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| Rev 13325 | Rev 17747 | ||
|---|---|---|---|
| Line 112... | Line 112... | ||
| 112 | {105, "Db"}, |
112 | {105, "Db"}, |
| 113 | {106, "Sg"}, |
113 | {106, "Sg"}, |
| 114 | {107, "Bh"}, |
114 | {107, "Bh"}, |
| 115 | {108, "Hs"}, |
115 | {108, "Hs"}, |
| 116 | {109, "Mt"}, |
116 | {109, "Mt"}, |
| 117 | {110, " |
117 | {110, "Ds"}, |
| 118 | {111, " |
118 | {111, "Rg"}, |
| 119 | {112, " |
119 | {112, "Cn"}, |
| 120 | {113, " |
120 | {113, "Nh"}, |
| 121 | {114, " |
121 | {114, "Fl"}, |
| 122 | {115, " |
122 | {115, "Mc"}, |
| 123 | {116, " |
123 | {116, "Lv"}, |
| 124 | {117, " |
124 | {117, "Ts"}, |
| 125 | {118, " |
125 | {118, "Og"}, |
| 126 | {0,"fin"} |
126 | {0,"fin"} |
| 127 | }; |
127 | }; |
| 128 | 128 | ||
| 129 | std::ostream & Compteur::operator << (std::ostream & o)const{ |
129 | std::ostream & Compteur::operator << (std::ostream & o)const{ |
| 130 | const_iterator i=begin(); |
130 | const_iterator i=begin(); |
| Line 180... | Line 180... | ||
| 180 | if(al->Z()!=0){ /* cas où ce n'est pas un groupe */ |
180 | if(al->Z()!=0){ /* cas où ce n'est pas un groupe */ |
| 181 | if (al->suiv){ |
181 | if (al->suiv){ |
| 182 | al->suiv = triage(al->suiv); |
182 | al->suiv = triage(al->suiv); |
| 183 | } |
183 | } |
| 184 | while (al->suiv && al->suiv->Zed!=0 && |
184 | while (al->suiv && al->suiv->Zed!=0 && |
| 185 | strcmp(al->symbole(), al->suiv->symbole()) > |
185 | strcmp(al->symbole(), al->suiv->symbole()) > 0){ |
| 186 | al1=al; al=al->suiv; al1->suiv=al->suiv; al->suiv=triage(al1); |
186 | al1=al; al=al->suiv; al1->suiv=al->suiv; al->suiv=triage(al1); |
| 187 | } |
187 | } |
| 188 | } |
188 | } |
| 189 | else{ /* cas d'un groupe */ |
189 | else{ /* cas d'un groupe */ |
| 190 | if (al->groupe()) al->groupe(triage(al->groupe())); |
190 | if (al->groupe()) al->groupe(triage(al->groupe())); |
| Line 283... | Line 283... | ||
| 283 | bool Molec::printspecies(std::ostream & o, bool first) const{ |
283 | bool Molec::printspecies(std::ostream & o, bool first) const{ |
| 284 | if (!first) o << ", "; |
284 | if (!first) o << ", "; |
| 285 | first=false; |
285 | first=false; |
| 286 | printnorm(o); |
286 | printnorm(o); |
| 287 | return first; |
287 | return first; |
| - | 288 | } |
|
| - | 289 | ||
| - | 290 | void Molec::delete_aq(){ |
|
| - | 291 | // retire les attributs aqueux |
|
| - | 292 | if (t==aqueous_explicit) t=aqueous; |
|
| 288 | } |
293 | } |
| 289 | 294 | ||
| 290 | void Molec::printnorm(std::ostream & o)const{ |
295 | void Molec::printnorm(std::ostream & o)const{ |
| 291 | if (nb!=1) o << nb << " "; |
296 | if (nb!=1) o << nb << " "; |
| 292 | al-> printnorm(o); |
297 | al-> printnorm(o); |
| Line 407... | Line 412... | ||
| 407 | } |
412 | } |
| 408 | } |
413 | } |
| 409 | return true; |
414 | return true; |
| 410 | } |
415 | } |
| 411 | return false; |
416 | return false; |
| 412 | } |
417 | } |
| 413 | 418 | ||
| 414 | bool Molec::iswater()const{ |
419 | bool Molec::iswater()const{ |
| 415 | if (t != aqueous) return 0; |
420 | if (t != aqueous) return 0; |
| 416 | if (signature()==std::string("\\mathrm{H}_{2}\\mathrm{O}") || |
421 | if (signature()==std::string("\\mathrm{H}_{2}\\mathrm{O}") || |
| 417 | signature()==std::string("\\mathrm{O}\\mathrm{H}_{2}")) return 1; |
422 | signature()==std::string("\\mathrm{O}\\mathrm{H}_{2}")) return 1; |
| Line 498... | Line 503... | ||
| 498 | void Membre::numerote(){ |
503 | void Membre::numerote(){ |
| 499 | for (unsigned int i=0; i < size(); i++){ |
504 | for (unsigned int i=0; i < size(); i++){ |
| 500 | operator [](i)->numero(i); |
505 | operator [](i)->numero(i); |
| 501 | operator [](i)->liste().numerote(); |
506 | operator [](i)->liste().numerote(); |
| 502 | } |
507 | } |
| - | 508 | } |
|
| - | 509 | ||
| - | 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 | } |
|
| 503 | } |
515 | } |
| 504 | 516 | ||
| 505 | void Membre::triage(){ |
517 | void Membre::triage(){ |
| 506 | unsigned int i,j; |
518 | unsigned int i,j; |
| 507 | for (i=0; i < size(); i++){ |
519 | for (i=0; i < size(); i++){ |
| Line 776... | Line 788... | ||
| 776 | droit->coeff(mult); |
788 | droit->coeff(mult); |
| 777 | simplifie(); |
789 | simplifie(); |
| 778 | if (!redox() && valdefined()){ |
790 | if (!redox() && valdefined()){ |
| 779 | val = val*mult.i/mult.d; |
791 | val = val*mult.i/mult.d; |
| 780 | } |
792 | } |
| - | 793 | } |
|
| - | 794 | ||
| - | 795 | void Chemeq::delete_aq(){ |
|
| - | 796 | // supprime tous les attributs "aqueux" des molécules ou ions présents |
|
| - | 797 | gauche->delete_aq(); |
|
| - | 798 | droit->delete_aq(); |
|
| 781 | } |
799 | } |
| 782 | 800 | ||
| 783 | void Chemeq::multiply(int num, int den){ |
801 | void Chemeq::multiply(int num, int den){ |
| 784 | fraction mult(num,den); |
802 | fraction mult(num,den); |
| 785 | gauche->coeff(mult); |
803 | gauche->coeff(mult); |