MultiPhase Class Reference
[Equilibrium Solver Capability]

A class for multiphase mixtures. More...

#include <MultiPhase.h>

Public Types
typedef size_t	index_t
	Shorthand for an index variable that can't be negative.
typedef ThermoPhase	phase_t
	Shorthand for a ThermoPhase.
typedef DenseMatrix	array_t
	shorthand for a 2D matrix
typedef std::vector< phase_t * >	phase_list
	Shorthand for a vector of pointers to ThermoPhase's.
Public Member Functions
	MultiPhase ()
	Constructor.
virtual	~MultiPhase ()
	Destructor.
void	addPhases (phase_list &phases, const vector_fp &phaseMoles)
	Add a vector of phases to the mixture.
void	addPhases (MultiPhase &mix)
	Add all phases present in 'mix' to this mixture.
void	addPhase (phase_t *p, doublereal moles)
	Add a phase to the mixture.
int	nElements () const
	Number of elements.
std::string	elementName (int m) const
	Returns the string name of the global element m.
int	elementIndex (std::string name) const
	Returns the index of the element with name name.
int	nSpecies () const
	Number of species, summed over all phases.
std::string	speciesName (const int kGlob) const
	Name of species with global index kGlob.
doublereal	nAtoms (const int kGlob, const int mGlob) const
	Returns the Number of atoms of global element mGlob in global species kGlob.
void	getMoleFractions (doublereal *const x) const
	Returns the global Species mole fractions.
void	init ()
	Process phases and build atomic composition array.
std::string	phaseName (const index_t iph) const
	Returns the name of the n'th phase.
int	phaseIndex (const std::string &pName) const
	Returns the index, given the phase name.
doublereal	phaseMoles (const index_t n) const
	Return the number of moles in phase n.
void	setPhaseMoles (const index_t n, const doublereal moles)
	Set the number of moles of phase with index n.
phase_t &	phase (index_t n)
	Return a ThermoPhase reference to phase n.
doublereal	speciesMoles (index_t kGlob) const
	Returns the moles of global species `k`.
int	speciesIndex (index_t k, index_t p) const
	Return the global index of the species belonging to phase number `p` with local index `k` within the phase.
int	speciesIndex (std::string speciesName, std::string phaseName)
	Return the global index of the species belonging to phase name `phaseName` with species name `speciesName`.
doublereal	minTemp () const
	Minimum temperature for which all solution phases have valid thermo data.
doublereal	maxTemp () const
	Maximum temperature for which all solution phases have valid thermo data.
doublereal	charge () const
	Total charge (Coulombs).
doublereal	phaseCharge (index_t p) const
	Charge (Coulombs) of phase with index p.
doublereal	elementMoles (index_t m) const
	Total moles of global element m, summed over all phases.
void	getChemPotentials (doublereal *mu) const
	Returns a vector of Chemical potentials.
void	getValidChemPotentials (doublereal not_mu, doublereal *mu, bool standard=false) const
	Returns a vector of Valid chemical potentials.
doublereal	temperature () const
	Temperature [K].
doublereal	equilibrate (int XY, doublereal err=1.0e-9, int maxsteps=1000, int maxiter=200, int loglevel=-99)
	Set the mixture to a state of chemical equilibrium.
void	setTemperature (const doublereal T)
	Set the temperature [K].
void	setState_TP (const doublereal T, const doublereal Pres)
	Set the state of the underlying ThermoPhase objects in one call.
void	setState_TPMoles (const doublereal T, const doublereal Pres, const doublereal *Moles)
	Set the state of the underlying ThermoPhase objects in one call.
doublereal	pressure () const
	Pressure [Pa].
doublereal	volume () const
	Volume [m^3].
void	setPressure (doublereal P)
	Set the pressure [Pa].
doublereal	enthalpy () const
	Enthalpy [J].
doublereal	IntEnergy () const
	Enthalpy [J].
doublereal	entropy () const
	Entropy [J/K].
doublereal	gibbs () const
	Gibbs function [J].
doublereal	cp () const
	Heat capacity at constant pressure [J/K].
index_t	nPhases () const
	Number of phases.
bool	solutionSpecies (index_t kGlob) const
	Return true is species kGlob is a species in a multicomponent solution phase.
int	speciesPhaseIndex (const index_t kGlob) const
	Returns the phase index of the Kth "global" species.
doublereal	moleFraction (const index_t kGlob) const
	Returns the mole fraction of global species k.
void	setPhaseMoleFractions (const index_t n, const doublereal *const x)
	Set the Mole fractions of the nth phase.
void	setMolesByName (compositionMap &xMap)
	Set the number numbers of species in the MultiPhase.
void	setMolesByName (const std::string &x)
	Set the Moles via a string containing their names.
void	getMoles (doublereal *molNum) const
	Return a vector of global species mole numbers.
void	setMoles (const doublereal *n)
	Sets all of the global species mole numbers.
void	addSpeciesMoles (const int indexS, const doublereal addedMoles)
	Adds moles of a certain species to the mixture.
void	getElemAbundances (doublereal *elemAbundances) const
	Retrieves a vector of element abundances.
bool	tempOK (index_t p) const
	Return true if the phase p has valid thermo data for the current temperature.
void	updateMoleFractions ()
	Update the locally-stored composition within this object to match the current compositions of the phase objects.
void	uploadMoleFractionsFromPhases ()
	Update the locally-stored composition within this object to match the current compositions of the phase objects.
Private Member Functions
void	updatePhases () const
	Set the states of the phase objects to the locally-stored state within this MultiPhase object.
void	calcElemAbundances () const
	Calculate the element abundance vector.
Private Attributes
vector_fp	m_moles
	Vector of the number of moles in each phase.
std::vector< phase_t * >	m_phase
	Vector of the ThermoPhase Pointers.
array_t	m_atoms
	Global Stoichiometric Coefficient array.
vector_fp	m_moleFractions
	Locally storred vector of mole fractions of all species comprising the MultiPhase object.
vector_int	m_spphase
	Mapping between the global species number and the phase ID.
vector_int	m_spstart
	Vector of ints containing of first species index in the global list of species for each phase.
std::vector< std::string >	m_enames
	String names of the global elements.
vector_int	m_atomicNumber
	Atomic number of each element.
std::vector< std::string >	m_snames
	Vector of species names in the problem.
std::map< std::string, int >	m_enamemap
	Returns the global element index, given the element string name.
index_t	m_np
	Number of phases in the MultiPhase object.
doublereal	m_temp
	Current value of the temperature (kelvin).
doublereal	m_press
	Current value of the pressure (Pa).
index_t	m_nel
	Number of distinct elements in all of the phases.
index_t	m_nsp
	Number of distinct species in all of the phases.
bool	m_init
	True if the init() routine has been called, and the MultiPhase frozen.
int	m_eloc
	Global ID of the element corresponding to the electronic charge.
std::vector< bool >	m_temp_OK
	Vector of bools indicating whether temperatures are ok for phases.
doublereal	m_Tmin
	Minimum temperature for which thermo parameterizations are valid.
doublereal	m_Tmax
	Minimum temperature for which thermo parameterizations are valid.
vector_fp	m_elemAbundances
	Vector of element abundances.

Detailed Description

A class for multiphase mixtures.

The mixture can contain any number of phases of any type.

This object is the basic tool used by Cantera for use in Multiphase equilibrium calculations.

It is a container for a set of phases. Each phase has a given number of kmoles. Therefore, MultiPhase may be considered an "extrinsic" thermodynamic object, in contrast to the ThermoPhase object, which is an "intrinsic" thermodynamic object.

MultiPhase may be considered to be "upstream" of the ThermoPhase objects in the sense that setting a property within MultiPhase, such as temperature, pressure, or species mole number, affects the underlying ThermoPhase object, but not the other way around.

All phases have the same temperature and pressure, and a specified number of moles for each phase. The phases do not need to have the same elements. For example, a mixture might consist of a gaseous phase with elements (H, C, O, N), a solid carbon phase containing only element C, etc. A master element set will be constructed for the mixture that is the intersection of the elements of each phase.

Below, reference is made to global species and global elements. These refer to the collective species and elements encompassing all of the phases tracked by the object.

The global element list kept by this object is an intersection of the element lists of all the phases that comprise the MultiPhase.

The global species list kept by this object is a concatenated list of all of the species in all the phases that comprise the MultiPhase. The ordering of species is contiguous with respect to the phase id.

Definition at line 65 of file MultiPhase.h.

Member Typedef Documentation

typedef DenseMatrix array_t

shorthand for a 2D matrix

Definition at line 76 of file MultiPhase.h.

typedef size_t index_t

Shorthand for an index variable that can't be negative.

Definition at line 70 of file MultiPhase.h.

typedef std::vector<phase_t*> phase_list

Shorthand for a vector of pointers to ThermoPhase's.

Definition at line 79 of file MultiPhase.h.

typedef ThermoPhase phase_t

Shorthand for a ThermoPhase.

Definition at line 73 of file MultiPhase.h.

Constructor & Destructor Documentation

MultiPhase ( )

Constructor.

The constructor takes no arguments, since phases are added using method addPhase().

Definition at line 25 of file MultiPhase.cpp.

virtual ~MultiPhase ( ) [inline, virtual]

Destructor.

Does nothing. Class MultiPhase does not take "ownership" (i.e. responsibility for destroying) the phase objects.

Definition at line 94 of file MultiPhase.h.

Member Function Documentation

void addPhase	(	phase_t *	p,
		doublereal	moles
	)

Add a phase to the mixture.

This function must be called befure the init() function is called, which serves to freeze the MultiPhase.

Parameters:

	p	pointer to the phase object
	moles	total number of moles of all species in this phase

Definition at line 57 of file MultiPhase.cpp.

References Constituents::atomicNumber(), Constituents::elementName(), MultiPhase::m_atomicNumber, MultiPhase::m_eloc, MultiPhase::m_enamemap, MultiPhase::m_enames, MultiPhase::m_init, MultiPhase::m_moles, MultiPhase::m_nel, MultiPhase::m_np, MultiPhase::m_nsp, MultiPhase::m_phase, MultiPhase::m_press, MultiPhase::m_temp, MultiPhase::m_temp_OK, MultiPhase::m_Tmax, MultiPhase::m_Tmin, ThermoPhase::maxTemp(), ThermoPhase::minTemp(), Constituents::nElements(), Constituents::nSpecies(), ThermoPhase::pressure(), and State::temperature().

Referenced by MultiPhase::addPhases().

void addPhases ( MultiPhase & mix )

Add all phases present in 'mix' to this mixture.

Parameters:

mix

Add all of the phases in another MultiPhase object to the current object.

Definition at line 39 of file MultiPhase.cpp.

References MultiPhase::addPhase(), MultiPhase::m_moles, MultiPhase::m_np, and MultiPhase::m_phase.

void addPhases	(	phase_list &	phases,
		const vector_fp &	phaseMoles
	)

Add a vector of phases to the mixture.

See the single addPhases command. This just does a bunch of phases at one time

Parameters:

	phases	Vector of pointers to phases
	phaseMoles	Vector of mole numbers in each phase (kmol)

Definition at line 47 of file MultiPhase.cpp.

References MultiPhase::addPhase(), and MultiPhase::init().

void addSpeciesMoles	(	const int	indexS,
		const doublereal	addedMoles
	)

Adds moles of a certain species to the mixture.

Parameters:

	indexS	Index of the species in the MultiPhase object
	addedMoles	Value of the moles that are added to the species.

Definition at line 474 of file MultiPhase.cpp.

References DATA_PTR, MultiPhase::getMoles(), MultiPhase::m_nsp, and MultiPhase::setMoles().

void calcElemAbundances ( ) const [private]

Calculate the element abundance vector.

Definition at line 507 of file MultiPhase.cpp.

References MultiPhase::m_atoms, MultiPhase::m_elemAbundances, MultiPhase::m_moleFractions, MultiPhase::m_moles, MultiPhase::m_nel, MultiPhase::m_np, MultiPhase::m_phase, and Constituents::nSpecies().

Referenced by MultiPhase::getElemAbundances(), and MultiPhase::uploadMoleFractionsFromPhases().

doublereal charge ( ) const

Total charge (Coulombs).

Total charge, summed over all phases.

Definition at line 224 of file MultiPhase.cpp.

References MultiPhase::m_np, and MultiPhase::phaseCharge().

doublereal cp ( ) const

Heat capacity at constant pressure [J/K].

The specific heat at constant pressure and composition (J/K).

Note that this does not account for changes in composition of the mixture with temperature.

Definition at line 367 of file MultiPhase.cpp.

References MultiPhase::m_moles, MultiPhase::m_np, MultiPhase::m_phase, and MultiPhase::updatePhases().

Referenced by MultiPhase::equilibrate().

int elementIndex ( std::string name ) const

Returns the index of the element with name name.

Parameters:

name

String name of the global element

Definition at line 866 of file MultiPhase.cpp.

References MultiPhase::m_enames, and MultiPhase::m_nel.

doublereal elementMoles ( index_t m ) const

Total moles of global element m, summed over all phases.

Total moles of element m, summed over all phases.

Parameters:

m

Index of the global element

Definition at line 208 of file MultiPhase.cpp.

References MultiPhase::m_atoms, MultiPhase::m_moleFractions, MultiPhase::m_moles, MultiPhase::m_np, MultiPhase::m_phase, and MultiPhase::speciesIndex().

std::string elementName ( int m ) const

Returns the string name of the global element m.

Parameters:

m

index of the global element

Definition at line 861 of file MultiPhase.cpp.

References MultiPhase::m_enames.

Referenced by Cantera::BasisOptimize(), and Cantera::ElemRearrange().

doublereal enthalpy ( ) const

Enthalpy [J].

The enthalpy of the mixture (J).

Definition at line 335 of file MultiPhase.cpp.

References MultiPhase::m_moles, MultiPhase::m_np, MultiPhase::m_phase, and MultiPhase::updatePhases().

Referenced by vcs_MultiPhaseEquil::equilibrate(), MultiPhase::equilibrate(), and vcs_MultiPhaseEquil::equilibrate_HP().

doublereal entropy ( ) const

Entropy [J/K].

The entropy of the mixture (J/K).

Definition at line 355 of file MultiPhase.cpp.

References MultiPhase::m_moles, MultiPhase::m_np, MultiPhase::m_phase, and MultiPhase::updatePhases().

Referenced by vcs_MultiPhaseEquil::equilibrate(), MultiPhase::equilibrate(), and vcs_MultiPhaseEquil::equilibrate_SP().

doublereal equilibrate	(	int	XY,
		doublereal	err = `1.0e-9`,
		int	maxsteps = `1000`,
		int	maxiter = `200`,
		int	loglevel = `-99`
	)

Set the mixture to a state of chemical equilibrium.

Parameters:

	XY	Integer flag specifying properties to hold fixed.
	err	Error tolerance for $\Delta \mu/RT$ for all reactions. Also used as the relative error tolerance for the outer loop.
	maxsteps	Maximum number of steps to take in solving the fixed TP problem.
	maxiter	Maximum number of "outer" iterations for problems holding fixed something other than (T,P).
	loglevel	Level of diagnostic output, written to a file in HTML format.

Definition at line 540 of file MultiPhase.cpp.

References Cantera::addLogEntry(), Cantera::beginLogGroup(), MultiPhase::cp(), Cantera::endLogGroup(), MultiPhase::enthalpy(), MultiPhase::entropy(), Cantera::error(), Cantera::fp2str(), MultiPhase::init(), Cantera::int2str(), MultiPhase::m_init, MultiPhase::m_temp, MultiPhase::m_Tmax, MultiPhase::m_Tmin, MultiPhase::pressure(), MultiPhase::setPressure(), MultiPhase::setTemperature(), MultiPhase::temperature(), Cantera::Undef, and MultiPhase::volume().

void getChemPotentials ( doublereal * mu ) const

Returns a vector of Chemical potentials.

Get the chemical potentials of all species in all phases.

Write into array mu the chemical potentials of all species [J/kmol]. The chemical potentials are related to the activities by

$\mu_k = \mu_k^0(T, P) + RT \ln a_k.$ .

Parameters:

mu

Chemical potential vector. Length = num global species. Units = J/kmol.

Definition at line 261 of file MultiPhase.cpp.

References MultiPhase::m_np, MultiPhase::m_phase, and MultiPhase::updatePhases().

void getElemAbundances ( doublereal * elemAbundances ) const

Retrieves a vector of element abundances.

Parameters:

elemAbundances

Vector of element abundances Length = number of elements in the MultiPhase object. Index is the global element index units is in kmol.

Definition at line 498 of file MultiPhase.cpp.

References MultiPhase::calcElemAbundances(), MultiPhase::m_elemAbundances, and MultiPhase::m_nel.

void getMoleFractions ( doublereal *const x ) const

Returns the global Species mole fractions.

Write the array of species mole fractions into array x. The mole fractions are normalized to sum to one in each phase.

Parameters:

x

vector of mole fractions. Length = number of global species.

Definition at line 884 of file MultiPhase.cpp.

References MultiPhase::m_moleFractions.

void getMoles ( doublereal * molNum ) const

Return a vector of global species mole numbers.

Returns a vector of the number of moles of each species in the multiphase object.

Parameters:

molNum

Vector of doubles of length nSpecies containing the global mole numbers (kmol).

Definition at line 425 of file MultiPhase.cpp.

References MultiPhase::m_moleFractions, MultiPhase::m_moles, MultiPhase::m_np, MultiPhase::m_phase, and Constituents::nSpecies().

Referenced by MultiPhase::addSpeciesMoles(), and Cantera::BasisOptimize().

void getValidChemPotentials	(	doublereal	not_mu,
		doublereal *	mu,
		bool	standard = `false`
	)			const

Returns a vector of Valid chemical potentials.

Write into array mu the chemical potentials of all species with thermo data valid for the current temperature [J/kmol]. For other species, set the chemical potential to the value not_mu. If standard is set to true, then the values returned are standard chemical potentials.

This method is designed for use in computing chemical equilibrium by Gibbs minimization. For solution phases (more than one species), this does the same thing as getChemPotentials. But for stoichiometric phases, this writes into array mu the user-specified value not_mu instead of the chemical potential if the temperature is outside the range for which the thermo data for the one species in the phase are valid. The need for this arises since many condensed phases have thermo data fit only for the temperature range for which they are stable. For example, in the NASA database, the fits for H2O(s) are only done up to 0 C, the fits for H2O(L) are only done from 0 C to 100 C, etc. Using the polynomial fits outside the range for which the fits were done can result in spurious chemical potentials, and can lead to condensed phases appearing when in fact they should be absent.

By setting not_mu to a large positive value, it is possible to force routines which seek to minimize the Gibbs free energy of the mixture to zero out any phases outside the temperature range for which their thermo data are valid.

Parameters:

	not_mu	Value of the chemical potential to set species in phases, for which the thermo data is not valid
	mu	Vector of chemical potentials length = Global species, units = J kmol-1
	standard	If this method is called with standard set to true, then the composition-independent standard chemical potentials are returned instead of the composition-dependent chemical potentials.

Definition at line 297 of file MultiPhase.cpp.

References MultiPhase::m_np, MultiPhase::m_phase, MultiPhase::nSpecies(), MultiPhase::tempOK(), and MultiPhase::updatePhases().

doublereal gibbs ( ) const

Gibbs function [J].

The Gibbs free energy of the mixture (J).

Definition at line 325 of file MultiPhase.cpp.

References MultiPhase::m_moles, MultiPhase::m_np, MultiPhase::m_phase, and MultiPhase::updatePhases().

void init ( )

Process phases and build atomic composition array.

This method must be called after all phases are added, before doing anything else with the mixture. After init() has been called, no more phases may be added.

Definition at line 130 of file MultiPhase.cpp.

References Constituents::elementIndex(), MultiPhase::m_atomicNumber, MultiPhase::m_atoms, MultiPhase::m_elemAbundances, MultiPhase::m_eloc, MultiPhase::m_enames, MultiPhase::m_init, MultiPhase::m_moleFractions, MultiPhase::m_nel, MultiPhase::m_np, MultiPhase::m_nsp, MultiPhase::m_phase, MultiPhase::m_snames, MultiPhase::m_spphase, MultiPhase::m_spstart, Constituents::nAtoms(), Constituents::nSpecies(), Constituents::speciesName(), and MultiPhase::updateMoleFractions().

Referenced by MultiPhase::addPhases(), MultiPhase::equilibrate(), MultiPhase::phase(), MultiPhase::setMoles(), MultiPhase::setState_TP(), and MultiPhase::setTemperature().

doublereal IntEnergy ( ) const

Enthalpy [J].

The internal energy of the mixture (J).

Definition at line 345 of file MultiPhase.cpp.

References MultiPhase::m_moles, MultiPhase::m_np, MultiPhase::m_phase, and MultiPhase::updatePhases().

Referenced by vcs_MultiPhaseEquil::equilibrate(), and vcs_MultiPhaseEquil::equilibrate_HP().

doublereal maxTemp ( ) const [inline]

Maximum temperature for which all solution phases have valid thermo data.

Stoichiometric phases are not considered, since they may have thermo data only valid for conditions for which they are stable.

Definition at line 259 of file MultiPhase.h.

References MultiPhase::m_Tmax.

Referenced by vcs_MultiPhaseEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), vcs_MultiPhaseEquil::equilibrate_TV(), and MultiPhase::updatePhases().

doublereal minTemp ( ) const [inline]

Minimum temperature for which all solution phases have valid thermo data.

Stoichiometric phases are not considered, since they may have thermo data only valid for conditions for which they are stable.

Definition at line 253 of file MultiPhase.h.

References MultiPhase::m_Tmin.

Referenced by vcs_MultiPhaseEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), vcs_MultiPhaseEquil::equilibrate_TV(), and MultiPhase::updatePhases().

doublereal moleFraction ( const index_t kGlob ) const

Returns the mole fraction of global species k.

Parameters:

kGlob

Index of the global species.

Definition at line 917 of file MultiPhase.cpp.

References MultiPhase::m_moleFractions.

doublereal nAtoms	(	const int	kGlob,
		const int	mGlob
	)			const

Returns the Number of atoms of global element mGlob in global species kGlob.

Parameters:

	kGlob	global species index
	mGlob	global element index

Returns:: returns the number of atoms.

Definition at line 880 of file MultiPhase.cpp.

References MultiPhase::m_atoms.

Referenced by Cantera::BasisOptimize(), and Cantera::ElemRearrange().

int nElements ( ) const [inline]

Number of elements.

Definition at line 123 of file MultiPhase.h.

References MultiPhase::m_nel.

Referenced by Cantera::BasisOptimize(), Cantera::ElemRearrange(), vcs_MultiPhaseEquil::equilibrate_TP(), and vcs_MultiPhaseEquil::vcs_MultiPhaseEquil().

index_t nPhases ( ) const [inline]

Number of phases.

Definition at line 417 of file MultiPhase.h.

References MultiPhase::m_np.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP(), Cantera::operator<<(), and vcs_MultiPhaseEquil::vcs_MultiPhaseEquil().

int nSpecies ( ) const [inline]

Number of species, summed over all phases.

Definition at line 138 of file MultiPhase.h.

References MultiPhase::m_nsp.

Referenced by Cantera::BasisOptimize(), Cantera::ElemRearrange(), vcs_MultiPhaseEquil::equilibrate_TP(), MultiPhase::getValidChemPotentials(), MultiPhase::setMolesByName(), MultiPhase::solutionSpecies(), and vcs_MultiPhaseEquil::vcs_MultiPhaseEquil().

MultiPhase::phase_t & phase ( index_t n )

Return a ThermoPhase reference to phase n.

The state of phase n is also updated to match the state stored locally in the mixture object.

Parameters:

n

Phase Index

Returns:: Reference to the ThermoPhase object for the phase

Definition at line 192 of file MultiPhase.cpp.

References DATA_PTR, MultiPhase::init(), MultiPhase::m_init, MultiPhase::m_moleFractions, MultiPhase::m_phase, MultiPhase::m_press, MultiPhase::m_spstart, and MultiPhase::m_temp.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP(), Cantera::operator<<(), and vcs_MultiPhaseEquil::reportCSV().

doublereal phaseCharge ( index_t p ) const

Charge (Coulombs) of phase with index p.

Net charge of one phase (Coulombs).

Parameters:

p

Phase Index

The net charge is computed as

$Q_p = N_p \sum_k F z_k X_k$

where the sum runs only over species in phase p.

Parameters:

p

index of the phase for which the charge is desired.

Definition at line 249 of file MultiPhase.cpp.

References MultiPhase::m_moleFractions, MultiPhase::m_moles, MultiPhase::m_phase, and MultiPhase::speciesIndex().

Referenced by MultiPhase::charge().

int phaseIndex ( const std::string & pName ) const

Returns the index, given the phase name.

Parameters:

pName

Name of the phase

Returns:: returns the index. A value of -1 means the phase isn't in the object.

Definition at line 893 of file MultiPhase.cpp.

References Phase::id(), MultiPhase::m_np, and MultiPhase::m_phase.

Referenced by MultiPhase::speciesIndex().

doublereal phaseMoles ( const index_t n ) const

Return the number of moles in phase n.

Parameters:

n

Index of the phase.

Definition at line 905 of file MultiPhase.cpp.

References MultiPhase::m_moles.

Referenced by vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), and Cantera::operator<<().

std::string phaseName ( const index_t iph ) const

Returns the name of the n'th phase.

Parameters:

iph

phase Index

Definition at line 888 of file MultiPhase.cpp.

References Phase::id(), and MultiPhase::m_phase.

doublereal pressure ( ) const [inline]

Pressure [Pa].

Definition at line 381 of file MultiPhase.h.

References MultiPhase::m_press.

Referenced by MultiPhase::equilibrate(), vcs_MultiPhaseEquil::equilibrate_TP(), vcs_MultiPhaseEquil::equilibrate_TV(), and vcs_MultiPhaseEquil::reportCSV().

void setMoles ( const doublereal * n )

Sets all of the global species mole numbers.

Set the species moles to the values in array n.

Sets the number of moles of each species in the multiphase object.

Parameters:

n

Vector of doubles of length nSpecies containing the global mole numbers (kmol).

The state of each phase object is also updated to have the specified composition and the mixture temperature and pressure.

Definition at line 445 of file MultiPhase.cpp.

References DATA_PTR, State::getMoleFractions(), MultiPhase::init(), MultiPhase::m_init, MultiPhase::m_moleFractions, MultiPhase::m_moles, MultiPhase::m_np, MultiPhase::m_phase, MultiPhase::m_press, MultiPhase::m_temp, Constituents::nSpecies(), and ThermoPhase::setState_TPX().

Referenced by MultiPhase::addSpeciesMoles(), MultiPhase::setMolesByName(), and MultiPhase::setState_TPMoles().

void setMolesByName ( const std::string & x )

Set the Moles via a string containing their names.

The string x is in the form of a composition map Species which are not listed by name in the composition map are set to zero.

Parameters:

x

string x in the form of a composition map where values are the moles of the species.

Definition at line 406 of file MultiPhase.cpp.

References MultiPhase::nSpecies(), Cantera::parseCompString(), MultiPhase::setMolesByName(), and MultiPhase::speciesName().

void setMolesByName ( compositionMap & xMap )

Set the number numbers of species in the MultiPhase.

Parameters:

xMap

CompositionMap of the species with nonzero mole numbers units = kmol.

Definition at line 393 of file MultiPhase.cpp.

References DATA_PTR, MultiPhase::nSpecies(), MultiPhase::setMoles(), and MultiPhase::speciesName().

Referenced by MultiPhase::setMolesByName().

void setPhaseMoleFractions	(	const index_t	n,
		const doublereal *const	x
	)

Set the Mole fractions of the nth phase.

Set the mole fractions of phase n to the values in array x.

This function sets the mole fractions of the nth phase. Note, the mole number of the phase stays constant

Parameters:

	n	ID of the phase
	x	Vector of input mole fractions.

Definition at line 380 of file MultiPhase.cpp.

References MultiPhase::m_moleFractions, MultiPhase::m_phase, MultiPhase::m_press, MultiPhase::m_spstart, MultiPhase::m_temp, Constituents::nSpecies(), and ThermoPhase::setState_TPX().

void setPhaseMoles	(	const index_t	n,
		const doublereal	moles
	)

Set the number of moles of phase with index n.

Parameters:

	n	Index of the phase
	moles	Number of moles in the phase (kmol)

Definition at line 909 of file MultiPhase.cpp.

References MultiPhase::m_moles.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP().

void setPressure ( doublereal P ) [inline]

Set the pressure [Pa].

Parameters:

P

Set the pressure in the MultiPhase object (Pa)

Definition at line 396 of file MultiPhase.h.

References MultiPhase::m_press, and MultiPhase::updatePhases().

Referenced by MultiPhase::equilibrate(), and vcs_MultiPhaseEquil::equilibrate_TV().

void setState_TP	(	const doublereal	T,
		const doublereal	Pres
	)

Set the state of the underlying ThermoPhase objects in one call.

Parameters:

	T	Temperature of the system (kelvin)
	Pres	pressure of the system (pascal) (kmol)

Definition at line 484 of file MultiPhase.cpp.

References MultiPhase::init(), MultiPhase::m_init, MultiPhase::m_press, MultiPhase::m_temp, and MultiPhase::updatePhases().

void setState_TPMoles	(	const doublereal	T,
		const doublereal	Pres,
		const doublereal *	Moles
	)

Set the state of the underlying ThermoPhase objects in one call.

Parameters:

	T	Temperature of the system (kelvin)
	Pres	pressure of the system (pascal)
	Moles	Vector of mole numbers of all the species in all the phases (kmol)

Definition at line 491 of file MultiPhase.cpp.

References MultiPhase::m_press, MultiPhase::m_temp, and MultiPhase::setMoles().

void setTemperature ( const doublereal T )

Set the temperature [K].

Parameters:

T

value of the temperature (Kelvin)

Definition at line 854 of file MultiPhase.cpp.

References MultiPhase::init(), MultiPhase::m_init, MultiPhase::m_temp, and MultiPhase::updatePhases().

Referenced by MultiPhase::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), and vcs_MultiPhaseEquil::equilibrate_TV().

bool solutionSpecies ( index_t kGlob ) const

Return true is species kGlob is a species in a multicomponent solution phase.

True if species k belongs to a solution phase.

Parameters:

kGlob

index of the global species

Definition at line 317 of file MultiPhase.cpp.

References MultiPhase::m_phase, MultiPhase::m_spphase, and MultiPhase::nSpecies().

int speciesIndex	(	std::string	speciesName,
		std::string	phaseName
	)

Return the global index of the species belonging to phase name phaseName with species name speciesName.

Returns the index of the global species

Parameters:

	speciesName	Species Name
	phaseName	Phase Name

Returns:: returns the global index

If the species or phase name is not recognized, this routine throws a CanteraError.

Definition at line 233 of file MultiPhase.cpp.

References MultiPhase::m_phase, MultiPhase::m_spstart, and MultiPhase::phaseIndex().

int speciesIndex	(	index_t	k,
		index_t	p
	)			const `[inline]`

Return the global index of the species belonging to phase number p with local index k within the phase.

Returns the index of the global species

Parameters:

	k	local index of the species within the phase
	p	index of the phase

Definition at line 230 of file MultiPhase.h.

References MultiPhase::m_spstart.

Referenced by MultiPhase::elementMoles(), MultiPhase::phaseCharge(), and vcs_MultiPhaseEquil::reportCSV().

doublereal speciesMoles ( index_t kGlob ) const

Returns the moles of global species k.

Moles of species k.

Returns the moles of global species k. units = kmol

Parameters:

kGlob

Global species index k

Definition at line 201 of file MultiPhase.cpp.

References MultiPhase::m_moleFractions, MultiPhase::m_moles, and MultiPhase::m_spphase.

std::string speciesName ( const int kGlob ) const

Name of species with global index kGlob.

Parameters:

kGlob

global species index

Definition at line 876 of file MultiPhase.cpp.

References MultiPhase::m_snames.

Referenced by Cantera::BasisOptimize(), and MultiPhase::setMolesByName().

int speciesPhaseIndex ( const index_t kGlob ) const

Returns the phase index of the Kth "global" species.

Parameters:

kGlob

Global species index.

Returns:: Returns the index of the owning phase.

Definition at line 913 of file MultiPhase.cpp.

References MultiPhase::m_spphase.

doublereal temperature ( ) const [inline]

Temperature [K].

Definition at line 338 of file MultiPhase.h.

References MultiPhase::m_temp.

Referenced by vcs_MultiPhaseEquil::equilibrate(), MultiPhase::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), vcs_MultiPhaseEquil::equilibrate_TP(), and vcs_MultiPhaseEquil::reportCSV().

bool tempOK ( index_t p ) const

Return true if the phase p has valid thermo data for the current temperature.

Parameters:

p

Index of the phase.

Definition at line 922 of file MultiPhase.cpp.

References MultiPhase::m_temp_OK.

Referenced by MultiPhase::getValidChemPotentials().

void updateMoleFractions ( )

Update the locally-stored composition within this object to match the current compositions of the phase objects.

Update the locally-stored species mole fractions.

Deprecated:: 'update' is confusing within this context. Switching to the terminology 'uploadFrom' and 'downloadTo'. uploadFrom means to query the underlying ThermoPhase objects and fill in the resulting information within this object. downloadTo means to take information from this object and put it into the underlying ThermoPhase objects. switch to uploadMoleFractionsFromPhases();

Definition at line 927 of file MultiPhase.cpp.

References MultiPhase::uploadMoleFractionsFromPhases().

Referenced by MultiPhase::init().

void updatePhases ( ) const [private]

Set the states of the phase objects to the locally-stored state within this MultiPhase object.

synchronize the phase objects with the mixture state.

Note that if individual phases have T and P different than that stored locally, the phase T and P will be modified.

This is an download operation in the sense that we are taking upstream object information (MultiPhase object) and applying it to downstrean objects (ThermoPhase object information)

Therefore, the term, "update", is appropriate for a downstream operation.

This method sets each phase to the mixture temperature and pressure, and sets the phase mole fractions based on the mixture mole numbers.

Definition at line 953 of file MultiPhase.cpp.

References DATA_PTR, MultiPhase::m_moleFractions, MultiPhase::m_np, MultiPhase::m_phase, MultiPhase::m_press, MultiPhase::m_temp, MultiPhase::m_temp_OK, MultiPhase::maxTemp(), and MultiPhase::minTemp().

Referenced by MultiPhase::cp(), MultiPhase::enthalpy(), MultiPhase::entropy(), MultiPhase::getChemPotentials(), MultiPhase::getValidChemPotentials(), MultiPhase::gibbs(), MultiPhase::IntEnergy(), MultiPhase::setPressure(), MultiPhase::setState_TP(), and MultiPhase::setTemperature().

void uploadMoleFractionsFromPhases ( )

Update the locally-stored composition within this object to match the current compositions of the phase objects.

Update the locally-stored species mole fractions.

Query the underlying ThermoPhase objects for their moel fractions and fill in the mole fraction vector of this current object. Adjust element compositions within this object to match.

This is an upload operation in the sense that we are taking downstream information (ThermoPhase object info) and applying it to an upstream object (MultiPhase object).

Definition at line 931 of file MultiPhase.cpp.

References MultiPhase::calcElemAbundances(), DATA_PTR, State::getMoleFractions(), MultiPhase::m_moleFractions, MultiPhase::m_np, MultiPhase::m_phase, and Constituents::nSpecies().

Referenced by vcs_MultiPhaseEquil::equilibrate_TP(), and MultiPhase::updateMoleFractions().

doublereal volume ( ) const

Volume [m^3].

The total mixture volume [m^3].

Returns the cummulative sum of the volumes of all the phases in the MultiPhase.

Definition at line 531 of file MultiPhase.cpp.

References MultiPhase::m_moles, MultiPhase::m_np, and MultiPhase::m_phase.

Referenced by MultiPhase::equilibrate(), and vcs_MultiPhaseEquil::equilibrate_TV().

Member Data Documentation

vector_int m_atomicNumber [private]

Atomic number of each element.

This is the atomic number of each global element.

Definition at line 625 of file MultiPhase.h.

Referenced by MultiPhase::addPhase(), and MultiPhase::init().

array_t m_atoms [private]

Global Stoichiometric Coefficient array.

This is a two dimensional array m_atoms(m, k). The first index is the global element index. The second index, k, is the global species index. The value is the number of atoms of type m in species k.

Definition at line 592 of file MultiPhase.h.

Referenced by MultiPhase::calcElemAbundances(), MultiPhase::elementMoles(), MultiPhase::init(), and MultiPhase::nAtoms().

vector_fp m_elemAbundances [mutable, private]

Vector of element abundances.

m_elemAbundances[mGlobal] = kmol of element mGlobal summed over all species in all phases.

Definition at line 695 of file MultiPhase.h.

Referenced by MultiPhase::calcElemAbundances(), MultiPhase::getElemAbundances(), and MultiPhase::init().

int m_eloc [private]

Global ID of the element corresponding to the electronic charge.

If there is none, then this is equal to -1

Definition at line 667 of file MultiPhase.h.

Referenced by MultiPhase::addPhase(), and MultiPhase::init().