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| Rev | Author | Line No. | Line |
|---|---|---|---|
| 104 | bpr | 1 | // -*- coding: utf-8 -*- |
| 10 | reyssat | 2 | #include "chemeq.h" |
| 3 | #include <math.h> |
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| 4 | #include <sstream> |
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| 104 | bpr | 5 | #include <stdlib.h> |
| 10 | reyssat | 6 | |
| 7 | atome lesatomes[] ={ |
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| 8 | {-1, "e"}, |
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| 9 | {1, "H"}, |
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| 10 | {2, "He"}, |
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| 11 | {3, "Li"}, |
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| 12 | {4, "Be"}, |
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| 13 | {5, "B"}, |
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| 14 | {6, "C"}, |
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| 15 | {7, "N"}, |
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| 16 | {8, "O"}, |
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| 17 | {9, "F"}, |
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| 18 | {10, "Ne"}, |
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| 19 | {11, "Na"}, |
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| 20 | {12, "Mg"}, |
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| 21 | {13, "Al"}, |
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| 22 | {14, "Si"}, |
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| 23 | {15, "P"}, |
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| 24 | {16, "S"}, |
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| 25 | {17, "Cl"}, |
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| 26 | {18, "Ar"}, |
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| 27 | {19, "K"}, |
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| 28 | {20, "Ca"}, |
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| 29 | {21, "Sc"}, |
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| 30 | {22, "Ti"}, |
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| 31 | {23, "V"}, |
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| 32 | {24, "Cr"}, |
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| 33 | {25, "Mn"}, |
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| 34 | {26, "Fe"}, |
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| 35 | {27, "Co"}, |
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| 36 | {28, "Ni"}, |
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| 37 | {29, "Cu"}, |
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| 38 | {30, "Zn"}, |
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| 39 | {31, "Ga"}, |
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| 40 | {32, "Ge"}, |
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| 41 | {33, "As"}, |
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| 42 | {34, "Se"}, |
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| 43 | {35, "Br"}, |
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| 44 | {36, "Kr"}, |
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| 45 | {37, "Rb"}, |
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| 46 | {38, "Sr"}, |
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| 47 | {39, "Y"}, |
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| 48 | {40, "Zr"}, |
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| 49 | {41, "Nb"}, |
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| 50 | {42, "Mo"}, |
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| 51 | {43, "Tc"}, |
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| 52 | {44, "Ru"}, |
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| 53 | {45, "Rh"}, |
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| 54 | {46, "Pd"}, |
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| 55 | {47, "Ag"}, |
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| 56 | {48, "Cd"}, |
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| 57 | {49, "In"}, |
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| 58 | {50, "Sn"}, |
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| 59 | {51, "Sb"}, |
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| 60 | {52, "Te"}, |
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| 61 | {53, "I"}, |
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| 62 | {54, "Xe"}, |
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| 63 | {55, "Cs"}, |
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| 64 | {56, "Ba"}, |
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| 65 | {57, "La"}, |
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| 66 | {58, "Ce"}, |
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| 67 | {59, "Pr"}, |
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| 68 | {60, "Nd"}, |
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| 69 | {61, "Pm"}, |
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| 70 | {62, "Sm"}, |
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| 71 | {63, "Eu"}, |
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| 72 | {64, "Gd"}, |
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| 73 | {65, "Tb"}, |
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| 74 | {66, "Dy"}, |
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| 75 | {67, "Ho"}, |
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| 76 | {68, "Er"}, |
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| 77 | {69, "Tm"}, |
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| 78 | {70, "Yb"}, |
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| 79 | {71, "Lu"}, |
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| 80 | {72, "Hf"}, |
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| 81 | {73, "Ta"}, |
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| 82 | {74, "W"}, |
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| 83 | {75, "Re"}, |
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| 84 | {76, "Os"}, |
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| 85 | {77, "Ir"}, |
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| 86 | {78, "Pt"}, |
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| 87 | {79, "Au"}, |
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| 88 | {80, "Hg"}, |
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| 89 | {81, "Tl"}, |
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| 90 | {82, "Pb"}, |
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| 91 | {83, "Bi"}, |
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| 92 | {84, "Po"}, |
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| 93 | {85, "At"}, |
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| 94 | {86, "Rn"}, |
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| 95 | {87, "Fr"}, |
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| 96 | {88, "Ra"}, |
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| 97 | {89, "Ac"}, |
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| 98 | {90, "Th"}, |
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| 99 | {91, "Pa"}, |
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| 100 | {92, "U"}, |
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| 101 | {93, "Np"}, |
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| 102 | {94, "Pu"}, |
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| 103 | {95, "Am"}, |
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| 104 | {96, "Cm"}, |
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| 105 | {97, "Bk"}, |
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| 106 | {98, "Cf"}, |
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| 107 | {99, "Es"}, |
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| 108 | {100, "Fm"}, |
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| 109 | {101, "Md"}, |
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| 110 | {102, "No"}, |
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| 111 | {103, "Lr"}, |
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| 112 | {104, "Rf"}, |
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| 113 | {105, "Db"}, |
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| 114 | {106, "Sg"}, |
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| 115 | {107, "Bh"}, |
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| 116 | {108, "Hs"}, |
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| 117 | {109, "Mt"}, |
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| 118 | {110, "Uun"}, |
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| 119 | {111, "Uuu"}, |
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| 120 | {112, "Uub"}, |
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| 121 | {113, "Uut"}, |
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| 122 | {114, "Uuq"}, |
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| 123 | {115, "Uup"}, |
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| 124 | {116, "Uuh"}, |
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| 125 | {117, "Uus"}, |
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| 126 | {118, "Uuo"}, |
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| 127 | {0,"fin"} |
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| 128 | }; |
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| 129 | |||
| 130 | std::ostream & Compteur::operator << (std::ostream & o)const{ |
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| 131 | const_iterator i=begin(); |
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| 132 | while (i != end()){ |
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| 133 | o << i->first << " : " << i->second; |
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| 134 | if (++i != end()) o << " "; |
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| 135 | } |
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| 136 | return o; |
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| 137 | } |
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| 138 | |||
| 139 | std::ostream & operator << (std::ostream & o, const Compteur & c){ |
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| 140 | return c.operator << (o); |
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| 141 | } |
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| 142 | |||
| 143 | double AtomeListe::weight(fraction mult)const{ |
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| 144 | const AtomeListe * al; |
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| 145 | double w=0.0; |
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| 104 | bpr | 146 | if(Zed!=0 && Zed!=-1 ){ /* cas où ce n'est pas un groupe ou un électron */ |
| 10 | reyssat | 147 | w=mendelweight(symb)*nb*mult.i/mult.d; |
| 148 | } |
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| 149 | else if (Zed==0){ /* cas d'un groupe */ |
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| 150 | if (group) w+=group->weight(mult*nb); |
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| 151 | } |
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| 152 | if (suiv) w+=suiv->weight(mult); |
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| 153 | return w; |
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| 154 | } |
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| 155 | |||
| 156 | void AtomeListe::compte(Compteur &c, fraction mult)const{ |
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| 157 | const AtomeListe * al; |
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| 104 | bpr | 158 | if(Zed!=0 && Zed!=-1 ){ /* cas où ce n'est pas un groupe ou un électron */ |
| 10 | reyssat | 159 | std::string key(symb); |
| 160 | c[key] +=1.0*nb*mult.i/mult.d; |
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| 161 | } |
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| 162 | else if (Zed==0){ /* cas d'un groupe */ |
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| 163 | if (group) group->compte(c,mult*nb); |
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| 164 | } |
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| 165 | if (suiv) suiv->compte(c,mult); |
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| 166 | } |
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| 167 | |||
| 168 | void AtomeListe::numerote(int n){ |
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| 104 | bpr | 169 | if(Zed!=0){ /* cas où ce n'est pas un groupe */ |
| 10 | reyssat | 170 | no = n; |
| 171 | } |
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| 172 | else if (Zed==0){ /* cas d'un groupe */ |
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| 173 | no = n; |
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| 174 | if (group) group->numerote(); |
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| 175 | } |
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| 176 | if (suiv) suiv->numerote(n+1); |
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| 177 | } |
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| 178 | |||
| 179 | AtomeListe * AtomeListe::triage(AtomeListe * al){ |
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| 180 | AtomeListe * al1; |
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| 104 | bpr | 181 | if(al->Z()!=0){ /* cas où ce n'est pas un groupe */ |
| 10 | reyssat | 182 | if (al->suiv){ |
| 183 | al->suiv = triage(al->suiv); |
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| 184 | } |
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| 185 | while (al->suiv && al->suiv->Zed!=0 && |
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| 186 | strcmp(al->symbole(), al->suiv->symbole()) > 1){ |
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| 187 | al1=al; al=al->suiv; al1->suiv=al->suiv; al->suiv=triage(al1); |
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| 188 | } |
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| 189 | } |
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| 190 | else{ /* cas d'un groupe */ |
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| 191 | if (al->groupe()) al->groupe(triage(al->groupe())); |
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| 192 | } |
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| 193 | return al; |
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| 194 | } |
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| 195 | |||
| 196 | bool operator == (const AtomeListe & a1, const AtomeListe & a2){ |
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| 197 | std::stringstream s1, s2; |
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| 198 | a1.printnorm(s1); |
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| 199 | a2.printnorm(s2); |
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| 104 | bpr | 200 | return s1.str() == s2.str(); |
| 10 | reyssat | 201 | } |
| 202 | |||
| 203 | void AtomeListe::printcount(std::ostream & o, const fraction& n, int multiple=1) const{ |
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| 104 | bpr | 204 | if(Zed!=0){ /* cas où ce n'est pas un groupe */ |
| 10 | reyssat | 205 | o << symb; |
| 206 | o << ':' << n << '*' << multiple*nb; |
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| 207 | } |
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| 208 | else{ /* cas d'un groupe */ |
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| 209 | if (group) group->printcount(o,n,nb); |
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| 210 | } |
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| 211 | if (suiv) {o << ' '; suiv->printcount(o,n,multiple);} |
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| 212 | } |
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| 213 | |||
| 214 | void AtomeListe::printnorm(std::ostream & o) const{ |
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| 215 | if (sqbr) o << "["; |
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| 104 | bpr | 216 | if(Zed!=0){ /* cas où ce n'est pas un groupe */ |
| 10 | reyssat | 217 | o << symb; |
| 218 | if (nb!=1) o << nb; |
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| 219 | } |
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| 220 | else{ /* cas d'un groupe */ |
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| 221 | o << "("; |
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| 222 | if (group) group->printnorm(o); |
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| 223 | o << ")" << nb; |
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| 224 | } |
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| 225 | if (suiv) suiv->printnorm(o); |
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| 226 | if (sqbr) o << "]"; |
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| 227 | } |
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| 228 | |||
| 229 | std::ostream & operator << (std::ostream & o, const AtomeListe & l){ |
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| 230 | int n; |
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| 231 | const AtomeListe * al; |
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| 232 | if (l.sq()) o << "["; |
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| 233 | if(l.Z()>0 || l.Z()<-1){ |
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| 234 | o << l.symbole(); |
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| 235 | } |
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| 104 | bpr | 236 | else if (l.Z()==-1){ // cas de l'électron |
| 10 | reyssat | 237 | o << "e"; |
| 238 | } |
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| 104 | bpr | 239 | else{ // cas des groupes parenthésés |
| 10 | reyssat | 240 | o << "("; |
| 241 | if((al=l.groupe())) o << *al; |
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| 242 | o << ")"; |
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| 243 | } |
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| 244 | if((n=l.getmolecularite())>1) o << "_{" << n << "}"; |
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| 245 | if((al=l.suivant())) o << *al; |
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| 246 | if (l.sq()) o << "]"; |
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| 247 | return o; |
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| 248 | } |
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| 249 | |||
| 104 | bpr | 250 | const char* moltypeStr[] = { "aq", "g", "s" }; |
| 10 | reyssat | 251 | |
| 252 | bool operator == (const Molec & m1, const Molec & m2){ |
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| 253 | return *(m1.al) == *(m2.al) && m1.ch == m2.ch; |
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| 254 | } |
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| 255 | |||
| 256 | const std::string Molec::signature()const{ |
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| 257 | std::ostringstream o; |
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| 258 | o << liste(); |
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| 259 | if (charge()){ |
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| 260 | o << "^{"; |
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| 261 | if(fabs(1.0*charge())!=1) o << fabs(1.0*charge()); |
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| 262 | if(charge()>0) o << "+}"; else o << "-}"; |
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| 263 | } |
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| 264 | if (t != aqueous) o << moltypeStr[t]; |
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| 265 | return std::string (o.str()); |
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| 266 | } |
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| 267 | |||
| 268 | bool Molec::printcount(std::ostream & o, bool first) const{ |
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| 269 | if (!first) o << ", "; |
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| 270 | first=false; |
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| 271 | printnorm(o); |
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| 272 | o << '|'; |
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| 273 | al-> printcount(o,nb); |
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| 274 | return first; |
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| 275 | } |
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| 276 | |||
| 277 | bool Molec::printelec(std::ostream & o, bool first) const{ |
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| 278 | if (!first) o << ", "; |
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| 279 | first=false; |
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| 280 | printnorm(o); |
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| 281 | o << '|'; |
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| 282 | o << nb << '*' << ch; |
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| 283 | return first; |
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| 284 | } |
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| 285 | |||
| 286 | bool Molec::printspecies(std::ostream & o, bool first) const{ |
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| 287 | if (!first) o << ", "; |
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| 288 | first=false; |
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| 289 | printnorm(o); |
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| 290 | return first; |
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| 291 | } |
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| 292 | |||
| 293 | void Molec::printnorm(std::ostream & o)const{ |
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| 294 | if (nb!=1) o << nb << " "; |
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| 295 | al-> printnorm(o); |
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| 296 | if (ch) { |
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| 297 | o << "^"; |
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| 298 | if(fabs(1.0*ch)!=1) o << fabs(1.0*ch); |
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| 299 | if(ch>0) o << "+"; else o << "-"; |
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| 300 | } |
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| 301 | if (!iswater()&&!iselectron()) o << "_" << moltypeStr[t]; |
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| 302 | } |
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| 303 | |||
| 304 | void Molec::coeff( fraction f){ |
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| 305 | nb.i *= f.i; |
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| 306 | nb.d *= f.d; |
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| 307 | nb.simplifie(); |
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| 308 | } |
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| 309 | |||
| 104 | bpr | 310 | bool Molec::printNernst(std::ostream & o, const char * prefix){ |
| 10 | reyssat | 311 | switch(t){ |
| 312 | case sol : return 0; |
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| 313 | case aqueous : |
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| 314 | if (iswater() || iselectron()) return 0; |
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| 315 | o << prefix << "[" << *al; |
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| 316 | if (ch){ |
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| 317 | o << "^{"; |
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| 318 | if(fabs(1.0*ch)!=1) o << fabs(1.0*ch); |
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| 319 | if(ch>0) o << "+}"; else o << "-}"; |
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| 320 | } |
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| 321 | if (t != aqueous) o << "_{" << moltypeStr[t] << "}"; |
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| 322 | o <<"]"; |
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| 323 | if (nb!=1) { |
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| 324 | o << "^{"; |
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| 325 | printNombre(o); |
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| 326 | o << "}"; |
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| 327 | } |
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| 328 | return 1; |
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| 329 | case gas : |
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| 330 | o << prefix << "P_{" << *al << "}"; |
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| 331 | if (nb!=1) { |
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| 332 | o << "^{"; |
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| 333 | printNombre(o); |
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| 334 | o << "}"; |
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| 335 | } |
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| 336 | return 1; |
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| 337 | } |
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| 338 | } |
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| 339 | |||
| 340 | bool Molec::iswater()const{ |
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| 341 | if (t != aqueous) return 0; |
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| 342 | if (signature()==std::string("H_{2}O") || |
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| 343 | signature()==std::string("OH_{2}")) return 1; |
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| 344 | else return 0; |
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| 345 | } |
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| 346 | |||
| 347 | bool Molec::iselectron()const{ |
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| 348 | return (signature()==std::string("e^{-}")); |
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| 349 | } |
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| 350 | |||
| 351 | fraction Molec::nbelectron()const{ |
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| 352 | if (iselectron()) return nb; |
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| 353 | else return fraction(0); |
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| 354 | } |
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| 355 | |||
| 104 | bpr | 356 | void Molec::add(fraction f){ |
| 357 | nb = nb+f; |
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| 358 | } |
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| 359 | |||
| 360 | void Molec::sub(fraction f){ |
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| 361 | nb = nb-f; |
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| 362 | } |
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| 363 | |||
| 10 | reyssat | 364 | void Molec::printNombre(std::ostream & o)const{ |
| 365 | if (nb.d==1){ |
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| 366 | o << nb.i << "\\,"; |
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| 367 | } |
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| 368 | else { |
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| 369 | o << "\\frac{" << nb.i << "}{" << nb.d << "}\\,"; |
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| 370 | } |
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| 371 | } |
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| 372 | |||
| 373 | std::ostream & operator << (std::ostream & o, const Molec & m){ |
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| 374 | if (m.nombre() != 1) m.printNombre(o); |
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| 375 | o << m.liste(); |
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| 376 | if (m.charge()){ |
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| 377 | o << "^{"; |
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| 378 | if(fabs(1.0*m.charge())!=1) o << fabs(1.0*m.charge()); |
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| 379 | if(m.charge()>0) o << "+}"; else o << "-}"; |
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| 380 | } |
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| 381 | if (m.typage() != aqueous) o << "_{" << moltypeStr[m.typage()] << "}"; |
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| 382 | return o; |
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| 383 | } |
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| 384 | |||
| 104 | bpr | 385 | int Membre::findMol(const Molec * m){ |
| 386 | // returns the index of a molecule with the same atomlist if any |
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| 387 | // else returns -1. |
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| 388 | int result=-1; |
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| 389 | for(int i=0; i<size(); i++){ |
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| 390 | if ((*this)[i]->eqMol(m)) result=i; |
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| 391 | } |
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| 392 | return result; |
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| 393 | } |
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| 394 | |||
| 395 | void Membre::addMol(const Molec * m){ |
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| 396 | int i = findMol(m); |
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| 397 | if (i < 0){ |
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| 398 | push_back(new Molec(*m)); |
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| 399 | } else { |
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| 400 | (*this)[i]->add(m->nombre()); |
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| 401 | } |
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| 402 | } |
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| 403 | |||
| 404 | void Membre::addMembre(const Membre * m){ |
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| 405 | for(int i=0; i<m->size(); i++){ |
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| 406 | addMol((*m)[i]); |
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| 407 | } |
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| 408 | } |
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| 409 | |||
| 410 | void Membre::eraseNull(){ |
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| 411 | Membre m(*this); |
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| 412 | clear(); |
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| 413 | for(int i=0; i < m.size();i++){ |
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| 414 | if (m[i]->nombre().i>0) push_back(m[i]); |
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| 415 | } |
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| 416 | } |
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| 417 | |||
| 10 | reyssat | 418 | void Membre::compte(Compteur & c)const{ |
| 419 | for(int i =0; i < size(); i++){ |
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| 420 | operator [] (i)->compte(c); |
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| 421 | } |
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| 422 | } |
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| 423 | |||
| 424 | void Membre::numerote(){ |
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| 425 | for (int i=0; i < size(); i++){ |
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| 426 | operator [](i)->numero(i); |
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| 427 | operator [](i)->liste().numerote(); |
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| 428 | } |
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| 429 | } |
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| 430 | |||
| 431 | void Membre::triage(){ |
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| 432 | int i,j; |
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| 433 | for (i=0; i < size(); i++){ |
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| 434 | operator [](i)->triage(); |
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| 435 | } |
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| 436 | for (i=0; i < size(); i++){ |
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| 437 | for (j=i+1; j < size(); j++){ |
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| 438 | if (operator [](i)->signature() > operator [](j)->signature()){ |
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| 439 | Molec * m = operator [](i); |
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| 440 | operator [](i) = operator [](j); |
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| 441 | operator [](j) = m; |
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| 442 | } |
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| 443 | } |
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| 444 | } |
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| 445 | } |
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| 446 | |||
| 447 | void Membre::printcount(std::ostream & o) const{ |
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| 448 | bool first=true; |
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| 449 | for(int i=0; i < size(); i++){ |
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| 450 | first=operator[](i)->printcount(o,first); |
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| 451 | } |
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| 452 | } |
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| 453 | |||
| 454 | void Membre::printelec(std::ostream & o) const{ |
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| 455 | bool first=true; |
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| 456 | for(int i=0; i < size(); i++){ |
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| 457 | first=operator[](i)->printelec(o,first); |
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| 458 | } |
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| 459 | } |
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| 460 | |||
| 461 | void Membre::printspecies(std::ostream & o) const{ |
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| 462 | bool first=true; |
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| 463 | for(int i=0; i < size(); i++){ |
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| 464 | first=operator[](i)->printspecies(o,first); |
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| 465 | } |
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| 466 | } |
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| 467 | |||
| 468 | void Membre::printnorm(std::ostream & o) const{ |
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| 469 | for(int i=0; i < size(); i++){ |
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| 470 | operator[](i)->printnorm(o); |
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| 471 | if (i < size()-1) o << " + "; |
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| 472 | } |
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| 473 | } |
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| 474 | |||
| 475 | void Membre::printweight(std::ostream & o) const{ |
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| 476 | for(int i=0; i < size(); i++){ |
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| 477 | o << operator[](i)->weight(); |
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| 478 | if (i < size()-1) o << " "; |
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| 479 | } |
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| 480 | } |
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| 481 | |||
| 482 | void Membre::coeff( fraction f){ |
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| 483 | for (int i=0; i<size(); i++) operator[](i)->coeff(f); |
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| 484 | } |
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| 485 | |||
| 486 | int Membre::printableNernst(){ |
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| 487 | int result=0; |
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| 488 | for (int i=0; i<size(); i++) { |
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| 489 | if (operator[](i)->typage() != sol && |
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| 490 | !operator[](i)->iswater() && |
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| 491 | !operator[](i)->iselectron()) result =1; |
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| 492 | } |
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| 493 | return result; |
||
| 494 | } |
||
| 495 | |||
| 496 | bool Membre::redox()const{ |
||
| 497 | for (int i=0; i<size(); i++){ |
||
| 104 | bpr | 498 | if ((*this)[i]->iselectron()) /* c'est un électron */ return 1; |
| 10 | reyssat | 499 | } |
| 500 | return 0; |
||
| 501 | } |
||
| 502 | |||
| 503 | fraction Membre::nbelectron()const{ |
||
| 504 | fraction result(0); |
||
| 505 | |||
| 506 | for(int i = 0; i<size(); i++) result=result+(*this)[i]->nbelectron(); |
||
| 507 | return result; |
||
| 508 | } |
||
| 509 | |||
| 510 | void Membre::printNernst(std::ostream & o){ |
||
| 511 | bool printed = 0; |
||
| 104 | bpr | 512 | const char * prefix=""; |
| 10 | reyssat | 513 | for (int i=0; i<size(); i++) { |
| 514 | if (i>0) prefix="\\,"; |
||
| 515 | if (operator[](i)->printNernst(o, prefix)){ |
||
| 516 | printed = 1; |
||
| 517 | } |
||
| 518 | } |
||
| 519 | if (!printed) o << "1"; |
||
| 520 | } |
||
| 521 | |||
| 522 | std::ostream & operator << (std::ostream & o, const Membre & m){ |
||
| 523 | for(int i=0; i < m.size()-1; i++){ |
||
| 524 | o << *m[i] << "\\,+\\,"; |
||
| 525 | } |
||
| 526 | o << *m[m.size()-1]; |
||
| 527 | return o; |
||
| 528 | } |
||
| 529 | |||
| 530 | Membre operator & (Membre & m1, Membre & m2){ |
||
| 531 | Membre result; |
||
| 104 | bpr | 532 | result.printnorm(std::cout); |
| 10 | reyssat | 533 | fraction min(1); |
| 534 | for(Membre::iterator i = m1.begin(); i < m1.end(); i++){ |
||
| 535 | for(Membre::iterator j = m2.begin(); j < m2.end(); j++){ |
||
| 536 | if (**i == **j){ |
||
| 537 | Molec *m = new Molec(**i); |
||
| 538 | if ((*i)->nb > (*j)->nb){ |
||
| 539 | min=(*j)->nb; |
||
| 540 | }else{ |
||
| 541 | min=(*i)->nb; |
||
| 542 | } |
||
| 543 | m->nb=min; |
||
| 544 | result.push_back(m); |
||
| 545 | } |
||
| 546 | } |
||
| 547 | } |
||
| 548 | return result; |
||
| 549 | } |
||
| 550 | |||
| 551 | Membre operator - (Membre & m1, Membre & m2){ |
||
| 552 | Membre result; |
||
| 553 | fraction diff(1); |
||
| 554 | for(Membre::iterator i = m1.begin(); i < m1.end(); i++){ |
||
| 555 | Molec *m = new Molec(**i); |
||
| 556 | for(Membre::iterator j = m2.begin(); j < m2.end(); j++){ |
||
| 557 | if (**i == **j){ |
||
| 558 | diff=(*i)->nb - (*j)->nb; |
||
| 559 | m->nb=diff; |
||
| 560 | } |
||
| 561 | } |
||
| 562 | result.push_back(m); |
||
| 563 | } |
||
| 564 | return result; |
||
| 565 | } |
||
| 566 | |||
| 104 | bpr | 567 | bool Chemeq::valdefined()const{ |
| 568 | return val > MINVAL; |
||
| 569 | } |
||
| 570 | |||
| 571 | void Chemeq::addChemeq(const Chemeq * c){ |
||
| 572 | if (valdefined() && c->valdefined()){ |
||
| 573 | long double e1=enthalpy(), e2=c->enthalpy(); |
||
| 574 | fraction n1=nbelectron(), n2=c->nbelectron(); |
||
| 575 | long double e = e1+e2; |
||
| 576 | fraction n=n1+n2; |
||
| 577 | if (n.i==0) val=expl(-e/R/T0); |
||
| 578 | else val=-e*n.d/n.i/Faraday; |
||
| 579 | } else { |
||
| 580 | val=MINVAL; |
||
| 581 | } |
||
| 582 | gauche->addMembre(c->gauche); |
||
| 583 | droit->addMembre(c->droit); |
||
| 584 | simplifie(true); |
||
| 585 | } |
||
| 586 | |||
| 587 | void Chemeq::subChemeq(const Chemeq * c){ |
||
| 588 | if (valdefined() && c->valdefined()){ |
||
| 589 | long double e1=enthalpy(), e2=c->enthalpy(); |
||
| 590 | fraction n1=nbelectron(), n2=c->nbelectron(); |
||
| 591 | long double e = e1-e2; |
||
| 592 | fraction n=n1-n2; |
||
| 593 | if (n.i==0) { |
||
| 594 | val=expl(-e/R/T0); |
||
| 595 | } else{ |
||
| 596 | val=-e*n.d/n.i/Faraday; |
||
| 597 | } |
||
| 598 | } else { |
||
| 599 | val=MINVAL; |
||
| 600 | } |
||
| 601 | gauche->addMembre(c->droit); |
||
| 602 | droit->addMembre(c->gauche); |
||
| 603 | simplifie(true); |
||
| 604 | } |
||
| 605 | |||
| 606 | long double Chemeq::enthalpy() const{ |
||
| 607 | fraction n=nbelectron(); |
||
| 608 | if (redox()){ |
||
| 609 | return -val*n.i/n.d*Faraday; |
||
| 610 | } else { |
||
| 611 | return -R*T0*logl(val); |
||
| 612 | } |
||
| 613 | } |
||
| 614 | |||
| 615 | void Chemeq::simplifie(bool tri=false){ |
||
| 616 | Membre communs(*gauche & *droit); |
||
| 617 | if (communs.size()>0){ |
||
| 618 | Membre * g, *d; |
||
| 619 | g= new Membre(*gauche - communs); |
||
| 620 | d= new Membre(*droit - communs); |
||
| 621 | delete gauche; |
||
| 622 | delete droit; |
||
| 623 | gauche=g; |
||
| 624 | droit =d; |
||
| 625 | } |
||
| 626 | gauche->eraseNull(); |
||
| 627 | droit->eraseNull(); |
||
| 628 | if (tri){ |
||
| 629 | numerote(); |
||
| 630 | triage(); |
||
| 631 | } |
||
| 632 | } |
||
| 633 | |||
| 10 | reyssat | 634 | void Chemeq::printnorm(std::ostream & o){ |
| 635 | gauche->printnorm(o); |
||
| 636 | o << " -> "; |
||
| 637 | droit->printnorm(o); |
||
| 104 | bpr | 638 | if (val>MINVAL){ |
| 10 | reyssat | 639 | o << " ("; |
| 640 | if (cste!=std::string("")) o << cste << " = "; |
||
| 641 | o << val; |
||
| 642 | if (redox()) o << " V"; |
||
| 643 | o << ")"; |
||
| 644 | } |
||
| 645 | } |
||
| 646 | |||
| 647 | void Chemeq::printcount(std::ostream & o) const { |
||
| 648 | gauche->printcount(o); |
||
| 649 | o << "; "; |
||
| 650 | droit->printcount(o); |
||
| 651 | } |
||
| 652 | |||
| 653 | void Chemeq::printelec(std::ostream & o) const { |
||
| 654 | gauche->printelec(o); |
||
| 655 | o << "; "; |
||
| 656 | droit->printelec(o); |
||
| 657 | } |
||
| 658 | |||
| 659 | void Chemeq::printspecies(std::ostream & o) const { |
||
| 660 | gauche->printspecies(o); |
||
| 661 | o << "; "; |
||
| 662 | droit->printspecies(o); |
||
| 663 | } |
||
| 664 | |||
| 665 | void Chemeq::printweight(std::ostream & o) const{ |
||
| 666 | gauche->printweight(o); |
||
| 667 | o << " "; |
||
| 668 | droit->printweight(o); |
||
| 669 | } |
||
| 670 | |||
| 671 | std::string Chemeq::equilibre(){ |
||
| 672 | std::ostringstream s; |
||
| 673 | Compteur cpg, cpd; |
||
| 674 | gauche->compte(cpg); |
||
| 675 | droit->compte(cpd); |
||
| 676 | if(cpg==cpd) s << "OK"; |
||
| 677 | else s << "ERROR " << cpg << " / " << cpd; |
||
| 678 | return std::string(s.str()); |
||
| 679 | } |
||
| 680 | |||
| 681 | void Chemeq::coeff1(){ |
||
| 682 | fraction mult = gauche->operator[](0)->nombre(); |
||
| 683 | mult.inverse(); |
||
| 684 | gauche->coeff(mult); |
||
| 685 | droit->coeff(mult); |
||
| 104 | bpr | 686 | simplifie(); |
| 110 | bpr | 687 | if (!redox() && valdefined()){ |
| 104 | bpr | 688 | val = val*mult.i/mult.d; |
| 10 | reyssat | 689 | } |
| 104 | bpr | 690 | } |
| 691 | |||
| 692 | void Chemeq::multiply(int num, int den){ |
||
| 693 | fraction mult(num,den); |
||
| 694 | gauche->coeff(mult); |
||
| 695 | droit->coeff(mult); |
||
| 696 | simplifie(); |
||
| 110 | bpr | 697 | if (!redox() && valdefined()){ |
| 10 | reyssat | 698 | val = val*mult.i/mult.d; |
| 699 | } |
||
| 700 | } |
||
| 701 | |||
| 702 | bool Chemeq::redox()const{ |
||
| 703 | return gauche->redox() || droit->redox(); |
||
| 704 | } |
||
| 705 | |||
| 706 | void Chemeq::printNernst(std::ostream & o){ |
||
| 707 | Membre * ga, * dr; |
||
| 708 | if (!redox()){ |
||
| 709 | if (gauche->printableNernst()){ |
||
| 710 | o << "\\frac{"; |
||
| 711 | droit->printNernst(o); |
||
| 712 | o << "}{"; |
||
| 713 | gauche->printNernst(o); |
||
| 714 | o << "}"; |
||
| 715 | } |
||
| 716 | else { |
||
| 717 | droit->printNernst(o); |
||
| 718 | } |
||
| 104 | bpr | 719 | if (val > MINVAL) { |
| 10 | reyssat | 720 | o << "\\,=\\,"; |
| 721 | if (cste!=std::string("")) o << cste << "\\,=\\,"; |
||
| 104 | bpr | 722 | o << valeur_latex(); |
| 10 | reyssat | 723 | } |
| 724 | else{ |
||
| 725 | o << "\\,=\\,K"; |
||
| 726 | } |
||
| 727 | } |
||
| 104 | bpr | 728 | else{ /* c'est une réaction redox */ |
| 10 | reyssat | 729 | o << "E\\,=\\,"; |
| 104 | bpr | 730 | if (val > MINVAL) { |
| 10 | reyssat | 731 | o << val; |
| 732 | } |
||
| 733 | else{ |
||
| 734 | o << "E_{0}"; |
||
| 735 | } |
||
| 736 | o << "\\,+\\,\\frac{R\\,T}{"; |
||
| 737 | o << gauche->nbelectron()+droit->nbelectron() << "\\,F}"; |
||
| 738 | o << "\\log"; |
||
| 104 | bpr | 739 | if (gauche->redox()){ /* c'est une réduction */ |
| 10 | reyssat | 740 | ga=gauche; dr=droit; |
| 741 | } |
||
| 742 | else{ /* c'est une oxydation */ |
||
| 743 | ga=droit; dr=gauche; |
||
| 744 | } |
||
| 745 | if (dr->printableNernst()){ |
||
| 746 | o << "\\frac{"; |
||
| 747 | ga->printNernst(o); |
||
| 748 | o << "}{"; |
||
| 749 | dr->printNernst(o); |
||
| 750 | o << "}"; |
||
| 751 | } |
||
| 752 | else { |
||
| 753 | o << "("; |
||
| 754 | ga->printNernst(o); |
||
| 755 | o << ")"; |
||
| 756 | } |
||
| 757 | } |
||
| 758 | } |
||
| 759 | |||
| 104 | bpr | 760 | std::string Chemeq::valeur_latex()const{ |
| 761 | std::ostringstream so; |
||
| 762 | so << val; |
||
| 763 | std::string s(so.str()); |
||
| 764 | std::string::size_type epos=s.find('e',0); |
||
| 765 | if (epos!=std::string::npos){ |
||
| 766 | s.erase(epos,1); |
||
| 767 | s.insert(epos,"\\times 10^{"); |
||
| 768 | s=s+"}"; |
||
| 769 | } |
||
| 770 | return (std::string) s; |
||
| 771 | } |
||
| 772 | |||
| 10 | reyssat | 773 | std::ostream & operator << (std::ostream & o, const Chemeq & c){ |
| 774 | o << *c.membregauche() << "\\,\\rightarrow\\," << *c.membredroit(); |
||
| 104 | bpr | 775 | if (c.valeur() > MINVAL) { |
| 10 | reyssat | 776 | o << "\\,("; |
| 777 | if (c.constante()!=std::string("")) o << c.constante() << "\\,=\\,"; |
||
| 104 | bpr | 778 | o << c.valeur_latex(); |
| 10 | reyssat | 779 | if (c.redox()) o << " V"; |
| 780 | o << ")"; |
||
| 781 | } |
||
| 782 | return o; |
||
| 783 | } |
||
| 784 | |||
| 785 | std::ostream & operator << (std::ostream & o, fraction f){ |
||
| 786 | o << f.i; |
||
| 787 | if (f.d!=1) o << '/' << f.d; |
||
| 788 | return o; |
||
| 789 | } |
||
| 790 | |||
| 791 | fraction operator * (fraction f, int m){ |
||
| 792 | fraction result = fraction(f.i*m, f.d); |
||
| 793 | result.simplifie(); |
||
| 794 | return result; |
||
| 795 | } |
||
| 796 | |||
| 797 | fraction operator * (int m, fraction f){ |
||
| 798 | fraction result = fraction(f.i*m, f.d); |
||
| 799 | result.simplifie(); |
||
| 800 | return result; |
||
| 801 | } |
||
| 802 | |||
| 803 | fraction operator * (fraction f, fraction m) |
||
| 804 | { |
||
| 805 | fraction result = fraction(f.i*m.i, f.d*m.d); |
||
| 806 | result.simplifie(); |
||
| 807 | return result; |
||
| 808 | } |
||
| 809 | |||
| 810 | fraction operator + (fraction f, fraction g){ |
||
| 811 | fraction result = fraction(f.i*g.d+g.i*f.d, f.d*g.d); |
||
| 812 | result.simplifie(); |
||
| 813 | return result; |
||
| 814 | } |
||
| 815 | |||
| 816 | fraction operator - (fraction f, fraction g){ |
||
| 817 | fraction result = fraction(f.i*g.d-g.i*f.d, f.d*g.d); |
||
| 818 | result.simplifie(); |
||
| 819 | return result; |
||
| 820 | } |
||
| 821 | |||
| 104 | bpr | 822 | const fraction & minFraction(const fraction& f1, const fraction &f2){ |
| 823 | if (f1.i*f2.d > f2.i*f1.d) return f1; |
||
| 824 | else return f2; |
||
| 825 | } |
||
| 826 | |||
| 10 | reyssat | 827 | void fraction::simplifie(){ |
| 828 | int maxprem = 23; |
||
| 829 | int premiers[]={2,3,5,7,11,13,17,19,23,29}; |
||
| 830 | int n; |
||
| 831 | |||
| 832 | for (n=0; premiers[n]<= maxprem; n++){ |
||
| 833 | while (i % premiers[n] == 0 && d % premiers[n] == 0){ |
||
| 834 | i /= premiers[n]; d /= premiers[n]; |
||
| 835 | } |
||
| 836 | } |
||
| 837 | } |
||
| 838 | |||
| 839 | bool operator > (fraction f, int i){ |
||
| 840 | return f.i > f.d*i; |
||
| 841 | } |
||
| 842 | |||
| 843 | bool operator > (fraction f1, fraction f2){ |
||
| 844 | return f1.i*f2.d > f1.d*f2.i; |
||
| 845 | } |
||
| 846 | |||
| 847 | bool operator != (fraction f, int i){ |
||
| 848 | return f.i != f.d*i; |
||
| 849 | } |
||
| 850 | |||
| 851 | double mendelweight(int i){ |
||
| 852 | if (i>=0) return strtod (table[i].info[WEIGHT],0); else return 0.0; |
||
| 853 | } |
||
| 854 | |||
| 855 | int findmendel(const char * symb){ |
||
| 856 | int i=0; |
||
| 857 | while (table[i].info[0] && strcmp(table[i].info[SYMBOL], symb) != 0) i++; |
||
| 858 | if (table[i].info[0]) return i; else return -1; |
||
| 859 | } |
||
| 860 | |||
| 861 | double mendelweight(const char * symb){ |
||
| 862 | int i; |
||
| 863 | i = findmendel(symb); |
||
| 864 | return mendelweight(i); |
||
| 865 | } |