ReactionEquation Class Reference

A type used to represent the equation of a reaction. More...

#include <ReactionEquation.hpp>

Public Member Functions
	ReactionEquation ()
	Construct a default ReactionEquation object.
	ReactionEquation (Pairs< Species, double > const &species)
	Construct an ReactionEquation object with given species and respective stoichiometric coefficients.
	ReactionEquation (String const &equation, SpeciesList const &species)
	Construct a ReactionEquation object by parsing a formatted string. More...
auto	empty () const -> bool
	Return true if the rection equation is empty.
auto	size () const -> Index
	Return the number of species in the reaction equation.
auto	species () const -> Vec< Species >
	Return the species in the reaction equation.
auto	coefficients () const -> Vec< double >
	Return the stoichiometric coefficients of the species in the reaction equation.
auto	coefficient (const String &name) const -> double
	Return the stoichiometric coefficient of a species in the reaction equation.
	operator String () const
	Convert this ReactionEquation object into a string.
auto	begin () const
	Return begin const iterator of this ReactionEquation object (for STL compatibility reasons).
auto	begin ()
	Return begin iterator of this ReactionEquation object (for STL compatibility reasons).
auto	end () const
	Return end const iterator of this ReactionEquation object (for STL compatibility reasons).
auto	end ()
	Return end iterator of this ReactionEquation object (for STL compatibility reasons).
	ReactionEquation (String const &equation)
	Construct a ReactionEquation object by parsing a formatted string. More...
	ReactionEquation (Chars equation)

Detailed Description

A type used to represent 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

(

String const &

equation

)

Construct a ReactionEquation object by parsing a formatted string.

Below are examples of how to create a ReactionEquation object 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 stoichiometric coefficients can be ommited from the equation. The operator * must be used when this is not the case.

ReactionEquation() [2/2]

ReactionEquation	(	String const &	equation,
		SpeciesList const &	species
	)

Construct a ReactionEquation object by parsing a formatted string.

This method is similar to ReactionEquation(String const&), but the Species objects in the constructed ReactionEquation object are fetched from a given list of species.

---

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

• Reaktoro/Core/ReactionEquation.hpp