A class for crystals. More...

#include <Crystal.h>

Inheritance diagram for Crystal:

Collaboration diagram for Crystal:

Public Types
typedef size_t	index_t
	Shorthand for an index variable that can't be negative.

Public Member Functions
	Crystal ()
	Constructor.

virtual	~Crystal ()
	Destructor.

void	addLattices (std::vector< LatticePhase * > &lattices, const vector_fp &latticeSiteDensity)

void	addLattice (LatticePhase *lattice, doublereal siteDensity)
	Add a phase to the mixture.

LatticePhase &	lattice (index_t n)
	Return a reference to phase n.

void	addPhases (std::vector< ThermoPhase * > &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 (ThermoPhase *p, doublereal moles)
	Add a phase to the mixture.

size_t	nElements () const
	Number of elements.

void	checkElementIndex (size_t m) const
	Check that the specified element index is in range Throws an exception if m is greater than nElements()-1.

void	checkElementArraySize (size_t mm) const
	Check that an array size is at least nElements() Throws an exception if mm is less than nElements().

std::string	elementName (size_t m) const
	Returns the string name of the global element m.

size_t	elementIndex (std::string name) const
	Returns the index of the element with name name.

size_t	nSpecies () const
	Number of species, summed over all phases.

void	checkSpeciesIndex (size_t k) const
	Check that the specified species index is in range Throws an exception if k is greater than nSpecies()-1.

void	checkSpeciesArraySize (size_t kk) const
	Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies().

std::string	speciesName (const size_t kGlob) const
	Name of species with global index kGlob.

doublereal	nAtoms (const size_t kGlob, const size_t 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.

ThermoPhase &	phase (index_t n)
	Return a ThermoPhase reference to phase n.

void	checkPhaseIndex (size_t m) const
	Check that the specified phase index is in range Throws an exception if m is greater than nPhases()

void	checkPhaseArraySize (size_t mm) const
	Check that an array size is at least nPhases() Throws an exception if mm is less than nPhases().

doublereal	speciesMoles (index_t kGlob) const
	Returns the moles of global species `k`.

size_t	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.

size_t	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 summed over all phases (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.

size_t	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.

void	updatePhases () const
	Set the states of the phase objects to the locally-stored state within this MultiPhase object.

Detailed Description

A class for crystals.

Each crystal consists of one or more sublattices, each represented by an object of type LatticePhase.

Definition at line 16 of file Crystal.h.

Member Typedef Documentation

typedef size_t index_t

inherited

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

Definition at line 65 of file MultiPhase.h.

Constructor & Destructor Documentation

Crystal ( )

inline

Constructor.

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

Definition at line 21 of file Crystal.h.

virtual ~Crystal ( )

inlinevirtual

Destructor.

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

Definition at line 26 of file Crystal.h.

Member Function Documentation

void addLattice	(	LatticePhase *	lattice,
		doublereal	siteDensity
	)

inline

Add a phase to the mixture.

Parameters

lattice	pointer to the phase object
siteDensity	total density of sites in this phase

Definition at line 34 of file Crystal.h.

References MultiPhase::addPhase().

LatticePhase& lattice ( index_t n )

inline

Return a reference to phase n.

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

Definition at line 41 of file Crystal.h.

References MultiPhase::phase().

void addPhases	(	std::vector< ThermoPhase * > &	phases,
		const vector_fp &	phaseMoles
	)

inherited

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 103 of file MultiPhase.cpp.

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

void addPhases ( MultiPhase & mix )

inherited

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 94 of file MultiPhase.cpp.

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

void addPhase	(	ThermoPhase *	p,
		doublereal	moles
	)

inherited

Add a phase to the mixture.

This function must be called before 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 114 of file MultiPhase.cpp.

References Phase::atomicNumber(), Phase::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(), Phase::nElements(), Phase::nSpecies(), ThermoPhase::pressure(), and Phase::temperature().

Referenced by Crystal::addLattice(), MultiPhase::addPhases(), Cantera::equilibrate(), ChemEquil::estimateElementPotentials(), ChemEquil::setInitialMoles(), and Cantera::vcs_equilibrate().

size_t nElements ( ) const

inlineinherited

Number of elements.

Definition at line 121 of file MultiPhase.h.

References MultiPhase::m_nel.

Referenced by vcs_MultiPhaseEquil::determine_PhaseStability(), vcs_MultiPhaseEquil::equilibrate_TP(), MultiPhaseEquil::MultiPhaseEquil(), and vcs_MultiPhaseEquil::vcs_MultiPhaseEquil().

void checkElementIndex ( size_t m ) const

inherited

Check that the specified element index is in range Throws an exception if m is greater than nElements()-1.

Definition at line 1026 of file MultiPhase.cpp.

References MultiPhase::m_nel.

void checkElementArraySize ( size_t mm ) const

inherited

Check that an array size is at least nElements() Throws an exception if mm is less than nElements().

Used before calls which take an array pointer.

Definition at line 1033 of file MultiPhase.cpp.

References MultiPhase::m_nel.

std::string elementName ( size_t m ) const

inherited

Returns the string name of the global element m.

Parameters

m	index of the global element

Definition at line 1042 of file MultiPhase.cpp.

References MultiPhase::m_enames.

Referenced by MultiPhaseEquil::MultiPhaseEquil().

size_t elementIndex ( std::string name ) const

inherited

Returns the index of the element with name name.

Parameters

name	String name of the global element

Definition at line 1048 of file MultiPhase.cpp.

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

size_t nSpecies ( ) const

inlineinherited

Number of species, summed over all phases.

Definition at line 147 of file MultiPhase.h.

References MultiPhase::m_nsp.

Referenced by vcs_MultiPhaseEquil::determine_PhaseStability(), vcs_MultiPhaseEquil::equilibrate_TP(), MultiPhase::getValidChemPotentials(), MultiPhaseEquil::MultiPhaseEquil(), MultiPhase::setMolesByName(), MultiPhase::solutionSpecies(), and vcs_MultiPhaseEquil::vcs_MultiPhaseEquil().

void checkSpeciesIndex ( size_t k ) const

inherited

Check that the specified species index is in range Throws an exception if k is greater than nSpecies()-1.

Definition at line 1058 of file MultiPhase.cpp.

References MultiPhase::m_nsp.

void checkSpeciesArraySize ( size_t kk ) const

inherited

Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies().

Used before calls which take an array pointer.

Definition at line 1065 of file MultiPhase.cpp.

References MultiPhase::m_nsp.

std::string speciesName ( const size_t kGlob ) const

inherited

Name of species with global index kGlob.

Parameters

kGlob global species index

Definition at line 1074 of file MultiPhase.cpp.

References MultiPhase::m_snames.

Referenced by MultiPhaseEquil::MultiPhaseEquil(), MultiPhaseEquil::reactionString(), MultiPhase::setMolesByName(), and MultiPhaseEquil::stepComposition().

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

inherited

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 1079 of file MultiPhase.cpp.

References MultiPhase::m_atoms.

Referenced by MultiPhaseEquil::getComponents(), and MultiPhaseEquil::MultiPhaseEquil().

void getMoleFractions ( doublereal *const x ) const

inherited

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 1084 of file MultiPhase.cpp.

References MultiPhase::m_moleFractions.

void init ( )

inherited

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 193 of file MultiPhase.cpp.

References Phase::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, Phase::nAtoms(), Cantera::npos, Phase::nSpecies(), DenseMatrix::resize(), Phase::speciesName(), MultiPhase::updatePhases(), and MultiPhase::uploadMoleFractionsFromPhases().

Referenced by MultiPhase::addPhases(), Cantera::equilibrate(), MultiPhase::equilibrate(), ChemEquil::estimateElementPotentials(), MultiPhase::phase(), ChemEquil::setInitialMoles(), MultiPhase::setMoles(), MultiPhase::setPhaseMoleFractions(), MultiPhase::setState_TP(), MultiPhase::setTemperature(), MultiPhase::speciesIndex(), Cantera::vcs_determine_PhaseStability(), Cantera::vcs_equilibrate(), and Cantera::vcs_equilibrate_1().

std::string phaseName ( const index_t iph ) const

inherited

Returns the name of the n'th phase.

Parameters

iph	phase Index

Definition at line 1089 of file MultiPhase.cpp.

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

Referenced by vcs_MultiPhaseEquil::determine_PhaseStability().

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

inherited

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 1095 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

inherited

Return the number of moles in phase n.

Parameters

n	Index of the phase.

Definition at line 1108 of file MultiPhase.cpp.

References MultiPhase::m_moles.

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

void setPhaseMoles	(	const index_t	n,
		const doublereal	moles
	)

inherited

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 1113 of file MultiPhase.cpp.

References MultiPhase::m_moles.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP().

ThermoPhase & phase ( index_t n )

inherited

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 260 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 MultiPhaseEquil::computeReactionSteps(), vcs_MultiPhaseEquil::equilibrate_TP(), Crystal::lattice(), Cantera::operator<<(), and vcs_MultiPhaseEquil::reportCSV().

void checkPhaseIndex ( size_t m ) const

inherited

Check that the specified phase index is in range Throws an exception if m is greater than nPhases()

Definition at line 271 of file MultiPhase.cpp.

References MultiPhase::nPhases().

void checkPhaseArraySize ( size_t mm ) const

inherited

Check that an array size is at least nPhases() Throws an exception if mm is less than nPhases().

Used before calls which take an array pointer.

Definition at line 278 of file MultiPhase.cpp.

References MultiPhase::nPhases().

doublereal speciesMoles ( index_t kGlob ) const

inherited

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 287 of file MultiPhase.cpp.

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

Referenced by MultiPhaseEquil::computeReactionSteps(), and MultiPhaseEquil::MultiPhaseEquil().

size_t speciesIndex	(	index_t	k,
		index_t	p
	)		const

inlineinherited

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 259 of file MultiPhase.h.

References MultiPhase::m_spstart.

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

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

inherited

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 324 of file MultiPhase.cpp.

References MultiPhase::init(), MultiPhase::m_init, MultiPhase::m_phase, MultiPhase::m_spstart, Cantera::npos, and MultiPhase::phaseIndex().

doublereal minTemp ( ) const

inlineinherited

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 282 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 maxTemp ( ) const

inlineinherited

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 290 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 charge ( ) const

inherited

Total charge summed over all phases (Coulombs).

Definition at line 314 of file MultiPhase.cpp.

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

doublereal phaseCharge ( index_t p ) const

inherited

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 344 of file MultiPhase.cpp.

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

Referenced by MultiPhase::charge().

doublereal elementMoles ( index_t m ) const

inherited

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

Parameters

m	Index of the global element

Definition at line 297 of file MultiPhase.cpp.

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

Referenced by MultiPhaseEquil::MultiPhaseEquil().

void getChemPotentials ( doublereal * mu ) const

inherited

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 357 of file MultiPhase.cpp.

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

Referenced by vcs_MultiPhaseEquil::determine_PhaseStability().

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

inherited

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 394 of file MultiPhase.cpp.

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

Referenced by MultiPhaseEquil::computeReactionSteps(), MultiPhaseEquil::setInitialMoles(), and MultiPhaseEquil::stepComposition().

doublereal temperature ( ) const

inlineinherited

Temperature [K].

Definition at line 371 of file MultiPhase.h.

References MultiPhase::m_temp.

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

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

inherited

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 679 of file MultiPhase.cpp.

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

Referenced by Cantera::equilibrate(), and Cantera::vcs_equilibrate_1().

void setTemperature ( const doublereal T )

inherited

Set the temperature [K].

Parameters

T	value of the temperature (Kelvin)

Definition at line 1017 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().

void setState_TP	(	const doublereal	T,
		const doublereal	Pres
	)

inherited

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 615 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
	)

inherited

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 625 of file MultiPhase.cpp.

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

doublereal pressure ( ) const

inlineinherited

Pressure [Pa].

Definition at line 416 of file MultiPhase.h.

References MultiPhase::m_press.

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

doublereal volume ( ) const

inherited

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 668 of file MultiPhase.cpp.

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

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

void setPressure ( doublereal P )

inlineinherited

Set the pressure [Pa].

Parameters

P	Set the pressure in the MultiPhase object (Pa)

Definition at line 431 of file MultiPhase.h.

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

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

doublereal enthalpy ( ) const

inherited

Enthalpy [J].

The enthalpy of the mixture (J).

Definition at line 440 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 IntEnergy ( ) const

inherited

Enthalpy [J].

The internal energy of the mixture (J).

Definition at line 454 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 entropy ( ) const

inherited

Entropy [J/K].

The entropy of the mixture (J/K).

Definition at line 468 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 gibbs ( ) const

inherited

Gibbs function [J].

The Gibbs free energy of the mixture (J).

Definition at line 426 of file MultiPhase.cpp.

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

doublereal cp ( ) const

inherited

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 484 of file MultiPhase.cpp.

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

Referenced by MultiPhase::equilibrate().

index_t nPhases ( ) const

inlineinherited

Number of phases.

Definition at line 452 of file MultiPhase.h.

References MultiPhase::m_np.

Referenced by MultiPhase::checkPhaseArraySize(), MultiPhase::checkPhaseIndex(), vcs_MultiPhaseEquil::determine_PhaseStability(), vcs_MultiPhaseEquil::equilibrate_TP(), MultiPhaseEquil::MultiPhaseEquil(), Cantera::operator<<(), and vcs_MultiPhaseEquil::vcs_MultiPhaseEquil().

bool solutionSpecies ( index_t kGlob ) const

inherited

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 416 of file MultiPhase.cpp.

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

Referenced by MultiPhaseEquil::getComponents(), and MultiPhaseEquil::MultiPhaseEquil().

size_t speciesPhaseIndex ( const index_t kGlob ) const

inherited

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 1118 of file MultiPhase.cpp.

References MultiPhase::m_spphase.

Referenced by MultiPhaseEquil::computeReactionSteps(), and MultiPhaseEquil::MultiPhaseEquil().

doublereal moleFraction ( const index_t kGlob ) const

inherited

Returns the mole fraction of global species k.

Parameters

kGlob Index of the global species.

Definition at line 1123 of file MultiPhase.cpp.

References MultiPhase::m_moleFractions.

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

inherited

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 501 of file MultiPhase.cpp.

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

void setMolesByName ( compositionMap & xMap )

inherited

Set the number numbers of species in the MultiPhase.

Parameters

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

Definition at line 517 of file MultiPhase.cpp.

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

Referenced by MultiPhase::setMolesByName().

void setMolesByName ( const std::string & x )

inherited

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 533 of file MultiPhase.cpp.

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

void getMoles ( doublereal * molNum ) const

inherited

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 552 of file MultiPhase.cpp.

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

Referenced by MultiPhase::addSpeciesMoles().

void setMoles ( const doublereal * n )

inherited

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 573 of file MultiPhase.cpp.

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

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

void addSpeciesMoles	(	const int	indexS,
		const doublereal	addedMoles
	)

inherited

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 604 of file MultiPhase.cpp.

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

void getElemAbundances ( doublereal * elemAbundances ) const

inherited

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 633 of file MultiPhase.cpp.

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

bool tempOK ( index_t p ) const

inherited

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

Parameters

p	Index of the phase.

Definition at line 1129 of file MultiPhase.cpp.

References MultiPhase::m_temp_OK.

Referenced by MultiPhase::getValidChemPotentials(), and MultiPhaseEquil::MultiPhaseEquil().

void updateMoleFractions ( )

inherited

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 1135 of file MultiPhase.cpp.

References MultiPhase::uploadMoleFractionsFromPhases().

void uploadMoleFractionsFromPhases ( )

inherited

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 mole 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 1141 of file MultiPhase.cpp.

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

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

void updatePhases ( ) const

inherited

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 downstream 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 1164 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::init(), MultiPhase::IntEnergy(), MultiPhase::setPressure(), MultiPhase::setState_TP(), and MultiPhase::setTemperature().

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

Crystal.h

Public Types

Public Member Functions

Detailed Description

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation