Reaktoro  v2.11.0
A unified framework for modeling chemically reactive systems
ChemicalQuantity.hpp
1 // // Reaktoro is a unified framework for modeling chemically reactive systems.
2 // //
3 // // Copyright © 2014-2024 Allan Leal
4 // //
5 // // This library is free software; you can redistribute it and/or
6 // // modify it under the terms of the GNU Lesser General Public
7 // // License as published by the Free Software Foundation; either
8 // // version 2.1 of the License, or (at your option) any later version.
9 // //
10 // // This library is distributed in the hope that it will be useful,
11 // // but WITHOUT ANY WARRANTY; without even the implied warranty of
12 // // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
13 // // Lesser General Public License for more details.
14 // //
15 // // You should have received a copy of the GNU Lesser General Public License
16 // // along with this library. If not, see <http://www.gnu.org/licenses/>.
17 
18 // #pragma once
19 
20 // // C++ includes
21 // #include <memory>
22 // #include <string>
23 
24 // // Reaktoro includes
25 // #include <Reaktoro/Common/Index.hpp>
26 // #include <Reaktoro/Common/Matrix.hpp>
27 // #include <Reaktoro/Common/Real.hpp>
28 
29 // namespace Reaktoro {
30 
31 // // Forward declarations
32 // class ChemicalProps;
33 // class ChemicalState;
34 // class ChemicalSystem;
35 // class ReactionSystem;
36 
37 // /// A class that provides a convenient way to retrieve chemical quantities.
38 // /// Here the term chemical quantity is used in a broad sense. It means any
39 // /// quantity for an element, species, or phase in a chemical system that
40 // /// can be calculated at a chemical state whose temperature, pressure, and
41 // /// mole amounts of all species are known.
42 // ///
43 // /// In the example below, the volume of a phase named Gaseous and the pH
44 // /// of the aqueous phase (assuming both phases were defined in the chemical
45 // /// system) are retrieved:
46 // ///
47 // /// ~~~
48 // /// ChemicalQuantity q(state);
49 // ///
50 // /// const double vol = q["phaseVolume(Gaseous)"];
51 // /// const double pH = q["pH"];
52 // /// ~~~
53 // ///
54 // /// The table below shows all possible quantities that can be retrieved from
55 // /// a ChemicalQuantity instance. The first column, **Quantity**, lists the
56 // /// names of the quantities; the second column, **Units**, lists the default
57 // /// units of the quantity; and the third column, **Example**, lists the
58 // /// formatted strings needed to retrieve a quantity.
59 // ///
60 // /// | Quantity | Units | Example |
61 // /// | -------- | ----- | ------- |
62 // /// | temperature | kelvin | `"temperature(units=celsius)"` |
63 // /// | pressure | pascal | `"pressure(units=bar)"` |
64 // /// | volume | m3 | `"volume(units=cm3)"` |
65 // /// | activity | --- | `"activity(CO2(aq))"` |
66 // /// | activityCoefficient | --- | `"activityCoefficient(Na+)"` |
67 // /// | fugacity | bar | `"fugacity(CO2(g))"` |
68 // /// | chemicalPotential | J/mol | `"chemicalPotential(Cl-)"` |
69 // /// | elementAmount | mol | `"elementAmount(Ca)"` |
70 // /// | elementAmountInPhase | mol | `"elementAmountInPhase(Mg Aqueous)"` |
71 // /// | elementMass | kg | `"elementMass(Fe units=g)"` |
72 // /// | elementMassInPhase | kg | `"elementMassInPhase(C Gaseous)"` |
73 // /// | elementMolality | molal | `"elementMolality(Cl units=mmolal)"` |
74 // /// | elementMolarity | molar | `"elementMolarity(K units=mmolar)"` |
75 // /// | speciesAmount | mol | `"speciesAmount(H2O(l))"` |
76 // /// | speciesMass | kg | `"speciesMass(Calcite units=g)"` |
77 // /// | speciesMoleFraction | --- | `"speciesMoleFraction(HCO3-)"` |
78 // /// | speciesMolality | molal | `"speciesMolality(Ca++)"` |
79 // /// | speciesMolarity | molar | `"speciesMolarity(Mg++)"` |
80 // /// | phaseAmount | mol | `"phaseAmount(Aqueous)"` |
81 // /// | phaseMass | kg | `"phaseMass(Dolomite)"` |
82 // /// | phaseVolume | m3 | `"phaseVolume(Gaseous)"` |
83 // /// | pH | --- | `"pH"` |
84 // /// | pE | --- | `"pE"` |
85 // /// | Eh | volt | `"Eh"` |
86 // /// | ionicStrength | molal | `"ionicStrength"` |
87 // /// | fluidVolume | m3 | `"fluidVolume(units=liter)"` |
88 // /// | fluidVolumeFraction | --- | `"fluidVolumeFraction"` |
89 // /// | solidVolume | m3 | `"solidVolume(units=mm3)"` |
90 // /// | solidVolumeFraction | --- | `"solidVolumeFraction"` |
91 // /// | reactionRate | mol/s | `"reactionRate(Dolomite units=mmol/hour)"` |
92 // /// | reactionEquilibriumIndex | --- | `"reactionEquilibriumIndex(Quartz)"` |
93 // /// | tag | --- | `"tag"` |
94 // /// | t | s | `"t(units=minute)"` |
95 // /// | time | s | `"time(units=year)"` |
96 // /// | progress | --- | `"progress"` |
97 // ///
98 // class ChemicalQuantity
99 // {
100 // public:
101 // /// A type to describe a chemical quantity function.
102 // using Function = std::function<double()>;
103 
104 // /// Disable the default ChemicalQuantity constructor.
105 // /// This is to enforce the initialization of ChemicalQuantity
106 // /// instance with a ChemicalSystem instance.
107 // ChemicalQuantity() = delete;
108 
109 // /// Construct a ChemicalQuantity instance from a ChemicalSystem object.
110 // explicit ChemicalQuantity(const ChemicalSystem& system);
111 
112 // /// Construct a ChemicalQuantity instance from a ReactionSystem object.
113 // explicit ChemicalQuantity(const ReactionSystem& reactions);
114 
115 // /// Construct a ChemicalQuantity instance from a ChemicalState object.
116 // explicit ChemicalQuantity(const ChemicalState& state);
117 
118 // /// Destroy this ChemicalQuantity instance.
119 // virtual ~ChemicalQuantity() = default;
120 
121 // /// Return the chemical system of the ChemicalQuantity instance.
122 // auto system() const -> const ChemicalSystem&;
123 
124 // /// Return the chemical reactions of the ChemicalQuantity instance.
125 // auto reactions() const -> const ReactionSystem&;
126 
127 // /// Return the chemical state of the ChemicalQuantity instance.
128 // auto state() const -> const ChemicalState&;
129 
130 // /// Return the chemical properties of the ChemicalQuantity instance.
131 // auto props() const -> const ChemicalProps&;
132 
133 // /// Return the reaction rates of the ChemicalQuantity instance.
134 // auto rates() const -> const VectorXr&;
135 
136 // /// Return the tag variable of the ChemicalQuantity instance.
137 // auto tag() const -> double;
138 
139 // /// Update the state of this ChemicalQuantity instance.
140 // auto update(const ChemicalState& state) -> ChemicalQuantity&;
141 
142 // /// Update the state of this ChemicalQuantity instance.
143 // auto update(const ChemicalState& state, double t) -> ChemicalQuantity&;
144 
145 // /// Return the value of the quantity given as a formatted string.
146 // auto value(std::string str) const -> double;
147 
148 // /// Return a created function that calculates the chemical quantity from a formatted string.
149 // auto function(std::string str) const -> Function;
150 
151 // /// Return the value of the quantity given as a formatted string.
152 // auto operator()(std::string str) const -> double;
153 
154 // private:
155 // struct Impl;
156 
157 // std::shared_ptr<Impl> pimpl;
158 // };
159 
160 // } // namespace Reaktoro
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