Phreeqc Class Reference

Inheritance diagram for Phreeqc:

Collaboration diagram for Phreeqc:

Public Member Functions
	Phreeqc ()
	Construct a default Phreeqc instance.
	Phreeqc (std::string database)
	Construct a Phreeqc instance with given PHREEQC database. More...
virtual	~Phreeqc ()
	Destroy this Phreeqc instance.
virtual auto	temperature () const -> double
	Return the temperature (in units of K)
virtual auto	pressure () const -> double
	Return the pressure (in units of Pa)
virtual auto	speciesAmounts () const -> Vector
	Return the amounts of the species (in units of mol)
virtual auto	numElements () const -> unsigned
	Return the number of elements.
virtual auto	numSpecies () const -> unsigned
	Return the number of species.
virtual auto	numPhases () const -> unsigned
	Return the number of phases.
virtual auto	numSpeciesInPhase (Index iphase) const -> unsigned
	Return the number of species in a phase.
virtual auto	elementName (Index ielement) const -> std::string
	Return the name of an element.
virtual auto	elementMolarMass (Index ielement) const -> double
	Return the molar mass of an element (in units of kg/mol)
virtual auto	elementStoichiometry (Index ispecies, Index ielement) const -> double
	Return the stoichiometry of an element in a species.
virtual auto	speciesName (Index ispecies) const -> std::string
	Return the name of a species.
virtual auto	phaseName (Index iphase) const -> std::string
	Return the name of a phase.
virtual auto	properties (ThermoModelResult &res, double T, double P) -> void
	Return the thermodynamic properties of the phases and its species. More...
virtual auto	properties (ChemicalModelResult &res, double T, double P, VectorConstRef n) -> void
	Return the chemical properties of the phases and its species. More...
virtual auto	clone () const -> std::shared_ptr< Interface >
	Return a clone of this Phreeqc instance.
auto	set (double T, double P) -> void
	Set the temperature and pressure of the interfaced code. More...
auto	set (double T, double P, VectorConstRef n) -> void
	Set the temperature, pressure and species composition of the interfaced code. More...
auto	load (std::string database) -> void
	Load a PHREEQC database. More...
auto	execute (std::string input, std::string output) -> void
	Execute a PHREEQC input script either provided as a file or input string. More...
auto	execute (std::string input) -> void
	Execute a PHREEQC input script either provided as a file or input string. More...
auto	reset () -> void
	Reset this Phreeqc instance to a clean state. More...
auto	reactions () const -> const std::vector< ReactionEquation > &
	Return the system of reactions.
auto	stoichiometricMatrix () const -> Matrix
	Return the stoichiometric matrix of the system of reactions.
auto	standardMolarGibbsEnergies () const -> Vector
	Return the standard molar Gibbs free energies of the species (in units of J/mol)
auto	standardMolarEnthalpies () const -> Vector
	Return the standard molar enthalpies of the species (in units of J/mol)
auto	standardMolarVolumes () const -> Vector
	Return the standard molar volumes of the species (in units of m3/mol)
auto	standardMolarHeatCapacitiesConstP () const -> Vector
	Return the standard molar isobaric heat capacities of the species (in units of J/(mol*K))
auto	standardMolarHeatCapacitiesConstV () const -> Vector
	Return the standard molar isochoric heat capacities of the species (in units of J/(mol*K))
auto	lnActivityCoefficients () const -> Vector
	Return the ln activity coefficients of the species.
auto	lnActivityConstants () const -> Vector
	Return the ln activity contants of the species.
auto	lnActivities () const -> Vector
	Return the ln activities of the species.
auto	lnEquilibriumConstants () const -> Vector
	Return the ln equilibrium constants of the reactions.
auto	phaseMolarVolumes () const -> Vector
	Return the molar volumes of the phases.
auto	phreeqc () -> PHREEQC &
	Return a reference to the low-level Phreeqc instance.
auto	phreeqc () const -> const PHREEQC &
	Return a const reference to the low-level Phreeqc instance.
Public Member Functions inherited from Interface
virtual	~Interface ()=0
	Virtual destructor.
auto	formulaMatrix () const -> Matrix
	Return the formula matrix of the species.
auto	indexElement (std::string element) const -> Index
	Return the index of an element.
auto	indexSpecies (std::string species) const -> Index
	Return the index of a species.
auto	indexPhase (std::string phase) const -> Index
	Return the index of a phase.
auto	indexPhaseWithSpecies (Index ispecies) const -> Index
	Return the index of the phase with a species.
auto	indexFirstSpeciesInPhase (Index iphase) const -> Index
	Return the index of the first species in a phase.
auto	system () const -> ChemicalSystem
	Return a ChemicalSystem instance created from an instance of a class derived from Interface.
auto	state (const ChemicalSystem &system) const -> ChemicalState
	Return a ChemicalState instance created from an instance of a class derived from Interface. More...
	operator ChemicalSystem () const
	Convert the classes derived from Interface into a ChemicalSystem instance.

Constructor & Destructor Documentation

Phreeqc()

Phreeqc

(

std::string

database

)

Construct a Phreeqc instance with given PHREEQC database.

Parameters

database

The name of the database file

Member Function Documentation

properties() [1/2]

auto properties ( ThermoModelResult &  res, double  T, double  P  ) -> void

virtual

Return the thermodynamic properties of the phases and its species.

Parameters

iphase	The index of the phase
T	The temperature (in units of K)
P	The pressure (in units of Pa)

Implements Interface.

properties() [2/2]

auto properties ( ChemicalModelResult &  res, double  T, double  P, VectorConstRef  n  ) -> void

virtual

Return the chemical properties of the phases and its species.

Parameters

T	The temperature (in units of K)
P	The pressure (in units of Pa)
n	The amounts of the species (in units of mol)

Implements Interface.

set() [1/2]

auto set	(	double	T,
		double	P
	)		-> void

Set the temperature and pressure of the interfaced code.

This method should be used to update all thermodynamic properties that depend only on temperature and pressure, such as standard thermodynamic properties of the species.

Parameters

T	The temperature (in units of K)
P	The pressure (in units of Pa)

set() [2/2]

auto set	(	double	T,
		double	P,
		VectorConstRef	n
	)		-> void

Set the temperature, pressure and species composition of the interfaced code.

This method should be used to update all thermodynamic properties that depend only on temperature and pressure, such as standard thermodynamic properties of the species, as well as chemical properties that depend on the composition of the species.

Parameters

T	The temperature (in units of K)
P	The pressure (in units of Pa)
n	The composition of the species (in units of mol)

load()

auto load

(

std::string

database

)

-> void

Load a PHREEQC database.

This method will initialize the Phreeqc instance with all species and reactions found in the given database. To execute a Phreeqc script file, check the execute method.

See also

execute

Parameters

database

The path to the database file.

execute() [1/2]

auto execute	(	std::string	input,
		std::string	output
	)		-> void

Execute a PHREEQC input script either provided as a file or input string.

This method will execute the given PHREEQC input script and put this Phreeqc instance in a state with active species and phases from the last PHREEQC calculation specified in the script file. This can then be used to initialize a ChemicalSystem instance with such configuration.

Parameters

input	The input either as a filename or as an input script coded in a string.
output	The name of the file where the result should be output

execute() [2/2]

auto execute

(

std::string

input

)

-> void

Execute a PHREEQC input script either provided as a file or input string.

Parameters

input

The input either as a filename or as an input script coded in a string.

reset()

auto reset

(

)

-> void

Reset this Phreeqc instance to a clean state.

After this Phreeqc instance is reset, one must again load a new database and execute a new input script file.

See also

load, execute

---

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

• Reaktoro/Interfaces/Phreeqc.hpp
• Reaktoro/Interfaces/Phreeqc.cpp