ReactionEquation Class Reference

Define a type that describes the equation of a reaction. More...

#include <ReactionEquation.hpp>

Public Member Functions
	ReactionEquation ()
	Construct a default ReactionEquation instance.
	ReactionEquation (std::string equation)
	Construct a ReactionEquation instance by parsing a string. More...
	ReactionEquation (const std::map< std::string, double > &equation)
	Construct a ReactionEquation instance from a list of species names and a list of stoichiometries. More...
auto	empty () const -> bool
	Return true if the rection equation is empty.
auto	numSpecies () const -> unsigned
	Return the number of species in the reaction equation.
auto	stoichiometry (std::string species) const -> double
	Return the stoichiometry of a species in the reaction equation. More...
auto	equation () const -> const std::map< std::string, double > &
	Return the reaction equation as a map of species names and stoichiometries.
	operator std::string () const
	Convert the ReactionEquation instance into a string.

Detailed Description

Define a type that describes the equation of a reaction.

The equation of a reaction is assumed as a sequence of pairs (species, stoichiometry). It is shown below how the equation of reaction \(\mathrm{CO_{2}(g)+H_{2}O\rightleftharpoons H^{+}+HCO_{3}^{-}}\) can be defined by two equivalent ways:

ReactionEquation equation1 = {{"CO2(g)", -1}, {"H2O(l)", -1}, {"H+", 1}, {"HCO3-", 1}};
ReactionEquation equation2 = "CO2(g) + H2O(l) = H+ + HCO3-";

Constructor & Destructor Documentation

ReactionEquation() [1/2]

ReactionEquation

(

std::string

equation

)

Construct a ReactionEquation instance by parsing a string.

Below are examples of how to set a reaction equation via a formatted string.

ReactionEquation equation1("Calcite + H+ = Ca++ + HCO3-");
ReactionEquation equation2("CO2(g) + H2O(l) = H+ + HCO3-");
ReactionEquation equation3("Dolomite + 2*H+ = Ca++ + Mg++ + 2*HCO3-");

Note that unity stoichiometry coefficients can be ommited from the equation. The operator * must be used when this is not the case.

Parameters

equation

The string representing the rection equation

ReactionEquation() [2/2]

ReactionEquation

(

const std::map< std::string, double > &

equation

)

Construct a ReactionEquation instance from a list of species names and a list of stoichiometries.

Parameters

species	The names of the participating chemical species
coeffs	The stoichiometries of the participating chemical species

Member Function Documentation

stoichiometry()

auto stoichiometry

(

std::string

species

)

const -> double

Return the stoichiometry of a species in the reaction equation.

Parameters

species

The name of the species.

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The documentation for this class was generated from the following files:

• Reaktoro/Common/ReactionEquation.hpp
• Reaktoro/Common/ReactionEquation.cpp