Interface class for the vcs thermo equilibrium solver package, which generally describes the problem to be solved. More...

#include <vcs_prob.h>

Collaboration diagram for VCS_PROB:

[legend]

Public Member Functions
	VCS_PROB (size_t nsp, size_t nel, size_t nph)
	Constructor. More...

void	resizePhase (size_t nPhase, int force)
	Resizes all of the phase lists within the structure. More...

void	resizeSpecies (size_t nsp, int force)
	Resizes all of the species lists within the structure. More...

void	resizeElements (size_t nel, int force)
	Resizes all of the element lists within the structure. More...

void	set_gai ()
	Calculate the element abundance vector from the mole numbers. More...

void	prob_report (int print_lvl)
	Print out the problem specification in all generality as it currently exists in the VCS_PROB object. More...

void	addPhaseElements (vcs_VolPhase *volPhase)
	Add elements to the local element list. More...

size_t	addElement (const char *elNameNew, int elType, int elactive)
	This routine resizes the number of elements in the VCS_PROB object by adding a new element to the end of the element list. More...

size_t	addOnePhaseSpecies (vcs_VolPhase *volPhase, size_t k, size_t kT)
	This routines adds entries for the formula matrix for one species. More...

void	reportCSV (const std::string &reportFile)

void	setDebugPrintLvl (int vcs_debug_print_lvl)
	Set the debug level. More...

Public Attributes
int	prob_type
	Problem type. More...

size_t	nspecies
	Total number of species in the problems. More...

size_t	NSPECIES0
	Species number used to size data structures. More...

size_t	ne
	Number of element constraints in the equilibrium problem. More...

size_t	NE0
	Number of element constraints used to size data structures involving elements. More...

size_t	NPhase
	Number of phases in the problem. More...

size_t	NPHASE0
	Number of phases used to size data structures. More...

vector_fp	m_gibbsSpecies
	Vector of chemical potentials of the species. More...

vector_fp	w
	Total number of moles of the kth species. More...

vector_fp	mf
	Mole fraction vector. More...

vector_fp	gai
	Element abundances for jth element. More...

Array2D	FormulaMatrix
	Formula Matrix for the problem. More...

vector_int	SpeciesUnknownType
	Specifies the species unknown type. More...

double	T
	Temperature (Kelvin) More...

double	PresPA
	Pressure. More...

double	Vol
	Volume of the entire system. More...

vector_fp	VolPM
	Partial Molar Volumes of species. More...

int	iest
	Specification of the initial estimate method. More...

double	tolmaj
	Tolerance requirement for major species. More...

double	tolmin
	Tolerance requirement for minor species. More...

std::vector< size_t >	PhaseID
	Mapping between the species and the phases. More...

std::vector< std::string >	SpName
	Vector of strings containing the species names. More...

std::vector< std::string >	ElName
	vector of strings containing the element names More...

vector_int	m_elType
	vector of Element types More...

vector_int	ElActive
	Specifies whether an element constraint is active. More...

vector_fp	WtSpecies
	Molecular weight of species. More...

vector_fp	Charge
	Charge of each species. More...

std::vector< vcs_VolPhase * >	VPhaseList
	Array of phase structures. More...

std::string	Title

std::vector< VCS_SPECIES_THERMO * >	SpeciesThermo
	Vector of pointers to thermo structures which identify the model and parameters for evaluating the thermodynamic functions for that particular species. More...

int	m_Iterations
	Number of iterations. This is an output variable. More...

int	m_NumBasisOptimizations
	Number of basis optimizations used. This is an output variable. More...

int	m_printLvl
	Print level for print routines. More...

int	vcs_debug_print_lvl
	Debug print lvl. More...

Detailed Description

Interface class for the vcs thermo equilibrium solver package, which generally describes the problem to be solved.

Definition at line 22 of file vcs_prob.h.

Constructor & Destructor Documentation

◆ VCS_PROB()

VCS_PROB	(	size_t	nsp,
		size_t	nel,
		size_t	nph
	)

Constructor.

This constructor initializes the sizes within the object to parameter values.

Parameters

nsp	number of species
nel	number of elements
nph	number of phases

Definition at line 24 of file vcs_prob.cpp.

Member Function Documentation

◆ resizePhase()

void resizePhase	(	size_t	nPhase,
		int	force
	)

Resizes all of the phase lists within the structure.

Note, this doesn't change the number of phases in the problem. It will change NPHASE0 if nPhase is greater than NPHASE0.

Parameters

nPhase	size to dimension all the phase lists to
force	If true, this will dimension the size to be equal to `nPhase` even if `nPhase` is less than the current value of NPHASE0

Deprecated:: Unused. To be removed after Cantera 2.3.

Definition at line 104 of file vcs_prob.cpp.

References VCS_PROB::NPHASE0, and Cantera::warn_deprecated().

◆ resizeSpecies()

void resizeSpecies	(	size_t	nsp,
		int	force
	)

Resizes all of the species lists within the structure.

Note, this doesn't change the number of species in the problem. It will change NSPECIES0 if nsp is greater than NSPECIES0.

Parameters

nsp	size to dimension all the species lists to
force	If true, this will dimension the size to be equal to `nsp` even if `nsp` is less than the current value of NSPECIES0

Deprecated:: Unused. To be removed after Cantera 2.3.

Definition at line 113 of file vcs_prob.cpp.

References VCS_PROB::Charge, VCS_PROB::FormulaMatrix, VCS_PROB::m_gibbsSpecies, VCS_PROB::mf, VCS_PROB::NE0, VCS_PROB::nspecies, VCS_PROB::NSPECIES0, VCS_PROB::PhaseID, Array2D::resize(), VCS_PROB::SpeciesUnknownType, VCS_PROB::SpName, VCS_SPECIES_TYPE_MOLNUM, VCS_PROB::VolPM, VCS_PROB::w, Cantera::warn_deprecated(), and VCS_PROB::WtSpecies.

◆ resizeElements()

void resizeElements	(	size_t	nel,
		int	force
	)

Resizes all of the element lists within the structure.

Note, this doesn't change the number of element constraints in the problem. It will change NE0 if nel is greater than NE0.

Parameters

nel	size to dimension all the elements lists
force	If true, this will dimension the size to be equal to `nel` even if `nel` is less than the current value of NE0

Definition at line 135 of file vcs_prob.cpp.

References VCS_PROB::ElActive, VCS_PROB::ElName, VCS_PROB::FormulaMatrix, VCS_PROB::gai, VCS_PROB::m_elType, VCS_PROB::ne, VCS_PROB::NE0, VCS_PROB::NSPECIES0, Array2D::resize(), and VCS_ELEM_TYPE_ABSPOS.

Referenced by VCS_PROB::addElement().

◆ set_gai()

void set_gai ( )

Calculate the element abundance vector from the mole numbers.

Definition at line 148 of file vcs_prob.cpp.

References VCS_PROB::FormulaMatrix, VCS_PROB::gai, VCS_PROB::ne, VCS_PROB::nspecies, VCS_PROB::SpeciesUnknownType, VCS_SPECIES_TYPE_INTERFACIALVOLTAGE, and VCS_PROB::w.

Referenced by Cantera::vcs_Cantera_update_vprob().

◆ prob_report()

void prob_report ( int print_lvl )

Print out the problem specification in all generality as it currently exists in the VCS_PROB object.

Parameters

print_lvl

Parameter lvl for printing

0 - no printing
1 - all printing

Definition at line 160 of file vcs_prob.cpp.

References VCS_PROB::ElActive, VCS_PROB::ElName, vcs_VolPhase::eos_name(), vcs_VolPhase::G0_calc_one(), VCS_PROB::gai, vcs_VolPhase::GStar_calc_one(), VCS_PROB::iest, VCS_PROB::m_elType, vcs_VolPhase::m_gasPhase, VCS_PROB::m_printLvl, vcs_VolPhase::m_singleSpecies, VCS_PROB::ne, VCS_PROB::NPhase, VCS_PROB::nspecies, vcs_VolPhase::nSpecies(), VCS_PROB::PhaseID, vcs_VolPhase::PhaseName, plogf, VCS_PROB::PresPA, VCS_PROB::prob_type, vcs_VolPhase::setState_TP(), VCS_PROB::SpeciesUnknownType, vcs_VolPhase::spGlobalIndexVCS(), VCS_PROB::SpName, VCS_PROB::T, vcs_VolPhase::totalMoles(), vcs_VolPhase::totalMolesInert(), VCS_SPECIES_TYPE_INTERFACIALVOLTAGE, VCS_SPECIES_TYPE_MOLNUM, vcs_VolPhase::VP_ID_, VCS_PROB::VPhaseList, and VCS_PROB::w.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP().

◆ addPhaseElements()

void addPhaseElements ( vcs_VolPhase * volPhase )

Add elements to the local element list.

This routine sorts through the elements defined in the vcs_VolPhase object. It then adds the new elements to the VCS_PROB object, and creates a global map, which is stored in the vcs_VolPhase object. Id and matching of elements is done strictly via the element name, with case not mattering.

The routine also fills in the position of the element in the vcs_VolPhase object's ElGlobalIndex field.

Parameters

volPhase Object containing the phase to be added. The elements in this phase are parsed for addition to the global element list

Definition at line 261 of file vcs_prob.cpp.

References VCS_PROB::addElement(), vcs_VolPhase::elementName(), vcs_VolPhase::elementType(), VCS_PROB::ElName, VCS_PROB::ne, vcs_VolPhase::nElemConstraints(), Cantera::npos, and vcs_VolPhase::setElemGlobalIndex().

◆ addElement()

size_t addElement	(	const char *	elNameNew,
		int	elType,
		int	elactive
	)

This routine resizes the number of elements in the VCS_PROB object by adding a new element to the end of the element list.

The element name is added. Formula vector entries ang element abundances for the new element are set to zero.

Parameters

elNameNew	New name of the element
elType	Type of the element
elactive	boolean indicating whether the element is active

Returns: the index number of the new element

Definition at line 288 of file vcs_prob.cpp.

References VCS_PROB::ElActive, VCS_PROB::ElName, VCS_PROB::m_elType, VCS_PROB::ne, and VCS_PROB::resizeElements().

Referenced by VCS_PROB::addPhaseElements().

◆ addOnePhaseSpecies()

size_t addOnePhaseSpecies	(	vcs_VolPhase *	volPhase,
		size_t	k,
		size_t	kT
	)

This routines adds entries for the formula matrix for one species.

This routines adds entries for the formula matrix for this object for one species

This object also fills in the index filed, IndSpecies, within the volPhase object.

Parameters

volPhase	object containing the species
k	Species number within the volPhase k
kT	global Species number within this object

Definition at line 303 of file vcs_prob.cpp.

References AssertThrowMsg, vcs_VolPhase::elemGlobalIndex(), VCS_PROB::FormulaMatrix, vcs_VolPhase::getFormulaMatrix(), vcs_VolPhase::nElemConstraints(), Cantera::npos, VCS_PROB::nspecies, and vcs_VolPhase::setSpGlobalIndexVCS().

◆ setDebugPrintLvl()

void setDebugPrintLvl ( int vcs_debug_print_lvl )

Set the debug level.

Parameters

vcs_debug_print_lvl input debug level

Definition at line 449 of file vcs_prob.cpp.

References VCS_PROB::vcs_debug_print_lvl.

Member Data Documentation

◆ prob_type

int prob_type

Problem type.

I.e., the identity of what is held constant. Currently, T and P are held constant, and this input is ignored

Definition at line 27 of file vcs_prob.h.

Referenced by VCS_PROB::prob_report(), Cantera::vcs_Cantera_to_vprob(), and Cantera::vcs_Cantera_update_vprob().

◆ nspecies

size_t nspecies

Total number of species in the problems.

Definition at line 30 of file vcs_prob.h.

Referenced by VCS_PROB::addOnePhaseSpecies(), vcs_MultiPhaseEquil::equilibrate_TP(), VCS_PROB::prob_report(), VCS_PROB::resizeSpecies(), VCS_PROB::set_gai(), Cantera::vcs_Cantera_to_vprob(), Cantera::vcs_Cantera_update_vprob(), VCS_SOLVE::vcs_prob_specifyFully(), and VCS_SOLVE::vcs_PS().

◆ NSPECIES0

size_t NSPECIES0

Species number used to size data structures.

Definition at line 33 of file vcs_prob.h.

Referenced by VCS_PROB::resizeElements(), and VCS_PROB::resizeSpecies().

◆ ne

size_t ne

Number of element constraints in the equilibrium problem.

Definition at line 36 of file vcs_prob.h.

Referenced by VCS_PROB::addElement(), VCS_PROB::addPhaseElements(), VCS_PROB::prob_report(), VCS_PROB::resizeElements(), VCS_PROB::set_gai(), Cantera::vcs_Cantera_to_vprob(), VCS_SOLVE::vcs_PS(), and VCS_SOLVE::vcs_wellPosed().

◆ NE0

size_t NE0

Number of element constraints used to size data structures involving elements.

Definition at line 40 of file vcs_prob.h.

Referenced by VCS_PROB::resizeElements(), and VCS_PROB::resizeSpecies().

◆ NPhase

size_t NPhase

Number of phases in the problem.

Definition at line 43 of file vcs_prob.h.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP(), VCS_PROB::prob_report(), vcs_MultiPhaseEquil::reportCSV(), Cantera::vcs_Cantera_to_vprob(), Cantera::vcs_Cantera_update_vprob(), VCS_SOLVE::vcs_prob_update(), and VCS_SOLVE::vcs_PS().

◆ NPHASE0

size_t NPHASE0

Number of phases used to size data structures.

Definition at line 46 of file vcs_prob.h.

Referenced by VCS_PROB::resizePhase().

◆ m_gibbsSpecies

vector_fp m_gibbsSpecies

Vector of chemical potentials of the species.

This is a calculated output quantity. length = number of species.

Definition at line 50 of file vcs_prob.h.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP(), vcs_MultiPhaseEquil::reportCSV(), VCS_PROB::resizeSpecies(), Cantera::vcs_Cantera_update_vprob(), VCS_SOLVE::vcs_prob_specify(), and VCS_SOLVE::vcs_prob_update().

◆ w

vector_fp w

Total number of moles of the kth species.

This is both an input and an output variable. On input, this is an estimate of the mole numbers. The actual element abundance vector contains the problem specification.

On output, this contains the solution for the total number of moles of the kth species.

Definition at line 61 of file vcs_prob.h.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP(), VCS_PROB::prob_report(), VCS_PROB::resizeSpecies(), VCS_PROB::set_gai(), Cantera::vcs_Cantera_update_vprob(), VCS_SOLVE::vcs_prob_specify(), and VCS_SOLVE::vcs_prob_update().

◆ mf

vector_fp mf

Mole fraction vector.

This is a calculated vector, calculated from w[]. length number of species.

Definition at line 65 of file vcs_prob.h.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP(), vcs_MultiPhaseEquil::reportCSV(), VCS_PROB::resizeSpecies(), Cantera::vcs_Cantera_update_vprob(), VCS_SOLVE::vcs_prob_specify(), and VCS_SOLVE::vcs_prob_update().

◆ gai

vector_fp gai

Element abundances for jth element.

This is input from the input file and is considered a constant from thereon within the vcs_solve_TP().

Definition at line 72 of file vcs_prob.h.

Referenced by VCS_PROB::prob_report(), VCS_PROB::resizeElements(), VCS_PROB::set_gai(), VCS_SOLVE::vcs_prob_specify(), and VCS_SOLVE::vcs_wellPosed().

◆ FormulaMatrix

Array2D FormulaMatrix

Formula Matrix for the problem.

FormulaMatrix(kspec,j) = Number of elements, j, in the kspec species

Definition at line 78 of file vcs_prob.h.

Referenced by VCS_PROB::addOnePhaseSpecies(), VCS_PROB::resizeElements(), VCS_PROB::resizeSpecies(), and VCS_PROB::set_gai().

◆ SpeciesUnknownType

vector_int SpeciesUnknownType

Specifies the species unknown type.

There are two types. One is the straightforward species, with the mole number w[k], as the unknown. The second is the an interfacial voltage where w[k] refers to the interfacial voltage in volts.

These species types correspond to metallic electrons corresponding to electrodes. The voltage and other interfacial conditions sets up an interfacial current, which is set to zero in this initial treatment. Later we may have non-zero interfacial currents.

Definition at line 91 of file vcs_prob.h.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP(), VCS_PROB::prob_report(), VCS_PROB::resizeSpecies(), VCS_PROB::set_gai(), Cantera::vcs_Cantera_update_vprob(), and VCS_SOLVE::vcs_prob_update().

◆ T

double T

Temperature (Kelvin)

Specification of the temperature for the equilibrium problem

Definition at line 97 of file vcs_prob.h.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP(), VCS_PROB::prob_report(), Cantera::vcs_Cantera_to_vprob(), Cantera::vcs_Cantera_update_vprob(), VCS_SOLVE::vcs_prob_specify(), and VCS_SOLVE::vcs_prob_update().

◆ PresPA

double PresPA

Pressure.

Definition at line 100 of file vcs_prob.h.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP(), VCS_PROB::prob_report(), Cantera::vcs_Cantera_to_vprob(), Cantera::vcs_Cantera_update_vprob(), VCS_SOLVE::vcs_prob_specify(), and VCS_SOLVE::vcs_prob_update().

◆ Vol

double Vol

Volume of the entire system.

Note, this is an output variable atm

Definition at line 106 of file vcs_prob.h.

Referenced by Cantera::vcs_Cantera_to_vprob(), Cantera::vcs_Cantera_update_vprob(), VCS_SOLVE::vcs_prob_specify(), and VCS_SOLVE::vcs_prob_update().

◆ VolPM

vector_fp VolPM

Partial Molar Volumes of species.

This is a calculated vector, calculated from w[]. length number of species.

Definition at line 113 of file vcs_prob.h.

Referenced by VCS_PROB::resizeSpecies(), and VCS_SOLVE::vcs_prob_update().

◆ iest

int iest

Specification of the initial estimate method.

0: user estimate
1: user estimate if satisifies elements
-1: machine estimate

Definition at line 121 of file vcs_prob.h.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP(), VCS_PROB::prob_report(), Cantera::vcs_Cantera_to_vprob(), Cantera::vcs_Cantera_update_vprob(), and VCS_SOLVE::vcs_prob_specify().

◆ tolmaj

double tolmaj

Tolerance requirement for major species.

Definition at line 124 of file vcs_prob.h.

Referenced by VCS_SOLVE::vcs_prob_specify().

◆ tolmin

double tolmin

Tolerance requirement for minor species.

Definition at line 127 of file vcs_prob.h.

Referenced by VCS_SOLVE::vcs_prob_specify().

◆ PhaseID

std::vector<size_t> PhaseID

Mapping between the species and the phases.

Definition at line 130 of file vcs_prob.h.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP(), VCS_PROB::prob_report(), VCS_PROB::resizeSpecies(), and Cantera::vcs_Cantera_update_vprob().

◆ SpName

std::vector<std::string> SpName

Vector of strings containing the species names.

Definition at line 133 of file vcs_prob.h.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP(), VCS_PROB::prob_report(), VCS_PROB::resizeSpecies(), and Cantera::vcs_Cantera_update_vprob().

◆ ElName

std::vector<std::string> ElName

vector of strings containing the element names

Definition at line 136 of file vcs_prob.h.

Referenced by VCS_PROB::addElement(), VCS_PROB::addPhaseElements(), VCS_PROB::prob_report(), and VCS_PROB::resizeElements().

◆ m_elType

vector_int m_elType

vector of Element types

Definition at line 139 of file vcs_prob.h.

Referenced by VCS_PROB::addElement(), VCS_PROB::prob_report(), and VCS_PROB::resizeElements().

◆ ElActive

vector_int ElActive

Specifies whether an element constraint is active.

The default is true Length = nelements

Definition at line 146 of file vcs_prob.h.

Referenced by VCS_PROB::addElement(), VCS_PROB::prob_report(), and VCS_PROB::resizeElements().

◆ WtSpecies

vector_fp WtSpecies

Molecular weight of species.

WtSpecies[k] = molecular weight of species in gm/mol

Definition at line 152 of file vcs_prob.h.

Referenced by VCS_PROB::resizeSpecies().

◆ Charge

vector_fp Charge

Charge of each species.

Definition at line 155 of file vcs_prob.h.

Referenced by VCS_PROB::resizeSpecies().

◆ VPhaseList

std::vector<vcs_VolPhase*> VPhaseList

Array of phase structures.

Definition at line 158 of file vcs_prob.h.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP(), VCS_PROB::prob_report(), vcs_MultiPhaseEquil::reportCSV(), Cantera::vcs_Cantera_to_vprob(), Cantera::vcs_Cantera_update_vprob(), VCS_SOLVE::vcs_prob_specify(), and VCS_SOLVE::vcs_prob_update().

◆ SpeciesThermo

std::vector<VCS_SPECIES_THERMO*> SpeciesThermo

Vector of pointers to thermo structures which identify the model and parameters for evaluating the thermodynamic functions for that particular species.

Definition at line 166 of file vcs_prob.h.

◆ m_Iterations

int m_Iterations

Number of iterations. This is an output variable.

Definition at line 169 of file vcs_prob.h.

Referenced by vcs_MultiPhaseEquil::reportCSV(), and VCS_SOLVE::vcs_prob_update().

◆ m_NumBasisOptimizations

int m_NumBasisOptimizations

Number of basis optimizations used. This is an output variable.

Definition at line 172 of file vcs_prob.h.

Referenced by vcs_MultiPhaseEquil::reportCSV(), and VCS_SOLVE::vcs_prob_update().

◆ m_printLvl

int m_printLvl

Print level for print routines.

Definition at line 175 of file vcs_prob.h.

Referenced by vcs_MultiPhaseEquil::determine_PhaseStability(), vcs_MultiPhaseEquil::equilibrate_TP(), VCS_PROB::prob_report(), Cantera::vcs_Cantera_to_vprob(), Cantera::vcs_Cantera_update_vprob(), and vcs_MultiPhaseEquil::vcs_MultiPhaseEquil().

◆ vcs_debug_print_lvl

int vcs_debug_print_lvl

Debug print lvl.

Definition at line 178 of file vcs_prob.h.

Referenced by VCS_PROB::setDebugPrintLvl().

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

Public Member Functions

Public Attributes

Detailed Description

Constructor & Destructor Documentation

◆ VCS_PROB()

Member Function Documentation

◆ resizePhase()

◆ resizeSpecies()

◆ resizeElements()

◆ set_gai()

◆ prob_report()

◆ addPhaseElements()

◆ addElement()

◆ addOnePhaseSpecies()

◆ setDebugPrintLvl()

Member Data Documentation

◆ prob_type

◆ nspecies

◆ NSPECIES0

◆ ne

◆ NE0

◆ NPhase

◆ NPHASE0

◆ m_gibbsSpecies

◆ w

◆ mf

◆ gai

◆ FormulaMatrix

◆ SpeciesUnknownType

◆ T

◆ PresPA

◆ Vol

◆ VolPM

◆ iest

◆ tolmaj

◆ tolmin

◆ PhaseID

◆ SpName

◆ ElName

◆ m_elType

◆ ElActive

◆ WtSpecies

◆ Charge

◆ VPhaseList

◆ SpeciesThermo

◆ m_Iterations

◆ m_NumBasisOptimizations

◆ m_printLvl

◆ vcs_debug_print_lvl