1 | """ |
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2 | SAS model constructor. |
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3 | |
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4 | Small angle scattering models are defined by a set of kernel functions: |
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5 | |
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6 | *Iq(q, p1, p2, ...)* returns the scattering at q for a form with |
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7 | particular dimensions averaged over all orientations. |
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8 | |
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9 | *Iqxy(qx, qy, p1, p2, ...)* returns the scattering at qx, qy for a form |
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10 | with particular dimensions for a single orientation. |
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11 | |
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12 | *Imagnetic(qx, qy, result[], p1, p2, ...)* returns the scattering for the |
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13 | polarized neutron spin states (up-up, up-down, down-up, down-down) for |
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14 | a form with particular dimensions for a single orientation. |
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15 | |
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16 | *form_volume(p1, p2, ...)* returns the volume of the form with particular |
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17 | dimension. |
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18 | |
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19 | *ER(p1, p2, ...)* returns the effective radius of the form with |
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20 | particular dimensions. |
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21 | |
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22 | *VR(p1, p2, ...)* returns the volume ratio for core-shell style forms. |
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23 | |
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24 | These functions are defined in a kernel module .py script and an associated |
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25 | set of .c files. The model constructor will use them to create models with |
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26 | polydispersity across volume and orientation parameters, and provide |
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27 | scale and background parameters for each model. |
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28 | |
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29 | *Iq*, *Iqxy*, *Imagnetic* and *form_volume* should be stylized C-99 |
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30 | functions written for OpenCL. All functions need prototype declarations |
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31 | even if the are defined before they are used. OpenCL does not support |
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32 | *#include* preprocessor directives, so instead the list of includes needs |
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33 | to be given as part of the metadata in the kernel module definition. |
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34 | The included files should be listed using a path relative to the kernel |
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35 | module, or if using "lib/file.c" if it is one of the standard includes |
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36 | provided with the sasmodels source. The includes need to be listed in |
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37 | order so that functions are defined before they are used. |
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38 | |
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39 | Floating point values should be declared as *double*. For single precision |
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40 | calculations, *double* will be replaced by *float*. The single precision |
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41 | conversion will also tag floating point constants with "f" to make them |
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42 | single precision constants. When using integral values in floating point |
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43 | expressions, they should be expressed as floating point values by including |
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44 | a decimal point. This includes 0., 1. and 2. |
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45 | |
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46 | OpenCL has a *sincos* function which can improve performance when both |
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47 | the *sin* and *cos* values are needed for a particular argument. Since |
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48 | this function does not exist in C99, all use of *sincos* should be |
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49 | replaced by the macro *SINCOS(value, sn, cn)* where *sn* and *cn* are |
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50 | previously declared *double* variables. When compiled for systems without |
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51 | OpenCL, *SINCOS* will be replaced by *sin* and *cos* calls. If *value* is |
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52 | an expression, it will appear twice in this case; whether or not it will be |
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53 | evaluated twice depends on the quality of the compiler. |
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54 | |
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55 | If the input parameters are invalid, the scattering calculator should |
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56 | return a negative number. Particularly with polydispersity, there are |
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57 | some sets of shape parameters which lead to nonsensical forms, such |
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58 | as a capped cylinder where the cap radius is smaller than the |
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59 | cylinder radius. The polydispersity calculation will ignore these points, |
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60 | effectively chopping the parameter weight distributions at the boundary |
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61 | of the infeasible region. The resulting scattering will be set to |
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62 | background. This will work correctly even when polydispersity is off. |
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63 | |
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64 | *ER* and *VR* are python functions which operate on parameter vectors. |
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65 | The constructor code will generate the necessary vectors for computing |
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66 | them with the desired polydispersity. |
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67 | |
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68 | The available kernel parameters are defined as a list, with each parameter |
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69 | defined as a sublist with the following elements: |
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70 | |
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71 | *name* is the name that will be used in the call to the kernel |
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72 | function and the name that will be displayed to the user. Names |
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73 | should be lower case, with words separated by underscore. If |
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74 | acronyms are used, the whole acronym should be upper case. |
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75 | |
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76 | *units* should be one of *degrees* for angles, *Ang* for lengths, |
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77 | *1e-6/Ang^2* for SLDs. |
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78 | |
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79 | *default value* will be the initial value for the model when it |
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80 | is selected, or when an initial value is not otherwise specified. |
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81 | |
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82 | *limits = [lb, ub]* are the hard limits on the parameter value, used to |
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83 | limit the polydispersity density function. In the fit, the parameter limits |
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84 | given to the fit are the limits on the central value of the parameter. |
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85 | If there is polydispersity, it will evaluate parameter values outside |
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86 | the fit limits, but not outside the hard limits specified in the model. |
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87 | If there are no limits, use +/-inf imported from numpy. |
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88 | |
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89 | *type* indicates how the parameter will be used. "volume" parameters |
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90 | will be used in all functions. "orientation" parameters will be used |
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91 | in *Iqxy* and *Imagnetic*. "magnetic* parameters will be used in |
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92 | *Imagnetic* only. If *type* is the empty string, the parameter will |
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93 | be used in all of *Iq*, *Iqxy* and *Imagnetic*. "sld" parameters |
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94 | can automatically be promoted to magnetic parameters, each of which |
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95 | will have a magnitude and a direction, which may be different from |
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96 | other sld parameters. |
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97 | |
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98 | *description* is a short description of the parameter. This will |
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99 | be displayed in the parameter table and used as a tool tip for the |
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100 | parameter value in the user interface. |
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101 | |
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102 | The kernel module must set variables defining the kernel meta data: |
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103 | |
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104 | *id* is an implicit variable formed from the filename. It will be |
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105 | a valid python identifier, and will be used as the reference into |
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106 | the html documentation, with '_' replaced by '-'. |
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107 | |
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108 | *name* is the model name as displayed to the user. If it is missing, |
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109 | it will be constructed from the id. |
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110 | |
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111 | *title* is a short description of the model, suitable for a tool tip, |
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112 | or a one line model summary in a table of models. |
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113 | |
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114 | *description* is an extended description of the model to be displayed |
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115 | while the model parameters are being edited. |
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116 | |
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117 | *parameters* is the list of parameters. Parameters in the kernel |
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118 | functions must appear in the same order as they appear in the |
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119 | parameters list. Two additional parameters, *scale* and *background* |
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120 | are added to the beginning of the parameter list. They will show up |
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121 | in the documentation as model parameters, but they are never sent to |
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122 | the kernel functions. Note that *effect_radius* and *volfraction* |
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123 | must occur first in structure factor calculations. |
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124 | |
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125 | *category* is the default category for the model. The category is |
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126 | two level structure, with the form "group:section", indicating where |
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127 | in the manual the model will be located. Models are alphabetical |
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128 | within their section. |
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129 | |
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130 | *source* is the list of C-99 source files that must be joined to |
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131 | create the OpenCL kernel functions. The files defining the functions |
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132 | need to be listed before the files which use the functions. |
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133 | |
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134 | *ER* is a python function defining the effective radius. If it is |
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135 | not present, the effective radius is 0. |
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136 | |
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137 | *VR* is a python function defining the volume ratio. If it is not |
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138 | present, the volume ratio is 1. |
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139 | |
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140 | *form_volume*, *Iq*, *Iqxy*, *Imagnetic* are strings containing the |
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141 | C source code for the body of the volume, Iq, and Iqxy functions |
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142 | respectively. These can also be defined in the last source file. |
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143 | |
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144 | *Iq* and *Iqxy* also be instead be python functions defining the |
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145 | kernel. If they are marked as *Iq.vectorized = True* then the |
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146 | kernel is passed the entire *q* vector at once, otherwise it is |
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147 | passed values one *q* at a time. The performance improvement of |
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148 | this step is significant. |
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149 | |
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150 | *demo* is a dictionary of parameter=value defining a set of |
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151 | parameters to use by default when *compare* is called. Any |
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152 | parameter not set in *demo* gets the initial value from the |
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153 | parameter list. *demo* is mostly needed to set the default |
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154 | polydispersity values for tests. |
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155 | |
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156 | *oldname* is the name of the model in sasview before sasmodels |
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157 | was split into its own package, and *oldpars* is a dictionary |
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158 | of *parameter: old_parameter* pairs defining the new names for |
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159 | the parameters. This is used by *compare* to check the values |
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160 | of the new model against the values of the old model before |
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161 | you are ready to add the new model to sasmodels. |
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162 | |
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163 | |
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164 | An *model_info* dictionary is constructed from the kernel meta data and |
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165 | returned to the caller. |
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166 | |
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167 | The model evaluator, function call sequence consists of q inputs and the return vector, |
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168 | followed by the loop value/weight vector, followed by the values for |
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169 | the non-polydisperse parameters, followed by the lengths of the |
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170 | polydispersity loops. To construct the call for 1D models, the |
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171 | categories *fixed-1d* and *pd-1d* list the names of the parameters |
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172 | of the non-polydisperse and the polydisperse parameters respectively. |
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173 | Similarly, *fixed-2d* and *pd-2d* provide parameter names for 2D models. |
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174 | The *pd-rel* category is a set of those parameters which give |
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175 | polydispersitiy as a portion of the value (so a 10% length dispersity |
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176 | would use a polydispersity value of 0.1) rather than absolute |
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177 | dispersity such as an angle plus or minus 15 degrees. |
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178 | |
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179 | The *volume* category lists the volume parameters in order for calls |
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180 | to volume within the kernel (used for volume normalization) and for |
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181 | calls to ER and VR for effective radius and volume ratio respectively. |
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182 | |
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183 | The *orientation* and *magnetic* categories list the orientation and |
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184 | magnetic parameters. These are used by the sasview interface. The |
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185 | blank category is for parameters such as scale which don't have any |
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186 | other marking. |
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187 | |
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188 | The doc string at the start of the kernel module will be used to |
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189 | construct the model documentation web pages. Embedded figures should |
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190 | appear in the subdirectory "img" beside the model definition, and tagged |
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191 | with the kernel module name to avoid collision with other models. Some |
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192 | file systems are case-sensitive, so only use lower case characters for |
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193 | file names and extensions. |
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194 | |
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195 | |
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196 | The function :func:`make` loads the metadata from the module and returns |
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197 | the kernel source. The function :func:`make_doc` extracts the doc string |
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198 | and adds the parameter table to the top. The function :func:`model_sources` |
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199 | returns a list of files required by the model. |
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200 | |
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201 | Code follows the C99 standard with the following extensions and conditions:: |
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202 | |
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203 | M_PI_180 = pi/180 |
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204 | M_4PI_3 = 4pi/3 |
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205 | square(x) = x*x |
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206 | cube(x) = x*x*x |
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207 | sinc(x) = sin(x)/x, with sin(0)/0 -> 1 |
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208 | all double precision constants must include the decimal point |
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209 | all double declarations may be converted to half, float, or long double |
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210 | FLOAT_SIZE is the number of bytes in the converted variables |
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211 | """ |
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212 | from __future__ import print_function |
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213 | |
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214 | # TODO: identify model files which have changed since loading and reload them. |
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215 | |
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216 | import sys |
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217 | from os.path import abspath, dirname, join as joinpath, exists, basename, \ |
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218 | splitext |
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219 | import re |
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220 | import string |
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221 | import warnings |
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222 | from collections import namedtuple |
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223 | |
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224 | import numpy as np |
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225 | |
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226 | PARAMETER_FIELDS = ['name', 'units', 'default', 'limits', 'type', 'description'] |
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227 | Parameter = namedtuple('Parameter', PARAMETER_FIELDS) |
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228 | |
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229 | #TODO: determine which functions are useful outside of generate |
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230 | #__all__ = ["model_info", "make_doc", "make_source", "convert_type"] |
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231 | |
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232 | C_KERNEL_TEMPLATE_PATH = joinpath(dirname(__file__), 'kernel_template.c') |
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233 | |
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234 | F16 = np.dtype('float16') |
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235 | F32 = np.dtype('float32') |
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236 | F64 = np.dtype('float64') |
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237 | try: # CRUFT: older numpy does not support float128 |
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238 | F128 = np.dtype('float128') |
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239 | except TypeError: |
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240 | F128 = None |
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241 | |
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242 | # Scale and background, which are parameters common to every form factor |
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243 | COMMON_PARAMETERS = [ |
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244 | ["scale", "", 1, [0, np.inf], "", "Source intensity"], |
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245 | ["background", "1/cm", 1e-3, [0, np.inf], "", "Source background"], |
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246 | ] |
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247 | |
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248 | # Conversion from units defined in the parameter table for each model |
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249 | # to units displayed in the sphinx documentation. |
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250 | RST_UNITS = { |
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251 | "Ang": "|Ang|", |
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252 | "1/Ang": "|Ang^-1|", |
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253 | "1/Ang^2": "|Ang^-2|", |
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254 | "1e-6/Ang^2": "|1e-6Ang^-2|", |
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255 | "degrees": "degree", |
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256 | "1/cm": "|cm^-1|", |
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257 | "Ang/cm": "|Ang*cm^-1|", |
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258 | "g/cm3": "|g/cm^3|", |
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259 | "mg/m2": "|mg/m^2|", |
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260 | "": "None", |
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261 | } |
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262 | |
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263 | # Headers for the parameters tables in th sphinx documentation |
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264 | PARTABLE_HEADERS = [ |
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265 | "Parameter", |
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266 | "Description", |
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267 | "Units", |
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268 | "Default value", |
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269 | ] |
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270 | |
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271 | # Minimum width for a default value (this is shorter than the column header |
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272 | # width, so will be ignored). |
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273 | PARTABLE_VALUE_WIDTH = 10 |
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274 | |
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275 | # Documentation header for the module, giving the model name, its short |
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276 | # description and its parameter table. The remainder of the doc comes |
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277 | # from the module docstring. |
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278 | DOC_HEADER = """.. _%(id)s: |
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279 | |
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280 | %(name)s |
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281 | ======================================================= |
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282 | |
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283 | %(title)s |
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284 | |
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285 | %(parameters)s |
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286 | |
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287 | %(returns)s |
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288 | |
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289 | %(docs)s |
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290 | """ |
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291 | |
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292 | def format_units(units): |
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293 | """ |
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294 | Convert units into ReStructured Text format. |
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295 | """ |
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296 | return "string" if isinstance(units, list) else RST_UNITS.get(units, units) |
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297 | |
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298 | def make_partable(pars): |
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299 | """ |
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300 | Generate the parameter table to include in the sphinx documentation. |
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301 | """ |
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302 | column_widths = [ |
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303 | max(len(p.name) for p in pars), |
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304 | max(len(p.description) for p in pars), |
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305 | max(len(format_units(p.units)) for p in pars), |
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306 | PARTABLE_VALUE_WIDTH, |
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307 | ] |
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308 | column_widths = [max(w, len(h)) |
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309 | for w, h in zip(column_widths, PARTABLE_HEADERS)] |
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310 | |
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311 | sep = " ".join("="*w for w in column_widths) |
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312 | lines = [ |
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313 | sep, |
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314 | " ".join("%-*s" % (w, h) |
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315 | for w, h in zip(column_widths, PARTABLE_HEADERS)), |
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316 | sep, |
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317 | ] |
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318 | for p in pars: |
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319 | lines.append(" ".join([ |
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320 | "%-*s" % (column_widths[0], p.name), |
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321 | "%-*s" % (column_widths[1], p.description), |
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322 | "%-*s" % (column_widths[2], format_units(p.units)), |
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323 | "%*g" % (column_widths[3], p.default), |
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324 | ])) |
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325 | lines.append(sep) |
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326 | return "\n".join(lines) |
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327 | |
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328 | def _search(search_path, filename): |
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329 | """ |
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330 | Find *filename* in *search_path*. |
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331 | |
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332 | Raises ValueError if file does not exist. |
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333 | """ |
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334 | for path in search_path: |
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335 | target = joinpath(path, filename) |
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336 | if exists(target): |
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337 | return target |
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338 | raise ValueError("%r not found in %s" % (filename, search_path)) |
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339 | |
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340 | def model_sources(model_info): |
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341 | """ |
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342 | Return a list of the sources file paths for the module. |
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343 | """ |
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344 | search_path = [dirname(model_info['filename']), |
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345 | abspath(joinpath(dirname(__file__), 'models'))] |
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346 | return [_search(search_path, f) for f in model_info['source']] |
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347 | |
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348 | # Pragmas for enable OpenCL features. Be sure to protect them so that they |
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349 | # still compile even if OpenCL is not present. |
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350 | _F16_PRAGMA = """\ |
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351 | #if defined(__OPENCL_VERSION__) && !defined(cl_khr_fp16) |
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352 | # pragma OPENCL EXTENSION cl_khr_fp16: enable |
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353 | #endif |
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354 | """ |
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355 | |
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356 | _F64_PRAGMA = """\ |
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357 | #if defined(__OPENCL_VERSION__) && !defined(cl_khr_fp64) |
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358 | # pragma OPENCL EXTENSION cl_khr_fp64: enable |
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359 | #endif |
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360 | """ |
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361 | |
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362 | def convert_type(source, dtype): |
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363 | """ |
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364 | Convert code from double precision to the desired type. |
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365 | |
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366 | Floating point constants are tagged with 'f' for single precision or 'L' |
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367 | for long double precision. |
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368 | """ |
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369 | if dtype == F16: |
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370 | fbytes = 2 |
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371 | source = _F16_PRAGMA + _convert_type(source, "half", "f") |
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372 | elif dtype == F32: |
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373 | fbytes = 4 |
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374 | source = _convert_type(source, "float", "f") |
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375 | elif dtype == F64: |
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376 | fbytes = 8 |
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377 | source = _F64_PRAGMA + source # Source is already double |
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378 | elif dtype == F128: |
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379 | fbytes = 16 |
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380 | source = _convert_type(source, "long double", "L") |
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381 | else: |
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382 | raise ValueError("Unexpected dtype in source conversion: %s"%dtype) |
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383 | return ("#define FLOAT_SIZE %d\n"%fbytes)+source |
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384 | |
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385 | |
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386 | def _convert_type(source, type_name, constant_flag): |
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387 | """ |
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388 | Replace 'double' with *type_name* in *source*, tagging floating point |
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389 | constants with *constant_flag*. |
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390 | """ |
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391 | # Convert double keyword to float/long double/half. |
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392 | # Accept an 'n' # parameter for vector # values, where n is 2, 4, 8 or 16. |
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393 | # Assume complex numbers are represented as cdouble which is typedef'd |
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394 | # to double2. |
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395 | source = re.sub(r'(^|[^a-zA-Z0-9_]c?)double(([248]|16)?($|[^a-zA-Z0-9_]))', |
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396 | r'\1%s\2'%type_name, source) |
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397 | # Convert floating point constants to single by adding 'f' to the end, |
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398 | # or long double with an 'L' suffix. OS/X complains if you don't do this. |
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399 | source = re.sub(r'[^a-zA-Z_](\d*[.]\d+|\d+[.]\d*)([eE][+-]?\d+)?', |
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400 | r'\g<0>%s'%constant_flag, source) |
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401 | return source |
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402 | |
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403 | |
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404 | def kernel_name(model_info, is_2d): |
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405 | """ |
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406 | Name of the exported kernel symbol. |
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407 | """ |
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408 | return model_info['name'] + "_" + ("Iqxy" if is_2d else "Iq") |
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409 | |
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410 | |
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411 | def indent(s, depth): |
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412 | """ |
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413 | Indent a string of text with *depth* additional spaces on each line. |
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414 | """ |
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415 | spaces = " "*depth |
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416 | sep = "\n" + spaces |
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417 | return spaces + sep.join(s.split("\n")) |
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418 | |
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419 | |
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420 | LOOP_OPEN = """\ |
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421 | for (int %(name)s_i=0; %(name)s_i < N%(name)s; %(name)s_i++) { |
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422 | const double %(name)s = loops[2*(%(name)s_i%(offset)s)]; |
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423 | const double %(name)s_w = loops[2*(%(name)s_i%(offset)s)+1];\ |
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424 | """ |
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425 | def build_polydispersity_loops(pd_pars): |
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426 | """ |
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427 | Build polydispersity loops |
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428 | |
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429 | Returns loop opening and loop closing |
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430 | """ |
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431 | depth = 4 |
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432 | offset = "" |
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433 | loop_head = [] |
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434 | loop_end = [] |
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435 | for name in pd_pars: |
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436 | subst = {'name': name, 'offset': offset} |
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437 | loop_head.append(indent(LOOP_OPEN % subst, depth)) |
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438 | loop_end.insert(0, (" "*depth) + "}") |
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439 | offset += '+N' + name |
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440 | depth += 2 |
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441 | return "\n".join(loop_head), "\n".join(loop_end) |
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442 | |
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443 | C_KERNEL_TEMPLATE = None |
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444 | def make_source(model_info): |
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445 | """ |
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446 | Generate the OpenCL/ctypes kernel from the module info. |
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447 | |
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448 | Uses source files found in the given search path. |
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449 | """ |
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450 | if callable(model_info['Iq']): |
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451 | return None |
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452 | |
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453 | # TODO: need something other than volume to indicate dispersion parameters |
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454 | # No volume normalization despite having a volume parameter. |
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455 | # Thickness is labelled a volume in order to trigger polydispersity. |
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456 | # May want a separate dispersion flag, or perhaps a separate category for |
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457 | # disperse, but not volume. Volume parameters also use relative values |
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458 | # for the distribution rather than the absolute values used by angular |
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459 | # dispersion. Need to be careful that necessary parameters are available |
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460 | # for computing volume even if we allow non-disperse volume parameters. |
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461 | |
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462 | # Load template |
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463 | global C_KERNEL_TEMPLATE |
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464 | if C_KERNEL_TEMPLATE is None: |
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465 | with open(C_KERNEL_TEMPLATE_PATH) as fid: |
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466 | C_KERNEL_TEMPLATE = fid.read() |
---|
467 | |
---|
468 | # Load additional sources |
---|
469 | source = [open(f).read() for f in model_sources(model_info)] |
---|
470 | |
---|
471 | # Prepare defines |
---|
472 | defines = [] |
---|
473 | partype = model_info['partype'] |
---|
474 | pd_1d = partype['pd-1d'] |
---|
475 | pd_2d = partype['pd-2d'] |
---|
476 | fixed_1d = partype['fixed-1d'] |
---|
477 | fixed_2d = partype['fixed-1d'] |
---|
478 | |
---|
479 | iq_parameters = [p.name |
---|
480 | for p in model_info['parameters'][2:] # skip scale, background |
---|
481 | if p.name in set(fixed_1d + pd_1d)] |
---|
482 | iqxy_parameters = [p.name |
---|
483 | for p in model_info['parameters'][2:] # skip scale, background |
---|
484 | if p.name in set(fixed_2d + pd_2d)] |
---|
485 | volume_parameters = [p.name |
---|
486 | for p in model_info['parameters'] |
---|
487 | if p.type == 'volume'] |
---|
488 | |
---|
489 | # Fill in defintions for volume parameters |
---|
490 | if volume_parameters: |
---|
491 | defines.append(('VOLUME_PARAMETERS', |
---|
492 | ','.join(volume_parameters))) |
---|
493 | defines.append(('VOLUME_WEIGHT_PRODUCT', |
---|
494 | '*'.join(p + '_w' for p in volume_parameters))) |
---|
495 | |
---|
496 | # Generate form_volume function from body only |
---|
497 | if model_info['form_volume'] is not None: |
---|
498 | if volume_parameters: |
---|
499 | vol_par_decl = ', '.join('double ' + p for p in volume_parameters) |
---|
500 | else: |
---|
501 | vol_par_decl = 'void' |
---|
502 | defines.append(('VOLUME_PARAMETER_DECLARATIONS', |
---|
503 | vol_par_decl)) |
---|
504 | fn = """\ |
---|
505 | double form_volume(VOLUME_PARAMETER_DECLARATIONS); |
---|
506 | double form_volume(VOLUME_PARAMETER_DECLARATIONS) { |
---|
507 | %(body)s |
---|
508 | } |
---|
509 | """ % {'body':model_info['form_volume']} |
---|
510 | source.append(fn) |
---|
511 | |
---|
512 | # Fill in definitions for Iq parameters |
---|
513 | defines.append(('IQ_KERNEL_NAME', model_info['name'] + '_Iq')) |
---|
514 | defines.append(('IQ_PARAMETERS', ', '.join(iq_parameters))) |
---|
515 | if fixed_1d: |
---|
516 | defines.append(('IQ_FIXED_PARAMETER_DECLARATIONS', |
---|
517 | ', \\\n '.join('const double %s' % p for p in fixed_1d))) |
---|
518 | if pd_1d: |
---|
519 | defines.append(('IQ_WEIGHT_PRODUCT', |
---|
520 | '*'.join(p + '_w' for p in pd_1d))) |
---|
521 | defines.append(('IQ_DISPERSION_LENGTH_DECLARATIONS', |
---|
522 | ', \\\n '.join('const int N%s' % p for p in pd_1d))) |
---|
523 | defines.append(('IQ_DISPERSION_LENGTH_SUM', |
---|
524 | '+'.join('N' + p for p in pd_1d))) |
---|
525 | open_loops, close_loops = build_polydispersity_loops(pd_1d) |
---|
526 | defines.append(('IQ_OPEN_LOOPS', |
---|
527 | open_loops.replace('\n', ' \\\n'))) |
---|
528 | defines.append(('IQ_CLOSE_LOOPS', |
---|
529 | close_loops.replace('\n', ' \\\n'))) |
---|
530 | if model_info['Iq'] is not None: |
---|
531 | defines.append(('IQ_PARAMETER_DECLARATIONS', |
---|
532 | ', '.join('double ' + p for p in iq_parameters))) |
---|
533 | fn = """\ |
---|
534 | double Iq(double q, IQ_PARAMETER_DECLARATIONS); |
---|
535 | double Iq(double q, IQ_PARAMETER_DECLARATIONS) { |
---|
536 | %(body)s |
---|
537 | } |
---|
538 | """ % {'body':model_info['Iq']} |
---|
539 | source.append(fn) |
---|
540 | |
---|
541 | # Fill in definitions for Iqxy parameters |
---|
542 | defines.append(('IQXY_KERNEL_NAME', model_info['name'] + '_Iqxy')) |
---|
543 | defines.append(('IQXY_PARAMETERS', ', '.join(iqxy_parameters))) |
---|
544 | if fixed_2d: |
---|
545 | defines.append(('IQXY_FIXED_PARAMETER_DECLARATIONS', |
---|
546 | ', \\\n '.join('const double %s' % p for p in fixed_2d))) |
---|
547 | if pd_2d: |
---|
548 | defines.append(('IQXY_WEIGHT_PRODUCT', |
---|
549 | '*'.join(p + '_w' for p in pd_2d))) |
---|
550 | defines.append(('IQXY_DISPERSION_LENGTH_DECLARATIONS', |
---|
551 | ', \\\n '.join('const int N%s' % p for p in pd_2d))) |
---|
552 | defines.append(('IQXY_DISPERSION_LENGTH_SUM', |
---|
553 | '+'.join('N' + p for p in pd_2d))) |
---|
554 | open_loops, close_loops = build_polydispersity_loops(pd_2d) |
---|
555 | defines.append(('IQXY_OPEN_LOOPS', |
---|
556 | open_loops.replace('\n', ' \\\n'))) |
---|
557 | defines.append(('IQXY_CLOSE_LOOPS', |
---|
558 | close_loops.replace('\n', ' \\\n'))) |
---|
559 | if model_info['Iqxy'] is not None: |
---|
560 | defines.append(('IQXY_PARAMETER_DECLARATIONS', |
---|
561 | ', '.join('double ' + p for p in iqxy_parameters))) |
---|
562 | fn = """\ |
---|
563 | double Iqxy(double qx, double qy, IQXY_PARAMETER_DECLARATIONS); |
---|
564 | double Iqxy(double qx, double qy, IQXY_PARAMETER_DECLARATIONS) { |
---|
565 | %(body)s |
---|
566 | } |
---|
567 | """ % {'body':model_info['Iqxy']} |
---|
568 | source.append(fn) |
---|
569 | |
---|
570 | # Need to know if we have a theta parameter for Iqxy; it is not there |
---|
571 | # for the magnetic sphere model, for example, which has a magnetic |
---|
572 | # orientation but no shape orientation. |
---|
573 | if 'theta' in pd_2d: |
---|
574 | defines.append(('IQXY_HAS_THETA', '1')) |
---|
575 | |
---|
576 | #for d in defines: print(d) |
---|
577 | defines = '\n'.join('#define %s %s' % (k, v) for k, v in defines) |
---|
578 | sources = '\n\n'.join(source) |
---|
579 | return C_KERNEL_TEMPLATE % { |
---|
580 | 'DEFINES': defines, |
---|
581 | 'SOURCES': sources, |
---|
582 | } |
---|
583 | |
---|
584 | def categorize_parameters(pars): |
---|
585 | """ |
---|
586 | Build parameter categories out of the the parameter definitions. |
---|
587 | |
---|
588 | Returns a dictionary of categories. |
---|
589 | |
---|
590 | Note: these categories are subject to change, depending on the needs of |
---|
591 | the UI and the needs of the kernel calling function. |
---|
592 | |
---|
593 | The categories are as follows: |
---|
594 | |
---|
595 | * *volume* list of volume parameter names |
---|
596 | * *orientation* list of orientation parameters |
---|
597 | * *magnetic* list of magnetic parameters |
---|
598 | * *<empty string>* list of parameters that have no type info |
---|
599 | |
---|
600 | Each parameter is in one and only one category. |
---|
601 | |
---|
602 | The following derived categories are created: |
---|
603 | |
---|
604 | * *fixed-1d* list of non-polydisperse parameters for 1D models |
---|
605 | * *pd-1d* list of polydisperse parameters for 1D models |
---|
606 | * *fixed-2d* list of non-polydisperse parameters for 2D models |
---|
607 | * *pd-d2* list of polydisperse parameters for 2D models |
---|
608 | """ |
---|
609 | partype = { |
---|
610 | 'volume': [], 'orientation': [], 'magnetic': [], 'sld': [], '': [], |
---|
611 | 'fixed-1d': [], 'fixed-2d': [], 'pd-1d': [], 'pd-2d': [], |
---|
612 | 'pd-rel': set(), |
---|
613 | } |
---|
614 | |
---|
615 | for p in pars: |
---|
616 | if p.type == 'volume': |
---|
617 | partype['pd-1d'].append(p.name) |
---|
618 | partype['pd-2d'].append(p.name) |
---|
619 | partype['pd-rel'].add(p.name) |
---|
620 | elif p.type == 'magnetic': |
---|
621 | partype['fixed-2d'].append(p.name) |
---|
622 | elif p.type == 'orientation': |
---|
623 | partype['pd-2d'].append(p.name) |
---|
624 | elif p.type in ('', 'sld'): |
---|
625 | partype['fixed-1d'].append(p.name) |
---|
626 | partype['fixed-2d'].append(p.name) |
---|
627 | else: |
---|
628 | raise ValueError("unknown parameter type %r" % p.type) |
---|
629 | partype[p.type].append(p.name) |
---|
630 | |
---|
631 | return partype |
---|
632 | |
---|
633 | def process_parameters(model_info): |
---|
634 | """ |
---|
635 | Process parameter block, precalculating parameter details. |
---|
636 | """ |
---|
637 | # convert parameters into named tuples |
---|
638 | for p in model_info['parameters']: |
---|
639 | if p[4] == '' and (p[0].startswith('sld') or p[0].endswith('sld')): |
---|
640 | p[4] = 'sld' |
---|
641 | # TODO: make sure all models explicitly label their sld parameters |
---|
642 | #raise ValueError("%s.%s needs to be explicitly set to type 'sld'" %(model_info['id'], p[0])) |
---|
643 | |
---|
644 | pars = [Parameter(*p) for p in model_info['parameters']] |
---|
645 | # Fill in the derived attributes |
---|
646 | model_info['parameters'] = pars |
---|
647 | partype = categorize_parameters(pars) |
---|
648 | model_info['limits'] = dict((p.name, p.limits) for p in pars) |
---|
649 | model_info['partype'] = partype |
---|
650 | model_info['defaults'] = dict((p.name, p.default) for p in pars) |
---|
651 | if model_info.get('demo', None) is None: |
---|
652 | model_info['demo'] = model_info['defaults'] |
---|
653 | model_info['has_2d'] = partype['orientation'] or partype['magnetic'] |
---|
654 | |
---|
655 | def make_model_info(kernel_module): |
---|
656 | """ |
---|
657 | Interpret the model definition file, categorizing the parameters. |
---|
658 | |
---|
659 | The module can be loaded with a normal python import statement if you |
---|
660 | know which module you need, or with __import__('sasmodels.model.'+name) |
---|
661 | if the name is in a string. |
---|
662 | |
---|
663 | The *model_info* structure contains the following fields: |
---|
664 | |
---|
665 | * *id* is the id of the kernel |
---|
666 | * *name* is the display name of the kernel |
---|
667 | * *filename* is the full path to the module defining the file (if any) |
---|
668 | * *title* is a short description of the kernel |
---|
669 | * *description* is a long description of the kernel (this doesn't seem |
---|
670 | very useful since the Help button on the model page brings you directly |
---|
671 | to the documentation page) |
---|
672 | * *docs* is the docstring from the module. Use :func:`make_doc` to |
---|
673 | * *category* specifies the model location in the docs |
---|
674 | * *parameters* is the model parameter table |
---|
675 | * *single* is True if the model allows single precision |
---|
676 | * *structure_factor* is True if the model is useable in a product |
---|
677 | * *variant_info* contains the information required to select between |
---|
678 | model variants (e.g., the list of cases) or is None if there are no |
---|
679 | model variants |
---|
680 | * *defaults* is the *{parameter: value}* table built from the parameter |
---|
681 | description table. |
---|
682 | * *limits* is the *{parameter: [min, max]}* table built from the |
---|
683 | parameter description table. |
---|
684 | * *partypes* categorizes the model parameters. See |
---|
685 | :func:`categorize_parameters` for details. |
---|
686 | * *demo* contains the *{parameter: value}* map used in compare (and maybe |
---|
687 | for the demo plot, if plots aren't set up to use the default values). |
---|
688 | If *demo* is not given in the file, then the default values will be used. |
---|
689 | * *tests* is a set of tests that must pass |
---|
690 | * *source* is the list of library files to include in the C model build |
---|
691 | * *Iq*, *Iqxy*, *form_volume*, *ER*, *VR* and *sesans* are python functions |
---|
692 | implementing the kernel for the module, or None if they are not |
---|
693 | defined in python |
---|
694 | * *oldname* is the model name in pre-4.0 Sasview |
---|
695 | * *oldpars* is the *{new: old}* parameter translation table |
---|
696 | from pre-4.0 Sasview |
---|
697 | * *composition* is None if the model is independent, otherwise it is a |
---|
698 | tuple with composition type ('product' or 'mixture') and a list of |
---|
699 | *model_info* blocks for the composition objects. This allows us to |
---|
700 | build complete product and mixture models from just the info. |
---|
701 | |
---|
702 | """ |
---|
703 | # TODO: maybe turn model_info into a class ModelDefinition |
---|
704 | parameters = COMMON_PARAMETERS + kernel_module.parameters |
---|
705 | filename = abspath(kernel_module.__file__) |
---|
706 | kernel_id = splitext(basename(filename))[0] |
---|
707 | name = getattr(kernel_module, 'name', None) |
---|
708 | if name is None: |
---|
709 | name = " ".join(w.capitalize() for w in kernel_id.split('_')) |
---|
710 | model_info = dict( |
---|
711 | id=kernel_id, # string used to load the kernel |
---|
712 | filename=abspath(kernel_module.__file__), |
---|
713 | name=name, |
---|
714 | title=kernel_module.title, |
---|
715 | description=kernel_module.description, |
---|
716 | parameters=parameters, |
---|
717 | composition=None, |
---|
718 | docs=kernel_module.__doc__, |
---|
719 | category=getattr(kernel_module, 'category', None), |
---|
720 | single=getattr(kernel_module, 'single', True), |
---|
721 | structure_factor=getattr(kernel_module, 'structure_factor', False), |
---|
722 | variant_info=getattr(kernel_module, 'invariant_info', None), |
---|
723 | demo=getattr(kernel_module, 'demo', None), |
---|
724 | source=getattr(kernel_module, 'source', []), |
---|
725 | oldname=getattr(kernel_module, 'oldname', None), |
---|
726 | oldpars=getattr(kernel_module, 'oldpars', {}), |
---|
727 | tests=getattr(kernel_module, 'tests', []), |
---|
728 | ) |
---|
729 | process_parameters(model_info) |
---|
730 | # Check for optional functions |
---|
731 | functions = "ER VR form_volume Iq Iqxy shape sesans".split() |
---|
732 | model_info.update((k, getattr(kernel_module, k, None)) for k in functions) |
---|
733 | return model_info |
---|
734 | |
---|
735 | section_marker = re.compile(r'\A(?P<first>[%s])(?P=first)*\Z' |
---|
736 | %re.escape(string.punctuation)) |
---|
737 | def _convert_section_titles_to_boldface(lines): |
---|
738 | """ |
---|
739 | Do the actual work of identifying and converting section headings. |
---|
740 | """ |
---|
741 | prior = None |
---|
742 | for line in lines: |
---|
743 | if prior is None: |
---|
744 | prior = line |
---|
745 | elif section_marker.match(line): |
---|
746 | if len(line) >= len(prior): |
---|
747 | yield "".join(("**", prior, "**")) |
---|
748 | prior = None |
---|
749 | else: |
---|
750 | yield prior |
---|
751 | prior = line |
---|
752 | else: |
---|
753 | yield prior |
---|
754 | prior = line |
---|
755 | if prior is not None: |
---|
756 | yield prior |
---|
757 | |
---|
758 | def convert_section_titles_to_boldface(s): |
---|
759 | """ |
---|
760 | Use explicit bold-face rather than section headings so that the table of |
---|
761 | contents is not polluted with section names from the model documentation. |
---|
762 | |
---|
763 | Sections are identified as the title line followed by a line of punctuation |
---|
764 | at least as long as the title line. |
---|
765 | """ |
---|
766 | return "\n".join(_convert_section_titles_to_boldface(s.split('\n'))) |
---|
767 | |
---|
768 | def make_doc(model_info): |
---|
769 | """ |
---|
770 | Return the documentation for the model. |
---|
771 | """ |
---|
772 | Iq_units = "The returned value is scaled to units of |cm^-1| |sr^-1|, absolute scale." |
---|
773 | Sq_units = "The returned value is a dimensionless structure factor, $S(q)$." |
---|
774 | docs = convert_section_titles_to_boldface(model_info['docs']) |
---|
775 | subst = dict(id=model_info['id'].replace('_', '-'), |
---|
776 | name=model_info['name'], |
---|
777 | title=model_info['title'], |
---|
778 | parameters=make_partable(model_info['parameters']), |
---|
779 | returns=Sq_units if model_info['structure_factor'] else Iq_units, |
---|
780 | docs=docs) |
---|
781 | return DOC_HEADER % subst |
---|
782 | |
---|
783 | |
---|
784 | |
---|
785 | def demo_time(): |
---|
786 | """ |
---|
787 | Show how long it takes to process a model. |
---|
788 | """ |
---|
789 | from .models import cylinder |
---|
790 | import datetime |
---|
791 | tic = datetime.datetime.now() |
---|
792 | make_source(make_model_info(cylinder)) |
---|
793 | toc = (datetime.datetime.now() - tic).total_seconds() |
---|
794 | print("time: %g"%toc) |
---|
795 | |
---|
796 | def main(): |
---|
797 | """ |
---|
798 | Program which prints the source produced by the model. |
---|
799 | """ |
---|
800 | if len(sys.argv) <= 1: |
---|
801 | print("usage: python -m sasmodels.generate modelname") |
---|
802 | else: |
---|
803 | name = sys.argv[1] |
---|
804 | import sasmodels.models |
---|
805 | __import__('sasmodels.models.' + name) |
---|
806 | model = getattr(sasmodels.models, name) |
---|
807 | model_info = make_model_info(model) |
---|
808 | source = make_source(model_info) |
---|
809 | print(source) |
---|
810 | |
---|
811 | if __name__ == "__main__": |
---|
812 | main() |
---|