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