1 | #!/usr/bin/env python |
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2 | # -*- coding: utf-8 -*- |
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3 | |
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4 | import sys |
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5 | import math |
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6 | from os.path import basename, dirname, join as joinpath |
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7 | import glob |
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8 | import datetime |
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9 | import traceback |
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10 | |
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11 | import numpy as np |
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12 | |
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13 | ROOT = dirname(__file__) |
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14 | sys.path.insert(0, ROOT) # Make sure sasmodels is first on the path |
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15 | |
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16 | |
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17 | from . import core |
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18 | from . import kerneldll |
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19 | from . import generate |
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20 | from .data import plot_theory, empty_data1D, empty_data2D |
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21 | from .direct_model import DirectModel |
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22 | from .convert import revert_model |
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23 | kerneldll.ALLOW_SINGLE_PRECISION_DLLS = True |
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24 | |
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25 | # List of available models |
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26 | MODELS = [basename(f)[:-3] |
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27 | for f in sorted(glob.glob(joinpath(ROOT,"models","[a-zA-Z]*.py")))] |
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28 | |
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29 | # CRUFT python 2.6 |
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30 | if not hasattr(datetime.timedelta, 'total_seconds'): |
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31 | def delay(dt): |
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32 | """Return number date-time delta as number seconds""" |
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33 | return dt.days * 86400 + dt.seconds + 1e-6 * dt.microseconds |
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34 | else: |
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35 | def delay(dt): |
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36 | """Return number date-time delta as number seconds""" |
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37 | return dt.total_seconds() |
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38 | |
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39 | |
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40 | def tic(): |
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41 | """ |
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42 | Timer function. |
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43 | |
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44 | Use "toc=tic()" to start the clock and "toc()" to measure |
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45 | a time interval. |
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46 | """ |
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47 | then = datetime.datetime.now() |
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48 | return lambda: delay(datetime.datetime.now() - then) |
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49 | |
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50 | |
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51 | def set_beam_stop(data, radius, outer=None): |
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52 | """ |
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53 | Add a beam stop of the given *radius*. If *outer*, make an annulus. |
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54 | |
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55 | Note: this function does not use the sasview package |
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56 | """ |
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57 | if hasattr(data, 'qx_data'): |
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58 | q = np.sqrt(data.qx_data**2 + data.qy_data**2) |
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59 | data.mask = (q < radius) |
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60 | if outer is not None: |
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61 | data.mask |= (q >= outer) |
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62 | else: |
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63 | data.mask = (data.x < radius) |
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64 | if outer is not None: |
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65 | data.mask |= (data.x >= outer) |
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66 | |
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67 | |
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68 | def sasview_model(model_definition, **pars): |
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69 | """ |
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70 | Load a sasview model given the model name. |
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71 | """ |
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72 | # convert model parameters from sasmodel form to sasview form |
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73 | #print "old",sorted(pars.items()) |
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74 | modelname, pars = revert_model(model_definition, pars) |
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75 | #print "new",sorted(pars.items()) |
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76 | sas = __import__('sas.models.'+modelname) |
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77 | ModelClass = getattr(getattr(sas.models,modelname,None),modelname,None) |
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78 | if ModelClass is None: |
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79 | raise ValueError("could not find model %r in sas.models"%modelname) |
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80 | model = ModelClass() |
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81 | |
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82 | for k,v in pars.items(): |
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83 | if k.endswith("_pd"): |
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84 | model.dispersion[k[:-3]]['width'] = v |
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85 | elif k.endswith("_pd_n"): |
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86 | model.dispersion[k[:-5]]['npts'] = v |
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87 | elif k.endswith("_pd_nsigma"): |
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88 | model.dispersion[k[:-10]]['nsigmas'] = v |
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89 | elif k.endswith("_pd_type"): |
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90 | model.dispersion[k[:-8]]['type'] = v |
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91 | else: |
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92 | model.setParam(k, v) |
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93 | return model |
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94 | |
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95 | def randomize(p, v): |
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96 | """ |
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97 | Randomizing parameter. |
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98 | |
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99 | Guess the parameter type from name. |
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100 | """ |
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101 | if any(p.endswith(s) for s in ('_pd_n','_pd_nsigma','_pd_type')): |
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102 | return v |
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103 | elif any(s in p for s in ('theta','phi','psi')): |
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104 | # orientation in [-180,180], orientation pd in [0,45] |
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105 | if p.endswith('_pd'): |
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106 | return 45*np.random.rand() |
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107 | else: |
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108 | return 360*np.random.rand() - 180 |
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109 | elif 'sld' in p: |
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110 | # sld in in [-0.5,10] |
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111 | return 10.5*np.random.rand() - 0.5 |
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112 | elif p.endswith('_pd'): |
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113 | # length pd in [0,1] |
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114 | return np.random.rand() |
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115 | else: |
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116 | # values from 0 to 2*x for all other parameters |
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117 | return 2*np.random.rand()*(v if v != 0 else 1) |
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118 | |
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119 | def randomize_model(pars, seed=None): |
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120 | if seed is None: |
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121 | seed = np.random.randint(1e9) |
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122 | np.random.seed(seed) |
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123 | # Note: the sort guarantees order of calls to random number generator |
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124 | pars = dict((p,randomize(p,v)) for p,v in sorted(pars.items())) |
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125 | |
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126 | return pars, seed |
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127 | |
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128 | def constrain_pars(model_definition, pars): |
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129 | name = model_definition.name |
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130 | if name == 'capped_cylinder' and pars['cap_radius'] < pars['radius']: |
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131 | pars['radius'],pars['cap_radius'] = pars['cap_radius'],pars['radius'] |
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132 | if name == 'barbell' and pars['bell_radius'] < pars['radius']: |
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133 | pars['radius'],pars['bell_radius'] = pars['bell_radius'],pars['radius'] |
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134 | |
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135 | # Limit guinier to an Rg such that Iq > 1e-30 (single precision cutoff) |
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136 | if name == 'guinier': |
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137 | #q_max = 0.2 # mid q maximum |
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138 | q_max = 1.0 # high q maximum |
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139 | rg_max = np.sqrt(90*np.log(10) + 3*np.log(pars['scale']))/q_max |
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140 | pars['rg'] = min(pars['rg'],rg_max) |
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141 | |
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142 | # These constraints are only needed for comparison to sasview |
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143 | if name in ('teubner_strey','broad_peak'): |
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144 | del pars['scale'] |
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145 | if name in ('guinier',): |
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146 | del pars['background'] |
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147 | if getattr(model_definition, 'category', None) == 'structure-factor': |
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148 | del pars['scale'], pars['background'] |
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149 | |
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150 | |
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151 | def parlist(pars): |
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152 | return "\n".join("%s: %s"%(p,v) for p,v in sorted(pars.items())) |
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153 | |
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154 | def suppress_pd(pars): |
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155 | """ |
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156 | Suppress theta_pd for now until the normalization is resolved. |
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157 | |
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158 | May also suppress complete polydispersity of the model to test |
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159 | models more quickly. |
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160 | """ |
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161 | for p in pars: |
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162 | if p.endswith("_pd"): pars[p] = 0 |
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163 | |
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164 | def eval_sasview(model_definition, pars, data, Nevals=1): |
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165 | # importing sas here so that the error message will be that sas failed to |
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166 | # import rather than the more obscure smear_selection not imported error |
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167 | import sas |
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168 | from sas.models.qsmearing import smear_selection |
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169 | model = sasview_model(model_definition, **pars) |
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170 | smearer = smear_selection(data, model=model) |
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171 | value = None # silence the linter |
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172 | toc = tic() |
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173 | for _ in range(max(Nevals, 1)): # make sure there is at least one eval |
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174 | if hasattr(data, 'qx_data'): |
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175 | q = np.sqrt(data.qx_data**2 + data.qy_data**2) |
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176 | index = ((~data.mask) & (~np.isnan(data.data)) |
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177 | & (q >= data.qmin) & (q <= data.qmax)) |
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178 | if smearer is not None: |
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179 | smearer.model = model # because smear_selection has a bug |
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180 | smearer.accuracy = data.accuracy |
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181 | smearer.set_index(index) |
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182 | value = smearer.get_value() |
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183 | else: |
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184 | value = model.evalDistribution([data.qx_data[index], data.qy_data[index]]) |
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185 | else: |
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186 | value = model.evalDistribution(data.x) |
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187 | if smearer is not None: |
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188 | value = smearer(value) |
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189 | average_time = toc()*1000./Nevals |
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190 | return value, average_time |
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191 | |
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192 | def eval_opencl(model_definition, pars, data, dtype='single', Nevals=1, cutoff=0.): |
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193 | try: |
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194 | model = core.load_model(model_definition, dtype=dtype, platform="ocl") |
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195 | except Exception,exc: |
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196 | print exc |
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197 | print "... trying again with single precision" |
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198 | model = core.load_model(model_definition, dtype='single', platform="ocl") |
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199 | calculator = DirectModel(data, model, cutoff=cutoff) |
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200 | value = None # silence the linter |
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201 | toc = tic() |
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202 | for _ in range(max(Nevals, 1)): # force at least one eval |
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203 | value = calculator(**pars) |
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204 | average_time = toc()*1000./Nevals |
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205 | return value, average_time |
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206 | |
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207 | |
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208 | def eval_ctypes(model_definition, pars, data, dtype='double', Nevals=1, cutoff=0.): |
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209 | model = core.load_model(model_definition, dtype=dtype, platform="dll") |
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210 | calculator = DirectModel(data, model, cutoff=cutoff) |
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211 | value = None # silence the linter |
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212 | toc = tic() |
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213 | for _ in range(max(Nevals, 1)): # force at least one eval |
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214 | value = calculator(**pars) |
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215 | average_time = toc()*1000./Nevals |
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216 | return value, average_time |
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217 | |
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218 | |
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219 | def make_data(qmax, is2D, Nq=128, resolution=0.0, accuracy='Low', view='log'): |
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220 | if is2D: |
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221 | data = empty_data2D(np.linspace(-qmax, qmax, Nq), resolution=resolution) |
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222 | data.accuracy = accuracy |
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223 | set_beam_stop(data, 0.004) |
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224 | index = ~data.mask |
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225 | else: |
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226 | if view == 'log': |
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227 | qmax = math.log10(qmax) |
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228 | q = np.logspace(qmax-3, qmax, Nq) |
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229 | else: |
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230 | q = np.linspace(0.001*qmax, qmax, Nq) |
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231 | data = empty_data1D(q, resolution=resolution) |
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232 | index = slice(None, None) |
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233 | return data, index |
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234 | |
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235 | def compare(name, pars, Ncomp, Nbase, opts, set_pars): |
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236 | model_definition = core.load_model_definition(name) |
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237 | |
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238 | view = ('linear' if '-linear' in opts |
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239 | else 'log' if '-log' in opts |
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240 | else 'q4' if '-q4' in opts |
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241 | else 'log') |
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242 | |
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243 | opt_values = dict(split |
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244 | for s in opts for split in ((s.split('='),)) |
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245 | if len(split) == 2) |
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246 | # Sort out data |
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247 | qmax = (10.0 if '-exq' in opts |
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248 | else 1.0 if '-highq' in opts |
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249 | else 0.2 if '-midq' in opts |
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250 | else 0.05) |
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251 | Nq = int(opt_values.get('-Nq', '128')) |
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252 | res = float(opt_values.get('-res', '0')) |
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253 | accuracy = opt_values.get('-accuracy', 'Low') |
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254 | is2D = "-2d" in opts |
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255 | data, index = make_data(qmax, is2D, Nq, res, accuracy, view=view) |
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256 | |
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257 | |
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258 | # modelling accuracy is determined by dtype and cutoff |
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259 | dtype = ('longdouble' if '-quad' in opts |
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260 | else 'double' if '-double' in opts |
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261 | else 'single') |
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262 | cutoff = float(opt_values.get('-cutoff','1e-5')) |
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263 | |
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264 | # randomize parameters |
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265 | #pars.update(set_pars) # set value before random to control range |
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266 | if '-random' in opts or '-random' in opt_values: |
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267 | seed = int(opt_values['-random']) if '-random' in opt_values else None |
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268 | pars, seed = randomize_model(pars, seed=seed) |
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269 | print "Randomize using -random=%i"%seed |
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270 | pars.update(set_pars) # set value after random to control value |
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271 | constrain_pars(model_definition, pars) |
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272 | |
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273 | # parameter selection |
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274 | if '-mono' in opts: |
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275 | suppress_pd(pars) |
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276 | if '-pars' in opts: |
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277 | print "pars",parlist(pars) |
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278 | |
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279 | # Base calculation |
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280 | if 0: |
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281 | from sasmodels.models import sphere as target |
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282 | base_name = target.name |
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283 | base, base_time = eval_ctypes(target, pars, data, |
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284 | dtype='longdouble', cutoff=0., Nevals=Ncomp) |
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285 | elif Nbase > 0 and "-ctypes" in opts and "-sasview" in opts: |
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286 | try: |
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287 | base, base_time = eval_sasview(model_definition, pars, data, Ncomp) |
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288 | base_name = "sasview" |
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289 | #print "base/sasview", (base-pars['background'])/(comp-pars['background']) |
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290 | print "sasview t=%.1f ms, intensity=%.0f"%(base_time, sum(base)) |
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291 | #print "sasview",comp |
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292 | except ImportError: |
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293 | traceback.print_exc() |
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294 | Ncomp = 0 |
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295 | elif Nbase > 0: |
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296 | base, base_time = eval_opencl(model_definition, pars, data, |
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297 | dtype=dtype, cutoff=cutoff, Nevals=Nbase) |
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298 | base_name = "ocl" |
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299 | print "opencl t=%.1f ms, intensity=%.0f"%(base_time, sum(base)) |
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300 | #print "base", base |
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301 | #print max(base), min(base) |
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302 | |
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303 | # Comparison calculation |
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304 | if Ncomp > 0 and "-ctypes" in opts: |
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305 | comp, comp_time = eval_ctypes(model_definition, pars, data, |
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306 | dtype=dtype, cutoff=cutoff, Nevals=Ncomp) |
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307 | comp_name = "ctypes" |
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308 | print "ctypes t=%.1f ms, intensity=%.0f"%(comp_time, sum(comp)) |
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309 | elif Ncomp > 0: |
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310 | try: |
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311 | comp, comp_time = eval_sasview(model_definition, pars, data, Ncomp) |
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312 | comp_name = "sasview" |
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313 | #print "base/sasview", (base-pars['background'])/(comp-pars['background']) |
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314 | print "sasview t=%.1f ms, intensity=%.0f"%(comp_time, sum(comp)) |
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315 | #print "sasview",comp |
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316 | except ImportError: |
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317 | traceback.print_exc() |
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318 | Ncomp = 0 |
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319 | |
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320 | # Compare, but only if computing both forms |
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321 | if Nbase > 0 and Ncomp > 0: |
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322 | #print "speedup %.2g"%(comp_time/base_time) |
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323 | #print "max |base/comp|", max(abs(base/comp)), "%.15g"%max(abs(base)), "%.15g"%max(abs(comp)) |
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324 | #comp *= max(base/comp) |
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325 | resid = (base - comp) |
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326 | relerr = resid/comp |
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327 | #bad = (relerr>1e-4) |
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328 | #print relerr[bad],comp[bad],base[bad],data.qx_data[bad],data.qy_data[bad] |
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329 | _print_stats("|%s-%s|"%(base_name,comp_name)+(" "*(3+len(comp_name))), resid) |
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330 | _print_stats("|(%s-%s)/%s|"%(base_name,comp_name,comp_name), relerr) |
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331 | |
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332 | # Plot if requested |
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333 | if '-noplot' in opts: return |
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334 | import matplotlib.pyplot as plt |
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335 | if Ncomp > 0: |
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336 | if Nbase > 0: plt.subplot(131) |
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337 | plot_theory(data, comp, view=view, plot_data=False) |
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338 | plt.title("%s t=%.1f ms"%(comp_name,comp_time)) |
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339 | #cbar_title = "log I" |
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340 | if Nbase > 0: |
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341 | if Ncomp > 0: plt.subplot(132) |
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342 | plot_theory(data, base, view=view, plot_data=False) |
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343 | plt.title("%s t=%.1f ms"%(base_name,base_time)) |
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344 | #cbar_title = "log I" |
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345 | if Ncomp > 0 and Nbase > 0: |
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346 | plt.subplot(133) |
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347 | if '-abs' in opts: |
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348 | err,errstr,errview = resid, "abs err", "linear" |
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349 | else: |
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350 | err,errstr,errview = abs(relerr), "rel err", "log" |
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351 | #err,errstr = base/comp,"ratio" |
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352 | plot_theory(data, None, resid=err, view=errview, plot_data=False) |
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353 | plt.title("max %s = %.3g"%(errstr, max(abs(err)))) |
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354 | #cbar_title = errstr if errview=="linear" else "log "+errstr |
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355 | #if is2D: |
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356 | # h = plt.colorbar() |
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357 | # h.ax.set_title(cbar_title) |
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358 | |
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359 | if Ncomp > 0 and Nbase > 0 and '-hist' in opts: |
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360 | plt.figure() |
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361 | v = relerr |
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362 | v[v==0] = 0.5*np.min(np.abs(v[v!=0])) |
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363 | plt.hist(np.log10(np.abs(v)), normed=1, bins=50); |
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364 | plt.xlabel('log10(err), err = | F(q) single - F(q) double| / | F(q) double |'); |
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365 | plt.ylabel('P(err)') |
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366 | plt.title('Comparison of single and double precision models for %s'%name) |
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367 | |
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368 | plt.show() |
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369 | |
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370 | def _print_stats(label, err): |
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371 | sorted_err = np.sort(abs(err)) |
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372 | p50 = int((len(err)-1)*0.50) |
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373 | p98 = int((len(err)-1)*0.98) |
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374 | data = [ |
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375 | "max:%.3e"%sorted_err[-1], |
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376 | "median:%.3e"%sorted_err[p50], |
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377 | "98%%:%.3e"%sorted_err[p98], |
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378 | "rms:%.3e"%np.sqrt(np.mean(err**2)), |
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379 | "zero-offset:%+.3e"%np.mean(err), |
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380 | ] |
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381 | print label," ".join(data) |
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382 | |
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383 | |
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384 | |
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385 | # =========================================================================== |
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386 | # |
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387 | USAGE=""" |
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388 | usage: compare.py model [Nopencl] [Nsasview] [options...] [key=val] |
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389 | |
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390 | Compare the speed and value for a model between the SasView original and the |
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391 | OpenCL rewrite. |
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392 | |
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393 | model is the name of the model to compare (see below). |
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394 | Nopencl is the number of times to run the OpenCL model (default=5) |
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395 | Nsasview is the number of times to run the Sasview model (default=1) |
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396 | |
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397 | Options (* for default): |
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398 | |
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399 | -plot*/-noplot plots or suppress the plot of the model |
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400 | -single*/-double/-quad use single/double/quad precision for comparison |
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401 | -lowq*/-midq/-highq/-exq use q values up to 0.05, 0.2, 1.0, 10.0 |
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402 | -Nq=128 sets the number of Q points in the data set |
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403 | -1d*/-2d computes 1d or 2d data |
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404 | -preset*/-random[=seed] preset or random parameters |
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405 | -mono/-poly* force monodisperse/polydisperse |
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406 | -ctypes/-sasview* selects gpu:cpu, gpu:sasview, or sasview:cpu if both |
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407 | -cutoff=1e-5* cutoff value for including a point in polydispersity |
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408 | -pars/-nopars* prints the parameter set or not |
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409 | -abs/-rel* plot relative or absolute error |
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410 | -linear/-log/-q4 intensity scaling |
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411 | -hist/-nohist* plot histogram of relative error |
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412 | -res=0 sets the resolution width dQ/Q if calculating with resolution |
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413 | -accuracy=Low resolution accuracy Low, Mid, High, Xhigh |
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414 | |
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415 | Key=value pairs allow you to set specific values to any of the model |
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416 | parameters. |
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417 | |
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418 | Available models: |
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419 | """ |
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420 | |
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421 | |
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422 | NAME_OPTIONS = set([ |
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423 | 'plot','noplot', |
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424 | 'single','double','quad', |
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425 | 'lowq','midq','highq','exq', |
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426 | '2d','1d', |
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427 | 'preset','random', |
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428 | 'poly','mono', |
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429 | 'sasview','ctypes', |
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430 | 'nopars','pars', |
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431 | 'rel','abs', |
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432 | 'linear', 'log', 'q4', |
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433 | 'hist','nohist', |
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434 | ]) |
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435 | VALUE_OPTIONS = [ |
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436 | # Note: random is both a name option and a value option |
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437 | 'cutoff', 'random', 'Nq', 'res', 'accuracy', |
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438 | ] |
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439 | |
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440 | def columnize(L, indent="", width=79): |
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441 | column_width = max(len(w) for w in L) + 1 |
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442 | num_columns = (width - len(indent)) // column_width |
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443 | num_rows = len(L) // num_columns |
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444 | L = L + [""] * (num_rows*num_columns - len(L)) |
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445 | columns = [L[k*num_rows:(k+1)*num_rows] for k in range(num_columns)] |
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446 | lines = [" ".join("%-*s"%(column_width, entry) for entry in row) |
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447 | for row in zip(*columns)] |
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448 | output = indent + ("\n"+indent).join(lines) |
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449 | return output |
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450 | |
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451 | |
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452 | def get_demo_pars(model_definition): |
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453 | info = generate.make_info(model_definition) |
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454 | pars = dict((p[0],p[2]) for p in info['parameters']) |
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455 | pars.update(info['demo']) |
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456 | return pars |
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457 | |
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458 | def main(): |
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459 | opts = [arg for arg in sys.argv[1:] if arg.startswith('-')] |
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460 | popts = [arg for arg in sys.argv[1:] if not arg.startswith('-') and '=' in arg] |
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461 | args = [arg for arg in sys.argv[1:] if not arg.startswith('-') and '=' not in arg] |
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462 | models = "\n ".join("%-15s"%v for v in MODELS) |
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463 | if len(args) == 0: |
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464 | print(USAGE) |
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465 | print(columnize(MODELS, indent=" ")) |
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466 | sys.exit(1) |
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467 | if args[0] not in MODELS: |
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468 | print "Model %r not available. Use one of:\n %s"%(args[0],models) |
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469 | sys.exit(1) |
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470 | if len(args) > 3: |
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471 | print("expected parameters: model Nopencl Nsasview") |
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472 | |
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473 | invalid = [o[1:] for o in opts |
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474 | if o[1:] not in NAME_OPTIONS |
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475 | and not any(o.startswith('-%s='%t) for t in VALUE_OPTIONS)] |
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476 | if invalid: |
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477 | print "Invalid options: %s"%(", ".join(invalid)) |
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478 | sys.exit(1) |
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479 | |
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480 | # Get demo parameters from model definition, or use default parameters |
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481 | # if model does not define demo parameters |
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482 | name = args[0] |
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483 | model_definition = core.load_model_definition(name) |
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484 | pars = get_demo_pars(model_definition) |
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485 | |
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486 | Ncomp = int(args[1]) if len(args) > 1 else 5 |
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487 | Nbase = int(args[2]) if len(args) > 2 else 1 |
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488 | |
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489 | # Fill in default polydispersity parameters |
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490 | pds = set(p.split('_pd')[0] for p in pars if p.endswith('_pd')) |
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491 | for p in pds: |
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492 | if p+"_pd_nsigma" not in pars: pars[p+"_pd_nsigma"] = 3 |
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493 | if p+"_pd_type" not in pars: pars[p+"_pd_type"] = "gaussian" |
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494 | |
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495 | # Fill in parameters given on the command line |
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496 | set_pars = {} |
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497 | for arg in popts: |
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498 | k,v = arg.split('=',1) |
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499 | if k not in pars: |
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500 | # extract base name without distribution |
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501 | s = set(p.split('_pd')[0] for p in pars) |
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502 | print "%r invalid; parameters are: %s"%(k,", ".join(sorted(s))) |
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503 | sys.exit(1) |
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504 | set_pars[k] = float(v) if not v.endswith('type') else v |
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505 | |
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506 | compare(name, pars, Ncomp, Nbase, opts, set_pars) |
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507 | |
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508 | if __name__ == "__main__": |
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509 | main() |
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