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| 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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| 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 | } |
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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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| 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; |
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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){ |
| 13325 | georgesk | 311 | case sol : |
| 312 | case liquid: |
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| 313 | return 0; |
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| 10 | reyssat | 314 | case aqueous : |
| 13325 | georgesk | 315 | case aqueous_explicit: |
| 10 | reyssat | 316 | if (iswater() || iselectron()) return 0; |
| 317 | o << prefix << "[" << *al; |
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| 318 | if (ch){ |
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| 319 | o << "^{"; |
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| 320 | if(fabs(1.0*ch)!=1) o << fabs(1.0*ch); |
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| 321 | if(ch>0) o << "+}"; else o << "-}"; |
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| 322 | } |
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| 323 | if (t != aqueous) o << "_{" << moltypeStr[t] << "}"; |
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| 324 | o <<"]"; |
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| 325 | if (nb!=1) { |
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| 326 | o << "^{"; |
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| 327 | printNombre(o); |
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| 328 | o << "}"; |
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| 329 | } |
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| 330 | return 1; |
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| 331 | case gas : |
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| 332 | o << prefix << "P_{" << *al << "}"; |
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| 333 | if (nb!=1) { |
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| 334 | o << "^{"; |
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| 335 | printNombre(o); |
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| 336 | o << "}"; |
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| 337 | } |
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| 338 | return 1; |
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| 339 | } |
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| 13325 | georgesk | 340 | return 0; |
| 10 | reyssat | 341 | } |
| 342 | |||
| 472 | georgesk | 343 | bool Molec::printNernstWIMS(std::ostream & o, bool wantedlatex){ |
| 344 | if (iswater() || iselectron()) { |
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| 345 | return false; |
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| 346 | } |
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| 347 | switch(t){ |
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| 13325 | georgesk | 348 | case sol : |
| 349 | case liquid : |
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| 350 | { |
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| 351 | return false; |
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| 352 | } |
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| 472 | georgesk | 353 | case aqueous : |
| 13325 | georgesk | 354 | case aqueous_explicit : |
| 472 | georgesk | 355 | if(wantedlatex){ |
| 356 | o << "[" << *al; |
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| 357 | }else{ |
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| 358 | o << "["; al->printnorm(o); |
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| 359 | } |
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| 360 | if (ch){ |
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| 361 | if(wantedlatex){ |
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| 362 | o << "^{"; |
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| 363 | }else{ |
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| 364 | o << "^"; |
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| 365 | } |
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| 366 | if(fabs(1.0*ch)!=1) o << fabs(1.0*ch); |
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| 367 | if(wantedlatex){ |
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| 368 | if(ch>0) o << "+}"; else o << "-}"; |
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| 369 | }else{ |
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| 370 | if(ch>0) o << "+"; else o << "-"; |
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| 371 | } |
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| 372 | } |
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| 373 | o <<"]"; |
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| 374 | if (nb!=1) { |
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| 375 | if(wantedlatex){ |
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| 376 | o << "^{"; |
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| 377 | if (nb.d==1){ |
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| 378 | o << nb.i ; |
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| 379 | } |
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| 380 | else { |
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| 381 | o << "\\frac{" << nb.i << "}{" << nb.d << "}"; |
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| 382 | } |
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| 383 | o << "}"; |
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| 384 | }else{ |
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| 385 | o << "^" << nb; |
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| 386 | } |
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| 387 | } |
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| 388 | return true; |
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| 389 | case gas : |
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| 390 | if(wantedlatex){ |
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| 391 | o << "P_{" << *al << "}"; |
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| 392 | }else{ |
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| 393 | o << "P_"; al->printnorm(o); |
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| 394 | } |
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| 395 | if (nb!=1) { |
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| 396 | if(wantedlatex){ |
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| 397 | o << "^{"; |
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| 398 | if (nb.d==1){ |
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| 399 | o << nb.i ; |
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| 400 | } |
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| 401 | else { |
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| 402 | o << "\\frac{" << nb.i << "}{" << nb.d << "}"; |
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| 403 | } |
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| 404 | o << "}"; |
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| 405 | }else{ |
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| 406 | o << "^" << nb; |
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| 407 | } |
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| 408 | } |
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| 409 | return true; |
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| 410 | } |
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| 411 | return false; |
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| 412 | } |
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| 413 | |||
| 10 | reyssat | 414 | bool Molec::iswater()const{ |
| 415 | if (t != aqueous) return 0; |
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| 7222 | georgesk | 416 | if (signature()==std::string("\\mathrm{H}_{2}\\mathrm{O}") || |
| 417 | signature()==std::string("\\mathrm{O}\\mathrm{H}_{2}")) return 1; |
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| 10 | reyssat | 418 | else return 0; |
| 419 | } |
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| 420 | |||
| 421 | bool Molec::iselectron()const{ |
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| 7222 | georgesk | 422 | return (signature()==std::string("\\mathrm{e}^{-}")); |
| 10 | reyssat | 423 | } |
| 424 | |||
| 425 | fraction Molec::nbelectron()const{ |
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| 426 | if (iselectron()) return nb; |
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| 427 | else return fraction(0); |
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| 428 | } |
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| 429 | |||
| 104 | bpr | 430 | void Molec::add(fraction f){ |
| 431 | nb = nb+f; |
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| 432 | } |
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| 433 | |||
| 434 | void Molec::sub(fraction f){ |
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| 435 | nb = nb-f; |
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| 436 | } |
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| 437 | |||
| 10 | reyssat | 438 | void Molec::printNombre(std::ostream & o)const{ |
| 439 | if (nb.d==1){ |
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| 440 | o << nb.i << "\\,"; |
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| 441 | } |
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| 442 | else { |
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| 443 | o << "\\frac{" << nb.i << "}{" << nb.d << "}\\,"; |
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| 444 | } |
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| 445 | } |
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| 446 | |||
| 447 | std::ostream & operator << (std::ostream & o, const Molec & m){ |
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| 448 | if (m.nombre() != 1) m.printNombre(o); |
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| 449 | o << m.liste(); |
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| 450 | if (m.charge()){ |
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| 451 | o << "^{"; |
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| 452 | if(fabs(1.0*m.charge())!=1) o << fabs(1.0*m.charge()); |
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| 453 | if(m.charge()>0) o << "+}"; else o << "-}"; |
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| 454 | } |
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| 7222 | georgesk | 455 | if (m.typage() != aqueous && ! m.iselectron()) o << "_{" << moltypeStr[m.typage()] << "}"; |
| 10 | reyssat | 456 | return o; |
| 457 | } |
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| 458 | |||
| 104 | bpr | 459 | int Membre::findMol(const Molec * m){ |
| 460 | // returns the index of a molecule with the same atomlist if any |
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| 461 | // else returns -1. |
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| 462 | int result=-1; |
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| 13325 | georgesk | 463 | for(unsigned int i=0; i<size(); i++){ |
| 104 | bpr | 464 | if ((*this)[i]->eqMol(m)) result=i; |
| 465 | } |
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| 466 | return result; |
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| 467 | } |
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| 468 | |||
| 469 | void Membre::addMol(const Molec * m){ |
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| 470 | int i = findMol(m); |
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| 471 | if (i < 0){ |
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| 472 | push_back(new Molec(*m)); |
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| 473 | } else { |
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| 474 | (*this)[i]->add(m->nombre()); |
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| 475 | } |
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| 476 | } |
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| 477 | |||
| 478 | void Membre::addMembre(const Membre * m){ |
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| 13325 | georgesk | 479 | for(unsigned int i=0; i<m->size(); i++){ |
| 104 | bpr | 480 | addMol((*m)[i]); |
| 481 | } |
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| 482 | } |
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| 483 | |||
| 484 | void Membre::eraseNull(){ |
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| 485 | Membre m(*this); |
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| 486 | clear(); |
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| 13325 | georgesk | 487 | for(unsigned int i=0; i < m.size();i++){ |
| 104 | bpr | 488 | if (m[i]->nombre().i>0) push_back(m[i]); |
| 489 | } |
||
| 490 | } |
||
| 491 | |||
| 10 | reyssat | 492 | void Membre::compte(Compteur & c)const{ |
| 13325 | georgesk | 493 | for(unsigned int i =0; i < size(); i++){ |
| 10 | reyssat | 494 | operator [] (i)->compte(c); |
| 495 | } |
||
| 496 | } |
||
| 497 | |||
| 498 | void Membre::numerote(){ |
||
| 13325 | georgesk | 499 | for (unsigned int i=0; i < size(); i++){ |
| 10 | reyssat | 500 | operator [](i)->numero(i); |
| 501 | operator [](i)->liste().numerote(); |
||
| 502 | } |
||
| 503 | } |
||
| 504 | |||
| 505 | void Membre::triage(){ |
||
| 13325 | georgesk | 506 | unsigned int i,j; |
| 10 | reyssat | 507 | for (i=0; i < size(); i++){ |
| 508 | operator [](i)->triage(); |
||
| 509 | } |
||
| 510 | for (i=0; i < size(); i++){ |
||
| 511 | for (j=i+1; j < size(); j++){ |
||
| 512 | if (operator [](i)->signature() > operator [](j)->signature()){ |
||
| 513 | Molec * m = operator [](i); |
||
| 514 | operator [](i) = operator [](j); |
||
| 515 | operator [](j) = m; |
||
| 516 | } |
||
| 517 | } |
||
| 518 | } |
||
| 519 | } |
||
| 520 | |||
| 521 | void Membre::printcount(std::ostream & o) const{ |
||
| 522 | bool first=true; |
||
| 13325 | georgesk | 523 | for(unsigned int i=0; i < size(); i++){ |
| 10 | reyssat | 524 | first=operator[](i)->printcount(o,first); |
| 525 | } |
||
| 526 | } |
||
| 527 | |||
| 528 | void Membre::printelec(std::ostream & o) const{ |
||
| 529 | bool first=true; |
||
| 13325 | georgesk | 530 | for(unsigned int i=0; i < size(); i++){ |
| 10 | reyssat | 531 | first=operator[](i)->printelec(o,first); |
| 532 | } |
||
| 533 | } |
||
| 534 | |||
| 535 | void Membre::printspecies(std::ostream & o) const{ |
||
| 536 | bool first=true; |
||
| 13325 | georgesk | 537 | for(unsigned int i=0; i < size(); i++){ |
| 10 | reyssat | 538 | first=operator[](i)->printspecies(o,first); |
| 539 | } |
||
| 540 | } |
||
| 541 | |||
| 542 | void Membre::printnorm(std::ostream & o) const{ |
||
| 13325 | georgesk | 543 | for(unsigned int i=0; i < size(); i++){ |
| 10 | reyssat | 544 | operator[](i)->printnorm(o); |
| 545 | if (i < size()-1) o << " + "; |
||
| 546 | } |
||
| 547 | } |
||
| 548 | |||
| 549 | void Membre::printweight(std::ostream & o) const{ |
||
| 13325 | georgesk | 550 | for(unsigned int i=0; i < size(); i++){ |
| 10 | reyssat | 551 | o << operator[](i)->weight(); |
| 552 | if (i < size()-1) o << " "; |
||
| 553 | } |
||
| 554 | } |
||
| 555 | |||
| 556 | void Membre::coeff( fraction f){ |
||
| 13325 | georgesk | 557 | for (unsigned int i=0; i<size(); i++) operator[](i)->coeff(f); |
| 10 | reyssat | 558 | } |
| 559 | |||
| 560 | int Membre::printableNernst(){ |
||
| 561 | int result=0; |
||
| 13325 | georgesk | 562 | for (unsigned int i=0; i<size(); i++) { |
| 10 | reyssat | 563 | if (operator[](i)->typage() != sol && |
| 564 | !operator[](i)->iswater() && |
||
| 565 | !operator[](i)->iselectron()) result =1; |
||
| 566 | } |
||
| 567 | return result; |
||
| 568 | } |
||
| 569 | |||
| 570 | bool Membre::redox()const{ |
||
| 13325 | georgesk | 571 | for (unsigned int i=0; i<size(); i++){ |
| 104 | bpr | 572 | if ((*this)[i]->iselectron()) /* c'est un électron */ return 1; |
| 10 | reyssat | 573 | } |
| 574 | return 0; |
||
| 575 | } |
||
| 576 | |||
| 577 | fraction Membre::nbelectron()const{ |
||
| 578 | fraction result(0); |
||
| 579 | |||
| 13325 | georgesk | 580 | for(unsigned int i = 0; i<size(); i++) result=result+(*this)[i]->nbelectron(); |
| 10 | reyssat | 581 | return result; |
| 582 | } |
||
| 583 | |||
| 584 | void Membre::printNernst(std::ostream & o){ |
||
| 585 | bool printed = 0; |
||
| 104 | bpr | 586 | const char * prefix=""; |
| 13325 | georgesk | 587 | for (unsigned int i=0; i<size(); i++) { |
| 10 | reyssat | 588 | if (i>0) prefix="\\,"; |
| 589 | if (operator[](i)->printNernst(o, prefix)){ |
||
| 590 | printed = 1; |
||
| 591 | } |
||
| 592 | } |
||
| 593 | if (!printed) o << "1"; |
||
| 594 | } |
||
| 595 | |||
| 472 | georgesk | 596 | void Membre::printNernstWIMS(std::ostream & o, bool wantedlatex){ |
| 597 | bool printed = false; |
||
| 598 | bool addcomma = false; |
||
| 13325 | georgesk | 599 | for (unsigned int i=0; i<size(); i++) { |
| 472 | georgesk | 600 | std::ostringstream w; |
| 601 | if (operator[](i)->printNernstWIMS(w,wantedlatex)){ |
||
| 602 | if (addcomma) o << ", "; |
||
| 603 | o << w.str(); |
||
| 604 | printed = true; |
||
| 605 | addcomma = true; |
||
| 606 | } else { |
||
| 607 | addcomma = false; |
||
| 608 | } |
||
| 609 | } |
||
| 610 | if (!printed) o << "1"; |
||
| 611 | } |
||
| 612 | |||
| 10 | reyssat | 613 | std::ostream & operator << (std::ostream & o, const Membre & m){ |
| 13325 | georgesk | 614 | for(unsigned int i=0; i < m.size()-1; i++){ |
| 10 | reyssat | 615 | o << *m[i] << "\\,+\\,"; |
| 616 | } |
||
| 617 | o << *m[m.size()-1]; |
||
| 618 | return o; |
||
| 619 | } |
||
| 620 | |||
| 621 | Membre operator & (Membre & m1, Membre & m2){ |
||
| 622 | Membre result; |
||
| 820 | georgesk | 623 | //result.printnorm(std::cout); |
| 10 | reyssat | 624 | fraction min(1); |
| 625 | for(Membre::iterator i = m1.begin(); i < m1.end(); i++){ |
||
| 626 | for(Membre::iterator j = m2.begin(); j < m2.end(); j++){ |
||
| 820 | georgesk | 627 | if ((*i)->eqMol(*j)){ |
| 10 | reyssat | 628 | Molec *m = new Molec(**i); |
| 629 | if ((*i)->nb > (*j)->nb){ |
||
| 630 | min=(*j)->nb; |
||
| 631 | }else{ |
||
| 632 | min=(*i)->nb; |
||
| 633 | } |
||
| 634 | m->nb=min; |
||
| 635 | result.push_back(m); |
||
| 636 | } |
||
| 637 | } |
||
| 638 | } |
||
| 639 | return result; |
||
| 640 | } |
||
| 641 | |||
| 642 | Membre operator - (Membre & m1, Membre & m2){ |
||
| 643 | Membre result; |
||
| 644 | fraction diff(1); |
||
| 645 | for(Membre::iterator i = m1.begin(); i < m1.end(); i++){ |
||
| 646 | Molec *m = new Molec(**i); |
||
| 647 | for(Membre::iterator j = m2.begin(); j < m2.end(); j++){ |
||
| 820 | georgesk | 648 | if ((*i)->eqMol(*j)){ |
| 10 | reyssat | 649 | diff=(*i)->nb - (*j)->nb; |
| 650 | m->nb=diff; |
||
| 651 | } |
||
| 652 | } |
||
| 653 | result.push_back(m); |
||
| 654 | } |
||
| 655 | return result; |
||
| 656 | } |
||
| 657 | |||
| 104 | bpr | 658 | bool Chemeq::valdefined()const{ |
| 659 | return val > MINVAL; |
||
| 660 | } |
||
| 661 | |||
| 662 | void Chemeq::addChemeq(const Chemeq * c){ |
||
| 663 | if (valdefined() && c->valdefined()){ |
||
| 664 | long double e1=enthalpy(), e2=c->enthalpy(); |
||
| 665 | fraction n1=nbelectron(), n2=c->nbelectron(); |
||
| 666 | long double e = e1+e2; |
||
| 667 | fraction n=n1+n2; |
||
| 472 | georgesk | 668 | if (n.i==0) val=exp(-e/R/T0); |
| 104 | bpr | 669 | else val=-e*n.d/n.i/Faraday; |
| 670 | } else { |
||
| 671 | val=MINVAL; |
||
| 672 | } |
||
| 673 | gauche->addMembre(c->gauche); |
||
| 674 | droit->addMembre(c->droit); |
||
| 675 | simplifie(true); |
||
| 676 | } |
||
| 677 | |||
| 678 | void Chemeq::subChemeq(const Chemeq * c){ |
||
| 679 | if (valdefined() && c->valdefined()){ |
||
| 680 | long double e1=enthalpy(), e2=c->enthalpy(); |
||
| 681 | fraction n1=nbelectron(), n2=c->nbelectron(); |
||
| 682 | long double e = e1-e2; |
||
| 683 | fraction n=n1-n2; |
||
| 684 | if (n.i==0) { |
||
| 472 | georgesk | 685 | val=exp(-e/R/T0); |
| 104 | bpr | 686 | } else{ |
| 687 | val=-e*n.d/n.i/Faraday; |
||
| 688 | } |
||
| 689 | } else { |
||
| 690 | val=MINVAL; |
||
| 691 | } |
||
| 692 | gauche->addMembre(c->droit); |
||
| 693 | droit->addMembre(c->gauche); |
||
| 694 | simplifie(true); |
||
| 695 | } |
||
| 696 | |||
| 697 | long double Chemeq::enthalpy() const{ |
||
| 698 | fraction n=nbelectron(); |
||
| 699 | if (redox()){ |
||
| 700 | return -val*n.i/n.d*Faraday; |
||
| 701 | } else { |
||
| 472 | georgesk | 702 | return -R*T0*log(val); |
| 104 | bpr | 703 | } |
| 704 | } |
||
| 705 | |||
| 706 | void Chemeq::simplifie(bool tri=false){ |
||
| 707 | Membre communs(*gauche & *droit); |
||
| 708 | if (communs.size()>0){ |
||
| 709 | Membre * g, *d; |
||
| 710 | g= new Membre(*gauche - communs); |
||
| 711 | d= new Membre(*droit - communs); |
||
| 712 | delete gauche; |
||
| 713 | delete droit; |
||
| 714 | gauche=g; |
||
| 715 | droit =d; |
||
| 716 | } |
||
| 717 | gauche->eraseNull(); |
||
| 718 | droit->eraseNull(); |
||
| 719 | if (tri){ |
||
| 720 | numerote(); |
||
| 721 | triage(); |
||
| 722 | } |
||
| 723 | } |
||
| 724 | |||
| 10 | reyssat | 725 | void Chemeq::printnorm(std::ostream & o){ |
| 726 | gauche->printnorm(o); |
||
| 727 | o << " -> "; |
||
| 728 | droit->printnorm(o); |
||
| 104 | bpr | 729 | if (val>MINVAL){ |
| 10 | reyssat | 730 | o << " ("; |
| 731 | if (cste!=std::string("")) o << cste << " = "; |
||
| 732 | o << val; |
||
| 733 | if (redox()) o << " V"; |
||
| 734 | o << ")"; |
||
| 735 | } |
||
| 736 | } |
||
| 737 | |||
| 738 | void Chemeq::printcount(std::ostream & o) const { |
||
| 739 | gauche->printcount(o); |
||
| 740 | o << "; "; |
||
| 741 | droit->printcount(o); |
||
| 742 | } |
||
| 743 | |||
| 744 | void Chemeq::printelec(std::ostream & o) const { |
||
| 745 | gauche->printelec(o); |
||
| 746 | o << "; "; |
||
| 747 | droit->printelec(o); |
||
| 748 | } |
||
| 749 | |||
| 750 | void Chemeq::printspecies(std::ostream & o) const { |
||
| 751 | gauche->printspecies(o); |
||
| 752 | o << "; "; |
||
| 753 | droit->printspecies(o); |
||
| 754 | } |
||
| 755 | |||
| 756 | void Chemeq::printweight(std::ostream & o) const{ |
||
| 757 | gauche->printweight(o); |
||
| 758 | o << " "; |
||
| 759 | droit->printweight(o); |
||
| 760 | } |
||
| 761 | |||
| 762 | std::string Chemeq::equilibre(){ |
||
| 763 | std::ostringstream s; |
||
| 764 | Compteur cpg, cpd; |
||
| 765 | gauche->compte(cpg); |
||
| 766 | droit->compte(cpd); |
||
| 767 | if(cpg==cpd) s << "OK"; |
||
| 768 | else s << "ERROR " << cpg << " / " << cpd; |
||
| 769 | return std::string(s.str()); |
||
| 770 | } |
||
| 771 | |||
| 772 | void Chemeq::coeff1(){ |
||
| 773 | fraction mult = gauche->operator[](0)->nombre(); |
||
| 774 | mult.inverse(); |
||
| 775 | gauche->coeff(mult); |
||
| 776 | droit->coeff(mult); |
||
| 104 | bpr | 777 | simplifie(); |
| 110 | bpr | 778 | if (!redox() && valdefined()){ |
| 104 | bpr | 779 | val = val*mult.i/mult.d; |
| 10 | reyssat | 780 | } |
| 104 | bpr | 781 | } |
| 782 | |||
| 783 | void Chemeq::multiply(int num, int den){ |
||
| 784 | fraction mult(num,den); |
||
| 785 | gauche->coeff(mult); |
||
| 786 | droit->coeff(mult); |
||
| 787 | simplifie(); |
||
| 110 | bpr | 788 | if (!redox() && valdefined()){ |
| 10 | reyssat | 789 | val = val*mult.i/mult.d; |
| 790 | } |
||
| 791 | } |
||
| 792 | |||
| 793 | bool Chemeq::redox()const{ |
||
| 794 | return gauche->redox() || droit->redox(); |
||
| 795 | } |
||
| 796 | |||
| 472 | georgesk | 797 | void Chemeq::printNernst(std::ostream & o, |
| 798 | std::ostream & w, |
||
| 799 | bool wantedlatex){ |
||
| 10 | reyssat | 800 | Membre * ga, * dr; |
| 801 | if (!redox()){ |
||
| 802 | if (gauche->printableNernst()){ |
||
| 803 | o << "\\frac{"; |
||
| 804 | droit->printNernst(o); |
||
| 805 | o << "}{"; |
||
| 806 | gauche->printNernst(o); |
||
| 807 | o << "}"; |
||
| 808 | } |
||
| 809 | else { |
||
| 810 | droit->printNernst(o); |
||
| 811 | } |
||
| 472 | georgesk | 812 | droit->printNernstWIMS(w,wantedlatex); |
| 813 | w << "; "; |
||
| 814 | gauche->printNernstWIMS(w,wantedlatex); |
||
| 104 | bpr | 815 | if (val > MINVAL) { |
| 10 | reyssat | 816 | o << "\\,=\\,"; |
| 817 | if (cste!=std::string("")) o << cste << "\\,=\\,"; |
||
| 104 | bpr | 818 | o << valeur_latex(); |
| 472 | georgesk | 819 | if(wantedlatex){ |
| 820 | w << "; " << valeur_latex(); |
||
| 821 | }else{ |
||
| 822 | w << "; " << val; |
||
| 823 | } |
||
| 10 | reyssat | 824 | } |
| 825 | else{ |
||
| 826 | o << "\\,=\\,K"; |
||
| 472 | georgesk | 827 | w << "; K"; |
| 10 | reyssat | 828 | } |
| 829 | } |
||
| 472 | georgesk | 830 | else{ /* c'est une réaction redox */ |
| 10 | reyssat | 831 | o << "E\\,=\\,"; |
| 472 | georgesk | 832 | if(wantedlatex){ |
| 833 | w << "E\\,=\\,"; |
||
| 834 | }else{ |
||
| 835 | w << "E="; |
||
| 836 | } |
||
| 104 | bpr | 837 | if (val > MINVAL) { |
| 10 | reyssat | 838 | o << val; |
| 472 | georgesk | 839 | w << val << ";"; |
| 10 | reyssat | 840 | } |
| 841 | else{ |
||
| 842 | o << "E_{0}"; |
||
| 472 | georgesk | 843 | if(wantedlatex){ |
| 844 | w << "E_{0};"; |
||
| 845 | }else{ |
||
| 846 | w << "E0;"; |
||
| 847 | } |
||
| 10 | reyssat | 848 | } |
| 849 | o << "\\,+\\,\\frac{R\\,T}{"; |
||
| 850 | o << gauche->nbelectron()+droit->nbelectron() << "\\,F}"; |
||
| 851 | o << "\\log"; |
||
| 472 | georgesk | 852 | w << gauche->nbelectron()+droit->nbelectron() << ";"; |
| 104 | bpr | 853 | if (gauche->redox()){ /* c'est une réduction */ |
| 10 | reyssat | 854 | ga=gauche; dr=droit; |
| 855 | } |
||
| 856 | else{ /* c'est une oxydation */ |
||
| 857 | ga=droit; dr=gauche; |
||
| 858 | } |
||
| 859 | if (dr->printableNernst()){ |
||
| 472 | georgesk | 860 | o << "\\frac{"; |
| 861 | ga->printNernst(o); |
||
| 862 | o << "}{"; |
||
| 863 | dr->printNernst(o); |
||
| 864 | o << "}"; |
||
| 865 | } |
||
| 866 | else { |
||
| 867 | o << "("; |
||
| 868 | ga->printNernst(o); |
||
| 869 | o << ")"; |
||
| 870 | } |
||
| 871 | // implanter la sortie pour Wims ici. |
||
| 872 | dr->printNernstWIMS(w,wantedlatex); |
||
| 873 | w << "; "; |
||
| 874 | ga->printNernstWIMS(w,wantedlatex); |
||
| 10 | reyssat | 875 | } |
| 876 | } |
||
| 877 | |||
| 104 | bpr | 878 | std::string Chemeq::valeur_latex()const{ |
| 879 | std::ostringstream so; |
||
| 880 | so << val; |
||
| 881 | std::string s(so.str()); |
||
| 882 | std::string::size_type epos=s.find('e',0); |
||
| 883 | if (epos!=std::string::npos){ |
||
| 884 | s.erase(epos,1); |
||
| 885 | s.insert(epos,"\\times 10^{"); |
||
| 886 | s=s+"}"; |
||
| 887 | } |
||
| 888 | return (std::string) s; |
||
| 889 | } |
||
| 890 | |||
| 10 | reyssat | 891 | std::ostream & operator << (std::ostream & o, const Chemeq & c){ |
| 13121 | georgesk | 892 | if (c.is_equilibrium()){ /* equilibria must be rendered with two arrows */ |
| 893 | o << *c.membregauche() << "\\,\\leftrightharpoons\\," << *c.membredroit(); |
||
| 894 | } else { |
||
| 895 | o << *c.membregauche() << "\\,\\longrightarrow\\," << *c.membredroit(); |
||
| 896 | } |
||
| 104 | bpr | 897 | if (c.valeur() > MINVAL) { |
| 10 | reyssat | 898 | o << "\\,("; |
| 899 | if (c.constante()!=std::string("")) o << c.constante() << "\\,=\\,"; |
||
| 104 | bpr | 900 | o << c.valeur_latex(); |
| 10 | reyssat | 901 | if (c.redox()) o << " V"; |
| 902 | o << ")"; |
||
| 903 | } |
||
| 904 | return o; |
||
| 905 | } |
||
| 906 | |||
| 907 | std::ostream & operator << (std::ostream & o, fraction f){ |
||
| 908 | o << f.i; |
||
| 909 | if (f.d!=1) o << '/' << f.d; |
||
| 910 | return o; |
||
| 911 | } |
||
| 912 | |||
| 913 | fraction operator * (fraction f, int m){ |
||
| 914 | fraction result = fraction(f.i*m, f.d); |
||
| 915 | result.simplifie(); |
||
| 916 | return result; |
||
| 917 | } |
||
| 918 | |||
| 919 | fraction operator * (int m, fraction f){ |
||
| 920 | fraction result = fraction(f.i*m, f.d); |
||
| 921 | result.simplifie(); |
||
| 922 | return result; |
||
| 923 | } |
||
| 924 | |||
| 925 | fraction operator * (fraction f, fraction m) |
||
| 926 | { |
||
| 927 | fraction result = fraction(f.i*m.i, f.d*m.d); |
||
| 928 | result.simplifie(); |
||
| 929 | return result; |
||
| 930 | } |
||
| 931 | |||
| 932 | fraction operator + (fraction f, fraction g){ |
||
| 933 | fraction result = fraction(f.i*g.d+g.i*f.d, f.d*g.d); |
||
| 934 | result.simplifie(); |
||
| 935 | return result; |
||
| 936 | } |
||
| 937 | |||
| 938 | fraction operator - (fraction f, fraction g){ |
||
| 939 | fraction result = fraction(f.i*g.d-g.i*f.d, f.d*g.d); |
||
| 940 | result.simplifie(); |
||
| 941 | return result; |
||
| 942 | } |
||
| 943 | |||
| 104 | bpr | 944 | const fraction & minFraction(const fraction& f1, const fraction &f2){ |
| 945 | if (f1.i*f2.d > f2.i*f1.d) return f1; |
||
| 946 | else return f2; |
||
| 947 | } |
||
| 948 | |||
| 10 | reyssat | 949 | void fraction::simplifie(){ |
| 950 | int maxprem = 23; |
||
| 951 | int premiers[]={2,3,5,7,11,13,17,19,23,29}; |
||
| 952 | int n; |
||
| 953 | |||
| 954 | for (n=0; premiers[n]<= maxprem; n++){ |
||
| 955 | while (i % premiers[n] == 0 && d % premiers[n] == 0){ |
||
| 956 | i /= premiers[n]; d /= premiers[n]; |
||
| 957 | } |
||
| 958 | } |
||
| 959 | } |
||
| 960 | |||
| 961 | bool operator > (fraction f, int i){ |
||
| 962 | return f.i > f.d*i; |
||
| 963 | } |
||
| 964 | |||
| 965 | bool operator > (fraction f1, fraction f2){ |
||
| 966 | return f1.i*f2.d > f1.d*f2.i; |
||
| 967 | } |
||
| 968 | |||
| 969 | bool operator != (fraction f, int i){ |
||
| 970 | return f.i != f.d*i; |
||
| 971 | } |
||
| 972 | |||
| 973 | double mendelweight(int i){ |
||
| 974 | if (i>=0) return strtod (table[i].info[WEIGHT],0); else return 0.0; |
||
| 975 | } |
||
| 976 | |||
| 977 | int findmendel(const char * symb){ |
||
| 978 | int i=0; |
||
| 979 | while (table[i].info[0] && strcmp(table[i].info[SYMBOL], symb) != 0) i++; |
||
| 980 | if (table[i].info[0]) return i; else return -1; |
||
| 981 | } |
||
| 982 | |||
| 983 | double mendelweight(const char * symb){ |
||
| 984 | int i; |
||
| 985 | i = findmendel(symb); |
||
| 986 | return mendelweight(i); |
||
| 987 | } |