1 | #pragma once
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2 |
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3 | #include <map>
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4 | #include <vector>
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5 | #include <string>
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6 | #include <exception>
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7 |
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8 | namespace geoworld
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9 | {
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10 | enum AtomicNumber
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11 | {
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12 | H = 1,
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13 | He = 2,
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14 | Li = 3,
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15 | Be = 4,
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16 | B = 5,
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17 | C = 6,
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18 | N = 7,
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19 | O = 8,
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20 | F = 9,
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21 | Ne = 10,
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22 | Na = 11,
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23 | Mg = 12,
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24 | Al = 13,
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25 | Si = 14,
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26 | P = 15,
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27 | S = 16,
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28 | Cl = 17,
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29 | Ar = 18,
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30 | K = 19,
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31 | Ca = 20,
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32 | Sc = 21,
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33 | Ti = 22,
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34 | V = 23,
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35 | Cr = 24,
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36 | Mn = 25,
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37 | Fe = 26,
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38 | Co = 27,
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39 | Ni = 28,
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40 | Cu = 29,
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41 | Zn = 30,
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42 | Ga = 31,
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43 | Ge = 32,
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44 | As = 33,
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45 | Se = 34,
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46 | Br = 35,
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47 | Kr = 36,
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48 | Rb = 37,
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49 | Sr = 38,
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50 | Y = 39,
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51 | Zr = 40,
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52 | Nb = 41,
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53 | Mo = 42,
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54 | Tc = 43,
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55 | Ru = 44,
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56 | Rh = 45,
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57 | Pd = 46,
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58 | Ag = 47,
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59 | Cd = 48,
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60 | In = 49,
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61 | Sn = 50,
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62 | Sb = 51,
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63 | Te = 52,
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64 | I = 53,
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65 | Xe = 54,
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66 | Cs = 55,
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67 | Ba = 56,
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68 | La = 57,
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69 | Ce = 58,
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70 | Pr = 59,
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71 | Nd = 60,
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72 | Pm = 61,
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73 | Sm = 62,
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74 | Eu = 63,
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75 | Gd = 64,
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76 | Tb = 65,
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77 | Dy = 66,
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78 | Ho = 67,
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79 | Er = 68,
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80 | Tm = 69,
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81 | Yb = 70,
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82 | Lu = 71,
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83 | Hf = 72,
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84 | Ta = 73,
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85 | W = 74,
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86 | Re = 75,
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87 | Os = 76,
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88 | Ir = 77,
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89 | Pt = 78,
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90 | Au = 79,
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91 | Hg = 80,
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92 | Tl = 81,
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93 | Pb = 82,
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94 | Bi = 83,
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95 | Po = 84,
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96 | At = 85,
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97 | Rn = 86,
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98 | Fr = 87,
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99 | Ra = 88,
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100 | Ac = 89,
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101 | Th = 90,
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102 | Pa = 91,
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103 | U = 92,
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104 | Np = 93,
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105 | Pu = 94,
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106 | Am = 95,
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107 | Cm = 96,
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108 | Bk = 97,
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109 | Cf = 98,
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110 | Es = 99,
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111 | Fm = 100,
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112 | Md = 101,
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113 | No = 102,
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114 | Lr = 103,
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115 | Rf = 104,
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116 | Db = 105,
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117 | Sg = 106,
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118 | Bh = 107,
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119 | Hs = 108,
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120 | Mt = 109,
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121 | Ds = 110,
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122 | Rg = 111,
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123 | Uub = 112,
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124 | Uut = 113,
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125 | Uuq = 114,
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126 | Uup = 115,
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127 | Uuh = 116,
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128 | Uus = 117,
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129 | Uuo = 118
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130 | };
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131 |
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132 | extern class PeriodicTable
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133 | {
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134 | private:
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135 | std::map <std::string, AtomicNumber> _name2num;
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136 |
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137 | public:
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138 | PeriodicTable ();
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139 |
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140 | inline AtomicNumber operator [] (const std::string & s) { return _name2num[s]; }
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141 | } periodicity;
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142 |
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143 | static const int NUM_CHEM_ELEMENTS = Uuo + 1;
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144 |
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145 | class PhasePoint
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146 | {
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147 | public:
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148 | float temperature, pressure;
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149 |
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150 | inline PhasePoint () {}
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151 | inline PhasePoint (float temp, float pressure)
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152 | : temperature(temperature), pressure(pressure) {}
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153 | };
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154 |
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155 | class ChemicalFormulaParser
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156 | {
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157 | private:
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158 | enum TokenType
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159 | {
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160 | TWord,
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161 | TNum,
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162 | TOpen,
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163 | TClose,
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164 | TSep,
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165 | TAlt
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166 | };
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167 |
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168 | class Ex : public std::exception {};
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169 |
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170 | class Token
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171 | {
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172 | private:
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173 | unsigned _s0, _s;
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174 |
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175 | const std::string & _formula;
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176 |
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177 | public:
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178 | const TokenType type;
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179 |
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180 | Token (const std::string & formula, const unsigned s0);
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181 | Token & operator = (const Token & a);
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182 |
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183 | static TokenType typeOf (const char ch);
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184 |
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185 | void operator >> (unsigned & num) const;
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186 | void operator >> (AtomicNumber & atom) const;
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187 | void operator >> (float & f) const;
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188 |
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189 | unsigned length () const;
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190 | };
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191 |
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192 | std::vector <Token> _tokens;
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193 | const std::string & _formula;
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194 |
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195 | bool lookAhead (const std::vector <Token>::const_iterator & i, const TokenType tok) const;
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196 | bool lookBehind (const std::vector <Token>::const_iterator & i, const TokenType tok) const;
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197 |
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198 | public:
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199 | class IQuantityCallback
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200 | {
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201 | public:
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202 | virtual void setChemicalQuantity (const AtomicNumber atom, const float amt) = 0;
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203 | };
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204 |
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205 | ChemicalFormulaParser (const std::string & formula);
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206 |
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207 | void quantities (IQuantityCallback * cb);
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208 | };
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209 | }
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