Changeset c637521 in sasview
- Timestamp:
- Jan 5, 2012 8:10:53 AM (12 years ago)
- Branches:
- master, ESS_GUI, ESS_GUI_Docs, ESS_GUI_batch_fitting, ESS_GUI_bumps_abstraction, ESS_GUI_iss1116, ESS_GUI_iss879, ESS_GUI_iss959, ESS_GUI_opencl, ESS_GUI_ordering, ESS_GUI_sync_sascalc, costrafo411, magnetic_scatt, release-4.1.1, release-4.1.2, release-4.2.2, release_4.0.1, ticket-1009, ticket-1094-headless, ticket-1242-2d-resolution, ticket-1243, ticket-1249, ticket885, unittest-saveload
- Children:
- 7ffa8196
- Parents:
- df88829
- Location:
- sansmodels/src
- Files:
-
- 1 deleted
- 5 edited
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c_extensions/onion.c (deleted)
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c_extensions/onion.h (modified) (2 diffs)
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c_models/csparallelepiped.cpp (modified) (10 diffs)
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c_models/models.hh (modified) (1 diff)
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c_models/onion.cpp (modified) (5 diffs)
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python_wrapper/COnionModel.cpp (modified) (2 diffs)
Legend:
- Unmodified
- Added
- Removed
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sansmodels/src/c_extensions/onion.h
r67424cd rc637521 1 1 #if !defined(o_h) 2 2 #define onion_h 3 #include "parameters.hh" 3 4 4 5 /** … … 34 35 //[ORIENTATION_PARAMS]= <text> </text> 35 36 36 typedef struct { 37 /// number of shells 38 // [DEFAULT]=n_shells=1 39 int n_shells; 40 /// Scale factor 41 // [DEFAULT]=scale= 1.0 42 double scale; 43 /// Radius of sphere [A] 44 // [DEFAULT]=rad_core0=200.0 [A] 45 double rad_core0; 46 /// sld_core [1/A^(2)] 47 // [DEFAULT]=sld_core0= 1.0e-6 [1/A^(2)] 48 double sld_core0; 49 /// sld_solv [1/A^(2)] 50 // [DEFAULT]=sld_solv= 6.4e-6 [1/A^(2)] 51 double sld_solv; 52 /// Incoherent Background [1/cm] 53 // [DEFAULT]=background=0 [1/cm] 54 double background; 37 class OnionModel{ 38 public: 39 // Model parameters 40 /// number of shells 41 // [DEFAULT]=n_shells=1 42 Parameter n_shells; 43 /// Scale factor 44 // [DEFAULT]=scale= 1.0 45 Parameter scale; 46 /// Radius of sphere [A] 47 // [DEFAULT]=rad_core0=200.0 [A] 48 Parameter rad_core0; 49 /// sld_core [1/A^(2)] 50 // [DEFAULT]=sld_core0= 1.0e-6 [1/A^(2)] 51 Parameter sld_core0; 52 /// sld_solv [1/A^(2)] 53 // [DEFAULT]=sld_solv= 6.4e-6 [1/A^(2)] 54 Parameter sld_solv; 55 /// Incoherent Background [1/cm] 56 // [DEFAULT]=background=0 [1/cm] 57 Parameter background; 55 58 56 59 // [DEFAULT]=sld_out_shell1=2.0e-06 [1/A^(2)] 57 doublesld_out_shell1;60 Parameter sld_out_shell1; 58 61 // [DEFAULT]=sld_out_shell2=2.5e-06 [1/A^(2)] 59 doublesld_out_shell2;62 Parameter sld_out_shell2; 60 63 // [DEFAULT]=sld_out_shell3=3.0e-06 [1/A^(2)] 61 doublesld_out_shell3;64 Parameter sld_out_shell3; 62 65 // [DEFAULT]=sld_out_shell4=3.5e-06 [1/A^(2)] 63 doublesld_out_shell4;66 Parameter sld_out_shell4; 64 67 // [DEFAULT]=sld_out_shell5=4.0e-06 [1/A^(2)] 65 doublesld_out_shell5;68 Parameter sld_out_shell5; 66 69 // [DEFAULT]=sld_out_shell6=4.5e-06 [1/A^(2)] 67 doublesld_out_shell6;70 Parameter sld_out_shell6; 68 71 // [DEFAULT]=sld_out_shell7=5.0e-06 [1/A^(2)] 69 doublesld_out_shell7;72 Parameter sld_out_shell7; 70 73 // [DEFAULT]=sld_out_shell8=5.5e-06 [1/A^(2)] 71 doublesld_out_shell8;74 Parameter sld_out_shell8; 72 75 // [DEFAULT]=sld_out_shell9=6.0e-06 [1/A^(2)] 73 doublesld_out_shell9;76 Parameter sld_out_shell9; 74 77 // [DEFAULT]=sld_out_shell10=6.2e-06 [1/A^(2)] 75 doublesld_out_shell10;78 Parameter sld_out_shell10; 76 79 77 80 // [DEFAULT]=sld_in_shell1=1.7e-06 [1/A^(2)] 78 doublesld_in_shell1;81 Parameter sld_in_shell1; 79 82 // [DEFAULT]=sld_in_shell2=2.2e-06 [1/A^(2)] 80 doublesld_in_shell2;83 Parameter sld_in_shell2; 81 84 // [DEFAULT]=sld_in_shell3=2.7e-06 [1/A^(2)] 82 doublesld_in_shell3;85 Parameter sld_in_shell3; 83 86 // [DEFAULT]=sld_in_shell4=3.2e-06 [1/A^(2)] 84 doublesld_in_shell4;87 Parameter sld_in_shell4; 85 88 // [DEFAULT]=sld_in_shell5=3.7e-06 [1/A^(2)] 86 doublesld_in_shell5;89 Parameter sld_in_shell5; 87 90 // [DEFAULT]=sld_in_shell6=4.2e-06 [1/A^(2)] 88 doublesld_in_shell6;91 Parameter sld_in_shell6; 89 92 // [DEFAULT]=sld_in_shell7=4.7e-06 [1/A^(2)] 90 doublesld_in_shell7;93 Parameter sld_in_shell7; 91 94 // [DEFAULT]=sld_in_shell8=5.2e-06 [1/A^(2)] 92 doublesld_in_shell8;95 Parameter sld_in_shell8; 93 96 // [DEFAULT]=sld_in_shell9=5.7e-06 [1/A^(2)] 94 doublesld_in_shell9;97 Parameter sld_in_shell9; 95 98 // [DEFAULT]=sld_in_shell10=6.0e-06 [1/A^(2)] 96 doublesld_in_shell10;99 Parameter sld_in_shell10; 97 100 98 101 // [DEFAULT]=A_shell1=1.0 99 doubleA_shell1;102 Parameter A_shell1; 100 103 // [DEFAULT]=A_shell2=1.0 101 doubleA_shell2;104 Parameter A_shell2; 102 105 // [DEFAULT]=A_shell3=1.0 103 doubleA_shell3;106 Parameter A_shell3; 104 107 // [DEFAULT]=A_shell4=1.0 105 doubleA_shell4;108 Parameter A_shell4; 106 109 // [DEFAULT]=A_shell5=1.0 107 doubleA_shell5;110 Parameter A_shell5; 108 111 // [DEFAULT]=A_shell6=1.0 109 doubleA_shell6;112 Parameter A_shell6; 110 113 // [DEFAULT]=A_shell7=1.0 111 doubleA_shell7;114 Parameter A_shell7; 112 115 // [DEFAULT]=A_shell8=1.0 113 doubleA_shell8;116 Parameter A_shell8; 114 117 // [DEFAULT]=A_shell9=1.0 115 doubleA_shell9;118 Parameter A_shell9; 116 119 // [DEFAULT]=A_shell10=1.0 117 doubleA_shell10;120 Parameter A_shell10; 118 121 119 122 // [DEFAULT]=thick_shell1=50.0 [A] 120 doublethick_shell1;123 Parameter thick_shell1; 121 124 // [DEFAULT]=thick_shell2=50.0 [A] 122 doublethick_shell2;125 Parameter thick_shell2; 123 126 // [DEFAULT]=thick_shell3=50.0 [A] 124 doublethick_shell3;127 Parameter thick_shell3; 125 128 // [DEFAULT]=thick_shell4=50.0 [A] 126 doublethick_shell4;129 Parameter thick_shell4; 127 130 // [DEFAULT]=thick_shell5=50.0 [A] 128 doublethick_shell5;131 Parameter thick_shell5; 129 132 // [DEFAULT]=thick_shell6=50.0 [A] 130 doublethick_shell6;133 Parameter thick_shell6; 131 134 // [DEFAULT]=thick_shell7=50.0 [A] 132 doublethick_shell7;135 Parameter thick_shell7; 133 136 // [DEFAULT]=thick_shell8=50.0 [A] 134 doublethick_shell8;137 Parameter thick_shell8; 135 138 // [DEFAULT]=thick_shell9=50.0 [A] 136 doublethick_shell9;139 Parameter thick_shell9; 137 140 // [DEFAULT]=thick_shell10=50.0 [A] 138 doublethick_shell10;141 Parameter thick_shell10; 139 142 140 143 // [DEFAULT]=func_shell1=2 141 intfunc_shell1;144 Parameter func_shell1; 142 145 // [DEFAULT]=func_shell2=2 143 intfunc_shell2;146 Parameter func_shell2; 144 147 // [DEFAULT]=func_shell3=2 145 intfunc_shell3;148 Parameter func_shell3; 146 149 // [DEFAULT]=func_shell4=2 147 intfunc_shell4;150 Parameter func_shell4; 148 151 // [DEFAULT]=func_shell5=2 149 intfunc_shell5;152 Parameter func_shell5; 150 153 // [DEFAULT]=func_shell6=2 151 intfunc_shell6;154 Parameter func_shell6; 152 155 // [DEFAULT]=func_shell7=2 153 intfunc_shell7;156 Parameter func_shell7; 154 157 // [DEFAULT]=func_shell8=2 155 intfunc_shell8;158 Parameter func_shell8; 156 159 // [DEFAULT]=func_shell9=2 157 intfunc_shell9;160 Parameter func_shell9; 158 161 // [DEFAULT]=func_shell10=2 159 int func_shell10; 160 } OnionParameters; 162 Parameter func_shell10; 161 163 162 double so_kernel(double dq[], double q); 164 // Constructor 165 OnionModel(); 163 166 164 /// 1D scattering function 165 double onion_analytical_1D(OnionParameters *pars,double q);166 167 /// 2D scattering function 168 double onion_analytical_2D(OnionParameters *pars,double q, double phi);169 double onion_analytical_2DXY(OnionParameters *pars, double qx, double qy);167 // Operators to get I(Q) 168 double operator()(double q); 169 double operator()(double qx, double qy); 170 double calculate_ER(); 171 double evaluate_rphi(double q, double phi); 172 }; 170 173 171 174 #endif -
sansmodels/src/c_models/csparallelepiped.cpp
rdf88829 rc637521 20 20 21 21 #include <math.h> 22 #include "models.hh"23 22 #include "parameters.hh" 24 23 #include <stdio.h> … … 26 25 27 26 extern "C" { 28 29 30 #include "csparallelepiped.h" 31 } 27 #include "libCylinder.h" 28 #include "libStructureFactor.h" 29 } 30 #include "csparallelepiped.h" 32 31 33 32 // Convenience parameter structure 34 33 typedef struct { 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 34 double scale; 35 double shortA; 36 double midB; 37 double longC; 38 double rimA; 39 double rimB; 40 double rimC; 41 double sld_rimA; 42 double sld_rimB; 43 double sld_rimC; 44 double sld_pcore; 45 double sld_solv; 46 double background; 47 double parallel_theta; 48 double parallel_phi; 49 double parallel_psi; 51 50 } CSParallelepipedParameters; 52 51 53 52 static double cspkernel(double dp[],double q, double ala, double alb, double alc){ 54 55 53 // mu passed in is really mu*sqrt(1-sig^2) 54 double argA,argB,argC,argtA,argtB,argtC,tmp1,tmp2,tmp3,tmpt1,tmpt2,tmpt3; //local variables 56 55 57 56 double aa,bb,cc, ta,tb,tc; … … 85 84 tb=(aa+2.0*tb);///bb; 86 85 tc=(aa+2.0*tc); 87 88 89 90 91 86 //handle arg=0 separately, as sin(t)/t -> 1 as t->0 87 argA = q*aa*ala/2.0; 88 argB = q*bb*alb/2.0; 89 argC = q*cc*alc/2.0; 90 argtA = q*ta*ala/2.0; 92 91 argtB = q*tb*alb/2.0; 93 92 argtC = q*tc*alc/2.0; 94 93 95 94 if(argA==0.0) { 96 95 tmp1 = 1.0; 97 96 } else { 98 97 tmp1 = sin(argA)/argA; 99 100 98 } 99 if (argB==0.0) { 101 100 tmp2 = 1.0; 102 101 } else { 103 102 tmp2 = sin(argB)/argB; 104 105 106 103 } 104 105 if (argC==0.0) { 107 106 tmp3 = 1.0; 108 107 } else { 109 108 tmp3 = sin(argC)/argC; 110 111 109 } 110 if(argtA==0.0) { 112 111 tmpt1 = 1.0; 113 112 } else { 114 113 tmpt1 = sin(argtA)/argtA; 115 116 114 } 115 if (argtB==0.0) { 117 116 tmpt2 = 1.0; 118 117 } else { 119 118 tmpt2 = sin(argtB)/argtB; 120 121 119 } 120 if (argtC==0.0) { 122 121 tmpt3 = 1.0; 123 122 } else { 124 123 tmpt3 = sin(argtC)*sin(argtC)/argtC/argtC; 125 126 127 128 129 130 131 132 124 } 125 // This expression is different from NIST/IGOR package (I strongly believe the IGOR is wrong!!!). 10/15/2010. 126 retVal =( dr0*tmp1*tmp2*tmp3*Vin + drA*(tmpt1-tmp1)*tmp2*tmp3*V1+ drB*tmp1*(tmpt2-tmp2)*tmp3*V2 + drC*tmp1*tmp2*(tmpt3-tmp3)*V3)* 127 ( dr0*tmp1*tmp2*tmp3*Vin + drA*(tmpt1-tmp1)*tmp2*tmp3*V1+ drB*tmp1*(tmpt2-tmp2)*tmp3*V2 + drC*tmp1*tmp2*(tmpt3-tmp3)*V3); // correct FF : square of sum of phase factors 128 //retVal *= (tmp3*tmp3); 129 retVal /= Vot; 130 131 return (retVal); 133 132 134 133 }//Function cspkernel() … … 176 175 177 176 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 177 // parallelepiped c axis orientation 178 cparallel_x = sin(theta) * cos(phi); 179 cparallel_y = sin(theta) * sin(phi); 180 cparallel_z = cos(theta); 181 182 // q vector 183 q_z = 0.0; 184 185 // Compute the angle btw vector q and the 186 // axis of the parallelepiped 187 cos_val_c = cparallel_x*q_x + cparallel_y*q_y + cparallel_z*q_z; 188 alpha = acos(cos_val_c); 189 190 // parallelepiped a axis orientation 191 parallel_x = sin(psi);//cos(pars->parallel_theta) * sin(pars->parallel_phi)*sin(pars->parallel_psi); 192 parallel_y = cos(psi);//cos(pars->parallel_theta) * cos(pars->parallel_phi)*cos(pars->parallel_psi); 193 194 cos_val_a = parallel_x*q_x + parallel_y*q_y; 195 196 197 198 // parallelepiped b axis orientation 199 bparallel_x = sqrt(1.0-sin(theta)*cos(phi))*cos(psi);//cos(pars->parallel_theta) * cos(pars->parallel_phi)* cos(pars->parallel_psi); 200 bparallel_y = sqrt(1.0-sin(theta)*cos(phi))*sin(psi);//cos(pars->parallel_theta) * sin(pars->parallel_phi)* sin(pars->parallel_psi); 201 // axis of the parallelepiped 202 cos_val_b = sin(acos(cos_val_a)) ; 203 204 205 206 // The following test should always pass 207 if (fabs(cos_val_c)>1.0) { 208 printf("parallel_ana_2D: Unexpected error: cos(alpha)>1\n"); 209 return 0; 210 } 212 211 213 212 // Call the IGOR library function to get the kernel … … 235 234 double q; 236 235 q = sqrt(qx*qx+qy*qy); 237 236 return csparallelepiped_analytical_2D_scaled(pars, q, qx/q, qy/q); 238 237 } 239 238 … … 242 241 243 242 CSParallelepipedModel :: CSParallelepipedModel() { 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 243 scale = Parameter(1.0); 244 shortA = Parameter(35.0, true); 245 shortA.set_min(1.0); 246 midB = Parameter(75.0, true); 247 midB.set_min(1.0); 248 longC = Parameter(400.0, true); 249 longC.set_min(1.0); 250 rimA = Parameter(10.0, true); 251 rimB = Parameter(10.0, true); 252 rimC = Parameter(10.0, true); 253 sld_rimA = Parameter(2.0e-6, true); 254 sld_rimB = Parameter(4.0e-6, true); 255 sld_rimC = Parameter(2.0e-6, true); 256 sld_pcore = Parameter(1.0e-6); 257 sld_solv = Parameter(6.0e-6); 258 background = Parameter(0.06); 259 parallel_theta = Parameter(0.0, true); 260 parallel_phi = Parameter(0.0, true); 261 parallel_psi = Parameter(0.0, true); 263 262 } 264 263 … … 270 269 */ 271 270 double CSParallelepipedModel :: operator()(double q) { 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 271 double dp[13]; 272 273 // Fill parameter array for IGOR library 274 // Add the background after averaging 275 dp[0] = scale(); 276 dp[1] = shortA(); 277 dp[2] = midB(); 278 dp[3] = longC(); 279 dp[4] = rimA(); 280 dp[5] = rimB(); 281 dp[6] = rimC(); 282 dp[7] = sld_rimA(); 283 dp[8] = sld_rimB(); 284 dp[9] = sld_rimC(); 285 dp[10] = sld_pcore(); 286 dp[11] = sld_solv(); 287 dp[12] = 0.0; 288 289 // Get the dispersion points for the short_edgeA 290 vector<WeightPoint> weights_shortA; 291 shortA.get_weights(weights_shortA); 292 293 // Get the dispersion points for the longer_edgeB 294 vector<WeightPoint> weights_midB; 295 midB.get_weights(weights_midB); 296 297 // Get the dispersion points for the longuest_edgeC 298 vector<WeightPoint> weights_longC; 299 longC.get_weights(weights_longC); 300 301 302 303 // Perform the computation, with all weight points 304 double sum = 0.0; 305 double norm = 0.0; 306 double vol = 0.0; 307 308 // Loop over short_edgeA weight points 309 for(int i=0; i< (int)weights_shortA.size(); i++) { 310 dp[1] = weights_shortA[i].value; 311 312 // Loop over longer_edgeB weight points 313 for(int j=0; j< (int)weights_midB.size(); j++) { 314 dp[2] = weights_midB[j].value; 315 316 // Loop over longuest_edgeC weight points 317 for(int k=0; k< (int)weights_longC.size(); k++) { 318 dp[3] = weights_longC[k].value; 319 //Un-normalize by volume 320 sum += weights_shortA[i].weight * weights_midB[j].weight 321 * weights_longC[k].weight * CSParallelepiped(dp, q) 322 * weights_shortA[i].value*weights_midB[j].value 323 * weights_longC[k].value; 324 //Find average volume 325 vol += weights_shortA[i].weight * weights_midB[j].weight 326 * weights_longC[k].weight 327 * weights_shortA[i].value * weights_midB[j].value 328 * weights_longC[k].value; 329 330 norm += weights_shortA[i].weight 331 * weights_midB[j].weight * weights_longC[k].weight; 332 } 333 } 334 } 335 if (vol != 0.0 && norm != 0.0) { 336 //Re-normalize by avg volume 337 sum = sum/(vol/norm);} 338 339 return sum/norm + background(); 341 340 } 342 341 /** … … 347 346 */ 348 347 double CSParallelepipedModel :: operator()(double qx, double qy) { 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 348 CSParallelepipedParameters dp; 349 // Fill parameter array 350 dp.scale = scale(); 351 dp.shortA = shortA(); 352 dp.midB = midB(); 353 dp.longC = longC(); 354 dp.rimA = rimA(); 355 dp.rimB = rimB(); 356 dp.rimC = rimC(); 357 dp.sld_rimA = sld_rimA(); 358 dp.sld_rimB = sld_rimB(); 359 dp.sld_rimC = sld_rimC(); 360 dp.sld_pcore = sld_pcore(); 361 dp.sld_solv = sld_solv(); 362 dp.background = 0.0; 363 //dp.background = background(); 364 dp.parallel_theta = parallel_theta(); 365 dp.parallel_phi = parallel_phi(); 366 dp.parallel_psi = parallel_psi(); 367 368 369 370 // Get the dispersion points for the short_edgeA 371 vector<WeightPoint> weights_shortA; 372 shortA.get_weights(weights_shortA); 373 374 // Get the dispersion points for the longer_edgeB 375 vector<WeightPoint> weights_midB; 376 midB.get_weights(weights_midB); 377 378 // Get the dispersion points for the longuest_edgeC 379 vector<WeightPoint> weights_longC; 380 longC.get_weights(weights_longC); 381 382 // Get angular averaging for theta 383 vector<WeightPoint> weights_parallel_theta; 384 parallel_theta.get_weights(weights_parallel_theta); 385 386 // Get angular averaging for phi 387 vector<WeightPoint> weights_parallel_phi; 388 parallel_phi.get_weights(weights_parallel_phi); 389 390 // Get angular averaging for psi 391 vector<WeightPoint> weights_parallel_psi; 392 parallel_psi.get_weights(weights_parallel_psi); 393 394 // Perform the computation, with all weight points 395 double sum = 0.0; 396 double norm = 0.0; 397 double norm_vol = 0.0; 398 double vol = 0.0; 399 double pi = 4.0*atan(1.0); 400 401 // Loop over radius weight points 402 for(int i=0; i< (int)weights_shortA.size(); i++) { 403 dp.shortA = weights_shortA[i].value; 404 405 // Loop over longer_edgeB weight points 406 for(int j=0; j< (int)weights_midB.size(); j++) { 407 dp.midB = weights_midB[j].value; 408 409 // Average over longuest_edgeC distribution 410 for(int k=0; k< (int)weights_longC.size(); k++) { 411 dp.longC = weights_longC[k].value; 412 413 // Average over theta distribution 414 for(int l=0; l< (int)weights_parallel_theta.size(); l++) { 415 dp.parallel_theta = weights_parallel_theta[l].value; 416 417 // Average over phi distribution 418 for(int m=0; m< (int)weights_parallel_phi.size(); m++) { 419 dp.parallel_phi = weights_parallel_phi[m].value; 420 421 // Average over phi distribution 422 for(int n=0; n< (int)weights_parallel_psi.size(); n++) { 423 dp.parallel_psi = weights_parallel_psi[n].value; 424 //Un-normalize by volume 425 double _ptvalue = weights_shortA[i].weight 426 * weights_midB[j].weight 427 * weights_longC[k].weight 428 * weights_parallel_theta[l].weight 429 * weights_parallel_phi[m].weight 430 * weights_parallel_psi[n].weight 431 * csparallelepiped_analytical_2DXY(&dp, qx, qy) 432 * weights_shortA[i].value*weights_midB[j].value 433 * weights_longC[k].value; 434 435 if (weights_parallel_theta.size()>1) { 436 _ptvalue *= fabs(sin(weights_parallel_theta[l].value*pi/180.0)); 437 } 438 sum += _ptvalue; 439 //Find average volume 440 vol += weights_shortA[i].weight 441 * weights_midB[j].weight 442 * weights_longC[k].weight 443 * weights_shortA[i].value*weights_midB[j].value 444 * weights_longC[k].value; 445 //Find norm for volume 446 norm_vol += weights_shortA[i].weight 447 * weights_midB[j].weight 448 * weights_longC[k].weight; 449 450 norm += weights_shortA[i].weight 451 * weights_midB[j].weight 452 * weights_longC[k].weight 453 * weights_parallel_theta[l].weight 454 * weights_parallel_phi[m].weight 455 * weights_parallel_psi[n].weight; 456 } 457 } 458 459 } 460 } 461 } 462 } 463 // Averaging in theta needs an extra normalization 464 // factor to account for the sin(theta) term in the 465 // integration (see documentation). 466 if (weights_parallel_theta.size()>1) norm = norm / asin(1.0); 467 468 if (vol != 0.0 && norm_vol != 0.0) { 469 //Re-normalize by avg volume 470 sum = sum/(vol/norm_vol);} 471 472 return sum/norm + background(); 474 473 } 475 474 … … 483 482 */ 484 483 double CSParallelepipedModel :: evaluate_rphi(double q, double phi) { 485 486 487 484 double qx = q*cos(phi); 485 double qy = q*sin(phi); 486 return (*this).operator()(qx, qy); 488 487 } 489 488 /** … … 492 491 */ 493 492 double CSParallelepipedModel :: calculate_ER() { 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 } 493 CSParallelepipedParameters dp; 494 dp.shortA = shortA(); 495 dp.midB = midB(); 496 dp.longC = longC(); 497 dp.rimA = rimA(); 498 dp.rimB = rimB(); 499 dp.rimC = rimC(); 500 501 double rad_out = 0.0; 502 double pi = 4.0*atan(1.0); 503 double suf_rad = sqrt((dp.shortA*dp.midB+2.0*dp.rimA*dp.midB+2.0*dp.rimA*dp.shortA)/pi); 504 double height =(dp.longC + 2.0*dp.rimC); 505 // Perform the computation, with all weight points 506 double sum = 0.0; 507 double norm = 0.0; 508 509 // Get the dispersion points for the short_edgeA 510 vector<WeightPoint> weights_shortA; 511 shortA.get_weights(weights_shortA); 512 513 // Get the dispersion points for the longer_edgeB 514 vector<WeightPoint> weights_midB; 515 midB.get_weights(weights_midB); 516 517 // Get angular averaging for the longuest_edgeC 518 vector<WeightPoint> weights_longC; 519 longC.get_weights(weights_longC); 520 521 // Loop over radius weight points 522 for(int i=0; i< (int)weights_shortA.size(); i++) { 523 dp.shortA = weights_shortA[i].value; 524 525 // Loop over longer_edgeB weight points 526 for(int j=0; j< (int)weights_midB.size(); j++) { 527 dp.midB = weights_midB[j].value; 528 529 // Average over longuest_edgeC distribution 530 for(int k=0; k< (int)weights_longC.size(); k++) { 531 dp.longC = weights_longC[k].value; 532 //Calculate surface averaged radius 533 //This is rough approximation. 534 suf_rad = sqrt((dp.shortA*dp.midB+2.0*dp.rimA*dp.midB+2.0*dp.rimA*dp.shortA)/pi); 535 height =(dp.longC + 2.0*dp.rimC); 536 //Note: output of "DiamCyl(dp.length,dp.radius)" is a DIAMETER. 537 sum +=weights_shortA[i].weight* weights_midB[j].weight 538 * weights_longC[k].weight*DiamCyl(height, suf_rad)/2.0; 539 norm += weights_shortA[i].weight* weights_midB[j].weight*weights_longC[k].weight; 540 } 541 } 542 } 543 544 if (norm != 0){ 545 //return the averaged value 546 rad_out = sum/norm;} 547 else{ 548 //return normal value 549 //Note: output of "DiamCyl(length,radius)" is DIAMETER. 550 rad_out = DiamCyl(dp.longC, suf_rad)/2.0;} 551 return rad_out; 552 553 } -
sansmodels/src/c_models/models.hh
rdf88829 rc637521 28 28 29 29 30 class OnionModel{ 31 public: 32 // Model parameters 33 Parameter n_shells; 34 Parameter scale; 35 Parameter rad_core0; 36 Parameter sld_core0; 37 Parameter sld_solv; 38 Parameter background; 39 40 Parameter sld_out_shell1; 41 Parameter sld_out_shell2; 42 Parameter sld_out_shell3; 43 Parameter sld_out_shell4; 44 Parameter sld_out_shell5; 45 Parameter sld_out_shell6; 46 Parameter sld_out_shell7; 47 Parameter sld_out_shell8; 48 Parameter sld_out_shell9; 49 Parameter sld_out_shell10; 50 51 Parameter sld_in_shell1; 52 Parameter sld_in_shell2; 53 Parameter sld_in_shell3; 54 Parameter sld_in_shell4; 55 Parameter sld_in_shell5; 56 Parameter sld_in_shell6; 57 Parameter sld_in_shell7; 58 Parameter sld_in_shell8; 59 Parameter sld_in_shell9; 60 Parameter sld_in_shell10; 61 62 Parameter A_shell1; 63 Parameter A_shell2; 64 Parameter A_shell3; 65 Parameter A_shell4; 66 Parameter A_shell5; 67 Parameter A_shell6; 68 Parameter A_shell7; 69 Parameter A_shell8; 70 Parameter A_shell9; 71 Parameter A_shell10; 72 73 Parameter thick_shell1; 74 Parameter thick_shell2; 75 Parameter thick_shell3; 76 Parameter thick_shell4; 77 Parameter thick_shell5; 78 Parameter thick_shell6; 79 Parameter thick_shell7; 80 Parameter thick_shell8; 81 Parameter thick_shell9; 82 Parameter thick_shell10; 83 84 Parameter func_shell1; 85 Parameter func_shell2; 86 Parameter func_shell3; 87 Parameter func_shell4; 88 Parameter func_shell5; 89 Parameter func_shell6; 90 Parameter func_shell7; 91 Parameter func_shell8; 92 Parameter func_shell9; 93 Parameter func_shell10; 94 95 // Constructor 96 OnionModel(); 97 98 // Operators to get I(Q) 99 double operator()(double q); 100 double operator()(double qx, double qy); 101 double calculate_ER(); 102 double evaluate_rphi(double q, double phi); 103 }; 30 104 31 105 32 -
sansmodels/src/c_models/onion.cpp
r67424cd rc637521 21 21 22 22 #include <math.h> 23 #include "models.hh"24 23 #include "parameters.hh" 25 24 #include <stdio.h> 25 #include <stdlib.h> 26 26 using namespace std; 27 28 extern "C" { 29 #include "onion.h" 27 #include "onion.h" 28 29 // Convenience parameter structure 30 typedef struct { 31 int n_shells; 32 double scale; 33 double rad_core0; 34 double sld_core0; 35 double sld_solv; 36 double background; 37 double sld_out_shell1; 38 double sld_out_shell2; 39 double sld_out_shell3; 40 double sld_out_shell4; 41 double sld_out_shell5; 42 double sld_out_shell6; 43 double sld_out_shell7; 44 double sld_out_shell8; 45 double sld_out_shell9; 46 double sld_out_shell10; 47 double sld_in_shell1; 48 double sld_in_shell2; 49 double sld_in_shell3; 50 double sld_in_shell4; 51 double sld_in_shell5; 52 double sld_in_shell6; 53 double sld_in_shell7; 54 double sld_in_shell8; 55 double sld_in_shell9; 56 double sld_in_shell10; 57 58 double A_shell1; 59 double A_shell2; 60 double A_shell3; 61 double A_shell4; 62 double A_shell5; 63 double A_shell6; 64 double A_shell7; 65 double A_shell8; 66 double A_shell9; 67 double A_shell10; 68 69 double thick_shell1; 70 double thick_shell2; 71 double thick_shell3; 72 double thick_shell4; 73 double thick_shell5; 74 double thick_shell6; 75 double thick_shell7; 76 double thick_shell8; 77 double thick_shell9; 78 double thick_shell10; 79 80 int func_shell1; 81 int func_shell2; 82 int func_shell3; 83 int func_shell4; 84 int func_shell5; 85 int func_shell6; 86 int func_shell7; 87 int func_shell8; 88 int func_shell9; 89 int func_shell10; 90 } OnionParameters; 91 92 // some details can be found in sld_cal.c 93 static double so_kernel(double dp[], double q) { 94 int n = dp[0]; 95 double scale = dp[1]; 96 double rad_core0 = dp[2]; 97 double sld_core0 = dp[3]; 98 double sld_solv = dp[4]; 99 double background = dp[5]; 100 int i,j; 101 double bes,fun,alpha,f,vol,vol_pre,vol_sub,qr,r,contr,f2; 102 double sign; 103 double pi; 104 double r0 = 0.0; 105 106 double *sld_out; 107 double *slope; 108 double *sld_in; 109 double *thick; 110 double *A; 111 int *fun_type; 112 113 sld_out = (double*)malloc((n+2)*sizeof(double)); 114 slope = (double*)malloc((n+2)*sizeof(double)); 115 sld_in = (double*)malloc((n+2)*sizeof(double)); 116 thick = (double*)malloc((n+2)*sizeof(double)); 117 A = (double*)malloc((n+2)*sizeof(double)); 118 fun_type = (int*)malloc((n+2)*sizeof(int)); 119 120 for (i =1; i<=n; i++){ 121 sld_out[i] = dp[i+5]; 122 sld_in[i] = dp[i+15]; 123 A[i] = dp[i+25]; 124 thick[i] = dp[i+35]; 125 fun_type[i] = dp[i+45]; 126 } 127 sld_out[0] = sld_core0; 128 sld_out[n+1] = sld_solv; 129 sld_in[0] = sld_core0; 130 sld_in[n+1] = sld_solv; 131 thick[0] = rad_core0; 132 thick[n+1] = 1e+10; 133 A[0] = 0.0; 134 A[n+1] = 0.0; 135 fun_type[0] = 0; 136 fun_type[n+1] = 0; 137 138 139 pi = 4.0*atan(1.0); 140 f = 0.0; 141 r = 0.0; 142 vol = 0.0; 143 vol_pre = 0.0; 144 vol_sub = 0.0; 145 146 for (i =0; i<= n+1; i++){ 147 if (thick[i] == 0.0){ 148 continue; 149 } 150 if (fun_type[i]== 0 ){ 151 slope[i] = 0.0; 152 A[i] = 0.0; 153 } 154 vol_pre = vol; 155 switch(fun_type[i]){ 156 case 2 : 157 r0 = r; 158 if (A[i] == 0.0){ 159 slope[i] = 0.0; 160 } 161 else{ 162 slope[i] = (sld_out[i]-sld_in[i])/(exp(A[i])-1.0); 163 } 164 for (j=0; j<2; j++){ 165 if ( i == 0 && j == 0){ 166 continue; 167 } 168 if (i == n+1 && j == 1){ 169 continue; 170 } 171 if ( j == 1){ 172 sign = 1.0; 173 r += thick[i]; 174 } 175 else{ 176 sign = -1.0; 177 } 178 qr = q * r; 179 alpha = A[i] * r/thick[i]; 180 fun = 0.0; 181 if(qr == 0.0){ 182 fun = sign * 1.0; 183 bes = sign * 1.0; 184 } 185 else{ 186 if (fabs(A[i]) > 0.0 ){ 187 fun = 3.0 * ((alpha*alpha - qr * qr) * sin(qr) - 2.0 * alpha * qr * cos(qr))/ ((alpha * alpha + qr * qr) * (alpha * alpha + qr * qr) * qr); 188 fun = fun - 3.0 * (alpha * sin(qr) - qr * cos(qr)) / ((alpha * alpha + qr * qr) * qr); 189 fun = - sign *fun; 190 bes = sign * 3.0 * (sin(qr) - qr * cos(qr)) / (qr * qr * qr); 191 } 192 else { 193 fun = sign * 3.0 * (sin(qr) - qr * cos(qr)) / (qr * qr * qr); 194 bes = sign * 3.0 * (sin(qr) - qr * cos(qr)) / (qr * qr * qr); 195 } 196 } 197 contr = slope[i]*exp(A[i]*(r-r0)/thick[i]); 198 199 vol = 4.0 * pi / 3.0 * r * r * r; 200 //if (j == 1 && fabs(sld_in[i]-sld_solv) < 1e-04*fabs(sld_solv) && A[i]==0.0){ 201 // vol_sub += (vol_pre - vol); 202 //} 203 f += vol * (contr * (fun) + (sld_in[i]-slope[i]) * bes); 204 } 205 break; 206 default : 207 if (fun_type[i]==0){ 208 slope[i] = 0.0; 209 } 210 else{ 211 slope[i]= (sld_out[i] -sld_in[i])/thick[i]; 212 } 213 contr = sld_in[i]-slope[i]*r; 214 for (j=0; j<2; j++){ 215 if ( i == 0 && j == 0){ 216 continue; 217 } 218 if (i == n+1 && j == 1){ 219 continue; 220 } 221 if ( j == 1){ 222 sign = 1.0; 223 r += thick[i]; 224 } 225 else{ 226 sign = -1.0; 227 } 228 229 qr = q * r; 230 fun = 0.0; 231 if(qr == 0.0){ 232 bes = sign * 1.0; 233 } 234 else{ 235 bes = sign * 3.0 * (sin(qr) - qr * cos(qr)) / (qr * qr * qr); 236 if (fabs(slope[i]) > 0.0 ){ 237 fun = sign * 3.0 * r * (2.0*qr*sin(qr)-((qr*qr)-2.0)*cos(qr))/(qr * qr * qr * qr); 238 } 239 } 240 vol = 4.0 * pi / 3.0 * r * r * r; 241 //if (j == 1 && fabs(sld_in[i]-sld_solv) < 1e-04*fabs(sld_solv) && fun_type[i]==0){ 242 // vol_sub += (vol_pre - vol); 243 //} 244 f += vol * (bes * contr + fun * slope[i]); 245 } 246 break; 247 } 248 249 } 250 //vol += vol_sub; 251 f2 = f * f / vol * 1.0e8; 252 f2 *= scale; 253 f2 += background; 254 255 free(sld_out); 256 free(slope); 257 free(sld_in); 258 free(thick); 259 free(A); 260 free(fun_type); 261 262 return (f2); 30 263 } 31 264 265 32 266 OnionModel :: OnionModel() { 33 n_shells = Parameter(1.0); 34 scale = Parameter(1.0); 35 rad_core0 = Parameter(200.0); 36 sld_core0 = Parameter(1e-06); 37 sld_solv = Parameter(6.4e-06); 38 background = Parameter(0.0); 39 40 41 sld_out_shell1 = Parameter(1.0e-06); 42 sld_out_shell2 = Parameter(1.0e-06); 43 sld_out_shell3 = Parameter(1.0e-06); 44 sld_out_shell4 = Parameter(1.0e-06); 45 sld_out_shell5 = Parameter(1.0e-06); 46 sld_out_shell6 = Parameter(1.0e-06); 47 sld_out_shell7 = Parameter(1.0e-06); 48 sld_out_shell8 = Parameter(1.0e-06); 49 sld_out_shell9 = Parameter(1.0e-06); 50 sld_out_shell10 = Parameter(1.0e-06); 51 52 53 sld_in_shell1 = Parameter(2.3e-06); 54 sld_in_shell2 = Parameter(2.6e-06); 55 sld_in_shell3 = Parameter(2.9e-06); 56 sld_in_shell4 = Parameter(3.2e-06); 57 sld_in_shell5 = Parameter(3.5e-06); 58 sld_in_shell6 = Parameter(3.8e-06); 59 sld_in_shell7 = Parameter(4.1e-06); 60 sld_in_shell8 = Parameter(4.4e-06); 61 sld_in_shell9 = Parameter(4.7e-06); 62 sld_in_shell10 = Parameter(5.0e-06); 63 64 65 A_shell1 = Parameter(1.0); 66 A_shell2 = Parameter(1.0); 67 A_shell3 = Parameter(1.0); 68 A_shell4 = Parameter(1.0); 69 A_shell5 = Parameter(1.0); 70 A_shell6 = Parameter(1.0); 71 A_shell7 = Parameter(1.0); 72 A_shell8 = Parameter(1.0); 73 A_shell9 = Parameter(1.0); 74 A_shell10 = Parameter(1.0); 75 76 77 thick_shell1 = Parameter(50.0); 78 thick_shell2 = Parameter(50.0); 79 thick_shell3 = Parameter(50.0); 80 thick_shell4 = Parameter(50.0); 81 thick_shell5 = Parameter(50.0); 82 thick_shell6 = Parameter(50.0); 83 thick_shell7 = Parameter(50.0); 84 thick_shell8 = Parameter(50.0); 85 thick_shell9 = Parameter(50.0); 86 thick_shell10 = Parameter(50.0); 87 88 89 func_shell1 = Parameter(2); 90 func_shell2 = Parameter(2); 91 func_shell3 = Parameter(2); 92 func_shell4 = Parameter(2); 93 func_shell5 = Parameter(2); 94 func_shell6 = Parameter(2); 95 func_shell7 = Parameter(2); 96 func_shell8 = Parameter(2); 97 func_shell9 = Parameter(2); 98 func_shell10 = Parameter(2); 99 267 n_shells = Parameter(1.0); 268 scale = Parameter(1.0); 269 rad_core0 = Parameter(200.0); 270 sld_core0 = Parameter(1e-06); 271 sld_solv = Parameter(6.4e-06); 272 background = Parameter(0.0); 273 274 sld_out_shell1 = Parameter(1.0e-06); 275 sld_out_shell2 = Parameter(1.0e-06); 276 sld_out_shell3 = Parameter(1.0e-06); 277 sld_out_shell4 = Parameter(1.0e-06); 278 sld_out_shell5 = Parameter(1.0e-06); 279 sld_out_shell6 = Parameter(1.0e-06); 280 sld_out_shell7 = Parameter(1.0e-06); 281 sld_out_shell8 = Parameter(1.0e-06); 282 sld_out_shell9 = Parameter(1.0e-06); 283 sld_out_shell10 = Parameter(1.0e-06); 284 285 sld_in_shell1 = Parameter(2.3e-06); 286 sld_in_shell2 = Parameter(2.6e-06); 287 sld_in_shell3 = Parameter(2.9e-06); 288 sld_in_shell4 = Parameter(3.2e-06); 289 sld_in_shell5 = Parameter(3.5e-06); 290 sld_in_shell6 = Parameter(3.8e-06); 291 sld_in_shell7 = Parameter(4.1e-06); 292 sld_in_shell8 = Parameter(4.4e-06); 293 sld_in_shell9 = Parameter(4.7e-06); 294 sld_in_shell10 = Parameter(5.0e-06); 295 296 A_shell1 = Parameter(1.0); 297 A_shell2 = Parameter(1.0); 298 A_shell3 = Parameter(1.0); 299 A_shell4 = Parameter(1.0); 300 A_shell5 = Parameter(1.0); 301 A_shell6 = Parameter(1.0); 302 A_shell7 = Parameter(1.0); 303 A_shell8 = Parameter(1.0); 304 A_shell9 = Parameter(1.0); 305 A_shell10 = Parameter(1.0); 306 307 thick_shell1 = Parameter(50.0); 308 thick_shell2 = Parameter(50.0); 309 thick_shell3 = Parameter(50.0); 310 thick_shell4 = Parameter(50.0); 311 thick_shell5 = Parameter(50.0); 312 thick_shell6 = Parameter(50.0); 313 thick_shell7 = Parameter(50.0); 314 thick_shell8 = Parameter(50.0); 315 thick_shell9 = Parameter(50.0); 316 thick_shell10 = Parameter(50.0); 317 318 func_shell1 = Parameter(2); 319 func_shell2 = Parameter(2); 320 func_shell3 = Parameter(2); 321 func_shell4 = Parameter(2); 322 func_shell5 = Parameter(2); 323 func_shell6 = Parameter(2); 324 func_shell7 = Parameter(2); 325 func_shell8 = Parameter(2); 326 func_shell9 = Parameter(2); 327 func_shell10 = Parameter(2); 100 328 } 101 329 … … 107 335 */ 108 336 double OnionModel :: operator()(double q) { 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 337 double dp[56]; 338 // Fill parameter array for IGOR library 339 // Add the background after averaging 340 dp[0] = n_shells(); 341 dp[1] = scale(); 342 dp[2] = rad_core0(); 343 dp[3] = sld_core0(); 344 dp[4] = sld_solv(); 345 dp[5] = 0.0; 346 347 dp[6] = sld_out_shell1(); 348 dp[7] = sld_out_shell2(); 349 dp[8] = sld_out_shell3(); 350 dp[9] = sld_out_shell4(); 351 dp[10] = sld_out_shell5(); 352 dp[11] = sld_out_shell6(); 353 dp[12] = sld_out_shell7(); 354 dp[13] = sld_out_shell8(); 355 dp[14] = sld_out_shell9(); 356 dp[15] = sld_out_shell10(); 357 358 dp[16] = sld_in_shell1(); 359 dp[17] = sld_in_shell2(); 360 dp[18] = sld_in_shell3(); 361 dp[19] = sld_in_shell4(); 362 dp[20] = sld_in_shell5(); 363 dp[21] = sld_in_shell6(); 364 dp[22] = sld_in_shell7(); 365 dp[23] = sld_in_shell8(); 366 dp[24] = sld_in_shell9(); 367 dp[25] = sld_in_shell10(); 368 369 dp[26] = A_shell1(); 370 dp[27] = A_shell2(); 371 dp[28] = A_shell3(); 372 dp[29] = A_shell4(); 373 dp[30] = A_shell5(); 374 dp[31] = A_shell6(); 375 dp[32] = A_shell7(); 376 dp[33] = A_shell8(); 377 dp[34] = A_shell9(); 378 dp[35] = A_shell10(); 379 380 dp[36] = thick_shell1(); 381 dp[37] = thick_shell2(); 382 dp[38] = thick_shell3(); 383 dp[39] = thick_shell4(); 384 dp[40] = thick_shell5(); 385 dp[41] = thick_shell6(); 386 dp[42] = thick_shell7(); 387 dp[43] = thick_shell8(); 388 dp[44] = thick_shell9(); 389 dp[45] = thick_shell10(); 390 391 dp[46] = func_shell1(); 392 dp[47] = func_shell2(); 393 dp[48] = func_shell3(); 394 dp[49] = func_shell4(); 395 dp[50] = func_shell5(); 396 dp[51] = func_shell6(); 397 dp[52] = func_shell7(); 398 dp[53] = func_shell8(); 399 dp[54] = func_shell9(); 400 dp[55] = func_shell10(); 401 402 403 // Get the dispersion points for the radius 404 vector<WeightPoint> weights_rad; 405 rad_core0.get_weights(weights_rad); 406 407 // Get the dispersion points for the thick 1 408 vector<WeightPoint> weights_s1; 409 thick_shell1.get_weights(weights_s1); 410 411 // Get the dispersion points for the thick 2 412 vector<WeightPoint> weights_s2; 413 thick_shell2.get_weights(weights_s2); 414 415 // Get the dispersion points for the thick 3 416 vector<WeightPoint> weights_s3; 417 thick_shell3.get_weights(weights_s3); 418 419 // Get the dispersion points for the thick 4 420 vector<WeightPoint> weights_s4; 421 thick_shell4.get_weights(weights_s4); 422 423 // Get the dispersion points for the thick 5 424 vector<WeightPoint> weights_s5; 425 thick_shell5.get_weights(weights_s5); 426 427 // Get the dispersion points for the thick 6 428 vector<WeightPoint> weights_s6; 429 thick_shell6.get_weights(weights_s6); 430 431 // Get the dispersion points for the thick 7 432 vector<WeightPoint> weights_s7; 433 thick_shell7.get_weights(weights_s7); 434 435 // Get the dispersion points for the thick 8 436 vector<WeightPoint> weights_s8; 437 thick_shell8.get_weights(weights_s8); 438 // Get the dispersion points for the thick 9 439 vector<WeightPoint> weights_s9; 440 thick_shell9.get_weights(weights_s9); 441 442 // Get the dispersion points for the thick 10 443 vector<WeightPoint> weights_s10; 444 thick_shell10.get_weights(weights_s10); 445 446 447 // Perform the computation, with all weight points 448 double sum = 0.0; 449 double norm = 0.0; 450 double vol = 0.0; 451 452 // Loop over radius weight points 453 for(size_t i=0; i<weights_rad.size(); i++) { 454 dp[2] = weights_rad[i].value; 455 // Loop over radius weight points 456 for(size_t j=0; j<weights_s1.size(); j++) { 457 dp[36] = weights_s1[j].value; 458 // Loop over radius weight points 459 for(size_t k=0; k<weights_s2.size(); k++) { 460 dp[37] = weights_s2[k].value; 461 // Loop over radius weight points 462 for(size_t l=0; l<weights_s3.size(); l++) { 463 dp[38] = weights_s3[l].value; 464 // Loop over radius weight points 465 for(size_t m=0; m<weights_s4.size(); m++) { 466 dp[39] = weights_s4[m].value; 467 for(size_t n=0; n<weights_s5.size(); n++) { 468 dp[40] = weights_s5[n].value; 469 for(size_t o=0; o<weights_s6.size(); o++) { 470 dp[41] = weights_s6[o].value; 471 for(size_t p=0; p<weights_s7.size(); p++) { 472 dp[42] = weights_s7[p].value; 473 for(size_t t=0; t<weights_s8.size(); t++) { 474 dp[43] = weights_s8[t].value; 475 for(size_t r=0; r<weights_s9.size(); r++) { 476 dp[44] = weights_s9[r].value; 477 for(size_t s=0; s<weights_s10.size(); s++) { 478 dp[45] = weights_s10[s].value; 479 //Un-normalize Shells by volume 480 sum += weights_rad[i].weight*weights_s1[j].weight*weights_s2[k].weight*weights_s3[l].weight*weights_s4[m].weight 481 *weights_s5[n].weight*weights_s6[o].weight*weights_s7[p].weight*weights_s8[t].weight 482 *weights_s9[r].weight*weights_s10[s].weight 483 * so_kernel(dp,q) * pow((weights_rad[i].value+weights_s1[j].value+weights_s2[k].value+weights_s3[l].value+weights_s4[m].value 484 +weights_s5[n].value+weights_s6[o].value+weights_s7[p].value+weights_s8[t].value 485 +weights_s9[r].value+weights_s10[s].value),3.0); 486 //Find average volume 487 vol += weights_rad[i].weight*weights_s1[j].weight*weights_s2[k].weight*weights_s3[l].weight*weights_s4[m].weight 488 *weights_s5[n].weight*weights_s6[o].weight*weights_s7[p].weight*weights_s8[t].weight 489 *weights_s9[r].weight*weights_s10[s].weight 490 * pow((weights_rad[i].value+weights_s1[j].value+weights_s2[k].value+weights_s3[l].value+weights_s4[m].value 491 +weights_s5[n].value+weights_s6[o].value+weights_s7[p].value+weights_s8[t].value 492 +weights_s9[r].value+weights_s10[s].value),3.0); 493 norm += weights_rad[i].weight*weights_s1[j].weight*weights_s2[k].weight*weights_s3[l].weight*weights_s4[m].weight 494 *weights_s5[n].weight*weights_s6[o].weight*weights_s7[p].weight*weights_s8[t].weight 495 *weights_s9[r].weight*weights_s10[s].weight; 496 } 497 } 498 } 499 } 500 } 501 } 502 } 503 } 504 } 505 } 506 } 507 508 if (vol != 0.0 && norm != 0.0) { 509 //Re-normalize by avg volume 510 sum = sum/(vol/norm);} 511 512 return sum/norm + background(); 285 513 } 286 514 … … 292 520 */ 293 521 double OnionModel :: operator()(double qx, double qy) { 294 295 522 double q = sqrt(qx*qx + qy*qy); 523 return (*this).operator()(q); 296 524 } 297 525 … … 304 532 */ 305 533 double OnionModel :: evaluate_rphi(double q, double phi) { 306 534 return (*this).operator()(q); 307 535 } 308 536 … … 312 540 */ 313 541 double OnionModel :: calculate_ER() { 314 OnionParameters dp; 315 dp.rad_core0 = rad_core0(); 316 dp.thick_shell1 = thick_shell1(); 317 dp.thick_shell2 = thick_shell2(); 318 dp.thick_shell3 = thick_shell3(); 319 dp.thick_shell4 = thick_shell4(); 320 dp.thick_shell5 = thick_shell5(); 321 dp.thick_shell6 = thick_shell6(); 322 dp.thick_shell7 = thick_shell7(); 323 dp.thick_shell8 = thick_shell8(); 324 dp.thick_shell9 = thick_shell9(); 325 dp.thick_shell10 = thick_shell10(); 326 327 328 double rad_out = 0.0; 329 // Perform the computation, with all weight points 330 double sum = 0.0; 331 double norm = 0.0; 332 333 // Get the dispersion points for the radius 334 vector<WeightPoint> weights_rad; 335 rad_core0.get_weights(weights_rad); 336 337 // Get the dispersion points for the thick 1 338 vector<WeightPoint> weights_s1; 339 thick_shell1.get_weights(weights_s1); 340 341 // Get the dispersion points for the thick 2 342 vector<WeightPoint> weights_s2; 343 thick_shell2.get_weights(weights_s2); 344 345 // Get the dispersion points for the thick 3 346 vector<WeightPoint> weights_s3; 347 thick_shell3.get_weights(weights_s3); 348 349 // Get the dispersion points for the thick 4 350 vector<WeightPoint> weights_s4; 351 thick_shell4.get_weights(weights_s4); 352 // Get the dispersion points for the thick 5 353 vector<WeightPoint> weights_s5; 354 thick_shell5.get_weights(weights_s5); 355 356 // Get the dispersion points for the thick 6 357 vector<WeightPoint> weights_s6; 358 thick_shell6.get_weights(weights_s6); 359 360 // Get the dispersion points for the thick 7 361 vector<WeightPoint> weights_s7; 362 thick_shell7.get_weights(weights_s7); 363 364 // Get the dispersion points for the thick 8 365 vector<WeightPoint> weights_s8; 366 thick_shell8.get_weights(weights_s8); 367 // Get the dispersion points for the thick 9 368 vector<WeightPoint> weights_s9; 369 thick_shell9.get_weights(weights_s9); 370 371 // Get the dispersion points for the thick 10 372 vector<WeightPoint> weights_s10; 373 thick_shell10.get_weights(weights_s10); 374 375 376 // Loop over radius weight points 377 for(size_t i=0; i<weights_rad.size(); i++) { 378 dp.rad_core0 = weights_rad[i].value; 379 // Loop over radius weight points 380 for(size_t j=0; j<weights_s1.size(); j++) { 381 dp.thick_shell1 = weights_s1[j].value; 382 // Loop over radius weight points 383 for(size_t k=0; k<weights_s2.size(); k++) { 384 dp.thick_shell2 = weights_s2[k].value; 385 // Loop over radius weight points 386 for(size_t l=0; l<weights_s3.size(); l++) { 387 dp.thick_shell3 = weights_s3[l].value; 388 // Loop over radius weight points 389 for(size_t m=0; m<weights_s4.size(); m++) { 390 dp.thick_shell4 = weights_s4[m].value; 391 // Loop over radius weight points 392 for(size_t n=0; j<weights_s5.size(); n++) { 393 dp.thick_shell5 = weights_s5[n].value; 394 // Loop over radius weight points 395 for(size_t o=0; k<weights_s6.size(); o++) { 396 dp.thick_shell6 = weights_s6[o].value; 397 // Loop over radius weight points 398 for(size_t p=0; l<weights_s7.size(); p++) { 399 dp.thick_shell7 = weights_s7[p].value; 400 // Loop over radius weight points 401 for(size_t t=0; m<weights_s8.size(); t++) { 402 dp.thick_shell8 = weights_s8[t].value; 403 // Loop over radius weight points 404 for(size_t r=0; l<weights_s9.size(); r++) { 405 dp.thick_shell8 = weights_s9[r].value; 406 // Loop over radius weight points 407 for(size_t s=0; m<weights_s10.size(); s++) { 408 dp.thick_shell10 = weights_s10[s].value; 409 //Un-normalize FourShell by volume 410 sum += weights_rad[i].weight*weights_s1[j].weight*weights_s2[k].weight*weights_s3[l].weight*weights_s4[m].weight 411 *weights_s5[n].weight*weights_s6[o].weight*weights_s7[p].weight*weights_s8[t].weight 412 *weights_s9[r].weight*weights_s10[s].weight 413 * (dp.rad_core0+dp.thick_shell1+dp.thick_shell2+dp.thick_shell3+dp.thick_shell4+dp.thick_shell5 414 +dp.thick_shell6+dp.thick_shell7+dp.thick_shell8+dp.thick_shell9+dp.thick_shell10); 415 norm += weights_rad[i].weight*weights_s1[j].weight*weights_s2[k].weight*weights_s3[l].weight 416 *weights_s4[m].weight*weights_s5[n].weight*weights_s6[o].weight*weights_s7[p].weight 417 *weights_s8[t].weight*weights_s9[r].weight*weights_s10[s].weight; 418 } 419 } 420 } 421 } 422 } 423 } 424 } 425 } 426 } 427 } 428 } 429 430 if (norm != 0){ 431 //return the averaged value 432 rad_out = sum/norm;} 433 else{ 434 //return normal value 435 rad_out = dp.rad_core0+dp.thick_shell1+dp.thick_shell2+dp.thick_shell3+dp.thick_shell4 436 +dp.thick_shell5+dp.thick_shell6+dp.thick_shell7+dp.thick_shell8+dp.thick_shell9+dp.thick_shell10;} 437 return rad_out; 542 OnionParameters dp; 543 dp.rad_core0 = rad_core0(); 544 dp.thick_shell1 = thick_shell1(); 545 dp.thick_shell2 = thick_shell2(); 546 dp.thick_shell3 = thick_shell3(); 547 dp.thick_shell4 = thick_shell4(); 548 dp.thick_shell5 = thick_shell5(); 549 dp.thick_shell6 = thick_shell6(); 550 dp.thick_shell7 = thick_shell7(); 551 dp.thick_shell8 = thick_shell8(); 552 dp.thick_shell9 = thick_shell9(); 553 dp.thick_shell10 = thick_shell10(); 554 555 double rad_out = 0.0; 556 // Perform the computation, with all weight points 557 double sum = 0.0; 558 double norm = 0.0; 559 560 // Get the dispersion points for the radius 561 vector<WeightPoint> weights_rad; 562 rad_core0.get_weights(weights_rad); 563 564 // Get the dispersion points for the thick 1 565 vector<WeightPoint> weights_s1; 566 thick_shell1.get_weights(weights_s1); 567 568 // Get the dispersion points for the thick 2 569 vector<WeightPoint> weights_s2; 570 thick_shell2.get_weights(weights_s2); 571 572 // Get the dispersion points for the thick 3 573 vector<WeightPoint> weights_s3; 574 thick_shell3.get_weights(weights_s3); 575 576 // Get the dispersion points for the thick 4 577 vector<WeightPoint> weights_s4; 578 thick_shell4.get_weights(weights_s4); 579 // Get the dispersion points for the thick 5 580 vector<WeightPoint> weights_s5; 581 thick_shell5.get_weights(weights_s5); 582 583 // Get the dispersion points for the thick 6 584 vector<WeightPoint> weights_s6; 585 thick_shell6.get_weights(weights_s6); 586 587 // Get the dispersion points for the thick 7 588 vector<WeightPoint> weights_s7; 589 thick_shell7.get_weights(weights_s7); 590 591 // Get the dispersion points for the thick 8 592 vector<WeightPoint> weights_s8; 593 thick_shell8.get_weights(weights_s8); 594 // Get the dispersion points for the thick 9 595 vector<WeightPoint> weights_s9; 596 thick_shell9.get_weights(weights_s9); 597 598 // Get the dispersion points for the thick 10 599 vector<WeightPoint> weights_s10; 600 thick_shell10.get_weights(weights_s10); 601 602 603 // Loop over radius weight points 604 for(size_t i=0; i<weights_rad.size(); i++) { 605 dp.rad_core0 = weights_rad[i].value; 606 // Loop over radius weight points 607 for(size_t j=0; j<weights_s1.size(); j++) { 608 dp.thick_shell1 = weights_s1[j].value; 609 // Loop over radius weight points 610 for(size_t k=0; k<weights_s2.size(); k++) { 611 dp.thick_shell2 = weights_s2[k].value; 612 // Loop over radius weight points 613 for(size_t l=0; l<weights_s3.size(); l++) { 614 dp.thick_shell3 = weights_s3[l].value; 615 // Loop over radius weight points 616 for(size_t m=0; m<weights_s4.size(); m++) { 617 dp.thick_shell4 = weights_s4[m].value; 618 // Loop over radius weight points 619 for(size_t n=0; j<weights_s5.size(); n++) { 620 dp.thick_shell5 = weights_s5[n].value; 621 // Loop over radius weight points 622 for(size_t o=0; k<weights_s6.size(); o++) { 623 dp.thick_shell6 = weights_s6[o].value; 624 // Loop over radius weight points 625 for(size_t p=0; l<weights_s7.size(); p++) { 626 dp.thick_shell7 = weights_s7[p].value; 627 // Loop over radius weight points 628 for(size_t t=0; m<weights_s8.size(); t++) { 629 dp.thick_shell8 = weights_s8[t].value; 630 // Loop over radius weight points 631 for(size_t r=0; l<weights_s9.size(); r++) { 632 dp.thick_shell8 = weights_s9[r].value; 633 // Loop over radius weight points 634 for(size_t s=0; m<weights_s10.size(); s++) { 635 dp.thick_shell10 = weights_s10[s].value; 636 //Un-normalize FourShell by volume 637 sum += weights_rad[i].weight*weights_s1[j].weight*weights_s2[k].weight*weights_s3[l].weight*weights_s4[m].weight 638 *weights_s5[n].weight*weights_s6[o].weight*weights_s7[p].weight*weights_s8[t].weight 639 *weights_s9[r].weight*weights_s10[s].weight 640 * (dp.rad_core0+dp.thick_shell1+dp.thick_shell2+dp.thick_shell3+dp.thick_shell4+dp.thick_shell5 641 +dp.thick_shell6+dp.thick_shell7+dp.thick_shell8+dp.thick_shell9+dp.thick_shell10); 642 norm += weights_rad[i].weight*weights_s1[j].weight*weights_s2[k].weight*weights_s3[l].weight 643 *weights_s4[m].weight*weights_s5[n].weight*weights_s6[o].weight*weights_s7[p].weight 644 *weights_s8[t].weight*weights_s9[r].weight*weights_s10[s].weight; 645 } 646 } 647 } 648 } 649 } 650 } 651 } 652 } 653 } 654 } 655 } 656 657 if (norm != 0){ 658 //return the averaged value 659 rad_out = sum/norm;} 660 else{ 661 //return normal value 662 rad_out = dp.rad_core0+dp.thick_shell1+dp.thick_shell2+dp.thick_shell3+dp.thick_shell4 663 +dp.thick_shell5+dp.thick_shell6+dp.thick_shell7+dp.thick_shell8+dp.thick_shell9+dp.thick_shell10;} 664 return rad_out; 438 665 } -
sansmodels/src/python_wrapper/COnionModel.cpp
r67424cd rc637521 18 18 * 19 19 * WARNING: THIS FILE WAS GENERATED BY WRAPPERGENERATOR.PY 20 * DO NOT MODIFY THIS FILE, MODIFY onion.h20 * DO NOT MODIFY THIS FILE, MODIFY ../c_extensions/onion.h 21 21 * AND RE-RUN THE GENERATOR SCRIPT 22 22 * … … 33 33 #include <math.h> 34 34 #include <time.h> 35 36 } 37 35 38 #include "onion.h" 36 }37 38 #include "models.hh"39 39 #include "dispersion_visitor.hh" 40 40
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