**parameter)
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157
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158 def add_model(self, model, prefix=None, parameters=None, **kwargs):
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159 # Create the new model
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160 # print('\nAt start adding model:')
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161 # self._parameters.pretty_print()
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162 if prefix is not None and not isinstance(prefix, str):
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163 logging.warning('Ignoring illegal prefix: {model} {type(model)}')
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164 prefix = None
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165 if callable(model):
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166 newmodel = Model(model, prefix=prefix)
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167 elif isinstance(model, str):
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168 if model == 'constant':
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169 newmodel = ConstantModel(prefix=prefix)
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170 elif model == 'linear':
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171 newmodel = LinearModel(prefix=prefix)
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172 elif model == 'quadratic':
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173 newmodel = QuadraticModel(prefix=prefix)
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174 elif model == 'gaussian':
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175 newmodel = GaussianModel(prefix=prefix)
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176 elif model == 'step':
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177 form = kwargs.get('form')
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178 if form is not None:
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179 del kwargs['form']
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180 if form is None or form not in ('linear', 'atan', 'arctan', 'erf', 'logistic'):
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181 logging.error(f'Illegal form parameter for build-in step model ({form})')
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182 return kwargs
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183 newmodel = StepModel(prefix=prefix, form=form)
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184 elif model == 'rectangle':
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185 form = kwargs.get('form')
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186 if form is not None:
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187 del kwargs['form']
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188 if form is None or form not in ('linear', 'atan', 'arctan', 'erf', 'logistic'):
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189 logging.error(f'Illegal form parameter for build-in rectangle model ({form})')
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190 return kwargs
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191 newmodel = RectangleModel(prefix=prefix, form=form)
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192 else:
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193 logging.error('Unknown build-in fit model')
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194 return kwargs
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195 else:
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196 illegal_value(model, 'model', 'add_model')
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197 return kwargs
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198
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199 # Add the new model to the current one
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200 if self._model is None:
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201 self._model = newmodel
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202 else:
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203 self._model += newmodel
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204 if self._parameters is None:
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205 self._parameters = newmodel.make_params()
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206 else:
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207 self._parameters += newmodel.make_params()
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208 # print('\nAfter adding model:')
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209 # self._parameters.pretty_print()
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210
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211 # Initialize the model parameters
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212 if prefix is None:
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213 prefix = ""
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214 if parameters is not None:
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215 if not isinstance(parameters, (tuple, list)):
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216 illegal_value(parameters, 'parameters', 'add_model')
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217 return kwargs
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218 for parameter in parameters:
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219 if not isinstance(parameter, dict):
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220 illegal_value(parameter, 'parameter in parameters', 'add_model')
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221 return kwargs
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222 parameter['name'] = prefix+parameter['name']
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223 self._parameters.add(**parameter)
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224 for name, value in kwargs.items():
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225 if isinstance(value, (int, float)):
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226 self._parameters.add(prefix+name, value=value)
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227 # print('\nAt end add_model:')
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228 # self._parameters.pretty_print()
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229
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230 return kwargs
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231
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232 def fit(self, interactive=False, guess=False, **kwargs):
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233 if self._model is None:
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234 logging.error('Undefined fit model')
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235 return
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236 # Current parameter values
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237 pars = self._parameters.valuesdict()
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238 # Apply parameter updates through keyword arguments
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239 for par in set(pars) & set(kwargs):
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240 pars[par] = kwargs.pop(par)
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241 self._parameters[par].set(value=pars[par])
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242 # Check for uninitialized parameters
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243 for par, value in pars.items():
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244 if value is None or np.isinf(value) or np.isnan(value):
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245 if interactive:
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246 self._parameters[par].set(value=
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247 input_num(f'Enter an initial value for {par}: '))
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248 else:
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249 self._parameters[par].set(value=1.0)
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250 # print('\nAt start actual fit:')
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251 # print(f'kwargs = {kwargs}')
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252 # self._parameters.pretty_print()
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253 # print(f'parameters:\n{self._parameters}')
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254 # print(f'x = {self._x}')
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255 # print(f'len(x) = {len(self._x)}')
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256 # print(f'y = {self._y}')
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257 # print(f'len(y) = {len(self._y)}')
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258 if guess:
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259 self._parameters = self._model.guess(self._y, x=self._x)
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260 self._result = self._model.fit(self._y, self._parameters, x=self._x, **kwargs)
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261 # print('\nAt end actual fit:')
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262 # print(f'var_names:\n{self._result.var_names}')
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263 # print(f'stderr:\n{np.sqrt(np.diagonal(self._result.covar))}')
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264 # self._parameters.pretty_print()
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265 # print(f'parameters:\n{self._parameters}')
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266
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267 def plot(self):
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268 if self._result is None:
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269 return
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270 components = self._result.eval_components()
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271 plots = ((self._x, self._y, '.'), (self._x, self._result.best_fit, 'k-'),
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272 (self._x, self._result.init_fit, 'g-'))
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273 legend = ['data', 'best fit', 'init']
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274 if len(components) > 1:
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275 for modelname, y in components.items():
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276 if isinstance(y, (int, float)):
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277 y *= np.ones(len(self._x))
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278 plots += ((self._x, y, '--'),)
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279 # if modelname[-1] == '_':
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280 # legend.append(modelname[:-1])
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281 # else:
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282 # legend.append(modelname)
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283 quickPlot(plots, legend=legend, block=True)
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284
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285 @staticmethod
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286 def guess_init_peak(x, y, *args, center_guess=None, use_max_for_center=True):
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287 """ Return a guess for the initial height, center and fwhm for a peak
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288 """
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289 center_guesses = None
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290 if len(x) != len(y):
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291 logging.error(f'Illegal x and y lengths ({len(x)}, {len(y)}), skip initial guess')
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292 return None, None, None
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293 if isinstance(center_guess, (int, float)):
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294 if len(args):
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295 logging.warning('Ignoring additional arguments for single center_guess value')
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296 elif isinstance(center_guess, (tuple, list, np.ndarray)):
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297 if len(center_guess) == 1:
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298 logging.warning('Ignoring additional arguments for single center_guess value')
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299 if not isinstance(center_guess[0], (int, float)):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
300 raise ValueError(f'Illegal center_guess type ({type(center_guess[0])})')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
301 center_guess = center_guess[0]
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302 else:
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diff changeset
303 if len(args) != 1:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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304 raise ValueError(f'Illegal number of arguments ({len(args)})')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
305 n = args[0]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
306 if not is_index(n, 0, len(center_guess)):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
307 raise ValueError('Illegal argument')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
308 center_guesses = center_guess
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
309 center_guess = center_guesses[n]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
310 elif center_guess is not None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
311 raise ValueError(f'Illegal center_guess type ({type(center_guess)})')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
312
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
313 # Sort the inputs
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
314 index = np.argsort(x)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
315 x = x[index]
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diff changeset
316 y = y[index]
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diff changeset
317 miny = y.min()
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
318 # print(f'miny = {miny}')
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diff changeset
319 # print(f'x_range = {x[0]} {x[-1]} {len(x)}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
320 # print(f'y_range = {y[0]} {y[-1]} {len(y)}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
321
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
322 # xx = x
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
323 # yy = y
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parents:
diff changeset
324 # Set range for current peak
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
325 # print(f'center_guesses = {center_guesses}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
326 if center_guesses is not None:
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parents:
diff changeset
327 if n == 0:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
328 low = 0
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
329 upp = index_nearest(x, (center_guesses[0]+center_guesses[1])/2)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
330 elif n == len(center_guesses)-1:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
331 low = index_nearest(x, (center_guesses[n-1]+center_guesses[n])/2)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
332 upp = len(x)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
333 else:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
334 low = index_nearest(x, (center_guesses[n-1]+center_guesses[n])/2)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
335 upp = index_nearest(x, (center_guesses[n]+center_guesses[n+1])/2)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
336 # print(f'low = {low}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
337 # print(f'upp = {upp}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
338 x = x[low:upp]
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parents:
diff changeset
339 y = y[low:upp]
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diff changeset
340 # quickPlot(x, y, vlines=(x[0], center_guess, x[-1]), block=True)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
341
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
342 # Estimate FHHM
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diff changeset
343 maxy = y.max()
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diff changeset
344 # print(f'x_range = {x[0]} {x[-1]} {len(x)}')
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diff changeset
345 # print(f'y_range = {y[0]} {y[-1]} {len(y)} {miny} {maxy}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
346 # print(f'center_guess = {center_guess}')
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diff changeset
347 if center_guess is None:
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diff changeset
348 center_index = np.argmax(y)
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diff changeset
349 center = x[center_index]
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diff changeset
350 height = maxy-miny
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diff changeset
351 else:
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diff changeset
352 if use_max_for_center:
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diff changeset
353 center_index = np.argmax(y)
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diff changeset
354 center = x[center_index]
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diff changeset
355 if center_index < 0.1*len(x) or center_index > 0.9*len(x):
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diff changeset
356 center_index = index_nearest(x, center_guess)
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diff changeset
357 center = center_guess
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parents:
diff changeset
358 else:
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parents:
diff changeset
359 center_index = index_nearest(x, center_guess)
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parents:
diff changeset
360 center = center_guess
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parents:
diff changeset
361 height = y[center_index]-miny
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parents:
diff changeset
362 # print(f'center_index = {center_index}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
363 # print(f'center = {center}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
364 # print(f'height = {height}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
365 half_height = miny+0.5*height
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
366 # print(f'half_height = {half_height}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
367 fwhm_index1 = 0
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parents:
diff changeset
368 for i in range(center_index, fwhm_index1, -1):
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parents:
diff changeset
369 if y[i] < half_height:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
370 fwhm_index1 = i
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parents:
diff changeset
371 break
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
372 # print(f'fwhm_index1 = {fwhm_index1} {x[fwhm_index1]}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
373 fwhm_index2 = len(x)-1
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parents:
diff changeset
374 for i in range(center_index, fwhm_index2):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
375 if y[i] < half_height:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
376 fwhm_index2 = i
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parents:
diff changeset
377 break
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parents:
diff changeset
378 # print(f'fwhm_index2 = {fwhm_index2} {x[fwhm_index2]}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
379 # quickPlot((x,y,'o'), vlines=(x[fwhm_index1], center, x[fwhm_index2]), block=True)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
380 if fwhm_index1 == 0 and fwhm_index2 < len(x)-1:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
381 fwhm = 2*(x[fwhm_index2]-center)
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parents:
diff changeset
382 elif fwhm_index1 > 0 and fwhm_index2 == len(x)-1:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
383 fwhm = 2*(center-x[fwhm_index1])
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parents:
diff changeset
384 else:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
385 fwhm = x[fwhm_index2]-x[fwhm_index1]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
386 # print(f'fwhm_index1 = {fwhm_index1} {x[fwhm_index1]}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
387 # print(f'fwhm_index2 = {fwhm_index2} {x[fwhm_index2]}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
388 # print(f'fwhm = {fwhm}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
389
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
390 # Return height, center and FWHM
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
391 # quickPlot((x,y,'o'), (xx,yy), vlines=(x[fwhm_index1], center, x[fwhm_index2]), block=True)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
392 return height, center, fwhm
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
393
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
394
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
395 class FitMultipeak(Fit):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
396 """Fit data with multiple peaks
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
397 """
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
398 def __init__(self, x, y, normalize=True):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
399 super().__init__(x, deepcopy(y))
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
400 self._norm = None
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
401 self._fwhm_max = None
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
402 self._sigma_max = None
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
403 if normalize:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
404 self._normalize()
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
405 #quickPlot((self._x,self._y), block=True)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
406
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
407 @classmethod
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
408 def fit_multipeak(cls, x, y, centers, peak_models='gaussian', center_exprs=None, fit_type=None,
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
409 background_order=None, fwhm_max=None, plot_components=None):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
410 """Make sure that centers and fwhm_max are in the correct units and consistent with expr
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
411 for a uniform fit (fit_type == 'uniform')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
412 """
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
413 fit = cls(x, y)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
414 success = fit.fit(centers, fit_type=fit_type, peak_models=peak_models, fwhm_max=fwhm_max,
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
415 center_exprs=center_exprs, background_order=background_order,
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
416 plot_components=plot_components)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
417 if success:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
418 return fit.best_fit, fit.residual, fit.best_values, fit.best_errors, fit.redchi, \
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
419 fit.success
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
420 else:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
421 return np.array([]), np.array([]), {}, {}, sys.float_info.max, False
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
422
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
423 def fit(self, centers, fit_type=None, peak_models=None, center_exprs=None, fwhm_max=None,
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
424 background_order=None, plot_components=None, param_constraint=False):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
425 self._fwhm_max = fwhm_max
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
426 # Create the multipeak model
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
427 self._create_model(centers, fit_type, peak_models, center_exprs, background_order,
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
428 param_constraint)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
429
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
430 # Perform the fit
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
431 try:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
432 if param_constraint:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
433 super().fit(fit_kws={'xtol' : 1.e-5, 'ftol' : 1.e-5, 'gtol' : 1.e-5})
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
434 else:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
435 super().fit()
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
436 except:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
437 return False
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
438
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
439 # Check for valid fit parameter results
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
440 fit_failure = self._check_validity()
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
441 success = True
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
442 if fit_failure:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
443 if param_constraint:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
444 logging.warning(' -> Should not happen with param_constraint set, fail the fit')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
445 success = False
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
446 else:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
447 logging.info(' -> Retry fitting with constraints')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
448 self.fit(centers, fit_type, peak_models, center_exprs, fwhm_max=fwhm_max,
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
449 background_order=background_order, plot_components=plot_components,
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
450 param_constraint=True)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
451 else:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
452 # Renormalize the data and results
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
453 self._renormalize()
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
454
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
455 # Print report and plot components if requested
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
456 if plot_components is not None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
457 self.print_fit_report()
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
458 self.plot()
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
459
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
460 return success
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
461
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
462 def _create_model(self, centers, fit_type=None, peak_models=None, center_exprs=None,
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
463 background_order=None, param_constraint=False):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
464 """Create the multipeak model
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
465 """
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
466 if isinstance(centers, (int, float)):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
467 centers = [centers]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
468 num_peaks = len(centers)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
469 if peak_models is None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
470 peak_models = num_peaks*['gaussian']
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
471 elif isinstance(peak_models, str):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
472 peak_models = num_peaks*[peak_models]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
473 if len(peak_models) != num_peaks:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
474 raise ValueError(f'Inconsistent number of peaks in peak_models ({len(peak_models)} vs '+
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
475 f'{num_peaks})')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
476 if num_peaks == 1:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
477 if fit_type is not None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
478 logging.warning('Ignoring fit_type input for fitting one peak')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
479 fit_type = None
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
480 if center_exprs is not None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
481 logging.warning('Ignoring center_exprs input for fitting one peak')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
482 center_exprs = None
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
483 else:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
484 if fit_type == 'uniform':
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
485 if center_exprs is None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
486 center_exprs = [f'scale_factor*{cen}' for cen in centers]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
487 if len(center_exprs) != num_peaks:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
488 raise ValueError(f'Inconsistent number of peaks in center_exprs '+
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
489 f'({len(center_exprs)} vs {num_peaks})')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
490 elif fit_type == 'unconstrained' or fit_type is None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
491 if center_exprs is not None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
492 logging.warning('Ignoring center_exprs input for unconstrained fit')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
493 center_exprs = None
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
494 else:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
495 raise ValueError(f'Illegal fit_type in fit_multigaussian {fit_type}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
496 self._sigma_max = None
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
497 if param_constraint:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
498 min_value = sys.float_info.min
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
499 if self._fwhm_max is not None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
500 self._sigma_max = np.zeros(num_peaks)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
501 else:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
502 min_value = None
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
503
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
504 # Reset the fit
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
505 self._model = None
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
506 self._parameters = Parameters()
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
507 self._result = None
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
508
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
509 # Add background model
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
510 if background_order is not None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
511 if background_order == 0:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
512 self.add_model('constant', prefix='background', c=0.0)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
513 elif background_order == 1:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
514 self.add_model('linear', prefix='background', slope=0.0, intercept=0.0)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
515 elif background_order == 2:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
516 self.add_model('quadratic', prefix='background', a=0.0, b=0.0, c=0.0)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
517 else:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
518 raise ValueError(f'background_order = {background_order}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
519
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
520 # Add peaks and guess initial fit parameters
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
521 ast = Interpreter()
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
522 if num_peaks == 1:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
523 height_init, cen_init, fwhm_init = self.guess_init_peak(self._x, self._y)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
524 if self._fwhm_max is not None and fwhm_init > self._fwhm_max:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
525 fwhm_init = self._fwhm_max
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
526 ast(f'fwhm = {fwhm_init}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
527 ast(f'height = {height_init}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
528 sig_init = ast(fwhm_factor[peak_models[0]])
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
529 amp_init = ast(height_factor[peak_models[0]])
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
530 sig_max = None
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
531 if self._sigma_max is not None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
532 ast(f'fwhm = {self._fwhm_max}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
533 sig_max = ast(fwhm_factor[peak_models[0]])
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
534 self._sigma_max[0] = sig_max
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
535 self.add_model(peak_models[0], parameters=(
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
536 {'name' : 'amplitude', 'value' : amp_init, 'min' : min_value},
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
537 {'name' : 'center', 'value' : cen_init, 'min' : min_value},
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
538 {'name' : 'sigma', 'value' : sig_init, 'min' : min_value, 'max' : sig_max}))
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
539 else:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
540 if fit_type == 'uniform':
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
541 self.add_parameter(name='scale_factor', value=1.0)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
542 for i in range(num_peaks):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
543 height_init, cen_init, fwhm_init = self.guess_init_peak(self._x, self._y, i,
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
544 center_guess=centers)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
545 if self._fwhm_max is not None and fwhm_init > self._fwhm_max:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
546 fwhm_init = self._fwhm_max
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
547 ast(f'fwhm = {fwhm_init}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
548 ast(f'height = {height_init}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
549 sig_init = ast(fwhm_factor[peak_models[i]])
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
550 amp_init = ast(height_factor[peak_models[i]])
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
551 sig_max = None
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
552 if self._sigma_max is not None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
553 ast(f'fwhm = {self._fwhm_max}')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
554 sig_max = ast(fwhm_factor[peak_models[i]])
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
555 self._sigma_max[i] = sig_max
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
556 if fit_type == 'uniform':
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
557 self.add_model(peak_models[i], prefix=f'peak{i+1}_', parameters=(
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
558 {'name' : 'amplitude', 'value' : amp_init, 'min' : min_value},
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
559 {'name' : 'center', 'expr' : center_exprs[i], 'min' : min_value},
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
560 {'name' : 'sigma', 'value' : sig_init, 'min' : min_value,
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
561 'max' : sig_max}))
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
562 else:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
563 self.add_model('gaussian', prefix=f'peak{i+1}_', parameters=(
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
564 {'name' : 'amplitude', 'value' : amp_init, 'min' : min_value},
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
565 {'name' : 'center', 'value' : cen_init, 'min' : min_value},
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
566 {'name' : 'sigma', 'value' : sig_init, 'min' : min_value,
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
567 'max' : sig_max}))
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
568
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
569 def _check_validity(self):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
570 """Check for valid fit parameter results
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
571 """
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
572 fit_failure = False
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
573 index = re.compile(r'\d+')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
574 for parameter in self.best_parameters:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
575 name = parameter['name']
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
576 if ((('amplitude' in name or 'height' in name) and parameter['value'] <= 0.0) or
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
577 (('sigma' in name or 'fwhm' in name) and parameter['value'] <= 0.0) or
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
578 ('center' in name and parameter['value'] <= 0.0) or
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
579 (name == 'scale_factor' and parameter['value'] <= 0.0)):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
580 logging.info(f'Invalid fit result for {name} ({parameter["value"]})')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
581 fit_failure = True
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
582 if 'sigma' in name and self._sigma_max is not None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
583 if name == 'sigma':
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
584 sigma_max = self._sigma_max[0]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
585 else:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
586 sigma_max = self._sigma_max[int(index.search(name).group())-1]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
587 i = int(index.search(name).group())-1
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
588 if parameter['value'] > sigma_max:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
589 logging.info(f'Invalid fit result for {name} ({parameter["value"]})')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
590 fit_failure = True
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
591 elif parameter['value'] == sigma_max:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
592 logging.warning(f'Edge result on for {name} ({parameter["value"]})')
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parents:
diff changeset
593 if 'fwhm' in name and self._fwhm_max is not None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
594 if parameter['value'] > self._fwhm_max:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
595 logging.info(f'Invalid fit result for {name} ({parameter["value"]})')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
596 fit_failure = True
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
597 elif parameter['value'] == self._fwhm_max:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
598 logging.warning(f'Edge result on for {name} ({parameter["value"]})')
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
599 return fit_failure
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
600
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
601 def _normalize(self):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
602 """Normalize the data
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
603 """
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
604 y_min = self._y.min()
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
605 self._norm = (y_min, self._y.max()-y_min)
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
606 if self._norm[1] == 0.0:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
607 self._norm = None
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
608 else:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
609 self._y = (self._y-self._norm[0])/self._norm[1]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
610
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
611 def _renormalize(self):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
612 """Renormalize the data and results
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
613 """
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
614 if self._norm is None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
615 return
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
616 self._y = self._norm[0]+self._norm[1]*self._y
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
617 self._result.best_fit = self._norm[0]+self._norm[1]*self._result.best_fit
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
618 for name in self._result.params:
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diff changeset
619 par = self._result.params[name]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
620 if 'amplitude' in name or 'height' in name or 'background' in name:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
621 par.value *= self._norm[1]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
622 if par.stderr is not None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
623 par.stderr *= self._norm[1]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
624 if par.init_value is not None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
625 par.init_value *= self._norm[1]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
626 if par.min is not None and not np.isinf(par.min):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
627 par.min *= self._norm[1]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
628 if par.max is not None and not np.isinf(par.max):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
629 par.max *= self._norm[1]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
630 if 'intercept' in name or 'backgroundc' in name:
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diff changeset
631 par.value += self._norm[0]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
632 if par.init_value is not None:
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diff changeset
633 par.init_value += self._norm[0]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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diff changeset
634 if par.min is not None and not np.isinf(par.min):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
635 par.min += self._norm[0]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
636 if par.max is not None and not np.isinf(par.max):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
637 par.max += self._norm[0]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
638 self._result.init_fit = self._norm[0]+self._norm[1]*self._result.init_fit
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
639 init_values = {}
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
640 for name in self._result.init_values:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
641 init_values[name] = self._result.init_values[name]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
642 if init_values[name] is None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
643 continue
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
644 if 'amplitude' in name or 'height' in name or 'background' in name:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
645 init_values[name] *= self._norm[1]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
646 if 'intercept' in name or 'backgroundc' in name:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
647 init_values[name] += self._norm[0]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
648 self._result.init_values = init_values
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
649 # Don't renormalized chisqr, it has no useful meaning in physical units
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
650 #self._result.chisqr *= self._norm[1]*self._norm[1]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
651 if self._result.covar is not None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
652 for i, name in enumerate(self._result.var_names):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
653 if 'amplitude' in name or 'height' in name or 'background' in name:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
654 for j in range(len(self._result.var_names)):
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
655 if self._result.covar[i,j] is not None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
656 self._result.covar[i,j] *= self._norm[1]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
657 if self._result.covar[j,i] is not None:
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
658 self._result.covar[j,i] *= self._norm[1]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
rv43
parents:
diff changeset
659 # Don't renormalized redchi, it has no useful meaning in physical units
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
660 #self._result.redchi *= self._norm[1]*self._norm[1]
26f99fdd8d61 "planemo upload for repository https://github.com/rolfverberg/galaxytools commit 4f7738d02f4a3fd91373f43937ed311b6fe11a12"
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parents:
diff changeset
661 self._result.residual *= self._norm[1]