Functions | |
| void | reportParratt (Parratt *par) |
Write the results to the file result.xml. | |
| void | xmlLayer (Parratt *par, xmlNodePtr layer, int i) |
| Add a layer to the XML structure for output. | |
| void reportParratt | ( | Parratt * | par | ) |
This function writes an XML file reporting the result of the fitting. It should be the same as the input file format, and could be parsed again as input. If not fitting then the </fit> section is skipped.
00026 { 00027 unsigned int i, j, k, r; 00028 xmlDocPtr doc; 00029 xmlNodePtr root; 00030 xmlNodePtr model; 00031 xmlNodePtr layer; 00032 xmlNodePtr repeat; 00033 xmlNodePtr value; 00034 xmlNodePtr output; 00035 xmlNodePtr fit; 00036 xmlDtdPtr dtd; 00037 unsigned char buf[20]; 00038 00039 /* 00040 * Output in format with indents for each child. 00041 */ 00042 xmlThrDefIndentTreeOutput(1); 00043 00044 /* 00045 * New document 00046 */ 00047 doc = xmlNewDoc((unsigned char*)"1.0"); 00048 if (doc == NULL ) error("XML document not alloc'd successfully"); 00049 00050 /* 00051 * <!DOCTYPE parratt SYSTEM "parratt.dtd"> 00052 */ 00053 dtd = xmlCreateIntSubset(doc, (unsigned char *)"parratt", \ 00054 NULL, \ 00055 (unsigned char *)"parratt.dtd"); 00056 00057 /*--------------------------------- 00058 * Root node : parratt 00059 */ 00060 00061 root = xmlNewDocNode(doc, NULL, (unsigned char*)"parratt", NULL); 00062 if (par->s.pntp == POLARIZED) 00063 xmlSetProp(root, (unsigned char*)"type", (unsigned char*)"polarized"); 00064 else 00065 xmlSetProp(root, (unsigned char*)"type", (unsigned char*)"parratt"); 00066 if (par->s.doit == 1) 00067 xmlSetProp(root, (unsigned char*)"do_fit", (unsigned char*)"yes"); 00068 else 00069 xmlSetProp(root, (unsigned char*)"do_fit", (unsigned char*)"no"); 00070 xmlDocSetRootElement(doc, root); 00071 00072 /*--------------------------------- 00073 * Output node 00074 */ 00075 output = xmlNewChild(root, NULL, (unsigned char*)"output", NULL); 00076 value = xmlNewTextChild(output, NULL, 00077 (unsigned char*)"reflectivity", 00078 (unsigned char*)par->s.refl); 00079 value = xmlNewTextChild(output, NULL, 00080 (unsigned char*)"profile", 00081 (unsigned char*)par->s.prof); 00082 for (k=0; k<20; k++) buf[k] = 0; 00083 sprintf((char *)buf,"%6.3f",par->s.qmin); 00084 value = xmlNewTextChild(output, NULL, 00085 (unsigned char*)"q_min", 00086 (unsigned char*)buf); 00087 for (k=0; k<20; k++) buf[k] = 0; 00088 sprintf((char *)buf,"%6.3f",par->s.qmax); 00089 value = xmlNewTextChild(output, NULL, 00090 (unsigned char*)"q_max", 00091 (unsigned char*)buf); 00092 for (k=0; k<20; k++) buf[k] = 0; 00093 sprintf((char *)buf,"%d",par->s.numq); 00094 value = xmlNewTextChild(output, NULL, 00095 (unsigned char*)"num_q", 00096 (unsigned char*)buf); 00097 for (k=0; k<20; k++) buf[k] = 0; 00098 sprintf((char *)buf,"%d",par->s.numz); 00099 value = xmlNewTextChild(output, NULL, 00100 (unsigned char*)"num_z", 00101 (unsigned char*)buf); 00102 00103 /*--------------------------------- 00104 * Fit node 00105 */ 00106 if (par->s.doit) 00107 { 00108 fit = xmlNewChild(root, NULL, (unsigned char*)"fit", NULL); 00109 if (par->s.pntp == POLARIZED) 00110 { 00111 value = xmlNewTextChild(fit, NULL, \ 00112 (unsigned char*)"data_up", \ 00113 (unsigned char*)par->d1.nam); 00114 value = xmlNewTextChild(fit, NULL, \ 00115 (unsigned char*)"data_down", \ 00116 (unsigned char*)par->d2.nam); 00117 } 00118 else 00119 { 00120 value = xmlNewTextChild(fit, NULL, \ 00121 (unsigned char*)"data", \ 00122 (unsigned char*)par->d1.nam); 00123 00124 } 00125 00126 if (par->d1.wgt == 0) 00127 value = xmlNewTextChild(fit, NULL, 00128 (unsigned char*)"weight", 00129 (unsigned char*)"WEIGHT_NONE"); 00130 else if (par->d1.wgt == 1) 00131 value = xmlNewTextChild(fit, NULL, 00132 (unsigned char*)"weight", 00133 (unsigned char*)"WEIGHT_R"); 00134 else if (par->d1.wgt == 2) 00135 value = xmlNewTextChild(fit, NULL, 00136 (unsigned char*)"weight", 00137 (unsigned char*)"WEIGHT_SQRT"); 00138 else if (par->d1.wgt == 3) 00139 value = xmlNewTextChild(fit, NULL, 00140 (unsigned char*)"weight", 00141 (unsigned char*)"WEIGHT_ERR"); 00142 if (fit_method.solv_type == &mdmin_main) 00143 { 00144 value = xmlNewTextChild(fit, NULL, 00145 (unsigned char*)"type", 00146 (unsigned char*)"MULTIDIM_MINIMIZAION"); 00147 if (fit_method.mdmin_type == 00148 gsl_multimin_fdfminimizer_conjugate_fr) 00149 { 00150 value = xmlNewTextChild(fit, NULL, 00151 (unsigned char*)"algo", 00152 (unsigned char*)"CONJUGATE_FR"); 00153 } 00154 else if (fit_method.mdmin_type == 00155 gsl_multimin_fdfminimizer_conjugate_pr) 00156 { 00157 value = xmlNewTextChild(fit, NULL, 00158 (unsigned char*)"algo", 00159 (unsigned char*)"CONJUGATE_PR"); 00160 } 00161 else if (fit_method.mdmin_type == 00162 gsl_multimin_fdfminimizer_vector_bfgs) 00163 { 00164 value = xmlNewTextChild(fit, NULL, 00165 (unsigned char*)"algo", 00166 (unsigned char*)"VECTOR_BFGS"); 00167 } 00168 else if (fit_method.mdmin_type == 00169 gsl_multimin_fdfminimizer_steepest_descent) 00170 { 00171 value = xmlNewTextChild(fit, NULL, 00172 (unsigned char*)"algo", 00173 (unsigned char*)"STEEP_DESC"); 00174 } 00175 } 00176 else if (fit_method.solv_type == &lstsq_main) 00177 { 00178 value = xmlNewTextChild(fit, NULL, 00179 (unsigned char*)"type", 00180 (unsigned char*)"LEAST_SQUARES"); 00181 if (fit_method.lstsq_type == 00182 gsl_multifit_fdfsolver_lmsder) 00183 { 00184 value = xmlNewTextChild(fit, NULL, 00185 (unsigned char*)"algo", 00186 (unsigned char*)"LMSDR"); 00187 } 00188 else if (fit_method.lstsq_type == 00189 gsl_multifit_fdfsolver_lmder) 00190 { 00191 value = xmlNewTextChild(fit, NULL, 00192 (unsigned char*)"algo", 00193 (unsigned char*)"LMDR"); 00194 } 00195 } 00196 else if (fit_method.solv_type == &siman_main) 00197 { 00198 value = xmlNewTextChild(fit, NULL, 00199 (unsigned char*)"type", 00200 (unsigned char*)"SIMULATED_ANNEAL"); 00201 value = xmlNewTextChild(fit, NULL, 00202 (unsigned char*)"algo", 00203 (unsigned char*)"SIMULATED_ANNEAL"); 00204 } 00205 } 00206 /*--------------------------------- 00207 * Model node 00208 */ 00209 model = xmlNewChild(root, NULL, (unsigned char*)"model", NULL); 00210 for (i=0; i<par->l.num; i++) 00211 { 00212 if (par->l.typ[i] == BULK) 00213 { 00214 layer = xmlNewChild(model, NULL, 00215 (unsigned char*)"bulk", NULL); 00216 xmlLayer(par, layer, i); 00217 } 00218 else if (par->l.typ[i] == SUBS) 00219 { 00220 layer = xmlNewChild(model, NULL, 00221 (unsigned char*)"substrate", NULL); 00222 xmlLayer(par, layer, i); 00223 } 00224 else if (par->l.typ[i] == REPT) 00225 { 00226 repeat = xmlNewChild(model, NULL, 00227 (unsigned char*)"repeat", NULL); 00228 /*------------------------------ 00229 * This bit is tricky. It should write out one 00230 * copy of a repeat unit. 00231 * 00232 * It starts by adding layers as children to the repeat 00233 * tag until the index arrives back a the start. 00234 * There are then k layers in the repeat unit. 00235 */ 00236 j = i; 00237 k = 0; 00238 do 00239 { 00240 layer = xmlNewChild(repeat, NULL, 00241 (unsigned char*)"layer", NULL); 00242 xmlLayer(par, layer, i); 00243 i += 1; 00244 k += 1; 00245 } while (par->l.idx[i] != par->l.idx[j]); 00246 /*------------------------------------- 00247 * Keep skiping forward in the index array 00248 * k spaces until the index array changes. 00249 * There are then r repeating units. 00250 */ 00251 r = 1; 00252 do 00253 { 00254 i += k; 00255 r += 1; 00256 } while (par->l.idx[i] == par->l.idx[j]) ; 00257 00258 for (k=0; k<20; k++) buf[k] = 0; 00259 sprintf((char *)buf,"%d",r); 00260 xmlSetProp(repeat, (unsigned char*)"num", buf); 00261 /*------------------------------------- 00262 * Back off one layer so that the loop works properly 00263 */ 00264 i -= 1; 00265 } 00266 else 00267 { 00268 layer = xmlNewChild(model, NULL, 00269 (unsigned char*)"layer", NULL); 00270 xmlLayer(par, layer, i); 00271 } 00272 } 00273 /* 00274 * 00275 */ 00276 for (k=0; k<20; k++) buf[k] = 0; 00277 sprintf((char *)buf,"%6.3f",par->m.par[1]); 00278 value = xmlNewTextChild(model, NULL, 00279 (unsigned char*)"coverg", 00280 (unsigned char*)buf); 00281 for (k=0; k<20; k++) buf[k] = 0; 00282 sprintf((char *)buf,"%d",par->m.fix[1]); 00283 xmlSetProp(value, (unsigned char*)"fix", buf); 00284 /* 00285 * 00286 */ 00287 for (k=0; k<20; k++) buf[k] = 0; 00288 sprintf((char *)buf,"%6.3f",par->m.par[0]); 00289 value = xmlNewTextChild(model, NULL, 00290 (unsigned char*)"backgd", 00291 (unsigned char*)buf); 00292 for (k=0; k<20; k++) buf[k] = 0; 00293 sprintf((char *)buf,"%d",par->m.fix[0]); 00294 xmlSetProp(value, (unsigned char*)"fix", buf); 00295 /* 00296 * 00297 */ 00298 for (k=0; k<20; k++) buf[k] = 0; 00299 sprintf((char *)buf,"%6.3f",par->g.rsn); 00300 value = xmlNewTextChild(model, NULL, 00301 (unsigned char*)"resoln", 00302 (unsigned char*)buf); 00303 if (par->g.rtp == CONSTANT) 00304 xmlSetProp(value, (unsigned char*)"type", (unsigned char*)"dq"); 00305 else 00306 xmlSetProp(value, (unsigned char*)"type", (unsigned char*)"dq/q"); 00307 /*------------------------------------------------ 00308 * Write to file. 00309 */ 00310 xmlSaveFormatFile("result.xml", doc, 1); 00311 00312 return; 00313 }
| void xmlLayer | ( | Parratt * | par, | |
| xmlNodePtr | layer, | |||
| int | i | |||
| ) |
This function handles wrint a single layer to the XML tree.
00316 { 00317 int j, k; 00318 unsigned char buf[20]; 00319 xmlNodePtr value; 00320 00321 value = xmlNewTextChild(layer, NULL, 00322 (unsigned char*)"name", 00323 (unsigned char*)par->l.nam[i]); 00324 j = par->l.idx[i]; 00325 00326 for (k=0; k<20; k++) buf[k] = 0; 00327 if (par->m.par[j+0] == 0) sprintf((char *)buf,"%s","n/a"); 00328 else sprintf((char *)buf,"%6.3f",par->m.par[j+0]); 00329 value = xmlNewTextChild(layer, NULL, 00330 (unsigned char*)"thik", 00331 (unsigned char*)buf); 00332 00333 for (k=0; k<20; k++) buf[k] = 0; 00334 sprintf((char *)buf,"%d",par->m.fix[j+0]); 00335 xmlSetProp(value, (unsigned char*)"fix", buf); 00336 00337 for (k=0; k<20; k++) buf[k] = 0; 00338 if (par->m.par[j+1] == 0) sprintf((char *)buf,"%s","n/a"); 00339 else sprintf((char *)buf,"%6.3f",par->m.par[j+1]); 00340 value = xmlNewTextChild(layer, NULL, 00341 (unsigned char*)"sigz", 00342 (unsigned char*)buf); 00343 00344 for (k=0; k<20; k++) buf[k] = 0; 00345 sprintf((char *)buf,"%d",par->m.fix[j+1]); 00346 xmlSetProp(value, (unsigned char*)"fix", buf); 00347 00348 for (k=0; k<20; k++) buf[k] = 0; 00349 sprintf((char *)buf,"%6.3f",par->m.par[j+2]); 00350 value = xmlNewTextChild(layer, NULL, 00351 (unsigned char*)"rsld", 00352 (unsigned char*)buf); 00353 00354 for (k=0; k<20; k++) buf[k] = 0; 00355 sprintf((char *)buf,"%d",par->m.fix[j+2]); 00356 xmlSetProp(value, (unsigned char*)"fix", buf); 00357 00358 if (par->m.par[j+3] != 0.0) 00359 { 00360 for (k=0; k<20; k++) buf[k] = 0; 00361 sprintf((char *)buf,"%6.3f",par->m.par[j+3]); 00362 value = xmlNewTextChild(layer, NULL, 00363 (unsigned char*)"isld", 00364 (unsigned char*)buf); 00365 00366 for (k=0; k<20; k++) buf[k] = 0; 00367 sprintf((char *)buf,"%d",par->m.fix[j+3]); 00368 xmlSetProp(value, (unsigned char*)"fix", buf); 00369 } 00370 if (par->m.par[j+4] != 0.0) 00371 { 00372 for (k=0; k<20; k++) buf[k] = 0; 00373 sprintf((char *)buf,"%6.3f",par->m.par[j+4]); 00374 value = xmlNewTextChild(layer, NULL, 00375 (unsigned char*)"rmag", 00376 (unsigned char*)buf); 00377 00378 for (k=0; k<20; k++) buf[k] = 0; 00379 sprintf((char *)buf,"%d",par->m.fix[j+4]); 00380 xmlSetProp(value, (unsigned char*)"fix", buf); 00381 } 00382 00383 if (par->m.par[j+5] != 0.0) 00384 { 00385 for (k=0; k<20; k++) buf[k] = 0; 00386 sprintf((char *)buf,"%6.3f",par->m.par[j+5]); 00387 value = xmlNewTextChild(layer, NULL, 00388 (unsigned char*)"imag", 00389 (unsigned char*)buf); 00390 00391 for (k=0; k<20; k++) buf[k] = 0; 00392 sprintf((char *)buf,"%d",par->m.fix[j+5]); 00393 xmlSetProp(value, (unsigned char*)"fix", buf); 00394 } 00395 00396 return; 00397 }
1.4.7