Model to represent a generic Reaction object. More...

#include <Reaction.h>

Inheritance diagram for Reaction:

Public Member Functions

 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)
 
ObjectiveNleAdobjectiveFunction (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 Valueoutflow (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 ObjectiveNleAdobjectiveFunction (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...
 
Nodeoperator= (const Node &) override
 copy assignment operator More...
 
Nodeoperator= (Node &&other) override
 move assignment More...
 
 ~Object (void)
 
const std::string & type (void) const override
 
Objectat (const std::string &fullRelativeTag)
 
const Objectat (const std::string &fullRelativeTag) const
 
Objectat (const std::string &fullRelativeTag, int index)
 
const ValueQ (const std::string &tag) const
 
const ValueQ (const std::string &tag, int index) const
 
const ValueQ (const std::string &tag, int row, int column) const
 
ValueQ (const std::string &tag)
 
ValueQ (const std::string &tag, int index)
 
ValueQ (const std::string &tag, int row, int column)
 
const ValueQ (const std::string &tag, std::string componentName) const
 
ValueQ (const std::string &tag, std::string componentName)
 
const ValueQ (const std::string &tag, int index, std::string componentName) const
 
ValueQ (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< Nodeclone (void) const
 
virtual Nodeoperator= (const Node &other)
 copy assignment operator copies all elements but root which is set to nullptr More...
 
virtual Nodeoperator= (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...
 
NodeaddChild (std::string type, uint32_t id, Persistency *persistency)
 
NodeaddChild (std::string type, Libpf::Persistency::Defaults defaults)
 
NodeaddChild (const Node &child)
 
NodeaddChild (std::unique_ptr< Node > child)
 
std::unique_ptr< Nodeprune (const std::string &tag)
 
const Nodechild (const std::string &tag) const
 
Nodeat (const std::string &fullRelativeTag)
 
const Nodeat (const std::string &fullRelativeTag) const
 
uint32_t descendants (void) const
 
Persistentroot (void) const
 
void renameChild (const std::string &oldName, const std::string &newName)
 
bool existsChild (std::string tag) const
 
bool exists (uint32_t id)
 
Nodesearch (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...
 
Persistentoperator= (const Persistent &)
 copy assignment More...
 
 Persistent (Persistent &&other)
 move constructor More...
 
Persistentoperator= (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...
 
Itemoperator= (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...
 
Itemoperator= (Item &&other)
 move assignment operator More...
 
virtual ~Item ()
 
const std::string & tag () const
 
const std::string & description () const
 
std::string fullTag () const
 
const Persistentparent () 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
 

Public Attributes

std::vector< Quantitycoeff
 Vector of molar stoichiometric coefficients (indexed as the list of components) More...
 
std::vector< Quantitycoeffm
 Vector of mass based stoichiometric coefficient (indexed as the list of components) More...
 

Protected Member Functions

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

std::vector< Quantity > * my_coeffp
 
Valueni
 
Phase::Massout_
 
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
Persistentparent_
 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

static const std::string type_
 

Detailed Description

Model to represent a generic Reaction object.

#include <libpf/units/Reaction.h>

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

Constructor & Destructor Documentation

◆ Reaction()

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

◆ ~Reaction()

Reaction::~Reaction ( void  )

Member Function Documentation

◆ actualRate()

Value Reaction::actualRate ( int  i)

return actual rate of reaction for component i

◆ bound()

virtual void Reaction::bound ( void  )
pure virtual

bound conversion

Implemented in ReactionYield.

◆ category()

Libpf::Utility::Category Reaction::category ( void  ) const
overridevirtual

return model Category

Implements Model.

◆ init()

void Reaction::init ( void  )
protected

initialize for mass based on molar calculation

◆ initializeNonPersistents()

void Reaction::initializeNonPersistents ( void  )
inlineoverridevirtual

estimates hidden, non-persistent unknowns from the current results

Implements Model.

◆ INTEGER()

Reaction::INTEGER ( keycomp  ,
"Key component"  ,
1 
)

◆ objectiveFunction()

ObjectiveNleAd * Reaction::objectiveFunction ( void  )
inlineoverridevirtual

returns a pointer to the model's objective function

Implements Model.

◆ outflow()

const Value & Reaction::outflow ( int  i) const

return outlet flow for component i

◆ postcalc()

virtual void Reaction::postcalc ( void  )
pure virtual

update z or conv according to option and write into destination phase

Implemented in ReactionYield.

◆ precalc()

virtual void Reaction::precalc ( void  )
pure virtual

calculate actconv but not write in destination phase

Implemented in ReactionYield.

◆ QUANTITY() [1/3]

Reaction::QUANTITY ( actconv  ,
"Actual rate of Reaction ,
0.  0,
UnitArray(INT_MAX)   
)

◆ QUANTITY() [2/3]

Reaction::QUANTITY ( conv  ,
"Rate of Reaction ,
0.  0,
UnitArray(INT_MAX)   
)

◆ QUANTITY() [3/3]

Reaction::QUANTITY ( ,
"Fractional conversion in terms of key component"  ,
0.  0,
""   
)

◆ setcoeff() [1/2]

void Reaction::setcoeff ( int  i,
double  val 
)

set molar stoichiometric coefficient coeff for component i to val and update the corresponding coeffm

◆ setcoeff() [2/2]

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

set molar stoichiometric coefficient coeff for component with name n to val and update the corresponding coeffm

◆ setout()

void Reaction::setout ( Phase::Mass out)

set internal pointer to point at the destination stream's total phase

◆ setVanishingHeterogeneousComponentProduct()

void Reaction::setVanishingHeterogeneousComponentProduct ( void  )

◆ setVanishingHeterogeneousComponentReactant()

void Reaction::setVanishingHeterogeneousComponentReactant ( void  )

◆ type()

Member Data Documentation

◆ coeff

std::vector<Quantity> Reaction::coeff

Vector of molar stoichiometric coefficients (indexed as the list of components)

◆ coeffm

std::vector<Quantity> Reaction::coeffm

Vector of mass based stoichiometric coefficient (indexed as the list of components)

◆ my_coeffp

std::vector<Quantity>* Reaction::my_coeffp
protected

◆ ni

Value* Reaction::ni
protected

not persistent, used as temporary workspace can be mass based or molar

◆ out_

Phase::Mass* Reaction::out_
protected

◆ type_

const std::string Reaction::type_
staticprotected

◆ vanishingHeterogeneousComponent_

int Reaction::vanishingHeterogeneousComponent_
protected

used in handling heterogeneous equilibrium reactions with vanishing solid reactants or products -1 = reactant 0 = inert +1 = product


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