Provides convenient operations to initialize ChemicalSystem and ReactionSystem instances. More...

#include <ChemicalEditor.hpp>

Public Member Functions
	ChemicalEditor ()
	Construct a default ChemicalEditor instance. More...

	ChemicalEditor (const Database &database)
	Construct a ChemicalEditor instance with a provided database.

	ChemicalEditor (const ThermoFun::Database &database)
	Construct a ChemicalEditor instance with a provided ThermoFun database.

	ChemicalEditor (const ChemicalEditor &other)
	Construct a copy of the provided ChemicalEditor instance.

virtual	~ChemicalEditor ()
	Destroy the ChemicalEditor instance.

auto	operator= (const ChemicalEditor &other) -> ChemicalEditor &
	Assign this ChemicalEditor instance with another.

auto	setTemperatures (std::vector< double > values, std::string units) -> void
	Set the temperatures for constructing interpolation tables of thermodynamic properties. More...

auto	setPressures (std::vector< double > values, std::string units) -> void
	Set the pressures for constructing interpolation tables of thermodynamic properties. More...

auto	initializePhasesWithElements (const StringList &elements) -> void
	Initialize all possible phases that can exist with given elements. More...

auto	addPhase (const AqueousPhase &phase) -> AqueousPhase &
	Add an aqueous phase in the chemical editor. More...

auto	addPhase (const GaseousPhase &phase) -> GaseousPhase &
	Add a gaseous phase in the chemical editor. More...

auto	addPhase (const LiquidPhase &phase) -> LiquidPhase &
	Add a liquid phase in the chemical editor. More...

auto	addPhase (const MineralPhase &phase) -> MineralPhase &
	Add a mineral phase in the chemical editor. More...

auto	addReaction (const MineralReaction &reaction) -> MineralReaction &
	Add a mineral reaction in the chemical editor. More...

auto	addAqueousPhase (const StringList &species) -> AqueousPhase &
	Add an aqueous phase in the chemical editor. More...

auto	addAqueousPhaseWithElements (const StringList &elements) -> AqueousPhase &
	Add an aqueous phase in the chemical editor. More...

auto	addAqueousPhaseWithElementsOf (const StringList &compounds) -> AqueousPhase &
	Add an aqueous phase in the chemical editor. More...

auto	addGaseousPhase (const StringList &species) -> GaseousPhase &
	Add a gaseous phase in the chemical editor. More...

auto	addGaseousPhaseWithElements (const StringList &elements) -> GaseousPhase &
	Add a gaseous phase in the chemical editor. More...

auto	addGaseousPhaseWithElementsOf (const StringList &compounds) -> GaseousPhase &
	Add a gaseous phase in the chemical editor. More...

auto	addLiquidPhase (const StringList &species) -> LiquidPhase &
	Add a liquid phase in the chemical editor. More...

auto	addLiquidPhaseWithElements (const StringList &elements) -> LiquidPhase &
	Add a liquid phase in the chemical editor. More...

auto	addLiquidPhaseWithElementsOf (const StringList &compounds) -> LiquidPhase &
	Add a liquid phase in the chemical editor. More...

auto	addMineralPhase (const StringList &species) -> MineralPhase &
	Add a mineral phase in the chemical editor. More...

auto	addMineralPhaseWithElements (const StringList &elements) -> MineralPhase &
	Add a mineral phase in the chemical editor. More...

auto	addMineralPhaseWithElementsOf (const StringList &compounds) -> MineralPhase &
	Add a mineral phase in the chemical editor. More...

auto	addMineralReaction (const MineralReaction &reaction) -> MineralReaction &
	Add a mineral reaction in the chemical editor. More...

auto	addMineralReaction (std::string mineral) -> MineralReaction &
	Add a mineral reaction in the chemical editor. More...

auto	aqueousPhase () const -> const AqueousPhase &
	Return the aqueous phase in the chemical editor.

auto	aqueousPhase () -> AqueousPhase &
	Return the aqueous phase in the chemical editor.

auto	gaseousPhase () const -> const GaseousPhase &
	Return the gaseous phase in the chemical editor.

auto	gaseousPhase () -> GaseousPhase &
	Return the gaseous phase in the chemical editor.

auto	liquidPhase () const -> const LiquidPhase &
	Return the liquid phase in the chemical editor.

auto	liquidPhase () -> LiquidPhase &
	Return the liquid phase in the chemical editor.

auto	mineralPhases () const -> const std::vector< MineralPhase > &
	Return the mineral phases in the chemical editor.

auto	mineralPhases () -> std::vector< MineralPhase > &
	Return the mineral phases in the chemical editor.

auto	createChemicalSystem () const -> ChemicalSystem
	Create a ChemicalSystem instance with the current state of the chemical editor.

auto	createReactionSystem () const -> ReactionSystem
	Create a ReactionSystem instance with the current state of the chemical editor.

	operator ChemicalSystem () const
	Convert this ChemicalEditor instance to a ChemicalSystem instance.

	operator ReactionSystem () const
	Convert this ChemicalEditor instance to a ReactionSystem instance.

Detailed Description

Provides convenient operations to initialize ChemicalSystem and ReactionSystem instances.

The ChemicalEditor class is used to conveniently create instances of classes ChemicalSystem and ReactionSystem.

Usage

The code below uses a ChemicalEditor instance to define a chemical system composed of an aqueous phase and a mineral phase. In addition, it defines a chemical reaction involving both aqueous and mineral species. Finally, the editor instance is used to create a ChemicalSystem instance and a ReactionSystem instance.

using namespace Reaktoro;
 
// A Database instance is necessary to create a ChemicalEditor instance
Database database("geodb.xml");
 
// Create the ChemicalEditor instance to setup the chemical system and reactions
ChemicalEditor editor(database);
 
// Define a chemical system with an aqueous and a mineral phase
editor.addAqueousPhase("H2O(l), H+, OH-, HCO3-, CO2(aq), Ca++");
editor.addMineralPhase("Calcite");
 
// Define a mineral reaction involving the mineral phase and the aqueous phase
editor.addMineralReaction("Calcite")
    .setEquation("-1:Calcite, -1:H+, 1:HCO3-, 1:Ca++")
    .setSpecificSurfaceArea(100.0, "cm2/g")
    .addMechanism("logk = -5.81 mol/(m2*s), Ea = 23.5 kJ/mol")
    .addMechanism("logk = -0.30 mol/(m2*s), Ea = 14.4 kJ/mol, a[H+] = 1.0");
 
// Create the ChemicalSystem and ReactionSystem instances
ChemicalSystem system = editor;
ReactionSystem reactions = editor;

See also: Database, ChemicalSystem, ReactionSystem, AqueousPhase, GaseousPhase, LiquidPhase, MineralPhase, AqueousSpecies, GaseousSpecies, LiquidSpecies, MineralSpecies, MineralReaction

Constructor & Destructor Documentation

◆ ChemicalEditor()

ChemicalEditor ( )

Construct a default ChemicalEditor instance.

The built-in database supcrt98.xml is used for the initialization of a ChemicalEditor instance using the default constructor.

Member Function Documentation

◆ setTemperatures()

auto setTemperatures	(	std::vector< double >	values,
		std::string	units
	)		-> void

Set the temperatures for constructing interpolation tables of thermodynamic properties.

Parameters

values	The temperature values
units	The units of the temperature values

◆ setPressures()

auto setPressures	(	std::vector< double >	values,
		std::string	units
	)		-> void

Set the pressures for constructing interpolation tables of thermodynamic properties.

Parameters

values	The pressure values
units	The units of the pressure values

◆ initializePhasesWithElements()

auto initializePhasesWithElements ( const StringList & elements ) -> void

Initialize all possible phases that can exist with given elements.

Parameters

elements The element symbols of interest.

◆ addPhase() [1/4]

auto addPhase ( const AqueousPhase & phase ) -> AqueousPhase&

Add an aqueous phase in the chemical editor.

Note that only one aqueous phase can exist in the chemical editor. So whenever this method is called, it has the effect of updating the current state of the aqueous phase in the editor.

Parameters

phase The AqueousPhase instance

Returns: A reference to the created AqueousPhase object.

◆ addPhase() [2/4]

auto addPhase ( const GaseousPhase & phase ) -> GaseousPhase&

Add a gaseous phase in the chemical editor.

Note that only one gaseous phase can exist in the chemical editor. So whenever this method is called, it has the effect of updating the current state on gaseous phase in the editor.

Parameters

phase The GaseousPhase instance

Returns: A reference to the created GaseousPhase object.

◆ addPhase() [3/4]

auto addPhase ( const LiquidPhase & phase ) -> LiquidPhase&

Add a liquid phase in the chemical editor.

Note that only one liquid phase can exist in the chemical editor. So whenever this method is called, it has the effect of updating the current state on liquid phase in the editor.

Parameters

phase The LiquidPhase instance

Returns: A reference to the created LiquidPhase object.

◆ addPhase() [4/4]

auto addPhase ( const MineralPhase & phase ) -> MineralPhase&

Add a mineral phase in the chemical editor.

If a mineral phase with the same name already exists, then the existing phase is replaced by the new one.

Parameters

phase The MineralPhase instance

Returns: A reference to the created MineralPhase object.

◆ addReaction()

auto addReaction ( const MineralReaction & reaction ) -> MineralReaction&

Add a mineral reaction in the chemical editor.

Parameters

reaction The MineralReaction instance

Returns: A reference to the created MineralReaction object.

◆ addAqueousPhase()

auto addAqueousPhase ( const StringList & species ) -> AqueousPhase&

Add an aqueous phase in the chemical editor.

This method constructs an AqueousPhase object that represents an aqueous phase in the system. The AqueousPhase object is created by specifying the names of the species one by one. These species names must conform to those used in the database that was specified during the initialization of the ChemicalEditor object, otherwise, an exception will be thrown. The example below describes the usage of this method for an aqueous phase that could be formed by mixing H2O, CO2 and NaCl.

#include <Reaktoro/Reaktoro.hpp> {delete}
using namespace Reaktoro; {delete}
ChemicalEditor editor;
editor.addAqueousPhase({"H2O(l)", "H+", "OH-", "HCO3-", "CO2(aq)", "Na+", "Cl-"});

An alternative way, in which to prior knowledge of the species names in the database is needed, consists of specifying a list of chemical element, compound, or substance names, and let the ChemicalEditor to figure out automatically which species from the loaded database should be added in the phase. This functionality is supported by methods

addAqueousPhaseWithElements(const std::vector<std::string>& elements),

addAqueousPhaseWithElementsOf(const std::vector<std::string>& compounds).

Parameters

species A StringList containing the names of the species.

Returns: A reference to the created AqueousPhase object.

See also: addGaseousPhase, addLiquidPhase, addMineralPhase

Note: The old use of this function to add elements and/or compounds was removed. To use these functionalities, use addAqueousPhaseWitElements to add elements and addAqueousPhaseWitElementsOf to add compounds.

◆ addAqueousPhaseWithElements()

auto addAqueousPhaseWithElements ( const StringList & elements ) -> AqueousPhase&

Add an aqueous phase in the chemical editor.

This method constructs an AqueousPhase object that represents an aqueous phase in the system. Instead of listing the names of the species one by one, which might require prior knowledge of the species names in the database, this method permits the AqueousPhase object to be constructed by using a list of chemical element names, and the database will then be searched for all species that could be formed out of those elements. These species will then be used to construct the AqueousPhase object. The example below describes three equivalent alternatives to construct an AqueousPhase object that represents an aqueous phase that could be formed by mixing H2O, CO2 and NaCl.

ChemicalEditor editor;
editor.addAqueousPhaseWithElements({"H", "C", "Na", "Cl"});
editor.addAqueousPhaseWithElements({"H2O", "CO2", "NaCl");
editor.addAqueousPhaseWithElements("HCNaCl");

This might not be relevant for an aqueous phase, which in general contains many species, but it is a convenient functionality for gaseous and mineral phases, for example, which might only contain one species of interest.

Parameters

elements A StringList containing a list of chemical element names.

Returns: A reference to the created AqueousPhase object.

See also: addGaseousPhaseWithElements, addLiquidPhaseWithElements, addMineralPhaseWithElements

◆ addAqueousPhaseWithElementsOf()

auto addAqueousPhaseWithElementsOf ( const StringList & compounds ) -> AqueousPhase&

Add an aqueous phase in the chemical editor.

This method constructs an AqueousPhase object that represents an aqueous phase in the system. Instead of listing the names of the species one by one, which might require prior knowledge of the species names in the database, this method permits the AqueousPhase object to be constructed by using a list of compound or substance names that might not represent names of species in the database. The list of compounds will be broken into a list of element names, and the database will then be searched for all species that could be formed out of those elements. These species will then be used to construct the AqueousPhase object. The example below describes three equivalent alternatives to construct an AqueousPhase object that represents an aqueous phase that could be formed by mixing H2O, CO2 and NaCl.

ChemicalEditor editor;
editor.addAqueousPhaseWithElementsOf("H2O NaCl CO2");
editor.addAqueousPhaseWithElementsOf({"H2O", "CO2", "NaCl");
editor.addAqueousPhaseWithElementsOf("HCNaCl");

This might not be relevant for an aqueous phase, which in general contains many species, but it is a convenient functionality for gaseous and mineral phases, for example, which might only contain one species of interest.

Parameters

compounds A StringList containing a list of compound names.

Returns: A reference to the created AqueousPhase object.

See also: addGaseousPhaseWithElementsOf, addMineralPhaseWithElementsOf

◆ addGaseousPhase()

auto addGaseousPhase ( const StringList & species ) -> GaseousPhase&

Add a gaseous phase in the chemical editor.

This method constructs a GaseousPhase object that represents a gaseous phase in the system. The GaseousPhase object is created by specifying the names of the species one by one. These species names must conform to those used in the database that was specified during the initialization of the ChemicalEditor object, otherwise, an exception will be thrown. The example below describes the usage of this method for a gaseous phase that could be formed by mixing CH4 and O2.

ChemicalEditor editor;

editor.addGaseousPhase({"H2O(g)", "CO2(g)", "O2(g)", "CH4(g)"});

An alternative way, in which to prior knowledge of the species names in the database is needed, consists of specifying a list of chemical element, compound, or substance names, and let the ChemicalEditor to figure out automatically which species from the loaded database should be added in the phase. This functionality is supported by method addGaseousPhaseWithElements(std::string elements). addGaseousPhaseWithElementsOf(std::string compounds).

Parameters

species A StringList containing the names of the species.

Returns: A reference to the created GaseousPhase object.

See also: addAqueousPhase, addLiquidPhase, addMineralPhase

Note: The old use of this function to add elements and/or compounds was removed. To use these functionalities, use addGaseousPhaseWitElements to add elements and addGaseousPhaseWitElementsOf to add compounds.

◆ addGaseousPhaseWithElements()

auto addGaseousPhaseWithElements ( const StringList & elements ) -> GaseousPhase&

Add a gaseous phase in the chemical editor.

This method constructs a GaseousPhase object that represents a gaseous phase in the system. Instead of listing the names of the species one by one, which might require prior knowledge of the species names in the database, this method permits the GaseousPhase object to be constructed by using a list of chemical element names and the database will then be searched for all species that could be formed out of those elements. These species will then be used to construct the GaseousPhase object. The example below describes three equivalent alternatives to construct a GaseousPhase object that represents a gaseous phase that could be formed by mixing H2O and CO2.

ChemicalEditor editor;
editor.addGaseousPhaseWithElements({"H", "O", "C"});
editor.addGaseousPhaseWithElements({"H2O", "CO2"});
editor.addGaseousPhaseWithElements({"HOC"});

Parameters

elements A StringList containing a list of chemical element names.

Returns: A reference to the created GaseousPhase object.

See also: addAqueousPhaseWithElements, addLiquidPhaseWithElements, addMineralPhaseWithElements

◆ addGaseousPhaseWithElementsOf()

auto addGaseousPhaseWithElementsOf ( const StringList & compounds ) -> GaseousPhase&

Add a gaseous phase in the chemical editor.

This method constructs a GaseousPhase object that represents a gaseous phase in the system. Instead of listing the names of the species one by one, which might require prior knowledge of the species names in the database, this method permits the GaseousPhase object to be constructed by using a list of compound or substance names that might not represent names of species in the database. The list of compounds will be broken into a list of element names, and the database will then be searched for all species that could be formed out of those elements. The example below describes three equivalent alternatives to construct a GaseousPhase object that represents a gaseous phase that could be formed by mixing H2O and CO2.

ChemicalEditor editor;
editor.addGaseousPhaseWithElementsOf({"H2O", "CO2"});
editor.addGaseousPhaseWithElementsOf({"H2O CO2"});
editor.addGaseousPhaseWithElementsOf({"HOC"});

Parameters

compounds A StringList containing a list of compound names.

Returns: A reference to the created GaseousPhase object.

See also: addAqueousPhaseWithElements, addLiquidPhaseWithElementsOf, addMineralPhaseWithElements

◆ addLiquidPhase()

auto addLiquidPhase ( const StringList & species ) -> LiquidPhase&

Add a liquid phase in the chemical editor.

This method constructs a LiquidPhase object that represents a liquid phase in the system. The LiquidPhase object is created by specifying the names of the species one by one. These species names must conform to those used in the database that was specified during the initialization of the ChemicalEditor object, otherwise, an exception will be thrown. The example below describes the usage of this method for a liquid phase that could be formed by mixing CH4 and O2.

ChemicalEditor editor;

editor.addLiquidPhase({"H2O(liq)", "CO2(liq)", "O2(liq)", "CH4(liq)"});

An alternative way, in which to prior knowledge of the species names in the database is needed, consists of specifying a list of chemical element, compound, or substance names, and let the ChemicalEditor to figure out automatically which species from the loaded database should be added in the phase. This functionality is supported by method addLiquidPhaseWithElements(std::string elements). addLiquidPhaseWithElementsOf(std::string compounds).

Parameters

species A StringList containing the names of the species.

Returns: A reference to the created LiquidPhase object.

See also: addAqueousPhase, addGaseousPhase, addMineralPhase

Note: The old use of this function to add elements and/or compounds was removed. To use these functionalities, use addGaseousPhaseWitElements to add elements and addGaseousPhaseWitElementsOf to add compounds.

◆ addLiquidPhaseWithElements()

auto addLiquidPhaseWithElements ( const StringList & elements ) -> LiquidPhase&

Add a liquid phase in the chemical editor.

This method constructs a LiquidPhase object that represents a liquid phase in the system. Instead of listing the names of the species one by one, which might require prior knowledge of the species names in the database, this method permits the LiquidPhase object to be constructed by using a list of chemical element names and the database will then be searched for all species that could be formed out of those elements. These species will then be used to construct the LiquidPhase object. The example below describes three equivalent alternatives to construct a LiquidPhase object that represents a liquid phase that could be formed by mixing H2S and CO2.

ChemicalEditor editor;
editor.addLiquidPhaseWithElements({"H", "O", "C", "S"});
editor.addLiquidPhaseWithElements({"H2S", "CO2"});
editor.addLiquidPhaseWithElements({"HOCS"});

Parameters

elements A StringList containing a list of chemical element names.

Returns: A reference to the created LiquidPhase object.

See also: addAqueousPhaseWithElements, addGaseousPhaseWithElements, addMineralPhaseWithElements

◆ addLiquidPhaseWithElementsOf()

auto addLiquidPhaseWithElementsOf ( const StringList & compounds ) -> LiquidPhase&

Add a liquid phase in the chemical editor.

This method constructs a LiquidPhase object that represents a liquid phase in the system. Instead of listing the names of the species one by one, which might require prior knowledge of the species names in the database, this method permits the LiquidPhase object to be constructed by using a list of compound or substance names that might not represent names of species in the database. The list of compounds will be broken into a list of element names, and the database will then be searched for all species that could be formed out of those elements. The example below describes three equivalent alternatives to construct a LiquidPhase object that represents a liquid phase that could be formed by mixing H2S and CO2.

ChemicalEditor editor;
editor.addLiquidPhaseWithElementsOf({"H", "O", "C", "S"});
editor.addLiquidPhaseWithElementsOf({"H2S", "CO2"});
editor.addLiquidPhaseWithElementsOf({"HOCS"});

Parameters

compounds A StringList containing a list of compound names.

Returns: A reference to the created LiquidPhase object.

See also: addAqueousPhaseWithElements, addGaseousPhaseWithElementsOf, addMineralPhaseWithElements

◆ addMineralPhase()

auto addMineralPhase ( const StringList & species ) -> MineralPhase&

Add a mineral phase in the chemical editor.

This method constructs a MineralPhase object that represents a mineral phase in the system. The MineralPhase object is created by specifying the names of the species one by one. These species names must conform to those used in the database that was specified during the initialization of the ChemicalEditor object, otherwise, an exception will be thrown. The example below describes the usage of this method for the creation of two pure mineral phases and one solid solution with two mineral species.

ChemicalEditor editor;
 
// Create a pure mineral phase with only calcite [CaCO3(s)]
editor.addMineralPhase({"Calcite"});
 
// Create a pure mineral phase with only magnesite [MgCO3(s)]
editor.addMineralPhase("Magnesite");
 
// Create a solid solution with mineral species calcite and magnesite
editor.addMineralPhase({"Calcite", "Magnesite"});

An alternative way, in which a prior knowledge of the species names in the database is needed, consists of specifying a list of chemical elements or compounds, and let the ChemicalEditor to figure out automatically which species from the loaded database should be added in the phase. This functionality is supported by methods addMineralPhaseWithElements(std::string elements) and addMineralPhaseWithElementsOf(std::string compounds).

Parameters

species A StringList containing the names of the species.

Returns: A reference to the created MineralPhase object.

See also: addAqueousPhase, addLiquidPhase, addGaseousPhase

Note: The old use of this function to add elements and/or compounds was removed. To use these functionalities, use addMineralPhaseWitElements to add eslements and addMineralPhaseWitElementsOf to add compounds.

◆ addMineralPhaseWithElements()

auto addMineralPhaseWithElements ( const StringList & elements ) -> MineralPhase&

Add a mineral phase in the chemical editor.

This method constructs a MineralPhase object that represents a mineral phase in the system. Instead of listing the names of the species one by one, which might require prior knowledge of the species names in the database, this method permits the MineralPhase object to be constructed by using a list of chemical element names, and the database will then be searched for all species that could be formed out of those elements. These species will then be used to construct the MineralPhase object. The example below describes several possibilities to construct a MineralPhase object.

ChemicalEditor editor;
 
// This will return an error, as it only accepts element names
editor.addMineralPhaseWithElements({"CaCO3", "MgCO3"});
 
editor.addMineralPhaseWithElements({"Ca", "C", "O"});
 
// This will only recognize the element "O", and CaC will be ignored
editor.addMineralPhaseWithElements({"CaC", "O"});

Note: In most cases, the solid solutions of interest have predefined mineral composition, so that one might prefer instead to list the mineral end-members one by one, instead of letting ChemicalEditor to populate the solid solution with many minerals that could be formed from a given list of chemical elements.

Parameters

elements A StringList containing a list of chemical element names.

Returns: A reference to the created MineralPhase object.

See also: addAqueousPhaseWithElements, addLiquidPhaseWithElements, addGaseousPhaseWithElements

◆ addMineralPhaseWithElementsOf()

auto addMineralPhaseWithElementsOf ( const StringList & compounds ) -> MineralPhase&

Add a mineral phase in the chemical editor.

This method constructs a MineralPhase object that represents a mineral phase in the system. Instead of listing the names of the species one by one, which might require prior knowledge of the species names in the database, this method permits the MineralPhase object to be constructed by using a list of compound or substance names that might not represent names of species in the database. The list of compounds will be broken into a list of element names, and the database will then be searched for all species that could be formed out of those elements. These species will then be used to construct the MineralPhase object. The example below describes several possibilities to construct a MineralPhase object.

ChemicalEditor editor;
 
// Create a solid solution with all minerals that could be formed by combining compounds CaCO3 and MgCO3.
editor.addMineralPhaseWithElementsOf({"CaCO3", "MgCO3"});
 
// Create a solid solution with all minerals that could be formed from elements Ca, C, and O.
editor.addMineralPhaseWithElementsOf("CaCO3");  // assuming the name CaCO3 is not in the database

Note: In most cases, the solid solutions of interest have predefined mineral composition, so that one might prefer instead to list the mineral end-members one by one, instead of letting ChemicalEditor to populate the solid solution with many minerals that could be formed from a given list of compound names.

Parameters

compounds A StringList containing a list of compound names.

Returns: A reference to the created MineralPhase object.

See also: addAqueousPhaseWithElementsOf, addGaseousPhaseWithElementsOf

◆ addMineralReaction() [1/2]

auto addMineralReaction ( const MineralReaction & reaction ) -> MineralReaction&

Add a mineral reaction in the chemical editor.

Parameters

reaction The mineral reaction.

Returns: A reference to the created MineralReaction object.

◆ addMineralReaction() [2/2]

auto addMineralReaction ( std::string mineral ) -> MineralReaction&

Add a mineral reaction in the chemical editor.

Parameters

mineral The name of the mineral for which the reaction will be defined.

Returns: A reference to the created MineralReaction object.

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

Reaktoro/Thermodynamics/Core/ChemicalEditor.hpp
Reaktoro/Thermodynamics/Core/ChemicalEditor.cpp

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ ChemicalEditor()

Member Function Documentation

◆ setTemperatures()

◆ setPressures()

◆ initializePhasesWithElements()

◆ addPhase() [1/4]

◆ addPhase() [2/4]

◆ addPhase() [3/4]

◆ addPhase() [4/4]

◆ addReaction()

◆ addAqueousPhase()

◆ addAqueousPhaseWithElements()

◆ addAqueousPhaseWithElementsOf()

◆ addGaseousPhase()

◆ addGaseousPhaseWithElements()

◆ addGaseousPhaseWithElementsOf()

◆ addLiquidPhase()

◆ addLiquidPhaseWithElements()

◆ addLiquidPhaseWithElementsOf()

◆ addMineralPhase()

◆ addMineralPhaseWithElements()

◆ addMineralPhaseWithElementsOf()

◆ addMineralReaction() [1/2]

◆ addMineralReaction() [2/2]