Rev 13325 | Go to most recent revision | Details | Compare with Previous | Last modification | View Log | RSS feed
| Rev | Author | Line No. | Line |
|---|---|---|---|
| 104 | bpr | 1 | // -*- coding: utf-8 -*- |
| 10 | reyssat | 2 | #include "chemeq.h" |
| 472 | georgesk | 3 | #include <cmath> |
| 4 | #include <cstdlib> |
||
| 10 | reyssat | 5 | |
| 6 | atome lesatomes[] ={ |
||
| 7 | {-1, "e"}, |
||
| 8 | {1, "H"}, |
||
| 9 | {2, "He"}, |
||
| 10 | {3, "Li"}, |
||
| 11 | {4, "Be"}, |
||
| 12 | {5, "B"}, |
||
| 13 | {6, "C"}, |
||
| 14 | {7, "N"}, |
||
| 15 | {8, "O"}, |
||
| 16 | {9, "F"}, |
||
| 17 | {10, "Ne"}, |
||
| 18 | {11, "Na"}, |
||
| 19 | {12, "Mg"}, |
||
| 20 | {13, "Al"}, |
||
| 21 | {14, "Si"}, |
||
| 22 | {15, "P"}, |
||
| 23 | {16, "S"}, |
||
| 24 | {17, "Cl"}, |
||
| 25 | {18, "Ar"}, |
||
| 26 | {19, "K"}, |
||
| 27 | {20, "Ca"}, |
||
| 28 | {21, "Sc"}, |
||
| 29 | {22, "Ti"}, |
||
| 30 | {23, "V"}, |
||
| 31 | {24, "Cr"}, |
||
| 32 | {25, "Mn"}, |
||
| 33 | {26, "Fe"}, |
||
| 34 | {27, "Co"}, |
||
| 35 | {28, "Ni"}, |
||
| 36 | {29, "Cu"}, |
||
| 37 | {30, "Zn"}, |
||
| 38 | {31, "Ga"}, |
||
| 39 | {32, "Ge"}, |
||
| 40 | {33, "As"}, |
||
| 41 | {34, "Se"}, |
||
| 42 | {35, "Br"}, |
||
| 43 | {36, "Kr"}, |
||
| 44 | {37, "Rb"}, |
||
| 45 | {38, "Sr"}, |
||
| 46 | {39, "Y"}, |
||
| 47 | {40, "Zr"}, |
||
| 48 | {41, "Nb"}, |
||
| 49 | {42, "Mo"}, |
||
| 50 | {43, "Tc"}, |
||
| 51 | {44, "Ru"}, |
||
| 52 | {45, "Rh"}, |
||
| 53 | {46, "Pd"}, |
||
| 54 | {47, "Ag"}, |
||
| 55 | {48, "Cd"}, |
||
| 56 | {49, "In"}, |
||
| 57 | {50, "Sn"}, |
||
| 58 | {51, "Sb"}, |
||
| 59 | {52, "Te"}, |
||
| 60 | {53, "I"}, |
||
| 61 | {54, "Xe"}, |
||
| 62 | {55, "Cs"}, |
||
| 63 | {56, "Ba"}, |
||
| 64 | {57, "La"}, |
||
| 65 | {58, "Ce"}, |
||
| 66 | {59, "Pr"}, |
||
| 67 | {60, "Nd"}, |
||
| 68 | {61, "Pm"}, |
||
| 69 | {62, "Sm"}, |
||
| 70 | {63, "Eu"}, |
||
| 71 | {64, "Gd"}, |
||
| 72 | {65, "Tb"}, |
||
| 73 | {66, "Dy"}, |
||
| 74 | {67, "Ho"}, |
||
| 75 | {68, "Er"}, |
||
| 76 | {69, "Tm"}, |
||
| 77 | {70, "Yb"}, |
||
| 78 | {71, "Lu"}, |
||
| 79 | {72, "Hf"}, |
||
| 80 | {73, "Ta"}, |
||
| 81 | {74, "W"}, |
||
| 82 | {75, "Re"}, |
||
| 83 | {76, "Os"}, |
||
| 84 | {77, "Ir"}, |
||
| 85 | {78, "Pt"}, |
||
| 86 | {79, "Au"}, |
||
| 87 | {80, "Hg"}, |
||
| 88 | {81, "Tl"}, |
||
| 89 | {82, "Pb"}, |
||
| 90 | {83, "Bi"}, |
||
| 91 | {84, "Po"}, |
||
| 92 | {85, "At"}, |
||
| 93 | {86, "Rn"}, |
||
| 94 | {87, "Fr"}, |
||
| 95 | {88, "Ra"}, |
||
| 96 | {89, "Ac"}, |
||
| 97 | {90, "Th"}, |
||
| 98 | {91, "Pa"}, |
||
| 99 | {92, "U"}, |
||
| 100 | {93, "Np"}, |
||
| 101 | {94, "Pu"}, |
||
| 102 | {95, "Am"}, |
||
| 103 | {96, "Cm"}, |
||
| 104 | {97, "Bk"}, |
||
| 105 | {98, "Cf"}, |
||
| 106 | {99, "Es"}, |
||
| 107 | {100, "Fm"}, |
||
| 108 | {101, "Md"}, |
||
| 109 | {102, "No"}, |
||
| 110 | {103, "Lr"}, |
||
| 111 | {104, "Rf"}, |
||
| 112 | {105, "Db"}, |
||
| 113 | {106, "Sg"}, |
||
| 114 | {107, "Bh"}, |
||
| 115 | {108, "Hs"}, |
||
| 116 | {109, "Mt"}, |
||
| 17747 | georgesk | 117 | {110, "Ds"}, |
| 118 | {111, "Rg"}, |
||
| 119 | {112, "Cn"}, |
||
| 120 | {113, "Nh"}, |
||
| 121 | {114, "Fl"}, |
||
| 122 | {115, "Mc"}, |
||
| 123 | {116, "Lv"}, |
||
| 124 | {117, "Ts"}, |
||
| 125 | {118, "Og"}, |
||
| 10 | reyssat | 126 | {0,"fin"} |
| 127 | }; |
||
| 128 | |||
| 129 | std::ostream & Compteur::operator << (std::ostream & o)const{ |
||
| 130 | const_iterator i=begin(); |
||
| 131 | while (i != end()){ |
||
| 132 | o << i->first << " : " << i->second; |
||
| 133 | if (++i != end()) o << " "; |
||
| 134 | } |
||
| 135 | return o; |
||
| 136 | } |
||
| 137 | |||
| 138 | std::ostream & operator << (std::ostream & o, const Compteur & c){ |
||
| 139 | return c.operator << (o); |
||
| 140 | } |
||
| 141 | |||
| 142 | double AtomeListe::weight(fraction mult)const{ |
||
| 13325 | georgesk | 143 | // const AtomeListe * al; |
| 10 | reyssat | 144 | double w=0.0; |
| 104 | bpr | 145 | if(Zed!=0 && Zed!=-1 ){ /* cas où ce n'est pas un groupe ou un électron */ |
| 10 | reyssat | 146 | w=mendelweight(symb)*nb*mult.i/mult.d; |
| 147 | } |
||
| 148 | else if (Zed==0){ /* cas d'un groupe */ |
||
| 149 | if (group) w+=group->weight(mult*nb); |
||
| 150 | } |
||
| 151 | if (suiv) w+=suiv->weight(mult); |
||
| 152 | return w; |
||
| 153 | } |
||
| 154 | |||
| 155 | void AtomeListe::compte(Compteur &c, fraction mult)const{ |
||
| 13325 | georgesk | 156 | // const AtomeListe * al; |
| 104 | bpr | 157 | if(Zed!=0 && Zed!=-1 ){ /* cas où ce n'est pas un groupe ou un électron */ |
| 10 | reyssat | 158 | std::string key(symb); |
| 159 | c[key] +=1.0*nb*mult.i/mult.d; |
||
| 160 | } |
||
| 161 | else if (Zed==0){ /* cas d'un groupe */ |
||
| 162 | if (group) group->compte(c,mult*nb); |
||
| 163 | } |
||
| 164 | if (suiv) suiv->compte(c,mult); |
||
| 165 | } |
||
| 166 | |||
| 167 | void AtomeListe::numerote(int n){ |
||
| 104 | bpr | 168 | if(Zed!=0){ /* cas où ce n'est pas un groupe */ |
| 10 | reyssat | 169 | no = n; |
| 170 | } |
||
| 171 | else if (Zed==0){ /* cas d'un groupe */ |
||
| 172 | no = n; |
||
| 173 | if (group) group->numerote(); |
||
| 174 | } |
||
| 175 | if (suiv) suiv->numerote(n+1); |
||
| 176 | } |
||
| 177 | |||
| 178 | AtomeListe * AtomeListe::triage(AtomeListe * al){ |
||
| 179 | AtomeListe * al1; |
||
| 104 | bpr | 180 | if(al->Z()!=0){ /* cas où ce n'est pas un groupe */ |
| 10 | reyssat | 181 | if (al->suiv){ |
| 182 | al->suiv = triage(al->suiv); |
||
| 183 | } |
||
| 184 | while (al->suiv && al->suiv->Zed!=0 && |
||
| 17747 | georgesk | 185 | strcmp(al->symbole(), al->suiv->symbole()) > 0){ |
| 10 | reyssat | 186 | al1=al; al=al->suiv; al1->suiv=al->suiv; al->suiv=triage(al1); |
| 187 | } |
||
| 188 | } |
||
| 189 | else{ /* cas d'un groupe */ |
||
| 190 | if (al->groupe()) al->groupe(triage(al->groupe())); |
||
| 191 | } |
||
| 192 | return al; |
||
| 193 | } |
||
| 194 | |||
| 820 | georgesk | 195 | bool AtomeListe::isEqual(const AtomeListe & a2) const { |
| 10 | reyssat | 196 | std::stringstream s1, s2; |
| 820 | georgesk | 197 | printnorm(s1); |
| 10 | reyssat | 198 | a2.printnorm(s2); |
| 104 | bpr | 199 | return s1.str() == s2.str(); |
| 10 | reyssat | 200 | } |
| 201 | |||
| 202 | void AtomeListe::printcount(std::ostream & o, const fraction& n, int multiple=1) const{ |
||
| 104 | bpr | 203 | if(Zed!=0){ /* cas où ce n'est pas un groupe */ |
| 10 | reyssat | 204 | o << symb; |
| 205 | o << ':' << n << '*' << multiple*nb; |
||
| 206 | } |
||
| 207 | else{ /* cas d'un groupe */ |
||
| 208 | if (group) group->printcount(o,n,nb); |
||
| 209 | } |
||
| 210 | if (suiv) {o << ' '; suiv->printcount(o,n,multiple);} |
||
| 211 | } |
||
| 212 | |||
| 213 | void AtomeListe::printnorm(std::ostream & o) const{ |
||
| 214 | if (sqbr) o << "["; |
||
| 104 | bpr | 215 | if(Zed!=0){ /* cas où ce n'est pas un groupe */ |
| 10 | reyssat | 216 | o << symb; |
| 217 | if (nb!=1) o << nb; |
||
| 218 | } |
||
| 219 | else{ /* cas d'un groupe */ |
||
| 220 | o << "("; |
||
| 221 | if (group) group->printnorm(o); |
||
| 222 | o << ")" << nb; |
||
| 223 | } |
||
| 224 | if (suiv) suiv->printnorm(o); |
||
| 225 | if (sqbr) o << "]"; |
||
| 226 | } |
||
| 227 | |||
| 228 | std::ostream & operator << (std::ostream & o, const AtomeListe & l){ |
||
| 229 | int n; |
||
| 230 | const AtomeListe * al; |
||
| 231 | if (l.sq()) o << "["; |
||
| 232 | if(l.Z()>0 || l.Z()<-1){ |
||
| 7222 | georgesk | 233 | o << "\\mathrm{" << l.symbole() << "}"; |
| 10 | reyssat | 234 | } |
| 104 | bpr | 235 | else if (l.Z()==-1){ // cas de l'électron |
| 7222 | georgesk | 236 | o << "\\mathrm{e}"; |
| 10 | reyssat | 237 | } |
| 104 | bpr | 238 | else{ // cas des groupes parenthésés |
| 10 | reyssat | 239 | o << "("; |
| 240 | if((al=l.groupe())) o << *al; |
||
| 241 | o << ")"; |
||
| 242 | } |
||
| 243 | if((n=l.getmolecularite())>1) o << "_{" << n << "}"; |
||
| 244 | if((al=l.suivant())) o << *al; |
||
| 245 | if (l.sq()) o << "]"; |
||
| 246 | return o; |
||
| 247 | } |
||
| 248 | |||
| 12963 | georgesk | 249 | // from the header file: |
| 250 | // typedef enum { aqueous, aqueous_explicit, gas, liquid, sol } moltype; |
||
| 251 | const char* moltypeStr[] = { "", "(aq)", "(g)", "(l)", "(s)" }; |
||
| 10 | reyssat | 252 | |
| 253 | const std::string Molec::signature()const{ |
||
| 254 | std::ostringstream o; |
||
| 255 | o << liste(); |
||
| 256 | if (charge()){ |
||
| 257 | o << "^{"; |
||
| 258 | if(fabs(1.0*charge())!=1) o << fabs(1.0*charge()); |
||
| 259 | if(charge()>0) o << "+}"; else o << "-}"; |
||
| 260 | } |
||
| 261 | if (t != aqueous) o << moltypeStr[t]; |
||
| 262 | return std::string (o.str()); |
||
| 263 | } |
||
| 264 | |||
| 265 | bool Molec::printcount(std::ostream & o, bool first) const{ |
||
| 266 | if (!first) o << ", "; |
||
| 267 | first=false; |
||
| 268 | printnorm(o); |
||
| 269 | o << '|'; |
||
| 270 | al-> printcount(o,nb); |
||
| 271 | return first; |
||
| 272 | } |
||
| 273 | |||
| 274 | bool Molec::printelec(std::ostream & o, bool first) const{ |
||
| 275 | if (!first) o << ", "; |
||
| 276 | first=false; |
||
| 277 | printnorm(o); |
||
| 278 | o << '|'; |
||
| 279 | o << nb << '*' << ch; |
||
| 280 | return first; |
||
| 281 | } |
||
| 282 | |||
| 283 | bool Molec::printspecies(std::ostream & o, bool first) const{ |
||
| 284 | if (!first) o << ", "; |
||
| 285 | first=false; |
||
| 286 | printnorm(o); |
||
| 287 | return first; |
||
| 288 | } |
||
| 289 | |||
| 17747 | georgesk | 290 | void Molec::delete_aq(){ |
| 291 | // retire les attributs aqueux |
||
| 292 | if (t==aqueous_explicit) t=aqueous; |
||
| 293 | } |
||
| 294 | |||
| 10 | reyssat | 295 | void Molec::printnorm(std::ostream & o)const{ |
| 296 | if (nb!=1) o << nb << " "; |
||
| 297 | al-> printnorm(o); |
||
| 298 | if (ch) { |
||
| 299 | o << "^"; |
||
| 300 | if(fabs(1.0*ch)!=1) o << fabs(1.0*ch); |
||
| 301 | if(ch>0) o << "+"; else o << "-"; |
||
| 302 | } |
||
| 12963 | georgesk | 303 | // the aqueous type is the default, so: no _(aq) |
| 304 | // to have this suffix, on must make the type to aqueous_explicit |
||
| 305 | if (!iswater() && !iselectron() && t != aqueous) o << "_" << moltypeStr[t]; |
||
| 10 | reyssat | 306 | } |
| 307 | |||
| 308 | void Molec::coeff( fraction f){ |
||
| 309 | nb.i *= f.i; |
||
| 310 | nb.d *= f.d; |
||
| 311 | nb.simplifie(); |
||
| 312 | } |
||
| 313 | |||
| 104 | bpr | 314 | bool Molec::printNernst(std::ostream & o, const char * prefix){ |
| 10 | reyssat | 315 | switch(t){ |
| 13325 | georgesk | 316 | case sol : |
| 317 | case liquid: |
||
| 318 | return 0; |
||
| 10 | reyssat | 319 | case aqueous : |
| 13325 | georgesk | 320 | case aqueous_explicit: |
| 10 | reyssat | 321 | if (iswater() || iselectron()) return 0; |
| 322 | o << prefix << "[" << *al; |
||
| 323 | if (ch){ |
||
| 324 | o << "^{"; |
||
| 325 | if(fabs(1.0*ch)!=1) o << fabs(1.0*ch); |
||
| 326 | if(ch>0) o << "+}"; else o << "-}"; |
||
| 327 | } |
||
| 328 | if (t != aqueous) o << "_{" << moltypeStr[t] << "}"; |
||
| 329 | o <<"]"; |
||
| 330 | if (nb!=1) { |
||
| 331 | o << "^{"; |
||
| 332 | printNombre(o); |
||
| 333 | o << "}"; |
||
| 334 | } |
||
| 335 | return 1; |
||
| 336 | case gas : |
||
| 337 | o << prefix << "P_{" << *al << "}"; |
||
| 338 | if (nb!=1) { |
||
| 339 | o << "^{"; |
||
| 340 | printNombre(o); |
||
| 341 | o << "}"; |
||
| 342 | } |
||
| 343 | return 1; |
||
| 344 | } |
||
| 13325 | georgesk | 345 | return 0; |
| 10 | reyssat | 346 | } |
| 347 | |||
| 472 | georgesk | 348 | bool Molec::printNernstWIMS(std::ostream & o, bool wantedlatex){ |
| 349 | if (iswater() || iselectron()) { |
||
| 350 | return false; |
||
| 351 | } |
||
| 352 | switch(t){ |
||
| 13325 | georgesk | 353 | case sol : |
| 354 | case liquid : |
||
| 355 | { |
||
| 356 | return false; |
||
| 357 | } |
||
| 472 | georgesk | 358 | case aqueous : |
| 13325 | georgesk | 359 | case aqueous_explicit : |
| 472 | georgesk | 360 | if(wantedlatex){ |
| 361 | o << "[" << *al; |
||
| 362 | }else{ |
||
| 363 | o << "["; al->printnorm(o); |
||
| 364 | } |
||
| 365 | if (ch){ |
||
| 366 | if(wantedlatex){ |
||
| 367 | o << "^{"; |
||
| 368 | }else{ |
||
| 369 | o << "^"; |
||
| 370 | } |
||
| 371 | if(fabs(1.0*ch)!=1) o << fabs(1.0*ch); |
||
| 372 | if(wantedlatex){ |
||
| 373 | if(ch>0) o << "+}"; else o << "-}"; |
||
| 374 | }else{ |
||
| 375 | if(ch>0) o << "+"; else o << "-"; |
||
| 376 | } |
||
| 377 | } |
||
| 378 | o <<"]"; |
||
| 379 | if (nb!=1) { |
||
| 380 | if(wantedlatex){ |
||
| 381 | o << "^{"; |
||
| 382 | if (nb.d==1){ |
||
| 383 | o << nb.i ; |
||
| 384 | } |
||
| 385 | else { |
||
| 386 | o << "\\frac{" << nb.i << "}{" << nb.d << "}"; |
||
| 387 | } |
||
| 388 | o << "}"; |
||
| 389 | }else{ |
||
| 390 | o << "^" << nb; |
||
| 391 | } |
||
| 392 | } |
||
| 393 | return true; |
||
| 394 | case gas : |
||
| 395 | if(wantedlatex){ |
||
| 396 | o << "P_{" << *al << "}"; |
||
| 397 | }else{ |
||
| 398 | o << "P_"; al->printnorm(o); |
||
| 399 | } |
||
| 400 | if (nb!=1) { |
||
| 401 | if(wantedlatex){ |
||
| 402 | o << "^{"; |
||
| 403 | if (nb.d==1){ |
||
| 404 | o << nb.i ; |
||
| 405 | } |
||
| 406 | else { |
||
| 407 | o << "\\frac{" << nb.i << "}{" << nb.d << "}"; |
||
| 408 | } |
||
| 409 | o << "}"; |
||
| 410 | }else{ |
||
| 411 | o << "^" << nb; |
||
| 412 | } |
||
| 413 | } |
||
| 414 | return true; |
||
| 415 | } |
||
| 416 | return false; |
||
| 417 | } |
||
| 418 | |||
| 10 | reyssat | 419 | bool Molec::iswater()const{ |
| 420 | if (t != aqueous) return 0; |
||
| 7222 | georgesk | 421 | if (signature()==std::string("\\mathrm{H}_{2}\\mathrm{O}") || |
| 422 | signature()==std::string("\\mathrm{O}\\mathrm{H}_{2}")) return 1; |
||
| 10 | reyssat | 423 | else return 0; |
| 424 | } |
||
| 425 | |||
| 426 | bool Molec::iselectron()const{ |
||
| 7222 | georgesk | 427 | return (signature()==std::string("\\mathrm{e}^{-}")); |
| 10 | reyssat | 428 | } |
| 429 | |||
| 430 | fraction Molec::nbelectron()const{ |
||
| 431 | if (iselectron()) return nb; |
||
| 432 | else return fraction(0); |
||
| 433 | } |
||
| 434 | |||
| 104 | bpr | 435 | void Molec::add(fraction f){ |
| 436 | nb = nb+f; |
||
| 437 | } |
||
| 438 | |||
| 439 | void Molec::sub(fraction f){ |
||
| 440 | nb = nb-f; |
||
| 441 | } |
||
| 442 | |||
| 10 | reyssat | 443 | void Molec::printNombre(std::ostream & o)const{ |
| 444 | if (nb.d==1){ |
||
| 445 | o << nb.i << "\\,"; |
||
| 446 | } |
||
| 447 | else { |
||
| 448 | o << "\\frac{" << nb.i << "}{" << nb.d << "}\\,"; |
||
| 449 | } |
||
| 450 | } |
||
| 451 | |||
| 452 | std::ostream & operator << (std::ostream & o, const Molec & m){ |
||
| 453 | if (m.nombre() != 1) m.printNombre(o); |
||
| 454 | o << m.liste(); |
||
| 455 | if (m.charge()){ |
||
| 456 | o << "^{"; |
||
| 457 | if(fabs(1.0*m.charge())!=1) o << fabs(1.0*m.charge()); |
||
| 458 | if(m.charge()>0) o << "+}"; else o << "-}"; |
||
| 459 | } |
||
| 7222 | georgesk | 460 | if (m.typage() != aqueous && ! m.iselectron()) o << "_{" << moltypeStr[m.typage()] << "}"; |
| 10 | reyssat | 461 | return o; |
| 462 | } |
||
| 463 | |||
| 104 | bpr | 464 | int Membre::findMol(const Molec * m){ |
| 465 | // returns the index of a molecule with the same atomlist if any |
||
| 466 | // else returns -1. |
||
| 467 | int result=-1; |
||
| 13325 | georgesk | 468 | for(unsigned int i=0; i<size(); i++){ |
| 104 | bpr | 469 | if ((*this)[i]->eqMol(m)) result=i; |
| 470 | } |
||
| 471 | return result; |
||
| 472 | } |
||
| 473 | |||
| 474 | void Membre::addMol(const Molec * m){ |
||
| 475 | int i = findMol(m); |
||
| 476 | if (i < 0){ |
||
| 477 | push_back(new Molec(*m)); |
||
| 478 | } else { |
||
| 479 | (*this)[i]->add(m->nombre()); |
||
| 480 | } |
||
| 481 | } |
||
| 482 | |||
| 483 | void Membre::addMembre(const Membre * m){ |
||
| 13325 | georgesk | 484 | for(unsigned int i=0; i<m->size(); i++){ |
| 104 | bpr | 485 | addMol((*m)[i]); |
| 486 | } |
||
| 487 | } |
||
| 488 | |||
| 489 | void Membre::eraseNull(){ |
||
| 490 | Membre m(*this); |
||
| 491 | clear(); |
||
| 13325 | georgesk | 492 | for(unsigned int i=0; i < m.size();i++){ |
| 104 | bpr | 493 | if (m[i]->nombre().i>0) push_back(m[i]); |
| 494 | } |
||
| 495 | } |
||
| 496 | |||
| 10 | reyssat | 497 | void Membre::compte(Compteur & c)const{ |
| 13325 | georgesk | 498 | for(unsigned int i =0; i < size(); i++){ |
| 10 | reyssat | 499 | operator [] (i)->compte(c); |
| 500 | } |
||
| 501 | } |
||
| 502 | |||
| 503 | void Membre::numerote(){ |
||
| 13325 | georgesk | 504 | for (unsigned int i=0; i < size(); i++){ |
| 10 | reyssat | 505 | operator [](i)->numero(i); |
| 506 | operator [](i)->liste().numerote(); |
||
| 507 | } |
||
| 508 | } |
||
| 509 | |||
| 17747 | georgesk | 510 | void Membre::delete_aq(){ |
| 511 | // retire les attributs aqueux |
||
| 512 | for (unsigned int i=0; i < size(); i++){ |
||
| 513 | operator [](i)->delete_aq(); |
||
| 514 | } |
||
| 515 | } |
||
| 516 | |||
| 10 | reyssat | 517 | void Membre::triage(){ |
| 13325 | georgesk | 518 | unsigned int i,j; |
| 10 | reyssat | 519 | for (i=0; i < size(); i++){ |
| 520 | operator [](i)->triage(); |
||
| 521 | } |
||
| 522 | for (i=0; i < size(); i++){ |
||
| 523 | for (j=i+1; j < size(); j++){ |
||
| 524 | if (operator [](i)->signature() > operator [](j)->signature()){ |
||
| 525 | Molec * m = operator [](i); |
||
| 526 | operator [](i) = operator [](j); |
||
| 527 | operator [](j) = m; |
||
| 528 | } |
||
| 529 | } |
||
| 530 | } |
||
| 531 | } |
||
| 532 | |||
| 533 | void Membre::printcount(std::ostream & o) const{ |
||
| 534 | bool first=true; |
||
| 13325 | georgesk | 535 | for(unsigned int i=0; i < size(); i++){ |
| 10 | reyssat | 536 | first=operator[](i)->printcount(o,first); |
| 537 | } |
||
| 538 | } |
||
| 539 | |||
| 540 | void Membre::printelec(std::ostream & o) const{ |
||
| 541 | bool first=true; |
||
| 13325 | georgesk | 542 | for(unsigned int i=0; i < size(); i++){ |
| 10 | reyssat | 543 | first=operator[](i)->printelec(o,first); |
| 544 | } |
||
| 545 | } |
||
| 546 | |||
| 547 | void Membre::printspecies(std::ostream & o) const{ |
||
| 548 | bool first=true; |
||
| 13325 | georgesk | 549 | for(unsigned int i=0; i < size(); i++){ |
| 10 | reyssat | 550 | first=operator[](i)->printspecies(o,first); |
| 551 | } |
||
| 552 | } |
||
| 553 | |||
| 554 | void Membre::printnorm(std::ostream & o) const{ |
||
| 13325 | georgesk | 555 | for(unsigned int i=0; i < size(); i++){ |
| 10 | reyssat | 556 | operator[](i)->printnorm(o); |
| 557 | if (i < size()-1) o << " + "; |
||
| 558 | } |
||
| 559 | } |
||
| 560 | |||
| 561 | void Membre::printweight(std::ostream & o) const{ |
||
| 13325 | georgesk | 562 | for(unsigned int i=0; i < size(); i++){ |
| 10 | reyssat | 563 | o << operator[](i)->weight(); |
| 564 | if (i < size()-1) o << " "; |
||
| 565 | } |
||
| 566 | } |
||
| 567 | |||
| 568 | void Membre::coeff( fraction f){ |
||
| 13325 | georgesk | 569 | for (unsigned int i=0; i<size(); i++) operator[](i)->coeff(f); |
| 10 | reyssat | 570 | } |
| 571 | |||
| 572 | int Membre::printableNernst(){ |
||
| 573 | int result=0; |
||
| 13325 | georgesk | 574 | for (unsigned int i=0; i<size(); i++) { |
| 10 | reyssat | 575 | if (operator[](i)->typage() != sol && |
| 576 | !operator[](i)->iswater() && |
||
| 577 | !operator[](i)->iselectron()) result =1; |
||
| 578 | } |
||
| 579 | return result; |
||
| 580 | } |
||
| 581 | |||
| 582 | bool Membre::redox()const{ |
||
| 13325 | georgesk | 583 | for (unsigned int i=0; i<size(); i++){ |
| 104 | bpr | 584 | if ((*this)[i]->iselectron()) /* c'est un électron */ return 1; |
| 10 | reyssat | 585 | } |
| 586 | return 0; |
||
| 587 | } |
||
| 588 | |||
| 589 | fraction Membre::nbelectron()const{ |
||
| 590 | fraction result(0); |
||
| 591 | |||
| 13325 | georgesk | 592 | for(unsigned int i = 0; i<size(); i++) result=result+(*this)[i]->nbelectron(); |
| 10 | reyssat | 593 | return result; |
| 594 | } |
||
| 595 | |||
| 596 | void Membre::printNernst(std::ostream & o){ |
||
| 597 | bool printed = 0; |
||
| 104 | bpr | 598 | const char * prefix=""; |
| 13325 | georgesk | 599 | for (unsigned int i=0; i<size(); i++) { |
| 10 | reyssat | 600 | if (i>0) prefix="\\,"; |
| 601 | if (operator[](i)->printNernst(o, prefix)){ |
||
| 602 | printed = 1; |
||
| 603 | } |
||
| 604 | } |
||
| 605 | if (!printed) o << "1"; |
||
| 606 | } |
||
| 607 | |||
| 472 | georgesk | 608 | void Membre::printNernstWIMS(std::ostream & o, bool wantedlatex){ |
| 609 | bool printed = false; |
||
| 610 | bool addcomma = false; |
||
| 13325 | georgesk | 611 | for (unsigned int i=0; i<size(); i++) { |
| 472 | georgesk | 612 | std::ostringstream w; |
| 613 | if (operator[](i)->printNernstWIMS(w,wantedlatex)){ |
||
| 614 | if (addcomma) o << ", "; |
||
| 615 | o << w.str(); |
||
| 616 | printed = true; |
||
| 617 | addcomma = true; |
||
| 618 | } else { |
||
| 619 | addcomma = false; |
||
| 620 | } |
||
| 621 | } |
||
| 622 | if (!printed) o << "1"; |
||
| 623 | } |
||
| 624 | |||
| 10 | reyssat | 625 | std::ostream & operator << (std::ostream & o, const Membre & m){ |
| 13325 | georgesk | 626 | for(unsigned int i=0; i < m.size()-1; i++){ |
| 10 | reyssat | 627 | o << *m[i] << "\\,+\\,"; |
| 628 | } |
||
| 629 | o << *m[m.size()-1]; |
||
| 630 | return o; |
||
| 631 | } |
||
| 632 | |||
| 633 | Membre operator & (Membre & m1, Membre & m2){ |
||
| 634 | Membre result; |
||
| 820 | georgesk | 635 | //result.printnorm(std::cout); |
| 10 | reyssat | 636 | fraction min(1); |
| 637 | for(Membre::iterator i = m1.begin(); i < m1.end(); i++){ |
||
| 638 | for(Membre::iterator j = m2.begin(); j < m2.end(); j++){ |
||
| 820 | georgesk | 639 | if ((*i)->eqMol(*j)){ |
| 10 | reyssat | 640 | Molec *m = new Molec(**i); |
| 641 | if ((*i)->nb > (*j)->nb){ |
||
| 642 | min=(*j)->nb; |
||
| 643 | }else{ |
||
| 644 | min=(*i)->nb; |
||
| 645 | } |
||
| 646 | m->nb=min; |
||
| 647 | result.push_back(m); |
||
| 648 | } |
||
| 649 | } |
||
| 650 | } |
||
| 651 | return result; |
||
| 652 | } |
||
| 653 | |||
| 654 | Membre operator - (Membre & m1, Membre & m2){ |
||
| 655 | Membre result; |
||
| 656 | fraction diff(1); |
||
| 657 | for(Membre::iterator i = m1.begin(); i < m1.end(); i++){ |
||
| 658 | Molec *m = new Molec(**i); |
||
| 659 | for(Membre::iterator j = m2.begin(); j < m2.end(); j++){ |
||
| 820 | georgesk | 660 | if ((*i)->eqMol(*j)){ |
| 10 | reyssat | 661 | diff=(*i)->nb - (*j)->nb; |
| 662 | m->nb=diff; |
||
| 663 | } |
||
| 664 | } |
||
| 665 | result.push_back(m); |
||
| 666 | } |
||
| 667 | return result; |
||
| 668 | } |
||
| 669 | |||
| 104 | bpr | 670 | bool Chemeq::valdefined()const{ |
| 671 | return val > MINVAL; |
||
| 672 | } |
||
| 673 | |||
| 674 | void Chemeq::addChemeq(const Chemeq * c){ |
||
| 675 | if (valdefined() && c->valdefined()){ |
||
| 676 | long double e1=enthalpy(), e2=c->enthalpy(); |
||
| 677 | fraction n1=nbelectron(), n2=c->nbelectron(); |
||
| 678 | long double e = e1+e2; |
||
| 679 | fraction n=n1+n2; |
||
| 472 | georgesk | 680 | if (n.i==0) val=exp(-e/R/T0); |
| 104 | bpr | 681 | else val=-e*n.d/n.i/Faraday; |
| 682 | } else { |
||
| 683 | val=MINVAL; |
||
| 684 | } |
||
| 685 | gauche->addMembre(c->gauche); |
||
| 686 | droit->addMembre(c->droit); |
||
| 687 | simplifie(true); |
||
| 688 | } |
||
| 689 | |||
| 690 | void Chemeq::subChemeq(const Chemeq * c){ |
||
| 691 | if (valdefined() && c->valdefined()){ |
||
| 692 | long double e1=enthalpy(), e2=c->enthalpy(); |
||
| 693 | fraction n1=nbelectron(), n2=c->nbelectron(); |
||
| 694 | long double e = e1-e2; |
||
| 695 | fraction n=n1-n2; |
||
| 696 | if (n.i==0) { |
||
| 472 | georgesk | 697 | val=exp(-e/R/T0); |
| 104 | bpr | 698 | } else{ |
| 699 | val=-e*n.d/n.i/Faraday; |
||
| 700 | } |
||
| 701 | } else { |
||
| 702 | val=MINVAL; |
||
| 703 | } |
||
| 704 | gauche->addMembre(c->droit); |
||
| 705 | droit->addMembre(c->gauche); |
||
| 706 | simplifie(true); |
||
| 707 | } |
||
| 708 | |||
| 709 | long double Chemeq::enthalpy() const{ |
||
| 710 | fraction n=nbelectron(); |
||
| 711 | if (redox()){ |
||
| 712 | return -val*n.i/n.d*Faraday; |
||
| 713 | } else { |
||
| 472 | georgesk | 714 | return -R*T0*log(val); |
| 104 | bpr | 715 | } |
| 716 | } |
||
| 717 | |||
| 718 | void Chemeq::simplifie(bool tri=false){ |
||
| 719 | Membre communs(*gauche & *droit); |
||
| 720 | if (communs.size()>0){ |
||
| 721 | Membre * g, *d; |
||
| 722 | g= new Membre(*gauche - communs); |
||
| 723 | d= new Membre(*droit - communs); |
||
| 724 | delete gauche; |
||
| 725 | delete droit; |
||
| 726 | gauche=g; |
||
| 727 | droit =d; |
||
| 728 | } |
||
| 729 | gauche->eraseNull(); |
||
| 730 | droit->eraseNull(); |
||
| 731 | if (tri){ |
||
| 732 | numerote(); |
||
| 733 | triage(); |
||
| 734 | } |
||
| 735 | } |
||
| 736 | |||
| 10 | reyssat | 737 | void Chemeq::printnorm(std::ostream & o){ |
| 738 | gauche->printnorm(o); |
||
| 739 | o << " -> "; |
||
| 740 | droit->printnorm(o); |
||
| 104 | bpr | 741 | if (val>MINVAL){ |
| 10 | reyssat | 742 | o << " ("; |
| 743 | if (cste!=std::string("")) o << cste << " = "; |
||
| 744 | o << val; |
||
| 745 | if (redox()) o << " V"; |
||
| 746 | o << ")"; |
||
| 747 | } |
||
| 748 | } |
||
| 749 | |||
| 750 | void Chemeq::printcount(std::ostream & o) const { |
||
| 751 | gauche->printcount(o); |
||
| 752 | o << "; "; |
||
| 753 | droit->printcount(o); |
||
| 754 | } |
||
| 755 | |||
| 756 | void Chemeq::printelec(std::ostream & o) const { |
||
| 757 | gauche->printelec(o); |
||
| 758 | o << "; "; |
||
| 759 | droit->printelec(o); |
||
| 760 | } |
||
| 761 | |||
| 762 | void Chemeq::printspecies(std::ostream & o) const { |
||
| 763 | gauche->printspecies(o); |
||
| 764 | o << "; "; |
||
| 765 | droit->printspecies(o); |
||
| 766 | } |
||
| 767 | |||
| 768 | void Chemeq::printweight(std::ostream & o) const{ |
||
| 769 | gauche->printweight(o); |
||
| 770 | o << " "; |
||
| 771 | droit->printweight(o); |
||
| 772 | } |
||
| 773 | |||
| 774 | std::string Chemeq::equilibre(){ |
||
| 775 | std::ostringstream s; |
||
| 776 | Compteur cpg, cpd; |
||
| 777 | gauche->compte(cpg); |
||
| 778 | droit->compte(cpd); |
||
| 779 | if(cpg==cpd) s << "OK"; |
||
| 780 | else s << "ERROR " << cpg << " / " << cpd; |
||
| 781 | return std::string(s.str()); |
||
| 782 | } |
||
| 783 | |||
| 784 | void Chemeq::coeff1(){ |
||
| 785 | fraction mult = gauche->operator[](0)->nombre(); |
||
| 786 | mult.inverse(); |
||
| 787 | gauche->coeff(mult); |
||
| 788 | droit->coeff(mult); |
||
| 104 | bpr | 789 | simplifie(); |
| 110 | bpr | 790 | if (!redox() && valdefined()){ |
| 104 | bpr | 791 | val = val*mult.i/mult.d; |
| 10 | reyssat | 792 | } |
| 104 | bpr | 793 | } |
| 794 | |||
| 17747 | georgesk | 795 | void Chemeq::delete_aq(){ |
| 796 | // supprime tous les attributs "aqueux" des molécules ou ions présents |
||
| 797 | gauche->delete_aq(); |
||
| 798 | droit->delete_aq(); |
||
| 799 | } |
||
| 800 | |||
| 104 | bpr | 801 | void Chemeq::multiply(int num, int den){ |
| 802 | fraction mult(num,den); |
||
| 803 | gauche->coeff(mult); |
||
| 804 | droit->coeff(mult); |
||
| 805 | simplifie(); |
||
| 110 | bpr | 806 | if (!redox() && valdefined()){ |
| 10 | reyssat | 807 | val = val*mult.i/mult.d; |
| 808 | } |
||
| 809 | } |
||
| 810 | |||
| 811 | bool Chemeq::redox()const{ |
||
| 812 | return gauche->redox() || droit->redox(); |
||
| 813 | } |
||
| 814 | |||
| 472 | georgesk | 815 | void Chemeq::printNernst(std::ostream & o, |
| 816 | std::ostream & w, |
||
| 817 | bool wantedlatex){ |
||
| 10 | reyssat | 818 | Membre * ga, * dr; |
| 819 | if (!redox()){ |
||
| 820 | if (gauche->printableNernst()){ |
||
| 821 | o << "\\frac{"; |
||
| 822 | droit->printNernst(o); |
||
| 823 | o << "}{"; |
||
| 824 | gauche->printNernst(o); |
||
| 825 | o << "}"; |
||
| 826 | } |
||
| 827 | else { |
||
| 828 | droit->printNernst(o); |
||
| 829 | } |
||
| 472 | georgesk | 830 | droit->printNernstWIMS(w,wantedlatex); |
| 831 | w << "; "; |
||
| 832 | gauche->printNernstWIMS(w,wantedlatex); |
||
| 104 | bpr | 833 | if (val > MINVAL) { |
| 10 | reyssat | 834 | o << "\\,=\\,"; |
| 835 | if (cste!=std::string("")) o << cste << "\\,=\\,"; |
||
| 104 | bpr | 836 | o << valeur_latex(); |
| 472 | georgesk | 837 | if(wantedlatex){ |
| 838 | w << "; " << valeur_latex(); |
||
| 839 | }else{ |
||
| 840 | w << "; " << val; |
||
| 841 | } |
||
| 10 | reyssat | 842 | } |
| 843 | else{ |
||
| 844 | o << "\\,=\\,K"; |
||
| 472 | georgesk | 845 | w << "; K"; |
| 10 | reyssat | 846 | } |
| 847 | } |
||
| 472 | georgesk | 848 | else{ /* c'est une réaction redox */ |
| 10 | reyssat | 849 | o << "E\\,=\\,"; |
| 472 | georgesk | 850 | if(wantedlatex){ |
| 851 | w << "E\\,=\\,"; |
||
| 852 | }else{ |
||
| 853 | w << "E="; |
||
| 854 | } |
||
| 104 | bpr | 855 | if (val > MINVAL) { |
| 10 | reyssat | 856 | o << val; |
| 472 | georgesk | 857 | w << val << ";"; |
| 10 | reyssat | 858 | } |
| 859 | else{ |
||
| 860 | o << "E_{0}"; |
||
| 472 | georgesk | 861 | if(wantedlatex){ |
| 862 | w << "E_{0};"; |
||
| 863 | }else{ |
||
| 864 | w << "E0;"; |
||
| 865 | } |
||
| 10 | reyssat | 866 | } |
| 867 | o << "\\,+\\,\\frac{R\\,T}{"; |
||
| 868 | o << gauche->nbelectron()+droit->nbelectron() << "\\,F}"; |
||
| 869 | o << "\\log"; |
||
| 472 | georgesk | 870 | w << gauche->nbelectron()+droit->nbelectron() << ";"; |
| 104 | bpr | 871 | if (gauche->redox()){ /* c'est une réduction */ |
| 10 | reyssat | 872 | ga=gauche; dr=droit; |
| 873 | } |
||
| 874 | else{ /* c'est une oxydation */ |
||
| 875 | ga=droit; dr=gauche; |
||
| 876 | } |
||
| 877 | if (dr->printableNernst()){ |
||
| 472 | georgesk | 878 | o << "\\frac{"; |
| 879 | ga->printNernst(o); |
||
| 880 | o << "}{"; |
||
| 881 | dr->printNernst(o); |
||
| 882 | o << "}"; |
||
| 883 | } |
||
| 884 | else { |
||
| 885 | o << "("; |
||
| 886 | ga->printNernst(o); |
||
| 887 | o << ")"; |
||
| 888 | } |
||
| 889 | // implanter la sortie pour Wims ici. |
||
| 890 | dr->printNernstWIMS(w,wantedlatex); |
||
| 891 | w << "; "; |
||
| 892 | ga->printNernstWIMS(w,wantedlatex); |
||
| 10 | reyssat | 893 | } |
| 894 | } |
||
| 895 | |||
| 104 | bpr | 896 | std::string Chemeq::valeur_latex()const{ |
| 897 | std::ostringstream so; |
||
| 898 | so << val; |
||
| 899 | std::string s(so.str()); |
||
| 900 | std::string::size_type epos=s.find('e',0); |
||
| 901 | if (epos!=std::string::npos){ |
||
| 902 | s.erase(epos,1); |
||
| 903 | s.insert(epos,"\\times 10^{"); |
||
| 904 | s=s+"}"; |
||
| 905 | } |
||
| 906 | return (std::string) s; |
||
| 907 | } |
||
| 908 | |||
| 10 | reyssat | 909 | std::ostream & operator << (std::ostream & o, const Chemeq & c){ |
| 13121 | georgesk | 910 | if (c.is_equilibrium()){ /* equilibria must be rendered with two arrows */ |
| 911 | o << *c.membregauche() << "\\,\\leftrightharpoons\\," << *c.membredroit(); |
||
| 912 | } else { |
||
| 913 | o << *c.membregauche() << "\\,\\longrightarrow\\," << *c.membredroit(); |
||
| 914 | } |
||
| 104 | bpr | 915 | if (c.valeur() > MINVAL) { |
| 10 | reyssat | 916 | o << "\\,("; |
| 917 | if (c.constante()!=std::string("")) o << c.constante() << "\\,=\\,"; |
||
| 104 | bpr | 918 | o << c.valeur_latex(); |
| 10 | reyssat | 919 | if (c.redox()) o << " V"; |
| 920 | o << ")"; |
||
| 921 | } |
||
| 922 | return o; |
||
| 923 | } |
||
| 924 | |||
| 925 | std::ostream & operator << (std::ostream & o, fraction f){ |
||
| 926 | o << f.i; |
||
| 927 | if (f.d!=1) o << '/' << f.d; |
||
| 928 | return o; |
||
| 929 | } |
||
| 930 | |||
| 931 | fraction operator * (fraction f, int m){ |
||
| 932 | fraction result = fraction(f.i*m, f.d); |
||
| 933 | result.simplifie(); |
||
| 934 | return result; |
||
| 935 | } |
||
| 936 | |||
| 937 | fraction operator * (int m, fraction f){ |
||
| 938 | fraction result = fraction(f.i*m, f.d); |
||
| 939 | result.simplifie(); |
||
| 940 | return result; |
||
| 941 | } |
||
| 942 | |||
| 943 | fraction operator * (fraction f, fraction m) |
||
| 944 | { |
||
| 945 | fraction result = fraction(f.i*m.i, f.d*m.d); |
||
| 946 | result.simplifie(); |
||
| 947 | return result; |
||
| 948 | } |
||
| 949 | |||
| 950 | fraction operator + (fraction f, fraction g){ |
||
| 951 | fraction result = fraction(f.i*g.d+g.i*f.d, f.d*g.d); |
||
| 952 | result.simplifie(); |
||
| 953 | return result; |
||
| 954 | } |
||
| 955 | |||
| 956 | fraction operator - (fraction f, fraction g){ |
||
| 957 | fraction result = fraction(f.i*g.d-g.i*f.d, f.d*g.d); |
||
| 958 | result.simplifie(); |
||
| 959 | return result; |
||
| 960 | } |
||
| 961 | |||
| 104 | bpr | 962 | const fraction & minFraction(const fraction& f1, const fraction &f2){ |
| 963 | if (f1.i*f2.d > f2.i*f1.d) return f1; |
||
| 964 | else return f2; |
||
| 965 | } |
||
| 966 | |||
| 10 | reyssat | 967 | void fraction::simplifie(){ |
| 968 | int maxprem = 23; |
||
| 969 | int premiers[]={2,3,5,7,11,13,17,19,23,29}; |
||
| 970 | int n; |
||
| 971 | |||
| 972 | for (n=0; premiers[n]<= maxprem; n++){ |
||
| 973 | while (i % premiers[n] == 0 && d % premiers[n] == 0){ |
||
| 974 | i /= premiers[n]; d /= premiers[n]; |
||
| 975 | } |
||
| 976 | } |
||
| 977 | } |
||
| 978 | |||
| 979 | bool operator > (fraction f, int i){ |
||
| 980 | return f.i > f.d*i; |
||
| 981 | } |
||
| 982 | |||
| 983 | bool operator > (fraction f1, fraction f2){ |
||
| 984 | return f1.i*f2.d > f1.d*f2.i; |
||
| 985 | } |
||
| 986 | |||
| 987 | bool operator != (fraction f, int i){ |
||
| 988 | return f.i != f.d*i; |
||
| 989 | } |
||
| 990 | |||
| 991 | double mendelweight(int i){ |
||
| 992 | if (i>=0) return strtod (table[i].info[WEIGHT],0); else return 0.0; |
||
| 993 | } |
||
| 994 | |||
| 995 | int findmendel(const char * symb){ |
||
| 996 | int i=0; |
||
| 997 | while (table[i].info[0] && strcmp(table[i].info[SYMBOL], symb) != 0) i++; |
||
| 998 | if (table[i].info[0]) return i; else return -1; |
||
| 999 | } |
||
| 1000 | |||
| 1001 | double mendelweight(const char * symb){ |
||
| 1002 | int i; |
||
| 1003 | i = findmendel(symb); |
||
| 1004 | return mendelweight(i); |
||
| 1005 | } |