Model to represent a generic Reaction at equilibrium. More...

#include <ReactionEquilibrium.h>

Inheritance diagram for ReactionEquilibrium:

[legend]

Public Member Functions
	QUANTITY (Teq, "Equilibrium temperature", 298.15, "K")

	QUANTITY (Tact, "Actual temperature", 298.15, "K")

	QUANTITY (deltaT, "Temperature approach to equilibrium", 0.0, "K")

	QUANTITY (P, "Equilibrium pressure", 101325, "Pa")

	QUANTITY (K, "Equilibrium constant Sollwert", 1.0, "")

	QUANTITY (Kist, "Equilibrium constant Ist Wert", 1.0, "")

	ReactionEquilibrium (Libpf::Persistency::Defaults defaults, uint32_t id=0, Persistency persistency=nullptr, Persistent parent=nullptr, Persistent *root=nullptr)

const std::string &	type (void) const override

void	calculateEquilibrium (const Vector &x)
	Calculates the actual equilibrium constant and temperature. More...

void	calculateResidual (Value &y)
	compute K (Sollwert) by default using Gibbs free energy data; user-overridable More...

virtual void	calculateKSollwert (void)

Public Member Functions inherited from ReactionYield
	STRING (option, "Calculation option", "z")

	ReactionYield (Libpf::Persistency::Defaults defaults, uint32_t id=0, Persistency persistency=nullptr, Persistent parent=nullptr, Persistent *root=nullptr)

const std::string &	type (void) const override

void	setup (void) override
	performs initializations required immediately before solution More...

void	precalc (void) override
	calculate actconv but not write in destination phase More...

void	bound (void) override
	bound conversion More...

void	postcalc (void) override
	update z or conv according to option and write into destination phase More...

void	calculate (int level=0) override

void	estimate (const Quantity &K)
	useful for equilibrium reactions, estimates a mid-range conv to avoid exhaustion of any reactant/product More...

Public Member Functions inherited from Reaction
	Reaction (Libpf::Persistency::Defaults defaults, uint32_t id=0, Persistency persistency=nullptr, Persistent parent=nullptr, Persistent *root=nullptr)

	~Reaction (void)

	QUANTITY (conv, "Rate of Reaction", 0.0, UnitArray(INT_MAX))

	QUANTITY (actconv, "Actual rate of Reaction", 0.0, UnitArray(INT_MAX))

	QUANTITY (z, "Fractional conversion in terms of key component", 0.0, "")

	INTEGER (keycomp, "Key component", -1)

ObjectiveNleAd *	objectiveFunction (void) override
	returns a pointer to the model's objective function More...

void	initializeNonPersistents (void) override
	estimates hidden, non-persistent unknowns from the current results More...

void	setcoeff (int i, double val)

void	setcoeff (std::string n, double val)

const Value &	outflow (int i) const
	return outlet flow for component i More...

void	setout (Phase::Mass *out)
	set internal pointer to point at the destination stream's total phase More...

Value	actualRate (int i)
	return actual rate of reaction for component i More...

virtual void	precalc (void)=0
	calculate actconv but not write in destination phase More...

virtual void	bound (void)=0
	bound conversion More...

virtual void	postcalc (void)=0
	update z or conv according to option and write into destination phase More...

const std::string &	type (void) const override

void	setVanishingHeterogeneousComponentReactant (void)

void	setVanishingHeterogeneousComponentProduct (void)

Libpf::Utility::Category	category (void) const override
	return model Category More...

Public Member Functions inherited from Model
	Model (Libpf::Persistency::Defaults defaults, uint32_t id, Persistency persistency, Persistent parent, Persistent *root)

	INTEGER (nCalculations, "Number of times the model has been calculated", 0)

	STRINGVECTOR (errors, "Errors from the last computation", 0, "")

	STRINGVECTOR (warnings, "Warnings from the last computation", 0, "")

bool	isPristine (void) const

void	unSetInput (void)
	wipes out all tags marked as inputs More...

void	reportMessages (void)
	recursively collect status of all sub-objects and report to parent More...

void	resetErrors (void)

void	setWarning (std::string s)
	send new warning message to local queue More...

void	setError (std::string s)
	send new error message to local queue More...

void	reportWarning (std::string s)
	propagate warning message from sub-object to local queue More...

void	reportError (std::string s)
	propagate error message from sub-object to local queue More...

void	setCalculated (void)
	increments nCalculations counter and unsets pristinity More...

void	setPristineRecursive (void)
	force next calculation to restart as if the model had never been calculated during this runtime session, also for all contained objects More...

void	setPristine (void)
	force next calculation to restart as if the model had never been calculated during this runtime session More...

void	setRunTime (double t)
	set the run time More...

virtual Libpf::Utility::Category	category (void) const =0
	return model Category More...

virtual void	calculate (int level=0)=0

virtual void	setup (void)=0
	performs initializations required immediately before solution More...

virtual int	maximumIterations (void)
	returns default maximum iterations for main computation; defaults to 200 More...

virtual void	initializeNonPersistents (void)=0
	estimates hidden, non-persistent unknowns from the current results More...

virtual ObjectiveNleAd *	objectiveFunction (void)=0
	returns a pointer to the model's objective function More...

std::ostream &	print (std::ostream &os, bool strings, bool quantities, bool integers, bool recursive) const

std::ostream &	printFull (std::ostream &) const
	print the model quantities, including derivative info, in text format to os More...

void	printHtml (const char *dir) const

virtual void	printSvg (const char *fileName, bool tiny, bool raster, int offset)

void	printSvgAll (const char *dir, bool tiny, bool raster, int offset, std::vector< std::string > &list)
	Recursively output the model and all descendants in SVG format as separate id.SVG files in the directory dir. More...

virtual void	printXml (const char dir, Model precedingSibling, Model *followingSibling) const

void	printXmlToc (std::ofstream &toc, int indent) const

void	printOds (std::ofstream &ods) const

Public Member Functions inherited from Object
	Object (Libpf::Persistency::Defaults defaults, uint32_t id=0, Persistency persistency=nullptr, Persistent parent=nullptr, Persistent *root=nullptr)

Libpf::Persistency::Defaults	defaults (void) const

std::ostream &	printJson (std::ostream &os, int level=0) const override
	print Node in JSON format More...

void	readVariables (Persistency *persistency) override
	reads Q, QV and QM from persistency More...

void	readParameters (Persistency *persistency) override
	reads I, IV, S and SV from persistency More...

Node &	operator= (const Node &) override
	copy assignment operator More...

Node &	operator= (Node &&other) override
	move assignment More...

	~Object (void)

const std::string &	type (void) const override

Object &	at (const std::string &fullRelativeTag)

const Object &	at (const std::string &fullRelativeTag) const

Object &	at (const std::string &fullRelativeTag, int index)

const Value &	Q (const std::string &tag) const

const Value &	Q (const std::string &tag, int index) const

const Value &	Q (const std::string &tag, int row, int column) const

Value &	Q (const std::string &tag)

Value &	Q (const std::string &tag, int index)

Value &	Q (const std::string &tag, int row, int column)

const Value &	Q (const std::string &tag, std::string componentName) const

Value &	Q (const std::string &tag, std::string componentName)

const Value &	Q (const std::string &tag, int index, std::string componentName) const

Value &	Q (const std::string &tag, int index, std::string componentName)

const int &	I (const std::string &tag) const

const int &	I (const std::string &tag, int index) const

int &	I (const std::string &tag)

int &	I (const std::string &tag, int index)

const std::string &	S (const std::string &tag) const

const std::string &	S (const std::string &tag, int index) const

std::string &	S (const std::string &tag)

std::string &	S (const std::string &tag, int index)

bool	operator!= (const Object &rhs) const

bool	operator== (const Object &rhs) const

bool	compareParameters (const Object &rhs) const

bool	existsI (const std::string &tag) const

bool	existsS (const std::string &tag) const

bool	existsQ (const std::string &tag) const

void	push (void) const
	store the current status of the object and all its sub-objects in the last-in-first-out queue of real variables values More...

void	pop (void)
	restore the status of the object and all its sub-objects from the last-in-first-out queue of real variables values More...

void	clear (void) const
	clear the last-in-first-out queue of real variables values used for storing and retrieving the status More...

const RangeQuantities	quantities (void)

const ConstRangeQuantities	quantities (void) const

Public Member Functions inherited from Node
	Node (Libpf::Persistency::Defaults defaults, uint32_t id=0, Persistency persistency=nullptr, Persistent parent=nullptr, Persistent *root=nullptr)

	Node (const Node &other)
	copy constructor More...

	Node (Node &&other)
	move constructor More...

virtual std::unique_ptr< Node >	clone (void) const

virtual Node &	operator= (const Node &other)
	copy assignment operator copies all elements but root which is set to nullptr More...

virtual Node &	operator= (Node &&other)
	move assignment More...

	~Node ()

int	insert (Persistency *persistency) const override

int	update (Persistency *persistency) const override

void	restore (Persistency *persistency) override

void	remove (Persistency *persistency) const override

uint32_t	rootId (void) const override

uint32_t	range (void) const override

uint32_t	getId (void) override
	returns the next available id and increments the internal counter More...

const std::string &	type (void) const override

virtual std::ostream &	printJson (std::ostream &os, int level=0) const
	print Node in JSON format More...

Node &	addChild (std::string type, uint32_t id, Persistency *persistency)

Node &	addChild (std::string type, Libpf::Persistency::Defaults defaults)

Node &	addChild (const Node &child)

Node &	addChild (std::unique_ptr< Node > child)

std::unique_ptr< Node >	prune (const std::string &tag)

const Node &	child (const std::string &tag) const

Node &	at (const std::string &fullRelativeTag)

const Node &	at (const std::string &fullRelativeTag) const

uint32_t	descendants (void) const

Persistent *	root (void) const

void	renameChild (const std::string &oldName, const std::string &newName)

bool	existsChild (std::string tag) const

bool	exists (uint32_t id)

Node &	search (uint32_t id)

bool	operator!= (const Node &rhs) const

bool	operator== (const Node &rhs) const

virtual void	readVariables (Persistency *)
	reads Q, QV and QM from persistency More...

virtual void	readParameters (Persistency *)
	reads I, IV, S and SV from persistency More...

bool	isRestored (void) const
	return whether the Node has just been retrieved from persistent storage More...

void	setIcon (std::string icon, double width, double height)

bool	hasIcon (void) const

std::string	iconName (bool raster) const

double	iconWidth (void) const

double	iconHeight (void) const

const Range	children (void)

const ConstRange	children (void) const

Public Member Functions inherited from Persistent
	Persistent (const std::string &tag, const std::string &description, Persistent *parent, uint32_t id)
	main constructor More...

	Persistent (const Persistent &)
	copy constructor More...

Persistent &	operator= (const Persistent &)
	copy assignment More...

	Persistent (Persistent &&other)
	move constructor More...

Persistent &	operator= (Persistent &&other)
	move assignment More...

	~Persistent (void)

uint32_t	id (void) const

std::string	uuid (void) const

uint32_t	parentId (void) const

virtual uint32_t	rootId (void) const =0

virtual uint32_t	range (void) const =0

virtual uint32_t	getId (void)=0
	returns the next available id and increments the internal counter More...

double	created_at (void) const

double	updated_at (void) const

void	updated_at (double u) const

virtual int	insert (Persistency *persistency) const =0

virtual int	update (Persistency *persistency) const =0

virtual void	restore (Persistency *persistency)=0

virtual void	remove (Persistency *persistency) const =0

Public Member Functions inherited from Item
	Item (const Item &other)
	copy constructor copies all elements but parent which is set to nullptr More...

Item &	operator= (const Item &other)
	copy assignment operator copies all elements but parent which is set to nullptr More...

	Item (const std::string &tag, const std::string &description, Persistent *parent)

	Item (Item &&other)
	move constructor More...

Item &	operator= (Item &&other)
	move assignment operator More...

virtual	~Item ()

const std::string &	tag () const

const std::string &	description () const

std::string	fullTag () const

const Persistent *	parent () const

virtual const std::string &	type () const =0

void	setTag (const std::string &tag)

void	setDescription (const std::string &description)

void	setWideTag (const std::wstring &tag)
	wide-character variant, More...

void	setWideDescription (const std::wstring &description)
	wide-character variant, More...

bool	operator!= (const Item &rhs) const

bool	operator== (const Item &rhs) const

Public Member Functions inherited from Diagnostic
	Diagnostic (void)

void	setVerbosity (int verbosity)
	sets the verbosity level for this instance More...

int	verbosity (void) const

Static Public Attributes
static const std::string	type_

Static Public Attributes inherited from ReactionYield
static const std::string	type_

Additional Inherited Members
Public Attributes inherited from ReactionYield
bool	silent

Public Attributes inherited from Reaction
std::vector< Quantity >	coeff
	Vector of molar stoichiometric coefficients (indexed as the list of components) More...

std::vector< Quantity >	coeffm
	Vector of mass based stoichiometric coefficient (indexed as the list of components) More...

Protected Member Functions inherited from Reaction
void	init (void)
	initialize for mass based on molar calculation More...

Protected Member Functions inherited from Model
void	printSvgXlink (std::ostream &svg, const std::string &link, double width, double height)

void	addComponentVectorVariable (std::vector< Quantity > &variable, const std::string &tag, const std::string &description, Quantity::ValueType value)

template<typename T >
void	addSubObjects (int verbosityFile, Libpf::Persistency::Defaults defaults, Persistency persistency, int count, const std::string &optionKey, const std::string &typeKey, const std::string &tagKey, const std::string &description, std::vector< T > &vector)

Protected Member Functions inherited from Object
int	retrieveInteger (const Libpf::Persistency::Defaults &defaults, uint32_t id, Persistency *persistency, std::string tag, int min, int max, int def=-1)

std::string	retrieveString (const Libpf::Persistency::Defaults &defaults, uint32_t id, Persistency *persistency, std::string tag, const std::string def)

template<class T >
void	addVariable (T &variable)

template<class T >
void	addVectorVariable (std::vector< T > &variable, const std::string &tag, const std::string &description, uint32_t size, typename T::ValueType value)

	Object (const Object &other)
	copy constructor More...

	Object (Object &&other)
	move constructor More...

Object &	operator= (const Object &)
	copy assignment operator More...

Object &	operator= (Object &&other)
	move assignment operator More...

Protected Member Functions inherited from Node
int	offset (void) const

Protected Member Functions inherited from Diagnostic
virtual	~Diagnostic ()=default

Protected Attributes inherited from Reaction
std::vector< Quantity > *	my_coeffp

Value *	ni

Phase::Mass *	out_

int	vanishingHeterogeneousComponent_

Protected Attributes inherited from Object
std::map< std::string, Integer * >	integers_
	collection of integer variables More...

std::map< std::string, IntegerVector * >	integerVectors_
	collection of integer variable vectors More...

std::map< std::string, Quantity * >	quantities_
	collection of real variables More...

std::map< std::string, QuantityVector * >	quantityVectors_
	collection of real variable vectors More...

std::map< std::string, QuantityMatrix * >	quantityMatrices_
	collection of real variable matrices More...

std::map< std::string, String * >	strings_
	collection of string variables More...

std::map< std::string, StringVector * >	stringVectors_
	collection of string variable vectors More...

Protected Attributes inherited from Node
std::map< std::string, std::unique_ptr< Node > >	children_
	the collection of direct descendants More...

Protected Attributes inherited from Item
Persistent *	parent_
	pointer to the parent Persistent; set to this by the constructor if Item is self-standing or a root Persistent of a tree More...

Protected Attributes inherited from Diagnostic
int	verbosityInstance

Static Protected Attributes inherited from Reaction
static const std::string	type_

Detailed Description

Model to represent a generic Reaction at equilibrium.

#include <libpf/units/ReactionEquilibrium.h>

Remarks

Warning: Requires the list of components to be populated before the construction; Thread safe:; Extendable:; Platform dependencies:

Constructor & Destructor Documentation

◆ ReactionEquilibrium()

ReactionEquilibrium::ReactionEquilibrium	(	Libpf::Persistency::Defaults	defaults,
		uint32_t	id = `0`,
		Persistency *	persistency = `nullptr`,
		Persistent *	parent = `nullptr`,
		Persistent *	root = `nullptr`
	)

Member Function Documentation

◆ calculateEquilibrium()

void ReactionEquilibrium::calculateEquilibrium ( const Vector & x )

Calculates the actual equilibrium constant and temperature.

◆ calculateKSollwert()

virtual void ReactionEquilibrium::calculateKSollwert ( void )

virtual

◆ calculateResidual()

void ReactionEquilibrium::calculateResidual ( Value & y )

compute K (Sollwert) by default using Gibbs free energy data; user-overridable

◆ QUANTITY() [1/6]

ReactionEquilibrium::QUANTITY	(	deltaT	,
		"Temperature approach to equilibrium"	,
		0.	0,
		"K"
	)

◆ QUANTITY() [2/6]

ReactionEquilibrium::QUANTITY	(	K	,
		"Equilibrium constant Sollwert"	,
		1.	0,
		""
	)

◆ QUANTITY() [3/6]

ReactionEquilibrium::QUANTITY	(	Kist	,
		"Equilibrium constant Ist Wert"	,
		1.	0,
		""
	)

◆ QUANTITY() [4/6]

ReactionEquilibrium::QUANTITY	(	P	,
		"Equilibrium pressure"	,
		101325	,
		"Pa"
	)

◆ QUANTITY() [5/6]

ReactionEquilibrium::QUANTITY	(	Tact	,
		"Actual temperature"	,
		298.	15,
		"K"
	)

◆ QUANTITY() [6/6]

ReactionEquilibrium::QUANTITY	(	Teq	,
		"Equilibrium temperature"	,
		298.	15,
		"K"
	)

◆ type()

const std::string & ReactionEquilibrium::type ( void ) const

inlineoverridevirtual

Returns: the C++ name of the class the instance belongs to

Note: it is the responsibility of the caller to not access this reference after the lifecycle of the Item

Reimplemented from Reaction.

Reimplemented in ReactionWaterGasShiftEquilibrium, ReactionOxidationEquilibriumCH4, ReactionReformingEquilibriumCH4, ReactionReformingEquilibriumC2H6, ReactionReformingEquilibriumC3H8, ReactionReformingEquilibriumMeOH, ReactionSynthesisEquilibriumNH3, and ReactionOxidationEquilibriumN2.

Member Data Documentation

◆ type_

const std::string ReactionEquilibrium::type_

static

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

ReactionEquilibrium.h

Public Member Functions

Static Public Attributes

Additional Inherited Members