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Rev | Author | Line No. | Line |
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104 | bpr | 1 | // -*- coding: utf-8 -*- |
10 | reyssat | 2 | #include "chemeq.h" |
472 | georgesk | 3 | #include <cmath> |
4 | #include <cstdlib> |
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10 | reyssat | 5 | |
6 | atome lesatomes[] ={ |
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7 | {-1, "e"}, |
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8 | {1, "H"}, |
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9 | {2, "He"}, |
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10 | {3, "Li"}, |
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11 | {4, "Be"}, |
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12 | {5, "B"}, |
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13 | {6, "C"}, |
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14 | {7, "N"}, |
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15 | {8, "O"}, |
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16 | {9, "F"}, |
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17 | {10, "Ne"}, |
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18 | {11, "Na"}, |
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19 | {12, "Mg"}, |
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20 | {13, "Al"}, |
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21 | {14, "Si"}, |
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22 | {15, "P"}, |
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23 | {16, "S"}, |
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24 | {17, "Cl"}, |
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25 | {18, "Ar"}, |
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26 | {19, "K"}, |
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27 | {20, "Ca"}, |
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28 | {21, "Sc"}, |
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29 | {22, "Ti"}, |
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30 | {23, "V"}, |
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31 | {24, "Cr"}, |
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32 | {25, "Mn"}, |
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33 | {26, "Fe"}, |
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34 | {27, "Co"}, |
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35 | {28, "Ni"}, |
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36 | {29, "Cu"}, |
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37 | {30, "Zn"}, |
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38 | {31, "Ga"}, |
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39 | {32, "Ge"}, |
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40 | {33, "As"}, |
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41 | {34, "Se"}, |
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42 | {35, "Br"}, |
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43 | {36, "Kr"}, |
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44 | {37, "Rb"}, |
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45 | {38, "Sr"}, |
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46 | {39, "Y"}, |
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47 | {40, "Zr"}, |
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48 | {41, "Nb"}, |
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49 | {42, "Mo"}, |
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50 | {43, "Tc"}, |
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51 | {44, "Ru"}, |
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52 | {45, "Rh"}, |
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53 | {46, "Pd"}, |
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54 | {47, "Ag"}, |
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55 | {48, "Cd"}, |
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56 | {49, "In"}, |
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57 | {50, "Sn"}, |
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58 | {51, "Sb"}, |
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59 | {52, "Te"}, |
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60 | {53, "I"}, |
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61 | {54, "Xe"}, |
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62 | {55, "Cs"}, |
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63 | {56, "Ba"}, |
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64 | {57, "La"}, |
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65 | {58, "Ce"}, |
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66 | {59, "Pr"}, |
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67 | {60, "Nd"}, |
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68 | {61, "Pm"}, |
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69 | {62, "Sm"}, |
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70 | {63, "Eu"}, |
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71 | {64, "Gd"}, |
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72 | {65, "Tb"}, |
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73 | {66, "Dy"}, |
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74 | {67, "Ho"}, |
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75 | {68, "Er"}, |
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76 | {69, "Tm"}, |
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77 | {70, "Yb"}, |
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78 | {71, "Lu"}, |
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79 | {72, "Hf"}, |
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80 | {73, "Ta"}, |
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81 | {74, "W"}, |
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82 | {75, "Re"}, |
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83 | {76, "Os"}, |
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84 | {77, "Ir"}, |
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85 | {78, "Pt"}, |
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86 | {79, "Au"}, |
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87 | {80, "Hg"}, |
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88 | {81, "Tl"}, |
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89 | {82, "Pb"}, |
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90 | {83, "Bi"}, |
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91 | {84, "Po"}, |
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92 | {85, "At"}, |
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93 | {86, "Rn"}, |
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94 | {87, "Fr"}, |
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95 | {88, "Ra"}, |
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96 | {89, "Ac"}, |
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97 | {90, "Th"}, |
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98 | {91, "Pa"}, |
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99 | {92, "U"}, |
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100 | {93, "Np"}, |
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101 | {94, "Pu"}, |
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102 | {95, "Am"}, |
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103 | {96, "Cm"}, |
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104 | {97, "Bk"}, |
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105 | {98, "Cf"}, |
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106 | {99, "Es"}, |
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107 | {100, "Fm"}, |
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108 | {101, "Md"}, |
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109 | {102, "No"}, |
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110 | {103, "Lr"}, |
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111 | {104, "Rf"}, |
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112 | {105, "Db"}, |
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113 | {106, "Sg"}, |
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114 | {107, "Bh"}, |
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115 | {108, "Hs"}, |
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116 | {109, "Mt"}, |
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117 | {110, "Uun"}, |
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118 | {111, "Uuu"}, |
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119 | {112, "Uub"}, |
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120 | {113, "Uut"}, |
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121 | {114, "Uuq"}, |
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122 | {115, "Uup"}, |
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123 | {116, "Uuh"}, |
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124 | {117, "Uus"}, |
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125 | {118, "Uuo"}, |
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126 | {0,"fin"} |
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127 | }; |
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128 | |||
129 | std::ostream & Compteur::operator << (std::ostream & o)const{ |
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130 | const_iterator i=begin(); |
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131 | while (i != end()){ |
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132 | o << i->first << " : " << i->second; |
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133 | if (++i != end()) o << " "; |
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134 | } |
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135 | return o; |
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136 | } |
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137 | |||
138 | std::ostream & operator << (std::ostream & o, const Compteur & c){ |
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139 | return c.operator << (o); |
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140 | } |
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141 | |||
142 | double AtomeListe::weight(fraction mult)const{ |
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143 | const AtomeListe * al; |
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144 | double w=0.0; |
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104 | bpr | 145 | if(Zed!=0 && Zed!=-1 ){ /* cas où ce n'est pas un groupe ou un électron */ |
10 | reyssat | 146 | w=mendelweight(symb)*nb*mult.i/mult.d; |
147 | } |
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148 | else if (Zed==0){ /* cas d'un groupe */ |
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149 | if (group) w+=group->weight(mult*nb); |
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150 | } |
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151 | if (suiv) w+=suiv->weight(mult); |
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152 | return w; |
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153 | } |
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154 | |||
155 | void AtomeListe::compte(Compteur &c, fraction mult)const{ |
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156 | const AtomeListe * al; |
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104 | bpr | 157 | if(Zed!=0 && Zed!=-1 ){ /* cas où ce n'est pas un groupe ou un électron */ |
10 | reyssat | 158 | std::string key(symb); |
159 | c[key] +=1.0*nb*mult.i/mult.d; |
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160 | } |
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161 | else if (Zed==0){ /* cas d'un groupe */ |
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162 | if (group) group->compte(c,mult*nb); |
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163 | } |
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164 | if (suiv) suiv->compte(c,mult); |
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165 | } |
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166 | |||
167 | void AtomeListe::numerote(int n){ |
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104 | bpr | 168 | if(Zed!=0){ /* cas où ce n'est pas un groupe */ |
10 | reyssat | 169 | no = n; |
170 | } |
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171 | else if (Zed==0){ /* cas d'un groupe */ |
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172 | no = n; |
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173 | if (group) group->numerote(); |
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174 | } |
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175 | if (suiv) suiv->numerote(n+1); |
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176 | } |
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177 | |||
178 | AtomeListe * AtomeListe::triage(AtomeListe * al){ |
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179 | AtomeListe * al1; |
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104 | bpr | 180 | if(al->Z()!=0){ /* cas où ce n'est pas un groupe */ |
10 | reyssat | 181 | if (al->suiv){ |
182 | al->suiv = triage(al->suiv); |
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183 | } |
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184 | while (al->suiv && al->suiv->Zed!=0 && |
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185 | strcmp(al->symbole(), al->suiv->symbole()) > 1){ |
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186 | al1=al; al=al->suiv; al1->suiv=al->suiv; al->suiv=triage(al1); |
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187 | } |
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188 | } |
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189 | else{ /* cas d'un groupe */ |
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190 | if (al->groupe()) al->groupe(triage(al->groupe())); |
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191 | } |
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192 | return al; |
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193 | } |
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194 | |||
820 | georgesk | 195 | bool AtomeListe::isEqual(const AtomeListe & a2) const { |
10 | reyssat | 196 | std::stringstream s1, s2; |
820 | georgesk | 197 | printnorm(s1); |
10 | reyssat | 198 | a2.printnorm(s2); |
104 | bpr | 199 | return s1.str() == s2.str(); |
10 | reyssat | 200 | } |
201 | |||
202 | void AtomeListe::printcount(std::ostream & o, const fraction& n, int multiple=1) const{ |
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104 | bpr | 203 | if(Zed!=0){ /* cas où ce n'est pas un groupe */ |
10 | reyssat | 204 | o << symb; |
205 | o << ':' << n << '*' << multiple*nb; |
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206 | } |
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207 | else{ /* cas d'un groupe */ |
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208 | if (group) group->printcount(o,n,nb); |
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209 | } |
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210 | if (suiv) {o << ' '; suiv->printcount(o,n,multiple);} |
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211 | } |
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212 | |||
213 | void AtomeListe::printnorm(std::ostream & o) const{ |
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214 | if (sqbr) o << "["; |
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104 | bpr | 215 | if(Zed!=0){ /* cas où ce n'est pas un groupe */ |
10 | reyssat | 216 | o << symb; |
217 | if (nb!=1) o << nb; |
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218 | } |
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219 | else{ /* cas d'un groupe */ |
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220 | o << "("; |
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221 | if (group) group->printnorm(o); |
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222 | o << ")" << nb; |
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223 | } |
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224 | if (suiv) suiv->printnorm(o); |
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225 | if (sqbr) o << "]"; |
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226 | } |
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227 | |||
228 | std::ostream & operator << (std::ostream & o, const AtomeListe & l){ |
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229 | int n; |
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230 | const AtomeListe * al; |
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231 | if (l.sq()) o << "["; |
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232 | if(l.Z()>0 || l.Z()<-1){ |
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233 | o << l.symbole(); |
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234 | } |
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104 | bpr | 235 | else if (l.Z()==-1){ // cas de l'électron |
10 | reyssat | 236 | o << "e"; |
237 | } |
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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 | |||
104 | bpr | 249 | const char* moltypeStr[] = { "aq", "g", "s" }; |
10 | reyssat | 250 | |
251 | const std::string Molec::signature()const{ |
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252 | std::ostringstream o; |
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253 | o << liste(); |
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254 | if (charge()){ |
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255 | o << "^{"; |
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256 | if(fabs(1.0*charge())!=1) o << fabs(1.0*charge()); |
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257 | if(charge()>0) o << "+}"; else o << "-}"; |
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258 | } |
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259 | if (t != aqueous) o << moltypeStr[t]; |
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260 | return std::string (o.str()); |
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261 | } |
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262 | |||
263 | bool Molec::printcount(std::ostream & o, bool first) const{ |
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264 | if (!first) o << ", "; |
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265 | first=false; |
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266 | printnorm(o); |
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267 | o << '|'; |
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268 | al-> printcount(o,nb); |
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269 | return first; |
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270 | } |
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271 | |||
272 | bool Molec::printelec(std::ostream & o, bool first) const{ |
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273 | if (!first) o << ", "; |
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274 | first=false; |
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275 | printnorm(o); |
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276 | o << '|'; |
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277 | o << nb << '*' << ch; |
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278 | return first; |
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279 | } |
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280 | |||
281 | bool Molec::printspecies(std::ostream & o, bool first) const{ |
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282 | if (!first) o << ", "; |
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283 | first=false; |
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284 | printnorm(o); |
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285 | return first; |
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286 | } |
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287 | |||
288 | void Molec::printnorm(std::ostream & o)const{ |
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289 | if (nb!=1) o << nb << " "; |
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290 | al-> printnorm(o); |
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291 | if (ch) { |
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292 | o << "^"; |
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293 | if(fabs(1.0*ch)!=1) o << fabs(1.0*ch); |
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294 | if(ch>0) o << "+"; else o << "-"; |
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295 | } |
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296 | if (!iswater()&&!iselectron()) o << "_" << moltypeStr[t]; |
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297 | } |
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298 | |||
299 | void Molec::coeff( fraction f){ |
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300 | nb.i *= f.i; |
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301 | nb.d *= f.d; |
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302 | nb.simplifie(); |
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303 | } |
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304 | |||
104 | bpr | 305 | bool Molec::printNernst(std::ostream & o, const char * prefix){ |
10 | reyssat | 306 | switch(t){ |
307 | case sol : return 0; |
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308 | case aqueous : |
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309 | if (iswater() || iselectron()) return 0; |
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310 | o << prefix << "[" << *al; |
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311 | if (ch){ |
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312 | o << "^{"; |
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313 | if(fabs(1.0*ch)!=1) o << fabs(1.0*ch); |
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314 | if(ch>0) o << "+}"; else o << "-}"; |
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315 | } |
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316 | if (t != aqueous) o << "_{" << moltypeStr[t] << "}"; |
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317 | o <<"]"; |
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318 | if (nb!=1) { |
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319 | o << "^{"; |
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320 | printNombre(o); |
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321 | o << "}"; |
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322 | } |
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323 | return 1; |
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324 | case gas : |
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325 | o << prefix << "P_{" << *al << "}"; |
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326 | if (nb!=1) { |
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327 | o << "^{"; |
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328 | printNombre(o); |
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329 | o << "}"; |
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330 | } |
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331 | return 1; |
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332 | } |
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333 | } |
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334 | |||
472 | georgesk | 335 | bool Molec::printNernstWIMS(std::ostream & o, bool wantedlatex){ |
336 | if (iswater() || iselectron()) { |
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337 | return false; |
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338 | } |
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339 | switch(t){ |
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340 | case sol : { |
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341 | return false; |
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342 | } |
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343 | case aqueous : |
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344 | if(wantedlatex){ |
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345 | o << "[" << *al; |
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346 | }else{ |
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347 | o << "["; al->printnorm(o); |
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348 | } |
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349 | if (ch){ |
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350 | if(wantedlatex){ |
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351 | o << "^{"; |
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352 | }else{ |
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353 | o << "^"; |
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354 | } |
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355 | if(fabs(1.0*ch)!=1) o << fabs(1.0*ch); |
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356 | if(wantedlatex){ |
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357 | if(ch>0) o << "+}"; else o << "-}"; |
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358 | }else{ |
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359 | if(ch>0) o << "+"; else o << "-"; |
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360 | } |
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361 | } |
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362 | o <<"]"; |
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363 | if (nb!=1) { |
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364 | if(wantedlatex){ |
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365 | o << "^{"; |
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366 | if (nb.d==1){ |
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367 | o << nb.i ; |
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368 | } |
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369 | else { |
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370 | o << "\\frac{" << nb.i << "}{" << nb.d << "}"; |
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371 | } |
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372 | o << "}"; |
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373 | }else{ |
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374 | o << "^" << nb; |
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375 | } |
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376 | } |
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377 | return true; |
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378 | case gas : |
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379 | if(wantedlatex){ |
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380 | o << "P_{" << *al << "}"; |
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381 | }else{ |
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382 | o << "P_"; al->printnorm(o); |
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383 | } |
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384 | if (nb!=1) { |
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385 | if(wantedlatex){ |
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386 | o << "^{"; |
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387 | if (nb.d==1){ |
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388 | o << nb.i ; |
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389 | } |
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390 | else { |
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391 | o << "\\frac{" << nb.i << "}{" << nb.d << "}"; |
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392 | } |
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393 | o << "}"; |
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394 | }else{ |
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395 | o << "^" << nb; |
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396 | } |
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397 | } |
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398 | return true; |
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399 | } |
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400 | return false; |
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401 | } |
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402 | |||
10 | reyssat | 403 | bool Molec::iswater()const{ |
404 | if (t != aqueous) return 0; |
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405 | if (signature()==std::string("H_{2}O") || |
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406 | signature()==std::string("OH_{2}")) return 1; |
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407 | else return 0; |
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408 | } |
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409 | |||
410 | bool Molec::iselectron()const{ |
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411 | return (signature()==std::string("e^{-}")); |
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412 | } |
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413 | |||
414 | fraction Molec::nbelectron()const{ |
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415 | if (iselectron()) return nb; |
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416 | else return fraction(0); |
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417 | } |
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418 | |||
104 | bpr | 419 | void Molec::add(fraction f){ |
420 | nb = nb+f; |
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421 | } |
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422 | |||
423 | void Molec::sub(fraction f){ |
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424 | nb = nb-f; |
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425 | } |
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426 | |||
10 | reyssat | 427 | void Molec::printNombre(std::ostream & o)const{ |
428 | if (nb.d==1){ |
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429 | o << nb.i << "\\,"; |
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430 | } |
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431 | else { |
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432 | o << "\\frac{" << nb.i << "}{" << nb.d << "}\\,"; |
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433 | } |
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434 | } |
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435 | |||
436 | std::ostream & operator << (std::ostream & o, const Molec & m){ |
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437 | if (m.nombre() != 1) m.printNombre(o); |
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438 | o << m.liste(); |
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439 | if (m.charge()){ |
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440 | o << "^{"; |
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441 | if(fabs(1.0*m.charge())!=1) o << fabs(1.0*m.charge()); |
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442 | if(m.charge()>0) o << "+}"; else o << "-}"; |
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443 | } |
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444 | if (m.typage() != aqueous) o << "_{" << moltypeStr[m.typage()] << "}"; |
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445 | return o; |
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446 | } |
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447 | |||
104 | bpr | 448 | int Membre::findMol(const Molec * m){ |
449 | // returns the index of a molecule with the same atomlist if any |
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450 | // else returns -1. |
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451 | int result=-1; |
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452 | for(int i=0; i<size(); i++){ |
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453 | if ((*this)[i]->eqMol(m)) result=i; |
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454 | } |
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455 | return result; |
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456 | } |
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457 | |||
458 | void Membre::addMol(const Molec * m){ |
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459 | int i = findMol(m); |
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460 | if (i < 0){ |
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461 | push_back(new Molec(*m)); |
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462 | } else { |
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463 | (*this)[i]->add(m->nombre()); |
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464 | } |
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465 | } |
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466 | |||
467 | void Membre::addMembre(const Membre * m){ |
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468 | for(int i=0; i<m->size(); i++){ |
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469 | addMol((*m)[i]); |
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470 | } |
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471 | } |
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472 | |||
473 | void Membre::eraseNull(){ |
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474 | Membre m(*this); |
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475 | clear(); |
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476 | for(int i=0; i < m.size();i++){ |
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477 | if (m[i]->nombre().i>0) push_back(m[i]); |
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478 | } |
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479 | } |
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480 | |||
10 | reyssat | 481 | void Membre::compte(Compteur & c)const{ |
482 | for(int i =0; i < size(); i++){ |
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483 | operator [] (i)->compte(c); |
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484 | } |
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485 | } |
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486 | |||
487 | void Membre::numerote(){ |
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488 | for (int i=0; i < size(); i++){ |
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489 | operator [](i)->numero(i); |
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490 | operator [](i)->liste().numerote(); |
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491 | } |
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492 | } |
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493 | |||
494 | void Membre::triage(){ |
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495 | int i,j; |
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496 | for (i=0; i < size(); i++){ |
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497 | operator [](i)->triage(); |
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498 | } |
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499 | for (i=0; i < size(); i++){ |
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500 | for (j=i+1; j < size(); j++){ |
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501 | if (operator [](i)->signature() > operator [](j)->signature()){ |
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502 | Molec * m = operator [](i); |
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503 | operator [](i) = operator [](j); |
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504 | operator [](j) = m; |
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505 | } |
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506 | } |
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507 | } |
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508 | } |
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509 | |||
510 | void Membre::printcount(std::ostream & o) const{ |
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511 | bool first=true; |
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512 | for(int i=0; i < size(); i++){ |
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513 | first=operator[](i)->printcount(o,first); |
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514 | } |
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515 | } |
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516 | |||
517 | void Membre::printelec(std::ostream & o) const{ |
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518 | bool first=true; |
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519 | for(int i=0; i < size(); i++){ |
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520 | first=operator[](i)->printelec(o,first); |
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521 | } |
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522 | } |
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523 | |||
524 | void Membre::printspecies(std::ostream & o) const{ |
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525 | bool first=true; |
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526 | for(int i=0; i < size(); i++){ |
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527 | first=operator[](i)->printspecies(o,first); |
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528 | } |
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529 | } |
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530 | |||
531 | void Membre::printnorm(std::ostream & o) const{ |
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532 | for(int i=0; i < size(); i++){ |
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533 | operator[](i)->printnorm(o); |
||
534 | if (i < size()-1) o << " + "; |
||
535 | } |
||
536 | } |
||
537 | |||
538 | void Membre::printweight(std::ostream & o) const{ |
||
539 | for(int i=0; i < size(); i++){ |
||
540 | o << operator[](i)->weight(); |
||
541 | if (i < size()-1) o << " "; |
||
542 | } |
||
543 | } |
||
544 | |||
545 | void Membre::coeff( fraction f){ |
||
546 | for (int i=0; i<size(); i++) operator[](i)->coeff(f); |
||
547 | } |
||
548 | |||
549 | int Membre::printableNernst(){ |
||
550 | int result=0; |
||
551 | for (int i=0; i<size(); i++) { |
||
552 | if (operator[](i)->typage() != sol && |
||
553 | !operator[](i)->iswater() && |
||
554 | !operator[](i)->iselectron()) result =1; |
||
555 | } |
||
556 | return result; |
||
557 | } |
||
558 | |||
559 | bool Membre::redox()const{ |
||
560 | for (int i=0; i<size(); i++){ |
||
104 | bpr | 561 | if ((*this)[i]->iselectron()) /* c'est un électron */ return 1; |
10 | reyssat | 562 | } |
563 | return 0; |
||
564 | } |
||
565 | |||
566 | fraction Membre::nbelectron()const{ |
||
567 | fraction result(0); |
||
568 | |||
569 | for(int i = 0; i<size(); i++) result=result+(*this)[i]->nbelectron(); |
||
570 | return result; |
||
571 | } |
||
572 | |||
573 | void Membre::printNernst(std::ostream & o){ |
||
574 | bool printed = 0; |
||
104 | bpr | 575 | const char * prefix=""; |
10 | reyssat | 576 | for (int i=0; i<size(); i++) { |
577 | if (i>0) prefix="\\,"; |
||
578 | if (operator[](i)->printNernst(o, prefix)){ |
||
579 | printed = 1; |
||
580 | } |
||
581 | } |
||
582 | if (!printed) o << "1"; |
||
583 | } |
||
584 | |||
472 | georgesk | 585 | void Membre::printNernstWIMS(std::ostream & o, bool wantedlatex){ |
586 | bool printed = false; |
||
587 | bool addcomma = false; |
||
588 | for (int i=0; i<size(); i++) { |
||
589 | std::ostringstream w; |
||
590 | if (operator[](i)->printNernstWIMS(w,wantedlatex)){ |
||
591 | if (addcomma) o << ", "; |
||
592 | o << w.str(); |
||
593 | printed = true; |
||
594 | addcomma = true; |
||
595 | } else { |
||
596 | addcomma = false; |
||
597 | } |
||
598 | } |
||
599 | if (!printed) o << "1"; |
||
600 | } |
||
601 | |||
10 | reyssat | 602 | std::ostream & operator << (std::ostream & o, const Membre & m){ |
603 | for(int i=0; i < m.size()-1; i++){ |
||
604 | o << *m[i] << "\\,+\\,"; |
||
605 | } |
||
606 | o << *m[m.size()-1]; |
||
607 | return o; |
||
608 | } |
||
609 | |||
610 | Membre operator & (Membre & m1, Membre & m2){ |
||
611 | Membre result; |
||
820 | georgesk | 612 | //result.printnorm(std::cout); |
10 | reyssat | 613 | fraction min(1); |
614 | for(Membre::iterator i = m1.begin(); i < m1.end(); i++){ |
||
615 | for(Membre::iterator j = m2.begin(); j < m2.end(); j++){ |
||
820 | georgesk | 616 | if ((*i)->eqMol(*j)){ |
10 | reyssat | 617 | Molec *m = new Molec(**i); |
618 | if ((*i)->nb > (*j)->nb){ |
||
619 | min=(*j)->nb; |
||
620 | }else{ |
||
621 | min=(*i)->nb; |
||
622 | } |
||
623 | m->nb=min; |
||
624 | result.push_back(m); |
||
625 | } |
||
626 | } |
||
627 | } |
||
628 | return result; |
||
629 | } |
||
630 | |||
631 | Membre operator - (Membre & m1, Membre & m2){ |
||
632 | Membre result; |
||
633 | fraction diff(1); |
||
634 | for(Membre::iterator i = m1.begin(); i < m1.end(); i++){ |
||
635 | Molec *m = new Molec(**i); |
||
636 | for(Membre::iterator j = m2.begin(); j < m2.end(); j++){ |
||
820 | georgesk | 637 | if ((*i)->eqMol(*j)){ |
10 | reyssat | 638 | diff=(*i)->nb - (*j)->nb; |
639 | m->nb=diff; |
||
640 | } |
||
641 | } |
||
642 | result.push_back(m); |
||
643 | } |
||
644 | return result; |
||
645 | } |
||
646 | |||
104 | bpr | 647 | bool Chemeq::valdefined()const{ |
648 | return val > MINVAL; |
||
649 | } |
||
650 | |||
651 | void Chemeq::addChemeq(const Chemeq * c){ |
||
652 | if (valdefined() && c->valdefined()){ |
||
653 | long double e1=enthalpy(), e2=c->enthalpy(); |
||
654 | fraction n1=nbelectron(), n2=c->nbelectron(); |
||
655 | long double e = e1+e2; |
||
656 | fraction n=n1+n2; |
||
472 | georgesk | 657 | if (n.i==0) val=exp(-e/R/T0); |
104 | bpr | 658 | else val=-e*n.d/n.i/Faraday; |
659 | } else { |
||
660 | val=MINVAL; |
||
661 | } |
||
662 | gauche->addMembre(c->gauche); |
||
663 | droit->addMembre(c->droit); |
||
664 | simplifie(true); |
||
665 | } |
||
666 | |||
667 | void Chemeq::subChemeq(const Chemeq * c){ |
||
668 | if (valdefined() && c->valdefined()){ |
||
669 | long double e1=enthalpy(), e2=c->enthalpy(); |
||
670 | fraction n1=nbelectron(), n2=c->nbelectron(); |
||
671 | long double e = e1-e2; |
||
672 | fraction n=n1-n2; |
||
673 | if (n.i==0) { |
||
472 | georgesk | 674 | val=exp(-e/R/T0); |
104 | bpr | 675 | } else{ |
676 | val=-e*n.d/n.i/Faraday; |
||
677 | } |
||
678 | } else { |
||
679 | val=MINVAL; |
||
680 | } |
||
681 | gauche->addMembre(c->droit); |
||
682 | droit->addMembre(c->gauche); |
||
683 | simplifie(true); |
||
684 | } |
||
685 | |||
686 | long double Chemeq::enthalpy() const{ |
||
687 | fraction n=nbelectron(); |
||
688 | if (redox()){ |
||
689 | return -val*n.i/n.d*Faraday; |
||
690 | } else { |
||
472 | georgesk | 691 | return -R*T0*log(val); |
104 | bpr | 692 | } |
693 | } |
||
694 | |||
695 | void Chemeq::simplifie(bool tri=false){ |
||
696 | Membre communs(*gauche & *droit); |
||
697 | if (communs.size()>0){ |
||
698 | Membre * g, *d; |
||
699 | g= new Membre(*gauche - communs); |
||
700 | d= new Membre(*droit - communs); |
||
701 | delete gauche; |
||
702 | delete droit; |
||
703 | gauche=g; |
||
704 | droit =d; |
||
705 | } |
||
706 | gauche->eraseNull(); |
||
707 | droit->eraseNull(); |
||
708 | if (tri){ |
||
709 | numerote(); |
||
710 | triage(); |
||
711 | } |
||
712 | } |
||
713 | |||
10 | reyssat | 714 | void Chemeq::printnorm(std::ostream & o){ |
715 | gauche->printnorm(o); |
||
716 | o << " -> "; |
||
717 | droit->printnorm(o); |
||
104 | bpr | 718 | if (val>MINVAL){ |
10 | reyssat | 719 | o << " ("; |
720 | if (cste!=std::string("")) o << cste << " = "; |
||
721 | o << val; |
||
722 | if (redox()) o << " V"; |
||
723 | o << ")"; |
||
724 | } |
||
725 | } |
||
726 | |||
727 | void Chemeq::printcount(std::ostream & o) const { |
||
728 | gauche->printcount(o); |
||
729 | o << "; "; |
||
730 | droit->printcount(o); |
||
731 | } |
||
732 | |||
733 | void Chemeq::printelec(std::ostream & o) const { |
||
734 | gauche->printelec(o); |
||
735 | o << "; "; |
||
736 | droit->printelec(o); |
||
737 | } |
||
738 | |||
739 | void Chemeq::printspecies(std::ostream & o) const { |
||
740 | gauche->printspecies(o); |
||
741 | o << "; "; |
||
742 | droit->printspecies(o); |
||
743 | } |
||
744 | |||
745 | void Chemeq::printweight(std::ostream & o) const{ |
||
746 | gauche->printweight(o); |
||
747 | o << " "; |
||
748 | droit->printweight(o); |
||
749 | } |
||
750 | |||
751 | std::string Chemeq::equilibre(){ |
||
752 | std::ostringstream s; |
||
753 | Compteur cpg, cpd; |
||
754 | gauche->compte(cpg); |
||
755 | droit->compte(cpd); |
||
756 | if(cpg==cpd) s << "OK"; |
||
757 | else s << "ERROR " << cpg << " / " << cpd; |
||
758 | return std::string(s.str()); |
||
759 | } |
||
760 | |||
761 | void Chemeq::coeff1(){ |
||
762 | fraction mult = gauche->operator[](0)->nombre(); |
||
763 | mult.inverse(); |
||
764 | gauche->coeff(mult); |
||
765 | droit->coeff(mult); |
||
104 | bpr | 766 | simplifie(); |
110 | bpr | 767 | if (!redox() && valdefined()){ |
104 | bpr | 768 | val = val*mult.i/mult.d; |
10 | reyssat | 769 | } |
104 | bpr | 770 | } |
771 | |||
772 | void Chemeq::multiply(int num, int den){ |
||
773 | fraction mult(num,den); |
||
774 | gauche->coeff(mult); |
||
775 | droit->coeff(mult); |
||
776 | simplifie(); |
||
110 | bpr | 777 | if (!redox() && valdefined()){ |
10 | reyssat | 778 | val = val*mult.i/mult.d; |
779 | } |
||
780 | } |
||
781 | |||
782 | bool Chemeq::redox()const{ |
||
783 | return gauche->redox() || droit->redox(); |
||
784 | } |
||
785 | |||
472 | georgesk | 786 | void Chemeq::printNernst(std::ostream & o, |
787 | std::ostream & w, |
||
788 | bool wantedlatex){ |
||
10 | reyssat | 789 | Membre * ga, * dr; |
790 | if (!redox()){ |
||
791 | if (gauche->printableNernst()){ |
||
792 | o << "\\frac{"; |
||
793 | droit->printNernst(o); |
||
794 | o << "}{"; |
||
795 | gauche->printNernst(o); |
||
796 | o << "}"; |
||
797 | } |
||
798 | else { |
||
799 | droit->printNernst(o); |
||
800 | } |
||
472 | georgesk | 801 | droit->printNernstWIMS(w,wantedlatex); |
802 | w << "; "; |
||
803 | gauche->printNernstWIMS(w,wantedlatex); |
||
104 | bpr | 804 | if (val > MINVAL) { |
10 | reyssat | 805 | o << "\\,=\\,"; |
806 | if (cste!=std::string("")) o << cste << "\\,=\\,"; |
||
104 | bpr | 807 | o << valeur_latex(); |
472 | georgesk | 808 | if(wantedlatex){ |
809 | w << "; " << valeur_latex(); |
||
810 | }else{ |
||
811 | w << "; " << val; |
||
812 | } |
||
10 | reyssat | 813 | } |
814 | else{ |
||
815 | o << "\\,=\\,K"; |
||
472 | georgesk | 816 | w << "; K"; |
10 | reyssat | 817 | } |
818 | } |
||
472 | georgesk | 819 | else{ /* c'est une réaction redox */ |
10 | reyssat | 820 | o << "E\\,=\\,"; |
472 | georgesk | 821 | if(wantedlatex){ |
822 | w << "E\\,=\\,"; |
||
823 | }else{ |
||
824 | w << "E="; |
||
825 | } |
||
104 | bpr | 826 | if (val > MINVAL) { |
10 | reyssat | 827 | o << val; |
472 | georgesk | 828 | w << val << ";"; |
10 | reyssat | 829 | } |
830 | else{ |
||
831 | o << "E_{0}"; |
||
472 | georgesk | 832 | if(wantedlatex){ |
833 | w << "E_{0};"; |
||
834 | }else{ |
||
835 | w << "E0;"; |
||
836 | } |
||
10 | reyssat | 837 | } |
838 | o << "\\,+\\,\\frac{R\\,T}{"; |
||
839 | o << gauche->nbelectron()+droit->nbelectron() << "\\,F}"; |
||
840 | o << "\\log"; |
||
472 | georgesk | 841 | w << gauche->nbelectron()+droit->nbelectron() << ";"; |
104 | bpr | 842 | if (gauche->redox()){ /* c'est une réduction */ |
10 | reyssat | 843 | ga=gauche; dr=droit; |
844 | } |
||
845 | else{ /* c'est une oxydation */ |
||
846 | ga=droit; dr=gauche; |
||
847 | } |
||
848 | if (dr->printableNernst()){ |
||
472 | georgesk | 849 | o << "\\frac{"; |
850 | ga->printNernst(o); |
||
851 | o << "}{"; |
||
852 | dr->printNernst(o); |
||
853 | o << "}"; |
||
854 | } |
||
855 | else { |
||
856 | o << "("; |
||
857 | ga->printNernst(o); |
||
858 | o << ")"; |
||
859 | } |
||
860 | // implanter la sortie pour Wims ici. |
||
861 | dr->printNernstWIMS(w,wantedlatex); |
||
862 | w << "; "; |
||
863 | ga->printNernstWIMS(w,wantedlatex); |
||
10 | reyssat | 864 | } |
865 | } |
||
866 | |||
104 | bpr | 867 | std::string Chemeq::valeur_latex()const{ |
868 | std::ostringstream so; |
||
869 | so << val; |
||
870 | std::string s(so.str()); |
||
871 | std::string::size_type epos=s.find('e',0); |
||
872 | if (epos!=std::string::npos){ |
||
873 | s.erase(epos,1); |
||
874 | s.insert(epos,"\\times 10^{"); |
||
875 | s=s+"}"; |
||
876 | } |
||
877 | return (std::string) s; |
||
878 | } |
||
879 | |||
10 | reyssat | 880 | std::ostream & operator << (std::ostream & o, const Chemeq & c){ |
6872 | georgesk | 881 | o << *c.membregauche() << "\\,\\longrightarrow\\," << *c.membredroit(); |
104 | bpr | 882 | if (c.valeur() > MINVAL) { |
10 | reyssat | 883 | o << "\\,("; |
884 | if (c.constante()!=std::string("")) o << c.constante() << "\\,=\\,"; |
||
104 | bpr | 885 | o << c.valeur_latex(); |
10 | reyssat | 886 | if (c.redox()) o << " V"; |
887 | o << ")"; |
||
888 | } |
||
889 | return o; |
||
890 | } |
||
891 | |||
892 | std::ostream & operator << (std::ostream & o, fraction f){ |
||
893 | o << f.i; |
||
894 | if (f.d!=1) o << '/' << f.d; |
||
895 | return o; |
||
896 | } |
||
897 | |||
898 | fraction operator * (fraction f, int m){ |
||
899 | fraction result = fraction(f.i*m, f.d); |
||
900 | result.simplifie(); |
||
901 | return result; |
||
902 | } |
||
903 | |||
904 | fraction operator * (int m, fraction f){ |
||
905 | fraction result = fraction(f.i*m, f.d); |
||
906 | result.simplifie(); |
||
907 | return result; |
||
908 | } |
||
909 | |||
910 | fraction operator * (fraction f, fraction m) |
||
911 | { |
||
912 | fraction result = fraction(f.i*m.i, f.d*m.d); |
||
913 | result.simplifie(); |
||
914 | return result; |
||
915 | } |
||
916 | |||
917 | fraction operator + (fraction f, fraction g){ |
||
918 | fraction result = fraction(f.i*g.d+g.i*f.d, f.d*g.d); |
||
919 | result.simplifie(); |
||
920 | return result; |
||
921 | } |
||
922 | |||
923 | fraction operator - (fraction f, fraction g){ |
||
924 | fraction result = fraction(f.i*g.d-g.i*f.d, f.d*g.d); |
||
925 | result.simplifie(); |
||
926 | return result; |
||
927 | } |
||
928 | |||
104 | bpr | 929 | const fraction & minFraction(const fraction& f1, const fraction &f2){ |
930 | if (f1.i*f2.d > f2.i*f1.d) return f1; |
||
931 | else return f2; |
||
932 | } |
||
933 | |||
10 | reyssat | 934 | void fraction::simplifie(){ |
935 | int maxprem = 23; |
||
936 | int premiers[]={2,3,5,7,11,13,17,19,23,29}; |
||
937 | int n; |
||
938 | |||
939 | for (n=0; premiers[n]<= maxprem; n++){ |
||
940 | while (i % premiers[n] == 0 && d % premiers[n] == 0){ |
||
941 | i /= premiers[n]; d /= premiers[n]; |
||
942 | } |
||
943 | } |
||
944 | } |
||
945 | |||
946 | bool operator > (fraction f, int i){ |
||
947 | return f.i > f.d*i; |
||
948 | } |
||
949 | |||
950 | bool operator > (fraction f1, fraction f2){ |
||
951 | return f1.i*f2.d > f1.d*f2.i; |
||
952 | } |
||
953 | |||
954 | bool operator != (fraction f, int i){ |
||
955 | return f.i != f.d*i; |
||
956 | } |
||
957 | |||
958 | double mendelweight(int i){ |
||
959 | if (i>=0) return strtod (table[i].info[WEIGHT],0); else return 0.0; |
||
960 | } |
||
961 | |||
962 | int findmendel(const char * symb){ |
||
963 | int i=0; |
||
964 | while (table[i].info[0] && strcmp(table[i].info[SYMBOL], symb) != 0) i++; |
||
965 | if (table[i].info[0]) return i; else return -1; |
||
966 | } |
||
967 | |||
968 | double mendelweight(const char * symb){ |
||
969 | int i; |
||
970 | i = findmendel(symb); |
||
971 | return mendelweight(i); |
||
972 | } |