[a7684e5] | 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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[5d4777d] | 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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[994d77f] | 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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[5d4777d] | 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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[994d77f] | 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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[5d4777d] | 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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[a7684e5] | 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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[ff7119b] | 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 | [*lb*, *ub*] are the hard limits on the parameter value, used to limit |
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| 83 | 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*. |
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| 94 | |
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| 95 | *description* is a short description of the parameter. This will |
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| 96 | be displayed in the parameter table and used as a tool tip for the |
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| 97 | parameter value in the user interface. |
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| 98 | |
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[a7684e5] | 99 | The kernel module must set variables defining the kernel meta data: |
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| 100 | |
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| 101 | *name* is the model name |
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| 102 | |
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| 103 | *title* is a short description of the model, suitable for a tool tip, |
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| 104 | or a one line model summary in a table of models. |
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| 105 | |
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| 106 | *description* is an extended description of the model to be displayed |
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| 107 | while the model parameters are being edited. |
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| 108 | |
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[ff7119b] | 109 | *parameters* is the list of parameters. Parameters in the kernel |
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| 110 | functions must appear in the same order as they appear in the |
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| 111 | parameters list. Two additional parameters, *scale* and *background* |
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| 112 | are added to the beginning of the parameter list. They will show up |
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| 113 | in the documentation as model parameters, but they are never sent to |
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| 114 | the kernel functions. |
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[a7684e5] | 115 | |
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| 116 | *source* is the list of C-99 source files that must be joined to |
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| 117 | create the OpenCL kernel functions. The files defining the functions |
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| 118 | need to be listed before the files which use the functions. |
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| 119 | |
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| 120 | *ER* is a python function defining the effective radius. If it is |
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| 121 | not present, the effective radius is 0. |
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| 122 | |
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| 123 | *VR* is a python function defining the volume ratio. If it is not |
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| 124 | present, the volume ratio is 1. |
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| 125 | |
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[5d4777d] | 126 | *form_volume*, *Iq*, *Iqxy*, *Imagnetic* are strings containing the |
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| 127 | C source code for the body of the volume, Iq, and Iqxy functions |
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| 128 | respectively. These can also be defined in the last source file. |
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| 129 | |
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[ff7119b] | 130 | An *info* dictionary is constructed from the kernel meta data and |
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| 131 | returned to the caller. It includes the additional fields |
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| 132 | |
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| 133 | |
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| 134 | The model evaluator, function call sequence consists of q inputs and the return vector, |
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| 135 | followed by the loop value/weight vector, followed by the values for |
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| 136 | the non-polydisperse parameters, followed by the lengths of the |
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| 137 | polydispersity loops. To construct the call for 1D models, the |
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| 138 | categories *fixed-1d* and *pd-1d* list the names of the parameters |
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| 139 | of the non-polydisperse and the polydisperse parameters respectively. |
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| 140 | Similarly, *fixed-2d* and *pd-2d* provide parameter names for 2D models. |
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| 141 | The *pd-rel* category is a set of those parameters which give |
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| 142 | polydispersitiy as a portion of the value (so a 10% length dispersity |
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| 143 | would use a polydispersity value of 0.1) rather than absolute |
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| 144 | dispersity such as an angle plus or minus 15 degrees. |
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| 145 | |
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| 146 | The *volume* category lists the volume parameters in order for calls |
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| 147 | to volume within the kernel (used for volume normalization) and for |
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| 148 | calls to ER and VR for effective radius and volume ratio respectively. |
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| 149 | |
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| 150 | The *orientation* and *magnetic* categories list the orientation and |
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| 151 | magnetic parameters. These are used by the sasview interface. The |
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| 152 | blank category is for parameters such as scale which don't have any |
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| 153 | other marking. |
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| 154 | |
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[a7684e5] | 155 | The doc string at the start of the kernel module will be used to |
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| 156 | construct the model documentation web pages. Embedded figures should |
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| 157 | appear in the subdirectory "img" beside the model definition, and tagged |
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| 158 | with the kernel module name to avoid collision with other models. Some |
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| 159 | file systems are case-sensitive, so only use lower case characters for |
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| 160 | file names and extensions. |
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| 161 | |
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| 162 | |
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| 163 | The function :func:`make` loads the metadata from the module and returns |
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[ff7119b] | 164 | the kernel source. The function :func:`doc` extracts the doc string |
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| 165 | and adds the parameter table to the top. The function :func:`sources` |
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| 166 | returns a list of files required by the model. |
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[a7684e5] | 167 | """ |
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| 168 | |
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| 169 | # TODO: identify model files which have changed since loading and reload them. |
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| 170 | |
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[994d77f] | 171 | __all__ = ["make, doc", "sources", "use_single"] |
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[14de349] | 172 | |
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[5d4777d] | 173 | import sys |
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| 174 | import os |
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[14de349] | 175 | import os.path |
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[994d77f] | 176 | import re |
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[14de349] | 177 | |
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| 178 | import numpy as np |
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| 179 | |
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| 180 | F64 = np.dtype('float64') |
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| 181 | F32 = np.dtype('float32') |
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| 182 | |
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[ce27e21] | 183 | # Scale and background, which are parameters common to every form factor |
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| 184 | COMMON_PARAMETERS = [ |
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| 185 | [ "scale", "", 1, [0, np.inf], "", "Source intensity" ], |
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| 186 | [ "background", "1/cm", 0, [0, np.inf], "", "Source background" ], |
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| 187 | ] |
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| 188 | |
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| 189 | |
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[14de349] | 190 | # Conversion from units defined in the parameter table for each model |
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| 191 | # to units displayed in the sphinx documentation. |
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| 192 | RST_UNITS = { |
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| 193 | "Ang": "|Ang|", |
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| 194 | "1/Ang^2": "|Ang^-2|", |
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| 195 | "1e-6/Ang^2": "|1e-6Ang^-2|", |
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| 196 | "degrees": "degree", |
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| 197 | "1/cm": "|cm^-1|", |
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| 198 | "": "None", |
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| 199 | } |
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| 200 | |
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| 201 | # Headers for the parameters tables in th sphinx documentation |
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| 202 | PARTABLE_HEADERS = [ |
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[19dcb933] | 203 | "Parameter", |
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| 204 | "Description", |
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[14de349] | 205 | "Units", |
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| 206 | "Default value", |
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| 207 | ] |
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| 208 | |
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[ff7119b] | 209 | # Minimum width for a default value (this is shorter than the column header |
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| 210 | # width, so will be ignored). |
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[14de349] | 211 | PARTABLE_VALUE_WIDTH = 10 |
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| 212 | |
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| 213 | # Header included before every kernel. |
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[ff7119b] | 214 | # This makes sure that the appropriate math constants are defined, and does |
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| 215 | # whatever is required to make the kernel compile as pure C rather than |
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| 216 | # as an OpenCL kernel. |
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[14de349] | 217 | KERNEL_HEADER = """\ |
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| 218 | // GENERATED CODE --- DO NOT EDIT --- |
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| 219 | // Code is produced by sasmodels.gen from sasmodels/models/MODEL.c |
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| 220 | |
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| 221 | #ifdef __OPENCL_VERSION__ |
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| 222 | # define USE_OPENCL |
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| 223 | #endif |
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| 224 | |
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| 225 | // If opencl is not available, then we are compiling a C function |
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| 226 | // Note: if using a C++ compiler, then define kernel as extern "C" |
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| 227 | #ifndef USE_OPENCL |
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[df4dc86] | 228 | # ifdef __cplusplus |
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| 229 | #include <cmath> |
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| 230 | #if defined(_MSC_VER) |
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| 231 | #define kernel extern "C" __declspec( dllexport ) |
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| 232 | #else |
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| 233 | #define kernel extern "C" |
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| 234 | #endif |
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| 235 | using namespace std; |
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| 236 | inline void SINCOS(double angle, double &svar, double &cvar) |
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| 237 | { svar=sin(angle); cvar=cos(angle); } |
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| 238 | # else |
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| 239 | #include <math.h> |
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| 240 | #if defined(_MSC_VER) |
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| 241 | #define kernel __declspec( dllexport ) |
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| 242 | #else |
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| 243 | #define kernel |
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| 244 | #endif |
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| 245 | #define SINCOS(angle,svar,cvar) do {svar=sin(angle);cvar=cos(angle);} while (0) |
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| 246 | # endif |
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[14de349] | 247 | # define global |
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| 248 | # define local |
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| 249 | # define constant const |
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[ce27e21] | 250 | # define powr(a,b) pow(a,b) |
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[14de349] | 251 | #else |
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| 252 | # ifdef USE_SINCOS |
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| 253 | # define SINCOS(angle,svar,cvar) svar=sincos(angle,&cvar) |
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| 254 | # else |
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| 255 | # define SINCOS(angle,svar,cvar) do {svar=sin(angle);cvar=cos(angle);} while (0) |
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| 256 | # endif |
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| 257 | #endif |
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| 258 | |
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[5d4777d] | 259 | // Standard mathematical constants: |
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| 260 | // M_E, M_LOG2E, M_LOG10E, M_LN2, M_LN10, M_PI, M_PI_2=pi/2, M_PI_4=pi/4, |
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| 261 | // M_1_PI=1/pi, M_2_PI=2/pi, M_2_SQRTPI=2/sqrt(pi), SQRT2, SQRT1_2=sqrt(1/2) |
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[14de349] | 262 | // OpenCL defines M_constant_F for float constants, and nothing if double |
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| 263 | // is not enabled on the card, which is why these constants may be missing |
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| 264 | #ifndef M_PI |
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[994d77f] | 265 | # define M_PI 3.141592653589793 |
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[14de349] | 266 | #endif |
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| 267 | #ifndef M_PI_2 |
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[994d77f] | 268 | # define M_PI_2 1.570796326794897 |
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[14de349] | 269 | #endif |
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| 270 | #ifndef M_PI_4 |
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[994d77f] | 271 | # define M_PI_4 0.7853981633974483 |
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[14de349] | 272 | #endif |
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| 273 | |
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| 274 | // Non-standard pi/180, used for converting between degrees and radians |
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| 275 | #ifndef M_PI_180 |
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[994d77f] | 276 | # define M_PI_180 0.017453292519943295 |
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[14de349] | 277 | #endif |
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| 278 | """ |
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| 279 | |
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| 280 | |
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| 281 | # The I(q) kernel and the I(qx, qy) kernel have one and two q parameters |
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| 282 | # respectively, so the template builder will need to do extra work to |
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| 283 | # declare, initialize and pass the q parameters. |
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[ce27e21] | 284 | KERNEL_1D = { |
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[14de349] | 285 | 'fn': "Iq", |
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[994d77f] | 286 | 'q_par_decl': "global const double *q,", |
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| 287 | 'qinit': "const double qi = q[i];", |
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[14de349] | 288 | 'qcall': "qi", |
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[5d4777d] | 289 | 'qwork': ["q"], |
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[14de349] | 290 | } |
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| 291 | |
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[ce27e21] | 292 | KERNEL_2D = { |
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[14de349] | 293 | 'fn': "Iqxy", |
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[994d77f] | 294 | 'q_par_decl': "global const double *qx,\n global const double *qy,", |
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| 295 | 'qinit': "const double qxi = qx[i];\n const double qyi = qy[i];", |
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[14de349] | 296 | 'qcall': "qxi, qyi", |
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[5d4777d] | 297 | 'qwork': ["qx", "qy"], |
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[14de349] | 298 | } |
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| 299 | |
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[ff7119b] | 300 | # Generic kernel template for the polydispersity loop. |
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[14de349] | 301 | # This defines the opencl kernel that is available to the host. The same |
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| 302 | # structure is used for Iq and Iqxy kernels, so extra flexibility is needed |
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| 303 | # for q parameters. The polydispersity loop is built elsewhere and |
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| 304 | # substituted into this template. |
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| 305 | KERNEL_TEMPLATE = """\ |
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| 306 | kernel void %(name)s( |
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| 307 | %(q_par_decl)s |
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[994d77f] | 308 | global double *result, |
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[14de349] | 309 | #ifdef USE_OPENCL |
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[994d77f] | 310 | global double *loops_g, |
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[14de349] | 311 | #else |
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| 312 | const int Nq, |
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| 313 | #endif |
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[994d77f] | 314 | local double *loops, |
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| 315 | const double cutoff, |
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[14de349] | 316 | %(par_decl)s |
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| 317 | ) |
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| 318 | { |
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| 319 | #ifdef USE_OPENCL |
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| 320 | // copy loops info to local memory |
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| 321 | event_t e = async_work_group_copy(loops, loops_g, (%(pd_length)s)*2, 0); |
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| 322 | wait_group_events(1, &e); |
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| 323 | |
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| 324 | int i = get_global_id(0); |
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| 325 | int Nq = get_global_size(0); |
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| 326 | #endif |
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| 327 | |
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| 328 | #ifdef USE_OPENCL |
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| 329 | if (i < Nq) |
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| 330 | #else |
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| 331 | #pragma omp parallel for |
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| 332 | for (int i=0; i < Nq; i++) |
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| 333 | #endif |
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| 334 | { |
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| 335 | %(qinit)s |
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[994d77f] | 336 | double ret=0.0, norm=0.0; |
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| 337 | double vol=0.0, norm_vol=0.0; |
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[14de349] | 338 | %(loops)s |
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[994d77f] | 339 | if (vol*norm_vol != 0.0) { |
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[14de349] | 340 | ret *= norm_vol/vol; |
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| 341 | } |
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| 342 | result[i] = scale*ret/norm+background; |
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| 343 | } |
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| 344 | } |
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| 345 | """ |
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| 346 | |
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| 347 | # Polydispersity loop level. |
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| 348 | # This pulls the parameter value and weight from the looping vector in order |
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| 349 | # in preperation for a nested loop. |
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| 350 | LOOP_OPEN="""\ |
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| 351 | for (int %(name)s_i=0; %(name)s_i < N%(name)s; %(name)s_i++) { |
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[994d77f] | 352 | const double %(name)s = loops[2*(%(name)s_i%(offset)s)]; |
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| 353 | const double %(name)s_w = loops[2*(%(name)s_i%(offset)s)+1];\ |
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[5d4777d] | 354 | """ |
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[14de349] | 355 | |
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| 356 | # Polydispersity loop body. |
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| 357 | # This computes the weight, and if it is sufficient, calls the scattering |
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| 358 | # function and adds it to the total. If there is a volume normalization, |
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| 359 | # it will also be added here. |
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| 360 | LOOP_BODY="""\ |
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[994d77f] | 361 | const double weight = %(weight_product)s; |
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[14de349] | 362 | if (weight > cutoff) { |
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[994d77f] | 363 | const double I = %(fn)s(%(qcall)s, %(pcall)s); |
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| 364 | if (I>=0.0) { // scattering cannot be negative |
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[f4cf580] | 365 | ret += weight*I%(sasview_spherical)s; |
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[5d4777d] | 366 | norm += weight; |
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| 367 | %(volume_norm)s |
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| 368 | } |
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| 369 | //else { printf("exclude qx,qy,I:%%g,%%g,%%g\\n",%(qcall)s,I); } |
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| 370 | } |
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| 371 | //else { printf("exclude weight:%%g\\n",weight); }\ |
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| 372 | """ |
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| 373 | |
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| 374 | # Use this when integrating over orientation |
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| 375 | SPHERICAL_CORRECTION="""\ |
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| 376 | // Correction factor for spherical integration p(theta) I(q) sin(theta) dtheta |
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[994d77f] | 377 | double spherical_correction = (Ntheta>1 ? fabs(sin(M_PI_180*theta)) : 1.0);\ |
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[f4cf580] | 378 | """ |
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| 379 | # Use this to reproduce sasview behaviour |
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| 380 | SASVIEW_SPHERICAL_CORRECTION="""\ |
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| 381 | // Correction factor for spherical integration p(theta) I(q) sin(theta) dtheta |
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[994d77f] | 382 | double spherical_correction = (Ntheta>1 ? fabs(cos(M_PI_180*theta))*M_PI_2 : 1.0);\ |
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[5d4777d] | 383 | """ |
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[14de349] | 384 | |
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| 385 | # Volume normalization. |
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| 386 | # If there are "volume" polydispersity parameters, then these will be used |
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[ce27e21] | 387 | # to call the form_volume function from the user supplied kernel, and accumulate |
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[14de349] | 388 | # a normalized weight. |
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[994d77f] | 389 | VOLUME_NORM="""const double vol_weight = %(weight)s; |
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[5d4777d] | 390 | vol += vol_weight*form_volume(%(pars)s); |
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| 391 | norm_vol += vol_weight;\ |
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| 392 | """ |
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| 393 | |
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| 394 | # functions defined as strings in the .py module |
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| 395 | WORK_FUNCTION="""\ |
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[994d77f] | 396 | double %(name)s(%(pars)s); |
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| 397 | double %(name)s(%(pars)s) |
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[5d4777d] | 398 | { |
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| 399 | %(body)s |
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| 400 | }\ |
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| 401 | """ |
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[14de349] | 402 | |
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[a7684e5] | 403 | # Documentation header for the module, giving the model name, its short |
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| 404 | # description and its parameter table. The remainder of the doc comes |
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| 405 | # from the module docstring. |
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| 406 | DOC_HEADER=""".. _%(name)s: |
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| 407 | |
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[19dcb933] | 408 | %(label)s |
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[a7684e5] | 409 | ======================================================= |
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| 410 | |
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| 411 | %(title)s |
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| 412 | |
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| 413 | %(parameters)s |
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| 414 | |
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| 415 | The returned value is scaled to units of |cm^-1|. |
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| 416 | |
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| 417 | %(docs)s |
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| 418 | """ |
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[ce27e21] | 419 | |
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[14de349] | 420 | def indent(s, depth): |
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| 421 | """ |
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| 422 | Indent a string of text with *depth* additional spaces on each line. |
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| 423 | """ |
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| 424 | spaces = " "*depth |
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| 425 | sep = "\n"+spaces |
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| 426 | return spaces + sep.join(s.split("\n")) |
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| 427 | |
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| 428 | |
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[ce27e21] | 429 | def kernel_name(info, is_2D): |
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[ff7119b] | 430 | """ |
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| 431 | Name of the exported kernel symbol. |
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| 432 | """ |
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[ce27e21] | 433 | return info['name'] + "_" + ("Iqxy" if is_2D else "Iq") |
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| 434 | |
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| 435 | |
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[994d77f] | 436 | def use_single(source): |
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| 437 | """ |
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| 438 | Convert code from double precision to single precision. |
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| 439 | """ |
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| 440 | source = re.sub(r'(^|[^a-zA-Z0-9_])double($|[^a-zA-Z0-9_])', |
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| 441 | r'\1float\2', source) |
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| 442 | source = re.sub(r'[^a-zA-Z_](\d*[.]\d+|\d+[.]\d*)([eE][+-]?\d+)?', |
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| 443 | r'\g<0>f', source) |
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| 444 | return source |
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| 445 | |
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| 446 | |
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[ce27e21] | 447 | def make_kernel(info, is_2D): |
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[14de349] | 448 | """ |
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| 449 | Build a kernel call from metadata supplied by the user. |
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| 450 | |
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[ce27e21] | 451 | *info* is the json object defined in the kernel file. |
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[14de349] | 452 | |
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| 453 | *form* is either "Iq" or "Iqxy". |
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| 454 | |
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| 455 | This does not create a complete OpenCL kernel source, only the top |
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| 456 | level kernel call with polydispersity and a call to the appropriate |
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| 457 | Iq or Iqxy function. |
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| 458 | """ |
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| 459 | |
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| 460 | # If we are building the Iqxy kernel, we need to propagate qx,qy |
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| 461 | # parameters, otherwise we can |
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[ce27e21] | 462 | dim = "2d" if is_2D else "1d" |
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| 463 | fixed_pars = info['partype']['fixed-'+dim] |
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| 464 | pd_pars = info['partype']['pd-'+dim] |
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| 465 | vol_pars = info['partype']['volume'] |
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| 466 | q_pars = KERNEL_2D if is_2D else KERNEL_1D |
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[5d4777d] | 467 | fn = q_pars['fn'] |
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[14de349] | 468 | |
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[ce27e21] | 469 | # Build polydispersity loops |
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[14de349] | 470 | depth = 4 |
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| 471 | offset = "" |
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| 472 | loop_head = [] |
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| 473 | loop_end = [] |
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[ce27e21] | 474 | for name in pd_pars: |
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[14de349] | 475 | subst = { 'name': name, 'offset': offset } |
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| 476 | loop_head.append(indent(LOOP_OPEN%subst, depth)) |
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| 477 | loop_end.insert(0, (" "*depth) + "}") |
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| 478 | offset += '+N'+name |
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| 479 | depth += 2 |
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| 480 | |
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| 481 | # The volume parameters in the inner loop are used to call the volume() |
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| 482 | # function in the kernel, with the parameters defined in vol_pars and the |
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| 483 | # weight product defined in weight. If there are no volume parameters, |
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| 484 | # then there will be no volume normalization. |
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| 485 | if vol_pars: |
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| 486 | subst = { |
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| 487 | 'weight': "*".join(p+"_w" for p in vol_pars), |
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| 488 | 'pars': ", ".join(vol_pars), |
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| 489 | } |
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| 490 | volume_norm = VOLUME_NORM%subst |
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| 491 | else: |
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| 492 | volume_norm = "" |
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| 493 | |
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| 494 | # Define the inner loop function call |
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[ce27e21] | 495 | # The parameters to the f(q,p1,p2...) call should occur in the same |
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| 496 | # order as given in the parameter info structure. This may be different |
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| 497 | # from the parameter order in the call to the kernel since the kernel |
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| 498 | # call places all fixed parameters before all polydisperse parameters. |
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| 499 | fq_pars = [p[0] for p in info['parameters'][len(COMMON_PARAMETERS):] |
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| 500 | if p[0] in set(fixed_pars+pd_pars)] |
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[f4cf580] | 501 | if False and "theta" in pd_pars: |
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[5d4777d] | 502 | spherical_correction = [indent(SPHERICAL_CORRECTION, depth)] |
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| 503 | weights = [p+"_w" for p in pd_pars]+['spherical_correction'] |
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[f4cf580] | 504 | sasview_spherical = "" |
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[78356b31] | 505 | elif True and "theta" in pd_pars: |
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[f4cf580] | 506 | spherical_correction = [indent(SASVIEW_SPHERICAL_CORRECTION,depth)] |
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| 507 | weights = [p+"_w" for p in pd_pars] |
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| 508 | sasview_spherical = "*spherical_correction" |
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[5d4777d] | 509 | else: |
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| 510 | spherical_correction = [] |
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| 511 | weights = [p+"_w" for p in pd_pars] |
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[f4cf580] | 512 | sasview_spherical = "" |
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[14de349] | 513 | subst = { |
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[5d4777d] | 514 | 'weight_product': "*".join(weights), |
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[14de349] | 515 | 'volume_norm': volume_norm, |
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[5d4777d] | 516 | 'fn': fn, |
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[ce27e21] | 517 | 'qcall': q_pars['qcall'], |
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| 518 | 'pcall': ", ".join(fq_pars), # skip scale and background |
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[f4cf580] | 519 | 'sasview_spherical': sasview_spherical, |
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[14de349] | 520 | } |
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| 521 | loop_body = [indent(LOOP_BODY%subst, depth)] |
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[5d4777d] | 522 | loops = "\n".join(loop_head+spherical_correction+loop_body+loop_end) |
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[14de349] | 523 | |
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| 524 | # declarations for non-pd followed by pd pars |
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| 525 | # e.g., |
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[994d77f] | 526 | # const double sld, |
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[14de349] | 527 | # const int Nradius |
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[994d77f] | 528 | fixed_par_decl = ",\n ".join("const double %s"%p for p in fixed_pars) |
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[14de349] | 529 | pd_par_decl = ",\n ".join("const int N%s"%p for p in pd_pars) |
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| 530 | if fixed_par_decl and pd_par_decl: |
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| 531 | par_decl = ",\n ".join((fixed_par_decl, pd_par_decl)) |
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| 532 | elif fixed_par_decl: |
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| 533 | par_decl = fixed_par_decl |
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| 534 | else: |
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| 535 | par_decl = pd_par_decl |
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| 536 | |
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| 537 | # Finally, put the pieces together in the kernel. |
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| 538 | subst = { |
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| 539 | # kernel name is, e.g., cylinder_Iq |
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[ce27e21] | 540 | 'name': kernel_name(info, is_2D), |
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[994d77f] | 541 | # to declare, e.g., global double q[], |
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[ce27e21] | 542 | 'q_par_decl': q_pars['q_par_decl'], |
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[994d77f] | 543 | # to declare, e.g., double sld, int Nradius, int Nlength |
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[14de349] | 544 | 'par_decl': par_decl, |
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| 545 | # to copy global to local pd pars we need, e.g., Nradius+Nlength |
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| 546 | 'pd_length': "+".join('N'+p for p in pd_pars), |
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[994d77f] | 547 | # the q initializers, e.g., double qi = q[i]; |
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[ce27e21] | 548 | 'qinit': q_pars['qinit'], |
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[14de349] | 549 | # the actual polydispersity loop |
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| 550 | 'loops': loops, |
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| 551 | } |
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| 552 | kernel = KERNEL_TEMPLATE%subst |
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[5d4777d] | 553 | |
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| 554 | # If the working function is defined in the kernel metadata as a |
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| 555 | # string, translate the string to an actual function definition |
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| 556 | # and put it before the kernel. |
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| 557 | if info[fn]: |
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| 558 | subst = { |
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| 559 | 'name': fn, |
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[994d77f] | 560 | 'pars': ", ".join("double "+p for p in q_pars['qwork']+fq_pars), |
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[5d4777d] | 561 | 'body': info[fn], |
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| 562 | } |
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| 563 | kernel = "\n".join((WORK_FUNCTION%subst, kernel)) |
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[14de349] | 564 | return kernel |
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| 565 | |
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[19dcb933] | 566 | def make_partable(pars): |
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[ff7119b] | 567 | """ |
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| 568 | Generate the parameter table to include in the sphinx documentation. |
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| 569 | """ |
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[19dcb933] | 570 | pars = COMMON_PARAMETERS + pars |
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[14de349] | 571 | column_widths = [ |
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| 572 | max(len(p[0]) for p in pars), |
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[19dcb933] | 573 | max(len(p[-1]) for p in pars), |
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[14de349] | 574 | max(len(RST_UNITS[p[1]]) for p in pars), |
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| 575 | PARTABLE_VALUE_WIDTH, |
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| 576 | ] |
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| 577 | column_widths = [max(w, len(h)) |
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| 578 | for w,h in zip(column_widths, PARTABLE_HEADERS)] |
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| 579 | |
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| 580 | sep = " ".join("="*w for w in column_widths) |
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| 581 | lines = [ |
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| 582 | sep, |
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| 583 | " ".join("%-*s"%(w,h) for w,h in zip(column_widths, PARTABLE_HEADERS)), |
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| 584 | sep, |
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| 585 | ] |
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| 586 | for p in pars: |
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| 587 | lines.append(" ".join([ |
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| 588 | "%-*s"%(column_widths[0],p[0]), |
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[19dcb933] | 589 | "%-*s"%(column_widths[1],p[-1]), |
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| 590 | "%-*s"%(column_widths[2],RST_UNITS[p[1]]), |
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| 591 | "%*g"%(column_widths[3],p[2]), |
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[14de349] | 592 | ])) |
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| 593 | lines.append(sep) |
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| 594 | return "\n".join(lines) |
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| 595 | |
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[32c160a] | 596 | def _search(search_path, filename): |
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| 597 | """ |
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| 598 | Find *filename* in *search_path*. |
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| 599 | |
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| 600 | Raises ValueError if file does not exist. |
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| 601 | """ |
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| 602 | for path in search_path: |
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| 603 | target = os.path.join(path, filename) |
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| 604 | if os.path.exists(target): |
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| 605 | return target |
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| 606 | raise ValueError("%r not found in %s"%(filename, search_path)) |
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[14de349] | 607 | |
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[ff7119b] | 608 | def sources(info): |
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| 609 | """ |
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| 610 | Return a list of the sources file paths for the module. |
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| 611 | """ |
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| 612 | from os.path import abspath, dirname, join as joinpath |
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| 613 | search_path = [ dirname(info['filename']), |
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| 614 | abspath(joinpath(dirname(__file__),'models')) ] |
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[5d4777d] | 615 | return [_search(search_path, f) for f in info['source']] |
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[ff7119b] | 616 | |
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| 617 | def make_model(info): |
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| 618 | """ |
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| 619 | Generate the code for the kernel defined by info, using source files |
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| 620 | found in the given search path. |
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| 621 | """ |
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[5d4777d] | 622 | source = [open(f).read() for f in sources(info)] |
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| 623 | # If the form volume is defined as a string, then wrap it in a |
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| 624 | # function definition and place it after the external sources but |
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| 625 | # before the kernel functions. If the kernel functions are strings, |
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| 626 | # they will be translated in the make_kernel call. |
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| 627 | if info['form_volume']: |
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| 628 | subst = { |
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| 629 | 'name': "form_volume", |
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[994d77f] | 630 | 'pars': ", ".join("double "+p for p in info['partype']['volume']), |
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[5d4777d] | 631 | 'body': info['form_volume'], |
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| 632 | } |
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| 633 | source.append(WORK_FUNCTION%subst) |
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[ce27e21] | 634 | kernel_Iq = make_kernel(info, is_2D=False) |
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| 635 | kernel_Iqxy = make_kernel(info, is_2D=True) |
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[32c160a] | 636 | kernel = "\n\n".join([KERNEL_HEADER]+source+[kernel_Iq, kernel_Iqxy]) |
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[14de349] | 637 | return kernel |
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| 638 | |
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[ce27e21] | 639 | def categorize_parameters(pars): |
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[14de349] | 640 | """ |
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[ce27e21] | 641 | Build parameter categories out of the the parameter definitions. |
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| 642 | |
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| 643 | Returns a dictionary of categories. |
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[14de349] | 644 | """ |
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[ce27e21] | 645 | partype = { |
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| 646 | 'volume': [], 'orientation': [], 'magnetic': [], '': [], |
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| 647 | 'fixed-1d': [], 'fixed-2d': [], 'pd-1d': [], 'pd-2d': [], |
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| 648 | 'pd-rel': set(), |
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[14de349] | 649 | } |
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| 650 | |
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[ce27e21] | 651 | for p in pars: |
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| 652 | name,ptype = p[0],p[4] |
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| 653 | if ptype == 'volume': |
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| 654 | partype['pd-1d'].append(name) |
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| 655 | partype['pd-2d'].append(name) |
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| 656 | partype['pd-rel'].add(name) |
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| 657 | elif ptype == 'magnetic': |
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| 658 | partype['fixed-2d'].append(name) |
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| 659 | elif ptype == 'orientation': |
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| 660 | partype['pd-2d'].append(name) |
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| 661 | elif ptype == '': |
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| 662 | partype['fixed-1d'].append(name) |
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| 663 | partype['fixed-2d'].append(name) |
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| 664 | else: |
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| 665 | raise ValueError("unknown parameter type %r"%ptype) |
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| 666 | partype[ptype].append(name) |
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[14de349] | 667 | |
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[ce27e21] | 668 | return partype |
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[14de349] | 669 | |
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[32c160a] | 670 | def make(kernel_module): |
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[14de349] | 671 | """ |
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[a7684e5] | 672 | Build an OpenCL/ctypes function from the definition in *kernel_module*. |
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[14de349] | 673 | |
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[a7684e5] | 674 | The module can be loaded with a normal python import statement if you |
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| 675 | know which module you need, or with __import__('sasmodels.model.'+name) |
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| 676 | if the name is in a string. |
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[14de349] | 677 | """ |
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[32c160a] | 678 | # TODO: allow Iq and Iqxy to be defined in python |
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[ff7119b] | 679 | from os.path import abspath |
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[ce27e21] | 680 | #print kernelfile |
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[32c160a] | 681 | info = dict( |
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| 682 | filename = abspath(kernel_module.__file__), |
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| 683 | name = kernel_module.name, |
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| 684 | title = kernel_module.title, |
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| 685 | description = kernel_module.description, |
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| 686 | parameters = COMMON_PARAMETERS + kernel_module.parameters, |
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[5d4777d] | 687 | source = getattr(kernel_module, 'source', []), |
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[32c160a] | 688 | ) |
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[5d4777d] | 689 | # Fill in attributes which default to None |
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| 690 | info.update((k,getattr(kernel_module, k, None)) |
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| 691 | for k in ('ER', 'VR', 'form_volume', 'Iq', 'Iqxy')) |
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| 692 | # Fill in the derived attributes |
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[ce27e21] | 693 | info['limits'] = dict((p[0],p[3]) for p in info['parameters']) |
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[32c160a] | 694 | info['partype'] = categorize_parameters(info['parameters']) |
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| 695 | |
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[ff7119b] | 696 | source = make_model(info) |
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[32c160a] | 697 | |
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| 698 | return source, info |
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[14de349] | 699 | |
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[a7684e5] | 700 | def doc(kernel_module): |
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| 701 | """ |
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| 702 | Return the documentation for the model. |
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| 703 | """ |
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[19dcb933] | 704 | subst = dict(name=kernel_module.name.replace('_','-'), |
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| 705 | label=" ".join(kernel_module.name.split('_')).capitalize(), |
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[a7684e5] | 706 | title=kernel_module.title, |
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| 707 | parameters=make_partable(kernel_module.parameters), |
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[19dcb933] | 708 | docs=kernel_module.__doc__) |
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[a7684e5] | 709 | return DOC_HEADER%subst |
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| 710 | |
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[ff7119b] | 711 | |
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[14de349] | 712 | |
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| 713 | def demo_time(): |
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| 714 | import datetime |
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| 715 | tic = datetime.datetime.now() |
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| 716 | toc = lambda: (datetime.datetime.now()-tic).total_seconds() |
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| 717 | path = os.path.dirname("__file__") |
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| 718 | doc, c = make_model(os.path.join(path, "models", "cylinder.c")) |
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| 719 | print "time:",toc() |
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| 720 | |
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| 721 | def demo(): |
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| 722 | from os.path import join as joinpath, dirname |
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[ce27e21] | 723 | c, info, doc = make_model(joinpath(dirname(__file__), "models", "cylinder.c")) |
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[14de349] | 724 | #print doc |
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| 725 | #print c |
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| 726 | |
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| 727 | if __name__ == "__main__": |
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| 728 | demo() |
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