Cantera Namespace Reference

Provides class Nucleus. More...

Classes
class	Application
	Class to hold global data. More...
class	LogPrintCtrl
	This class provides some printing and cropping utilities for writing to the logfile. More...
class	Unit
	Unit conversion utility. More...
class	XML_Error
	Classs representing a generic XML error condition. More...
class	XML_TagMismatch
	Class representing a specific type of XML file formatting error. More...
class	XML_NoChild
	Class representing a specific type of XML file formatting error. More...
class	XML_IllegalUnits
	Class representing a specific type of XML file formatting error. More...
class	PropertyCalculator
	Classes used by ChemEquil. More...
class	Troe3
	The 3-parameter Troe falloff parameterization. More...
class	Troe4
	The 4-parameter Troe falloff parameterization. More...
class	SRI3
	The 3-parameter SRI falloff function for F More...
class	SRI5
	The 5-parameter SRI falloff function. More...
class	WF93
	Wang-Frenklach falloff function. More...
class	ImplicitSurfChem
	Advances the surface coverages of the associated set of SurfacePhase objects in time. More...
class	rxninfo
	these are all used to check for duplicate reactions More...
class	solveSP
	Method to solve a pseudo steady state surface problem. More...
class	CVodeErr
	Exception thrown when a CVODE error is encountered. More...
class	CVodeInt
	Wrapper class for 'cvode' integrator from LLNL. More...
class	Nucleus
	Represents atomic nuclei. More...
class	ConstCpPoly
	A constant-heat capacity species thermodynamic property manager class. More...
struct	awData
class	ElementsFrozen
	Exception class to indicate a fixed set of elements. More...
class	Nasa9PolyMultiTempRegion
	The NASA 9 polynomial parameterization for a single species encompassing multiple temperature regions. More...
class	NasaPoly2
	The NASA polynomial parameterization for two temperature ranges. More...
class	NasaThermo
	A species thermodynamic property manager for the NASA polynomial parameterization with two temperature ranges. More...
class	ShomatePoly
	The Shomate polynomial parameterization for one temperature range for one species. More...
class	ShomatePoly2
	The Shomate polynomial parameterization for two temperature ranges for one species. More...
class	ShomateThermo
	A species thermodynamic property manager for the Shomate polynomial parameterization. More...
class	UnknownVPSSMgrModel
	Throw a named error for an unknown or missing vpss species thermo model. More...
class	VPSSMgrFactory
	Factory to build instances of classes that manage the standard-state thermodynamic properties of a set of species. More...
class	FtnTransport
	A class that calls external Fortran functions to evaluate transport properties. More...
class	LTPError
	Exception thrown if an error is encountered while reading the transport database. More...
class	LTPmodelError
	Exception thrown if an error is encountered while reading the transport database. More...
class	MMCollisionIntError
	Error handler class for collision integrals. More...
class	MMCollisionInt
	Calculation of Collision integrals. More...
class	TortuosityBase
	Base case to handle tortuosity corrections for diffusive transport in porous media. More...
class	TortuosityBruggeman
	Base case to handle tortuosity corrections for diffusive transport in porous media using the Bruggeman exponential approximation. More...
class	TortuosityMaxwell
	Maxwell model for tortuosity. More...
class	TortuosityPercolation
	This class implements transport coefficient corrections appropriate for porous media where percolation theory applies. More...
class	TransportDBError
	Exception thrown if an error is encountered while reading the transport database. More...
class	Array2D
	A class for 2D arrays stored in column-major (Fortran-compatible) form. More...
class	clockWC
	The class provides the wall clock timer in seconds. More...
class	CanteraError
	Base class for exceptions thrown by Cantera classes. More...
class	ArraySizeError
	Array size error. More...
class	IndexError
	An array index is out of range. More...
class	FactoryBase
	Base class for factories. More...
class	Logger
	Base class for 'loggers' that write text messages to log files. More...
class	PrintCtrl
	This class provides some printing and cropping utilities. More...
class	XML_Reader
	Class XML_Reader reads an XML file into an XML_Node object. More...
class	XML_Node
	Class XML_Node is a tree-based representation of the contents of an XML file. More...
class	EquilOpt
	Chemical equilibrium options. More...
class	ChemEquil
	Class ChemEquil implements a chemical equilibrium solver for single-phase solutions. More...
class	MultiPhase
	A class for multiphase mixtures. More...
class	MultiPhaseEquil
	Multiphase chemical equilibrium solver. More...
class	GRI30
	This class is a convenience class for use in C++ programs that hard-wires the GRI 3.0 reaction mechanism. More...
class	Interface
	An interface between multiple bulk phases. More...
class	AqueousKinetics
	Kinetics manager for elementary aqueous-phase chemistry. More...
class	EdgeKinetics
	Heterogeneous reactions at one-dimensional interfaces between multiple adjacent two-dimensional surfaces. More...
class	Enhanced3BConc
	Computes enhanced third-body concentrations. More...
class	Falloff
	Base class for falloff function calculators. More...
class	FalloffFactory
	Factory class to construct falloff function calculators. More...
class	FalloffMgr
	A falloff manager that implements any set of falloff functions. More...
class	GasKinetics
	Kinetics manager for elementary gas-phase chemistry. More...
class	GRI_30_Kinetics
	Kinetics manager implementing reaction mechanism GRI-Mech 3.0. More...
class	Group
	Class Group is an internal class used by class ReactionPath. More...
struct	ReactionRules
	Rules for parsing and installing reactions. More...
class	InterfaceKineticsData
	This class holds mechanism-specific data. More...
class	InterfaceKinetics
	A kinetics manager for heterogeneous reaction mechanisms. More...
class	Kinetics
	Public interface for kinetics managers. More...
class	KineticsFactory
	Factory for kinetics managers. More...
class	Rate1
	This rate coefficient manager supports one parameterization of the rate constant of any type. More...
class	Rate2
	This rate coefficient manager supports two parameterizations of any type. More...
class	SpeciesNode
	Nodes in reaction path graphs. More...
class	ReactionPathDiagram
	Reaction path diagrams (graphs). More...
class	ReactionStoichMgr
	Reaction mechanism stoichiometry manager. More...
class	Arrhenius
	Arrhenius reaction rate type depends only on temperature. More...
class	ArrheniusSum
class	SurfaceArrhenius
	An Arrhenius rate with coverage-dependent terms. More...
class	ExchangeCurrent
	Arrhenius reaction rate type depends only on temperature. More...
class	C1
	Handles one species in a reaction. More...
class	C2
	Handles two species in a single reaction. More...
class	C3
	Handles three species in a reaction. More...
class	C_AnyN
	Handles any number of species in a reaction, including fractional stoichiometric coefficients, and arbitrary reaction orders. More...
class	BandMatrix
	A class for banded matrices, involving matrix inversion processes. More...
class	BEulerErr
	Exception class thrown when a BEuler error is encountered. More...
class	BEulerInt
	Wrapper class for 'beuler' integrator We derive the class from the class Integrator. More...
class	DAE_Solver
	Wrapper for DAE solvers. More...
class	CELapackError
	Exception thrown when an LAPACK error is encountered associated with inverting or solving a matrix. More...
class	DenseMatrix
	A class for full (non-sparse) matrices with Fortran-compatible data storage, which adds matrix operations to class Array2D. More...
class	Func1
	Base class for 'functor' classes that evaluate a function of one variable. More...
class	Sin1
	implements the sin() function More...
class	Cos1
	cos More...
class	Exp1
	exp More...
class	Pow1
	pow More...
class	Const1
	Constant. More...
class	Sum1
	Sum of two functions. More...
class	Diff1
	Difference of two functions. More...
class	Product1
	Product of two functions. More...
class	TimesConstant1
	Product of two functions. More...
class	PlusConstant1
	A function plus a constant. More...
class	Ratio1
	Ratio of two functions. More...
class	Composite1
	Composite function. More...
class	Gaussian
	A Gaussian. More...
class	Poly1
	Polynomial of degree n. More...
class	Fourier1
	Fourier cosine/sine series. More...
class	Arrhenius1
	Sum of Arrhenius terms. More...
class	Periodic1
	Periodic function. More...
class	FuncEval
	Virtual base class for ODE right-hand-side function evaluators. More...
class	GeneralMatrix
	Generic matrix. More...
class	Integrator
	Abstract base class for ODE system integrators. More...
class	NonlinearSolver
	Class that calculates the solution to a nonlinear system. More...
class	ResidEval
	Virtual base class for DAE residual function evaluators. More...
class	ResidJacEval
	Wrappers for the function evaluators for Nonlinear solvers and Time steppers. More...
class	RootFind
	Root finder for 1D problems. More...
class	solveProb
	Method to solve a pseudo steady state of a nonlinear problem. More...
class	SquareMatrix
	A class for full (non-sparse) matrices with Fortran-compatible data storage. More...
class	Domain1D
	Base class for one-dimensional domains. More...
class	Bdry1D
	The base class for boundaries between one-dimensional spatial domains. More...
class	Inlet1D
	An inlet. More...
class	Empty1D
	A terminator that does nothing. More...
class	Symm1D
	A symmetry plane. More...
class	OutletRes1D
	An outlet with specified composition. More...
class	Surf1D
	A non-reacting surface. More...
class	ReactingSurf1D
	A reacting surface. More...
class	MultiJac
	Class MultiJac evaluates the Jacobian of a system of equations defined by a residual function supplied by an instance of class 'OneDim. More...
class	MultiNewton
	Newton iterator for multi-domain, one-dimensional problems. More...
class	OneDim
	Container class for multiple-domain 1D problems. More...
class	Sim1D
	One-dimensional simulations. More...
class	StFlow
	This class represents 1D flow domains that satisfy the one-dimensional similarity solution for chemically-reacting, axisymmetric, flows. More...
class	AxiStagnFlow
	A class for axisymmetric stagnation flows. More...
class	FreeFlame
	A class for freely-propagating premixed flames. More...
class	LineBroadener
	Base class for classes implementing line shapes of various types. More...
class	LorentzianProfile
	The line shape for pure collisional broadening. More...
class	GaussianProfile
	A Gaussian line profile. More...
class	Voigt
	A Voigt profile is the convolution of a Lorentzian and a Gaussian profile. More...
class	Rotor
	Class Rotor represents a non-rigid quantum-mechanical rotor. More...
class	Adsorbate
	An adsorbed surface species. More...
class	ConstDensityThermo
	Overloads the virtual methods of class ThermoPhase to implement the incompressible equation of state. More...
class	Crystal
	A class for crystals. More...
class	DebyeHuckel
	Class DebyeHuckel represents a dilute liquid electrolyte phase which obeys the Debye Huckel formulation for nonideality. More...
class	EdgePhase
	A thermodynamic Phase representing a one dimensional edge between two surfaces. More...
class	Elements
	Object containing the elements that make up species in a phase. More...
class	FixedChemPotSSTP
	Class FixedChemPotSSTP represents a stoichiometric (fixed composition) incompressible substance. More...
class	GeneralSpeciesThermo
	A species thermodynamic property manager for a phase. More...
class	GibbsExcessVPSSTP
class	HMWSoln
	Class HMWSoln represents a dilute or concentrated liquid electrolyte phase which obeys the Pitzer formulation for nonideality. More...
class	IdealGasPhase
	Class IdealGasPhase represents low-density gases that obey the ideal gas equation of state. More...
class	IdealMolalSoln
	This phase is based upon the mixing-rule assumption that all molality-based activity coefficients are equal to one. More...
class	IdealSolidSolnPhase
	Class IdealSolidSolnPhase represents a condensed phase ideal solution compound. More...
class	IdealSolnGasVPSS
	This class can handle either an ideal solution or an ideal gas approximation of a phase. More...
class	IonsFromNeutralVPSSTP
class	LatticePhase
	A simple thermodynamic model for a bulk phase, assuming a lattice of solid atoms. More...
class	LatticeSolidPhase
	A phase that is comprised of a fixed additive combination of other lattice phases. More...
class	MargulesVPSSTP
	MargulesVPSSTP is a derived class of GibbsExcessVPSSTP that employs the Margules approximation for the excess gibbs free energy. More...
class	MetalPhase
	Class MetalPhase represents electrons in a metal. More...
class	MetalSHEelectrons
	Class MetalSHEelectrons represents electrons within a metal, adjacent to an aqueous electrolyte, that are consistent with the SHE reference electrode. More...
class	MineralEQ3
	Class MineralEQ3 represents a stoichiometric (fixed composition) incompressible substance based on EQ3's parameterization. More...
class	MixedSolventElectrolyte
	MixedSolventElectrolyte is a derived class of GibbsExcessVPSSTP that employs the DH and local Marguless approximations for the excess gibbs free energy. More...
class	MixtureFugacityTP
	This is a filter class for ThermoPhase that implements some preparatory steps for efficiently handling mixture of gases that whose standard states are defined as ideal gases, but which describe also non-ideal solutions. More...
class	MolalityVPSSTP
class	MolarityIonicVPSSTP
class	Mu0Poly
	The Mu0Poly class implements an interpolation of the Gibbs free energy based on a piecewise constant heat capacity approximation. More...
class	Nasa9Poly1
	The NASA 9 polynomial parameterization for one temperature range. More...
class	NasaPoly1
	The NASA polynomial parameterization for one temperature range. More...
class	PDSS
	Virtual base class for a species with a pressure dependent standard state. More...
class	PDSS_ConstVol
class	PDSS_HKFT
	Class for pressure dependent standard states corresponding to ionic solutes in electrolyte water. More...
class	PDSS_IdealGas
	Derived class for pressure dependent standard states of an ideal gas species. More...
class	PDSS_IonsFromNeutral
	Derived class for pressure dependent standard states of an ideal gas species. More...
class	PDSS_SSVol
	Class for pressure dependent standard states that uses a standard state volume model of some sort. More...
class	PDSS_Water
	Class for the liquid water pressure dependent standard state. More...
class	Phase
	Base class for phases of matter. More...
class	PhaseCombo_Interaction
	PhaseCombo_Interaction is a derived class of GibbsExcessVPSSTP that employs the Margules approximation for the excess gibbs free energy while eliminating the entropy of mixing term. More...
class	PseudoBinaryVPSSTP
class	PureFluidPhase
	This phase object consists of a single component that can be a gas, a liquid, a mixed gas-liquid fluid, or a fluid beyond its critical point. More...
class	RedlichKisterVPSSTP
	RedlichKisterVPSSTP is a derived class of GibbsExcessVPSSTP that employs the Redlich-Kister approximation for the excess gibbs free energy. More...
class	RedlichKwongMFTP
	This class can handle either an ideal solution or an ideal gas approximation of a phase. More...
class	SemiconductorPhase
	Class SemiconductorPhase represents electrons and holes in a semiconductor. More...
class	SimpleThermo
class	SingleSpeciesTP
	The SingleSpeciesTP class is a filter class for ThermoPhase. More...
class	SpeciesThermo
	Pure Virtual base class for the species thermo manager classes. More...
class	UnknownSpeciesThermoModel
	Throw a named error for an unknown or missing species thermo model. More...
class	SpeciesThermoFactory
	Factory to build instances of classes that manage the standard-state thermodynamic properties of a set of species. More...
class	SpeciesThermoInterpType
	Pure Virtual Base class for the thermodynamic manager for an individual species' reference state. More...
class	STITbyPDSS
	Class for the thermodynamic manager for an individual species' reference state which uses the PDSS base class to satisfy the requests. More...
class	RefPressureMismatch
	Exception thrown if species reference pressures don't match. More...
class	UnknownSpeciesThermo
	Unknown species thermo manager string error. More...
class	SpeciesThermoDuo
	This species thermo manager requires that all species have one of two parameterizations. More...
struct	UnknownThermoParam
	Error for unknown thermo parameterization. More...
struct	ThermoIndexData
	holds parameterization-dependent index information More...
class	StoichSubstance
	Class StoichSubstance represents a stoichiometric (fixed composition) incompressible substance. More...
class	StoichSubstanceSSTP
	Class StoichSubstanceSSTP represents a stoichiometric (fixed composition) incompressible substance. More...
class	electrodeElectron
	Class electrodeElectron represents an electron in a metal using the Standard hydrogen reference electrode. More...
class	SurfPhase
	A simple thermodynamic model for a surface phase, assuming an ideal solution model. More...
class	UnknownThermoPhaseModel
	Specific error to be thrown if the type of Thermo manager is unrecognized. More...
class	ThermoFactory
	Factory class for thermodynamic property managers. More...
class	ThermoPhase
	Base class for a phase with thermodynamic properties. More...
class	VPSSMgr
	Virtual base class for the classes that manage the calculation of standard state properties for all the species in a phase. More...
class	VPSSMgr_ConstVol
	Constant Molar Volume e VPSS species thermo manager class. More...
class	VPSSMgr_General
	Class that handles the calculation of standard state thermo properties for a set of species belonging to a single phase in a completely general but slow way. More...
class	VPSSMgr_IdealGas
	Virtual base class for the species thermo manager classes. More...
class	UnknownVPSSMgr
	Error for unknown thermo parameterization. More...
class	VPSSMgr_Water_ConstVol
	Virtual base class for the species thermo manager classes. More...
class	VPSSMgr_Water_HKFT
	Virtual base class for the species thermo manager classes. More...
class	VPStandardStateTP
	This is a filter class for ThermoPhase that implements some prepatory steps for efficiently handling a variable pressure standard state for species. More...
class	WaterProps
	The WaterProps class is used to house several approximation routines for properties of water. More...
class	WaterPropsIAPWS
	Class for calculating the equation of state of water. More...
class	WaterSSTP
	Class for single-component water. More...
class	AqueousTransport
	Class AqueousTransport implements mixture-averaged transport properties for brine phases. More...
class	DustyGasTransport
	Class DustyGasTransport implements the Dusty Gas model for transport in porous media. More...
class	GasTransport
	Class GasTransport implements some functions and properties that are shared by the MixTransport and MultiTransport classes. More...
class	LiquidTranInteraction
	Base class to handle transport property evaluation in a mixture. More...
class	LTI_MoleFracs
	Simple mole fraction weighting of transport properties. More...
class	LTI_MassFracs
	Simple mass fraction weighting of transport properties. More...
class	LTI_Log_MoleFracs
	Mixing rule using logarithms of the mole fractions. More...
class	LTI_Pairwise_Interaction
	Transport properties that act like pairwise interactions as in binary diffusion coefficients. More...
class	LTI_StefanMaxwell_PPN
	Stefan Maxwell Diffusion Coefficients can be solved for given ion conductivity, mobility ratios, and self diffusion coeffs. More...
class	LTI_MoleFracs_ExpT
	Simple mole fraction weighting of transport properties. More...
class	LiquidTransport
	Class LiquidTransport implements models for transport properties for liquid phases. More...
class	LiquidTransportData
	Class LiquidTransportData holds transport parameters for a specific liquid-phase species. More...
class	LiquidTransportParams
	Composition dependence type for liquid mixture transport properties. More...
class	LTPspecies
	Class LTPspecies holds transport parameters for a specific liquid-phase species. More...
class	LTPspecies_Const
	Class LTPspecies_Const holds transport parameters for a specific liquid-phase species (LTPspecies) when the transport property is just a constant value. More...
class	LTPspecies_Arrhenius
	Class LTPspecies_Arrhenius holds transport parameters for a specific liquid-phase species (LTPspecies) when the transport property is expressed in Arrhenius form. More...
class	LTPspecies_Poly
	Class LTPspecies_Poly holds transport parameters for a specific liquid-phase species (LTPspecies) when the transport property is expressed as a polynomial in temperature. More...
class	LTPspecies_ExpT
	Class LTPspecies_ExpT holds transport parameters for a specific liquid-phase species (LTPspecies) when the transport property is expressed as an exponential in temperature. More...
class	MixTransport
	Class MixTransport implements mixture-averaged transport properties for ideal gas mixtures. More...
class	L_Matrix
	Class L_Matrix is used to represent the "L" matrix. More...
class	MultiTransport
	Class MultiTransport implements multicomponent transport properties for ideal gas mixtures. More...
class	SimpleTransport
	Class SimpleTransport implements mixture-averaged transport properties for liquid phases. More...
class	SolidTransport
	Class SolidTransport implements transport properties for solids. More...
class	Transport
	Base class for transport property managers. More...
struct	GasTransportData
	Struct to hold data read from a transport property database file for gas-phase species. More...
class	TransportFactory
	The purpose of the TransportFactory class is to create new instances of 'transport managers', which are classes that provide transport properties and which are derived from the base class, Transport. More...
class	NotImplemented
	Error class to indicate an unimplemented method. More...
class	TransportParams
	Base structure to hold transport model parameters. More...
class	GasTransportParams
	This structure holds transport model parameters relevant to transport in ideal gases with a kinetic theory of gases derived transport model. More...
class	WaterTransport
	Transport Parameters for pure water. More...
class	ConstPressureReactor
	Class ConstPressureReactor is a class for constant-pressure reactors. More...
class	MassFlowController
	A class for mass flow controllers. More...
class	PressureController
	A class for mass flow controllers. More...
class	Valve
	Valve objects supply a mass flow rate that is a function of the pressure drop across the valve. More...
class	FlowDevice
	Base class for 'flow devices' (valves, pressure regulators, etc.) connecting reactors. More...
class	FlowReactor
	Adiabatic, reversible flow in a constant-area duct. More...
class	Reactor
	Class Reactor is a general-purpose class for stirred reactors. More...
class	ReactorBase
	Base class for stirred reactors. More...

Typedefs
typedef std::map< std::string, doublereal >	compositionMap
	Map connecting a string name with a double.
typedef std::vector< double >	vector_fp
	Turn on the use of stl vectors for the basic array type within cantera Vector of doubles.
typedef std::vector< int >	vector_int
	Vector of ints.
typedef std::vector < std::vector< size_t > >	grouplist_t
	A grouplist is a vector of groups of species.
typedef boost::mutex	mutex_t
typedef boost::mutex::scoped_lock	ScopedLock
typedef ThermoPhase	thermo_t
	typedef for the ThermoPhase class
typedef int	VelocityBasis
	The diffusion fluxes must be referenced to a particular reference fluid velocity.

Enumerations
enum	flow_t { NetFlow, OneWayFlow }
enum	BEulerMethodType { BEulerFixedStep, BEulerVarStep }
enum	MethodType { BDF_Method, Adams_Method }
	Specifies the method used to integrate the system of equations. More...
enum	IterType { Newton_Iter, Functional_Iter }
	Specifies the method used for iteration. More...
enum	ResidEval_Type_Enum {   Base_ResidEval = 0, JacBase_ResidEval, JacDelta_ResidEval, Base_ShowSolution,   Base_LaggedSolutionComponents }
	Differentiates the type of residual evaluations according to functionality. More...
enum	IonSolnType_enumType { cIonSolnType_PASSTHROUGH = 2000, cIonSolnType_SINGLEANION, cIonSolnType_SINGLECATION, cIonSolnType_MULTICATIONANION }
	enums for molten salt ion solution types More...
enum	SSVolume_Model_enumType { cSSVOLUME_CONSTANT = 0, cSSVOLUME_TPOLY, cSSVOLUME_DENSITY_TPOLY }
	Types of general formulations for the specification of the standard state volume. More...
enum	PDSS_enumType {   cPDSS_UNDEF = 100, cPDSS_IDEALGAS, cPDSS_CONSTVOL, cPDSS_SSVOL,   cPDSS_MOLAL_CONSTVOL, cPDSS_WATER, cPDSS_MOLAL_HKFT, cPDSS_IONSFROMNEUTRAL }
	Types of PDSS's. More...
enum	VPSSMgr_enumType {   cVPSSMGR_UNDEF = 1000, cVPSSMGR_IDEALGAS, cVPSSMGR_CONSTVOL, cVPSSMGR_PUREFLUID,   cVPSSMGR_WATER_CONSTVOL, cVPSSMGR_WATER_HKFT, cVPSSMGR_GENERAL }
	enum for VPSSMgr types More...
enum	LiquidTranMixingModel {   LTI_MODEL_NOTSET =-1, LTI_MODEL_NONE, LTI_MODEL_SOLVENT, LTI_MODEL_MOLEFRACS,   LTI_MODEL_MASSFRACS, LTI_MODEL_LOG_MOLEFRACS, LTI_MODEL_PAIRWISE_INTERACTION, LTI_MODEL_STEFANMAXWELL_PPN,   LTI_MODEL_STOKES_EINSTEIN, LTI_MODEL_MOLEFRACS_EXPT }
	Composition dependence type for liquid mixture transport properties. More...
enum	TransportPropertyType {   TP_UNKNOWN = -1, TP_VISCOSITY = 0, TP_IONCONDUCTIVITY, TP_MOBILITYRATIO,   TP_SELFDIFFUSION, TP_THERMALCOND, TP_DIFFUSIVITY, TP_HYDRORADIUS,   TP_ELECTCOND }
	Enumeration of the types of transport properties that can be handled by the variables in the various Transport classes. More...
enum	LTPTemperatureDependenceType {   LTP_TD_NOTSET =-1, LTP_TD_CONSTANT, LTP_TD_ARRHENIUS, LTP_TD_POLY,   LTP_TD_EXPT }
	Temperature dependence type for pure (liquid) species properties. More...
enum	TRANSOLVE_TYPE { TRANSOLVE_GMRES = 1, TRANSOLVE_LU }
	Transport solve options. More...

Functions
cthreadId_t	getThisThreadId ()
void	deprecatedMethod (std::string classnm, std::string oldnm, std::string newnm)
	Print a warning when a deprecated method is called.
void	removeAtVersion (std::string func, std::string version)
	Throw an error condition for a procedure that has been removed.
static Application *	app ()
	Return a pointer to the application object.
void	setLogger (Logger *logwriter)
	Install a logger.
void	writelog (const std::string &msg)
	Write a message to the screen.
void	writelog (const char *msg)
	Write a message to the screen.
void	writelogf (const char *fmt,...)
	Write a formatted message to the screen.
void	writelogendl ()
	Write an end of line character to the screen and flush output.
void	error (const std::string &msg)
	Write an error message and terminate execution.
int	userInterface ()
	returns 1 for MATLAB, 2 for Python, and 0 for C++ or Fortran.
void	beginLogGroup (std::string title, int loglevel=-99)
	Create a new group for log messages.
void	addLogEntry (std::string tag, std::string value)
	Add an entry to an HTML log file.
void	addLogEntry (std::string tag, doublereal value)
	Add an entry to an HTML log file.
void	addLogEntry (std::string tag, int value)
	Add an entry to an HTML log file.
void	addLogEntry (std::string msg)
	Add an entry msg string to an HTML log file.
void	endLogGroup (std::string title="")
	Close the current group of log messages.
void	write_logfile (std::string file="log.html")
	Write the HTML log file.
void	appdelete ()
	Delete and free all memory associated with the application.
void	thread_complete ()
	Delete and free memory allocated per thread in multithreaded applications.
XML_Node *	get_XML_File (std::string file, int debug=0)
	Return a pointer to the XML tree for a Cantera input file.
void	close_XML_File (std::string file)
	Close a Cantera input file.
int	nErrors ()
	Return the number of errors that have been encountered so far.
void	popError ()
	Discard the last error message.
string	lastErrorMessage ()
	Returns the last error message.
void	showErrors (std::ostream &f)
	Prints all of the error messages to an ostream.
void	showErrors ()
	Print all of the error messages using function writelog of class logger.
void	setError (std::string r, std::string msg)
	Set an error condition in the application class without throwing an exception.
void	addDirectory (std::string dir)
	Add a directory to the input file search path.
std::string	findInputFile (std::string name)
	Find an input file.
doublereal	toSI (std::string unit)
	Return the conversion factor to convert unit std::string 'unit' to SI units.
doublereal	actEnergyToSI (std::string unit)
	Return the conversion factor to convert activation energy unit std::string 'unit' to Kelvin.
string	canteraRoot ()
	Returns root directory where Cantera where installed.
static void	split_at_pound (const std::string &src, std::string &file, std::string &id)
	split a string at a '#' sign. Used to separate a file name from an id string.
XML_Node *	get_XML_Node (const std::string &file_ID, XML_Node *root)
	This routine will locate an XML node in either the input XML tree or in another input file specified by the file part of the file_ID string.
XML_Node *	get_XML_NameID (const std::string &nameTarget, const std::string &file_ID, XML_Node *root)
	This routine will locate an XML node in either the input XML tree or in another input file specified by the file part of the file_ID string.
void	writePlotFile (const std::string &fname, const std::string &fmt, const std::string &plotTitle, const std::vector< std::string > &names, const Array2D &data)
	Write a Plotting file.
void	outputTEC (std::ostream &s, const std::string &title, const std::vector< std::string > &names, const Array2D &data)
	Write a Tecplot data file.
void	outputExcel (std::ostream &s, const std::string &title, const std::vector< std::string > &names, const Array2D &data)
	Write an Excel spreadsheet in 'csv' form.
std::string	fp2str (const double x, const std::string &fmt)
	Convert a double into a c++ string.
std::string	fp2str (const double x)
	Convert a double into a c++ string.
std::string	int2str (const int n, const std::string &fmt)
	Convert an int to a string using a format converter.
std::string	int2str (const int n)
	Convert an int to a string.
std::string	int2str (const size_t n)
	Convert an unsigned integer to a string.
std::string	lowercase (const std::string &s)
	Cast a copy of a string to lower case.
static int	firstChar (const std::string &s)
	Return the position of the first printable character in the string.
static int	lastChar (const std::string &s)
	Return the position of the last printable character in the string.
std::string	stripws (const std::string &s)
	Strip the leading and trailing white space from a string.
std::string	stripnonprint (const std::string &s)
	Strip non-printing characters wherever they are.
void	parseCompString (const std::string &ss, Cantera::compositionMap &x)
	Parse a composition string into a map consisting of individual key:composition pairs.
void	split (const std::string &ss, std::vector< std::string > &w)
	Parse a composition string into individual key:composition pairs.
int	fillArrayFromString (const std::string &str, doublereal *const a, const char delim= ' ')
	Interpret a string as a list of floats, and convert it to a vector of floats.
std::string	getBaseName (const std::string &fullPath)
	Get the file name without the path or extension.
int	intValue (std::string val)
	Translate a string into one integer value.
doublereal	fpValue (std::string val)
	Translate a string into one doublereal value.
doublereal	fpValueCheck (std::string val)
	Translate a string into one doublereal value.
std::string	logfileName (const std::string &infile)
	Generate a logfile name based on an input file name.
std::string	wrapString (const std::string &s, const int len=70)
	Line wrap a string via a copy operation.
std::string	parseSpeciesName (const std::string &nameStr, std::string &phaseName)
	Parse a name string, separating out the phase name from the species name.
int	stripLTWScstring (char str[])
	Routine strips off white space from a c character string.
doublereal	atofCheck (const char *const dptr)
	Translate a char string into a single double.
doublereal	strSItoDbl (const std::string &strSI)
	Interpret one or two token string as a single double.
static std::string::size_type	findFirstWS (const std::string &val)
	Find the first white space in a string.
static std::string::size_type	findFirstNotOfWS (const std::string &val)
	Find the first non-white space in a string.
void	tokenizeString (const std::string &oval, std::vector< std::string > &v)
	This function separates a string up into tokens according to the location of white space.
static string::size_type	findUnbackslashed (std::string s, const char q, std::string::size_type istart=0)
	Find the first position of a character, q, in string, s, which is not immediately preceded by the backslash character.
XML_Node *	findXMLPhase (XML_Node *root, const std::string &phaseName)
	Search an XML_Node tree for a named phase XML_Node.
int	_equilflag (const char *xy)
	map property strings to integers
doublereal	equilibrate (MultiPhase &s, const char *XY, doublereal rtol=1.0e-9, int maxsteps=5000, int maxiter=100, int loglevel=-99)
	Equilibrate a MultiPhase object.
int	equilibrate (thermo_t &s, const char *XY, int solver=-1, doublereal rtol=1.0e-9, int maxsteps=VCS_MAXSTEPS, int maxiter=100, int loglevel=-99)
	Equilibrate a ThermoPhase object.
static string	coeffString (bool first, doublereal nu, string sym)
	Used to print reaction equations.
int	new_equilibrate (thermo_t &s, const char *XY, int solver, doublereal rtol, int maxsteps, int maxiter, int loglevel)
int	vcs_equilibrate (thermo_t &s, const char *XY, int estimateEquil=0, int printLvl=0, int solver=-1, doublereal rtol=1.0e-9, int maxsteps=VCS_MAXSTEPS, int maxiter=100, int loglevel=-99)
	Set a single-phase chemical solution to chemical equilibrium.
int	vcs_equilibrate (MultiPhase &s, const char *XY, int estimateEquil=0, int printLvl=0, int solver=2, doublereal rtol=1.0e-9, int maxsteps=VCS_MAXSTEPS, int maxiter=100, int loglevel=-99)
	Set a multi-phase chemical solution to chemical equilibrium.
int	vcs_equilibrate_1 (MultiPhase &s, int ixy, int estimateEquil=0, int printLvl=0, int solver=2, doublereal rtol=1.0e-9, int maxsteps=VCS_MAXSTEPS, int maxiter=100, int loglevel=-99)
	Set a multi-phase chemical solution to chemical equilibrium.
int	vcs_determine_PhaseStability (MultiPhase &s, int iphase, double &funcStab, int printLvl, int loglevel)
	Determine the phase stability of a single phase given the current conditions in a MultiPhase object.
std::ostream &	operator<< (std::ostream &s, const Cantera::Group &g)
void	checkRxnElementBalance (Kinetics &kin, const ReactionData &rdata, doublereal errorTolerance=1.0e-3)
	This function will check a specific reaction to see if the elements balance.
bool	getReagents (const XML_Node &rxn, Kinetics &kin, int rp, std::string default_phase, std::vector< size_t > &spnum, vector_fp &stoich, vector_fp &order, const ReactionRules &rules)
	Get the reactants or products of a reaction.
static void	getArrhenius (const XML_Node &node, int &highlow, doublereal &A, doublereal &b, doublereal &E)
	getArrhenius() parses the xml element called Arrhenius.
static void	getStick (const XML_Node &node, Kinetics &kin, ReactionData &r, doublereal &A, doublereal &b, doublereal &E)
	getStick() processes the XML element called Stick that specifies the sticking coefficient reaction.
static void	getCoverageDependence (const XML_Node &node, thermo_t &surfphase, ReactionData &rdata)
static void	getFalloff (const XML_Node &f, ReactionData &rdata)
	Get falloff parameters for a reaction.
static void	getEfficiencies (const XML_Node &eff, Kinetics &kin, ReactionData &rdata, const ReactionRules &rules)
	Get the enhanced collision efficiencies.
void	getRateCoefficient (const XML_Node &kf, Kinetics &kin, ReactionData &rdata, const ReactionRules &rules)
	Read the rate coefficient data from the XML file.
doublereal	isDuplicateReaction (std::map< int, doublereal > &r1, std::map< int, doublereal > &r2)
	This function returns a ratio if two reactions are duplicates of one another, and 0.0 otherwise.
bool	installReactionArrays (const XML_Node &p, Kinetics &kin, std::string default_phase, bool check_for_duplicates=false)
	Create a new ThermoPhase object and initializes it according to the XML tree database.
bool	importKinetics (const XML_Node &phase, std::vector< ThermoPhase * > th, Kinetics *kin)
	Import a reaction mechanism for a phase or an interface.
bool	buildSolutionFromXML (XML_Node &root, std::string id, std::string nm, ThermoPhase *th, Kinetics *k)
	Build a single-phase ThermoPhase object with associated kinetics mechanism.
string	reactionLabel (size_t i, size_t kr, size_t nr, const std::vector< size_t > &slist, const Kinetics &s)
static doublereal	calc_damping (doublereal *x, doublereal *dx, size_t dim, int *)
static doublereal	calcWeightedNorm (const doublereal[], const doublereal dx[], size_t)
static doublereal	calc_damping (doublereal x[], doublereal dxneg[], size_t dim, int *label)
ostream &	operator<< (std::ostream &s, const BandMatrix &m)
	Utility routine to print out the matrix.
static void	print_line (const char *str, int n)
static void	print_time_step1 (int order, int n_time_step, double time, double delta_t_n, double delta_t_nm1, bool step_failed, int num_failures)
static void	print_time_step2 (int time_step_num, int order, double time, double time_error_factor, double delta_t_n, double delta_t_np1)
static void	print_time_fail (bool convFailure, int time_step_num, double time, double delta_t_n, double delta_t_np1, double time_error_factor)
static void	print_final (double time, int step_failed, int time_step_num, int num_newt_its, int total_linear_solves, int numConvFails, int numTruncFails, int nfe, int nJacEval)
static void	print_lvl1_Header (int nTimes)
static void	print_lvl1_summary (int time_step_num, double time, const char *rslt, double delta_t_n, int newt_its, int aztec_its, int bktr_stps, double time_error_factor, const char *comment)
double	subtractRD (doublereal a, doublereal b)
	This routine subtracts two numbers for one another.
DAE_Solver *	newDAE_Solver (std::string itype, ResidJacEval &f)
	Factor method for choosing a DAE solver.
int	solve (DenseMatrix &A, double *b)
	Solve Ax = b. Array b is overwritten on exit with x.
int	solve (DenseMatrix &A, DenseMatrix &b)
	Solve Ax = b for multiple right-hand-side vectors.
void	multiply (const DenseMatrix &A, const double *const b, double *const prod)
	Multiply A*b and return the result in prod. Uses BLAS routine DGEMV.
void	increment (const DenseMatrix &A, const double *const b, double *const prod)
	Multiply A*b and add it to the result in prod. Uses BLAS routine DGEMV.
int	invert (DenseMatrix &A, size_t nn=npos)
	invert A. A is overwritten with A^-1.
static bool	isConstant (Func1 &f)
static bool	isZero (Func1 &f)
static bool	isOne (Func1 &f)
static bool	isTimesConst (Func1 &f)
static bool	isExp (Func1 &f)
static bool	isPow (Func1 &f)
Func1 &	newSumFunction (Func1 &f1, Func1 &f2)
Func1 &	newDiffFunction (Func1 &f1, Func1 &f2)
Func1 &	newProdFunction (Func1 &f1, Func1 &f2)
Func1 &	newRatioFunction (Func1 &f1, Func1 &f2)
Func1 &	newCompositeFunction (Func1 &f1, Func1 &f2)
Func1 &	newTimesConstFunction (Func1 &f, doublereal c)
Func1 &	newPlusConstFunction (Func1 &f, doublereal c)
doublereal	linearInterp (doublereal x, const vector_fp &xpts, const vector_fp &fpts)
	Linearly interpolate a function defined on a discrete grid.
doublereal	polyfit (int n, doublereal *x, doublereal *y, doublereal *w, int maxdeg, int &ndeg, doublereal eps, doublereal *r)
	Fits a polynomial function to a set of data points.
static void	print_line (const char *str, int n)
	Print a line of a single repeated character string.
Integrator *	newIntegrator (std::string itype)
void	deleteIntegrator (Integrator *cv)
static void	print_funcEval (FILE *fp, doublereal xval, doublereal fval, int its)
	Print out a form for the current function evaluation.
static doublereal	calcWeightedNorm (const doublereal[], const doublereal dx[], size_t)
void	drawline ()
doublereal	bound_step (const doublereal *x, const doublereal *step, Domain1D &r, int loglevel)
	Return a damping coefficient that keeps the solution after taking one Newton step between specified lower and upper bounds.
doublereal	norm_square (const doublereal *x, const doublereal *step, Domain1D &r)
	This function computes the square of a weighted norm of a step vector for one domain.
template<class M >
bool	has_key (const M &m, size_t j)
static void	r_drawline ()
static doublereal	eps ()
	Return the square root of machine precision.
static void	sim1D_drawline ()
void	importSolution (size_t points, doublereal *oldSoln, IdealGasPhase &oldmech, size_t size_new, doublereal *newSoln, IdealGasPhase &newmech)
	Import a previous solution to use as an initial estimate.
static void	st_drawline ()
Nucleus *	HydrogenNucleus ()
Nucleus *	DeuteriumNucleus ()
Nucleus *	TritiumNucleus ()
Nucleus *	He3Nucleus ()
Nucleus *	He4Nucleus ()
Nucleus *	C12nucleus ()
Nucleus *	C13nucleus ()
Nucleus *	N14nucleus ()
Nucleus *	N15nucleus ()
Nucleus *	O16nucleus ()
Nucleus *	O17nucleus ()
Nucleus *	O18nucleus ()
Nucleus *	F19nucleus ()
static int	interp_est (std::string estString)
	Utility function to assign an integer value from a string for the ElectrolyteSpeciesType field.
doublereal	LookupWtElements (const std::string &ename)
	Function to look up an atomic weight This function looks up the argument string in the database above and returns the associated molecular weight.
static double	factorOverlap (const std::vector< std::string > &elnamesVN, const std::vector< double > &elemVectorN, const size_t nElementsN, const std::vector< std::string > &elnamesVI, const std::vector< double > &elemVectorI, const size_t nElementsI)
	Return the factor overlap.
void	installMu0ThermoFromXML (std::string speciesName, SpeciesThermo &sp, size_t k, const XML_Node *Mu0Node_ptr)
	Install a Mu0 polynomial thermodynamic reference state.
static doublereal	JoyceDixon (doublereal r)
static void	getSpeciesThermoTypes (std::vector< XML_Node * > &spDataNodeList, int &has_nasa, int &has_shomate, int &has_simple, int &has_other)
	Examine the types of species thermo parameterizations, and return a flag indicating the type of reference state thermo manager that will be needed in order to evaluate them all.
static void	installNasaThermoFromXML (std::string speciesName, SpeciesThermo &sp, size_t k, const XML_Node *f0ptr, const XML_Node *f1ptr)
	Install a NASA polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.
static doublereal	LookupGe (const std::string &elemName, ThermoPhase *th_ptr)
	Look up the elemental reference state entropies.
static doublereal	convertDGFormation (size_t k, ThermoPhase *th_ptr)
	Convert delta G formulation.
static void	installMinEQ3asShomateThermoFromXML (std::string speciesName, ThermoPhase *th_ptr, SpeciesThermo &sp, size_t k, const XML_Node *MinEQ3node)
	Install a NASA96 polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.
static void	installShomateThermoFromXML (std::string speciesName, SpeciesThermo &sp, size_t k, const XML_Node *f0ptr, const XML_Node *f1ptr)
	Install a Shomate polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.
static void	installSimpleThermoFromXML (std::string speciesName, SpeciesThermo &sp, size_t k, const XML_Node &f)
	Install a Simple thermodynamic property parameterization for species k into a SpeciesThermo instance.
static void	installNasa9ThermoFromXML (std::string speciesName, SpeciesThermo &sp, size_t k, const std::vector< XML_Node * > &tp)
	Install a NASA9 polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.
static void	installAdsorbateThermoFromXML (std::string speciesName, SpeciesThermo &sp, size_t k, const XML_Node &f)
	Install a Adsorbate polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.
SpeciesThermo *	newSpeciesThermoMgr (int type, SpeciesThermoFactory *f=0)
	Create a new species thermo manager instance, by specifying the type and (optionally) a pointer to the factory to use to create it.
SpeciesThermo *	newSpeciesThermoMgr (std::string &stype, SpeciesThermoFactory *f=0)
	Create a new species thermo manager instance, by specifying the type and (optionally) a pointer to the factory to use to create it.
SpeciesThermo *	newSpeciesThermoMgr (std::vector< XML_Node * > spDataNodeList, SpeciesThermoFactory *f=0, bool opt=false)
	Function to return SpeciesThermo manager.
std::string	eosTypeString (int ieos, int length=100)
	Translate the eosType id into a string.
ThermoPhase *	newPhase (XML_Node &xmlphase)
ThermoPhase *	newPhase (std::string infile, std::string id)
	Create and Initialize a ThermoPhase object from an XML input file.
static void	formSpeciesXMLNodeList (std::vector< XML_Node * > &spDataNodeList, std::vector< std::string > &spNamesList, std::vector< int > &spRuleList, const std::vector< XML_Node * > spArray_names, const std::vector< XML_Node * > spArray_dbases, const vector_int sprule)
	Gather a vector of pointers to XML_Nodes for a phase.
bool	importPhase (XML_Node &phase, ThermoPhase *th, SpeciesThermoFactory *spfactory=0)
	Import a phase information into an empty thermophase object.
bool	installSpecies (size_t k, const XML_Node &s, thermo_t &p, SpeciesThermo *spthermo_ptr, int rule, XML_Node *phaseNode_ptr=0, VPSSMgr *vpss_ptr=0, SpeciesThermoFactory *factory=0)
	Install a species into a ThermoPhase object, which defines the phase thermodynamics and speciation.
const XML_Node *	speciesXML_Node (std::string kname, const XML_Node *phaseSpeciesData)
	Search an XML tree for species data.
std::string	report (const ThermoPhase &th, const bool show_thermo=true)
	Format a summary of the mixture state for output.
static void	getVPSSMgrTypes (std::vector< XML_Node * > &spDataNodeList, int &has_nasa_idealGas, int &has_nasa_constVol, int &has_shomate_idealGas, int &has_shomate_constVol, int &has_simple_idealGas, int &has_simple_constVol, int &has_water, int &has_tpx, int &has_hptx, int &has_other)
	Examine the types of species thermo parameterizations, and return a flag indicating the type of parameterization needed by the species.
VPSSMgr *	newVPSSMgr (VPSSMgr_enumType type, VPStandardStateTP *vp_ptr, VPSSMgrFactory *f=0)
	Create a new species thermo manager instance, by specifying the type and (optionally) a pointer to the factory to use to create it.
VPSSMgr *	newVPSSMgr (VPStandardStateTP *vp_ptr, XML_Node *phaseNode_ptr, std::vector< XML_Node * > &spDataNodeList, VPSSMgrFactory *f=0)
	Function to return VPSSMgr manager.
static void	getArrhenius (const XML_Node &node, doublereal &A, doublereal &b, doublereal &E)
	getArrhenius() parses the xml element called Arrhenius.
doublereal	Frot (doublereal tr, doublereal sqtr)
static void	err (const std::string r)
Transport *	newTransportMgr (std::string transportModel="", thermo_t *thermo=0, int loglevel=0, TransportFactory *f=0)
	Create a new transport manager instance.
Transport *	newDefaultTransportMgr (thermo_t *thermo, int loglevel=0, TransportFactory *f=0)
	Create a new transport manager instance.
std::ostream &	operator<< (std::ostream &s, const Array2D &m)
	Output the current contents of the Array2D object.
void	operator*= (Array2D &m, doublereal a)
	Overload the times equals operator for multiplication of a matrix and a scalar.
void	operator+= (Array2D &x, const Array2D &y)
	Overload the plus equals operator for addition of one matrix with another.
template<class V >
doublereal	dot4 (const V &x, const V &y)
	Templated Inner product of two vectors of length 4.
template<class V >
doublereal	dot5 (const V &x, const V &y)
	Templated Inner product of two vectors of length 5.
template<class V >
doublereal	dot6 (const V &x, const V &y)
	Templated Inner product of two vectors of length 6.
template<class InputIter , class InputIter2 >
doublereal	dot (InputIter x_begin, InputIter x_end, InputIter2 y_begin)
	Function that calculates a templated inner product.
template<class InputIter , class OutputIter , class S >
void	scale (InputIter begin, InputIter end, OutputIter out, S scale_factor)
	Multiply elements of an array by a scale factor.
template<class InputIter , class OutputIter , class S >
void	increment_scale (InputIter begin, InputIter end, OutputIter out, S scale_factor)
template<class InputIter , class OutputIter >
void	multiply_each (OutputIter x_begin, OutputIter x_end, InputIter y_begin)
	Multiply each entry in x by the corresponding entry in y.
template<class InputIter >
void	resize_each (int m, InputIter begin, InputIter end)
	Invoke method 'resize' with argument m for a sequence of objects (templated version)
template<class InputIter >
doublereal	absmax (InputIter begin, InputIter end)
	The maximum absolute value (templated version)
template<class InputIter , class OutputIter >
void	normalize (InputIter begin, InputIter end, OutputIter out)
	Normalize the values in a sequence, such that they sum to 1.0 (templated version)
template<class InputIter , class OutputIter >
void	divide_each (OutputIter x_begin, OutputIter x_end, InputIter y_begin)
	Templated divide of each element of x by the corresponding element of y.
template<class InputIter , class OutputIter >
void	sum_each (OutputIter x_begin, OutputIter x_end, InputIter y_begin)
	Increment each entry in x by the corresponding entry in y.
template<class InputIter , class OutputIter , class IndexIter >
void	scatter_copy (InputIter begin, InputIter end, OutputIter result, IndexIter index)
	Copies a contiguous range in a sequence to indexed positions in another sequence.
template<class InputIter , class RandAccessIter , class IndexIter >
void	scatter_mult (InputIter mult_begin, InputIter mult_end, RandAccessIter data, IndexIter index)
	Multiply selected elements in an array by a contiguous sequence of multipliers.
template<class InputIter , class OutputIter , class IndexIter >
void	scatter_divide (InputIter begin, InputIter end, OutputIter result, IndexIter index)
	Divide selected elements in an array by a contiguous sequence of divisors.
template<class InputIter >
doublereal	sum_xlogx (InputIter begin, InputIter end)
	Compute \[ \sum_k x_k \log x_k. \] .
template<class InputIter1 , class InputIter2 >
doublereal	sum_xlogQ (InputIter1 begin, InputIter1 end, InputIter2 Q_begin)
	Compute \[ \sum_k x_k \log Q_k. \] .
template<class OutputIter >
void	scale (int N, double alpha, OutputIter x)
	Scale a templated vector by a constant factor.
template<class D , class R >
R	poly6 (D x, R *c)
	Templated evaluation of a polynomial of order 6.
template<class D , class R >
R	poly8 (D x, R *c)
	Templated evaluation of a polynomial of order 8.
template<class D , class R >
R	poly10 (D x, R *c)
	Templated evaluation of a polynomial of order 10.
template<class D , class R >
R	poly5 (D x, R *c)
	Templated evaluation of a polynomial of order 5.
template<class D , class R >
R	poly4 (D x, R *c)
	Evaluates a polynomial of order 4.
template<class D , class R >
R	poly3 (D x, R *c)
	Templated evaluation of a polynomial of order 3.
template<class D >
void	deepStdVectorPointerCopy (const std::vector< D * > &fromVec, std::vector< D * > &toVec)
	Templated deep copy of a std vector of pointers.
template<class T >
void	copyn (size_t n, const T &x, T &y)
	Templated function that copies the first n entries from x to y.
template<class T >
void	divide_each (T &x, const T &y)
	Divide each element of x by the corresponding element of y.
template<class T >
void	multiply_each (T &x, const T &y)
	Multiply each element of x by the corresponding element of y.
template<class T , class S >
void	scale (T &x, S scale_factor)
	Multiply each element of x by scale_factor.
template<class T >
doublereal	dot_product (const T &x, const T &y)
	Return the templated dot product of two objects.
template<class T >
doublereal	dot_ratio (const T &x, const T &y)
	Returns the templated dot ratio of two objects.
template<class T >
void	add_each (T &x, const T &y)
	Returns a templated addition operation of two objects.
template<class InputIter , class S >
doublereal	_dot_ratio (InputIter x_begin, InputIter x_end, InputIter y_begin, S start_value)
	Templated dot ratio class.
template<class T >
T	absmax (const std::vector< T > &v)
	Finds the entry in a vector with maximum absolute value, and return this value.
template<class T >
std::ostream &	operator<< (std::ostream &os, const std::vector< T > &v)
	Write a vector to a stream.
std::ostream &	operator<< (std::ostream &s, Cantera::MultiPhase &x)
	Function to output a MultiPhase description to a stream.
size_t	BasisOptimize (int *usedZeroedSpecies, bool doFormRxn, MultiPhase *mphase, std::vector< size_t > &orderVectorSpecies, std::vector< size_t > &orderVectorElements, vector_fp &formRxnMatrix)
	Choose the optimum basis of species for the equilibrium calculations.
size_t	ElemRearrange (size_t nComponents, const vector_fp &elementAbundances, MultiPhase *mphase, std::vector< size_t > &orderVectorSpecies, std::vector< size_t > &orderVectorElements)
	This subroutine handles the potential rearrangement of the constraint equations represented by the Formula Matrix.
Interface *	importInterface (std::string infile, std::string id, std::vector< Cantera::ThermoPhase * > phases)
	Import an instance of class Interface from a specification in an input file.
Kinetics *	newKineticsMgr (XML_Node &phase, std::vector< ThermoPhase * > th, KineticsFactory *f=0)
	Create a new kinetics manager.
Kinetics *	newKineticsMgr (std::string model, KineticsFactory *f=0)
	Create a new kinetics manager.
Group	parseGroupString (std::string str, std::vector< std::string > &esyms)
static doublereal	ppow (doublereal x, doublereal order)
static std::string	fmt (std::string r, size_t n)
template<class InputIter , class Vec1 , class Vec2 >
static void	_multiply (InputIter begin, InputIter end, const Vec1 &input, Vec2 &output)
template<class InputIter , class Vec1 , class Vec2 >
static void	_incrementSpecies (InputIter begin, InputIter end, const Vec1 &input, Vec2 &output)
template<class InputIter , class Vec1 , class Vec2 >
static void	_decrementSpecies (InputIter begin, InputIter end, const Vec1 &input, Vec2 &output)
template<class InputIter , class Vec1 , class Vec2 >
static void	_incrementReactions (InputIter begin, InputIter end, const Vec1 &input, Vec2 &output)
template<class InputIter , class Vec1 , class Vec2 >
static void	_decrementReactions (InputIter begin, InputIter end, const Vec1 &input, Vec2 &output)
template<class InputIter >
static void	_writeIncrementSpecies (InputIter begin, InputIter end, std::string r, std::map< size_t, std::string > &out)
template<class InputIter >
static void	_writeDecrementSpecies (InputIter begin, InputIter end, std::string r, std::map< size_t, std::string > &out)
template<class InputIter >
static void	_writeIncrementReaction (InputIter begin, InputIter end, std::string r, std::map< size_t, std::string > &out)
template<class InputIter >
static void	_writeDecrementReaction (InputIter begin, InputIter end, std::string r, std::map< size_t, std::string > &out)
template<class InputIter >
static void	_writeMultiply (InputIter begin, InputIter end, std::string r, std::map< size_t, std::string > &out)
void	ct_dgemv (ctlapack::storage_t storage, ctlapack::transpose_t trans, int m, int n, doublereal alpha, const doublereal *a, int lda, const doublereal *x, int incX, doublereal beta, doublereal *y, int incY)
void	ct_dgbsv (int n, int kl, int ku, int nrhs, doublereal *a, int lda, integer *ipiv, doublereal *b, int ldb, int &info)
void	ct_dgbtrf (size_t m, size_t n, size_t kl, size_t ku, doublereal *a, size_t lda, integer *ipiv, int &info)
void	ct_dgbtrs (ctlapack::transpose_t trans, size_t n, size_t kl, size_t ku, size_t nrhs, doublereal *a, size_t lda, integer *ipiv, doublereal *b, size_t ldb, int &info)
void	ct_dgetrf (size_t m, size_t n, doublereal *a, size_t lda, integer *ipiv, int &info)
void	ct_dgetrs (ctlapack::transpose_t trans, size_t n, size_t nrhs, doublereal *a, size_t lda, integer *ipiv, doublereal *b, size_t ldb, int &info)
void	ct_dgetri (int n, doublereal *a, int lda, integer *ipiv, doublereal *work, int lwork, int &info)
void	ct_dscal (int n, doublereal da, doublereal *dx, int incx)
void	ct_dgeqrf (size_t m, size_t n, doublereal *a, size_t lda, doublereal *tau, doublereal *work, size_t lwork, int &info)
void	ct_dormqr (ctlapack::side_t rlside, ctlapack::transpose_t trans, size_t m, size_t n, size_t k, doublereal *a, size_t lda, doublereal *tau, doublereal *c, size_t ldc, doublereal *work, size_t lwork, int &info)
void	ct_dtrtrs (ctlapack::upperlower_t uplot, ctlapack::transpose_t trans, const char *diag, size_t n, size_t nrhs, doublereal *a, size_t lda, doublereal *b, size_t ldb, int &info)
doublereal	ct_dtrcon (const char *norm, ctlapack::upperlower_t uplot, const char *diag, size_t n, doublereal *a, size_t lda, doublereal *work, int *iwork, int &info)
void	ct_dpotrf (ctlapack::upperlower_t uplot, size_t n, doublereal *a, size_t lda, int &info)
void	ct_dpotrs (ctlapack::upperlower_t uplot, size_t n, size_t nrhs, doublereal *a, size_t lda, doublereal *b, size_t ldb, int &info)
doublereal	ct_dgecon (const char norm, size_t n, doublereal *a, size_t lda, doublereal anorm, doublereal *work, int *iwork, int &info)
doublereal	ct_dgbcon (const char norm, size_t n, size_t kl, size_t ku, doublereal *a, size_t ldab, int *ipiv, doublereal anorm, doublereal *work, int *iwork, int &info)
doublereal	ct_dlange (const char norm, size_t m, size_t n, doublereal *a, size_t lda, doublereal *work)
doublereal	hz_to_wnum (doublereal freq)
	convert from Hz to wavenmbers
doublereal	wnum_to_J (doublereal w)
	Convert from wavenumbers to Joules.
doublereal	J_to_wnum (doublereal e)
doublereal	wnum_to_eV (doublereal w)
doublereal	eV_to_wnum (doublereal e)
std::ostream &	operator<< (std::ostream &s, Cantera::Crystal &x)
	Prints out the current internal state of the Crystal ThermoPhase object.
template<class InputIter >
void	_updateAll (InputIter begin, InputIter end, doublereal T, vector_fp &cp_R, vector_fp &h_RT, vector_fp &s_R)
	Invokes the 'updateProperties' method of all objects in the list.
template<class InputIter >
doublereal	_minTemp (InputIter begin, InputIter end)
	Iterates through a list of objects which implement a method 'minTemp()', and returns the largest 'minTemp' value.
template<class _InputIter >
doublereal	_maxTemp (_InputIter begin, _InputIter end)
	Iterates through a list of objects which implement a method 'maxTemp()', and returns the smallest 'maxTemp' value.
ThermoPhase *	newThermoPhase (std::string model, ThermoFactory *f=0)
	Create a new thermo manager instance.
ReactorBase *	newReactor (std::string model, ReactorFactory *f=0)

Variables
static mutex_t	dir_mutex
	Mutex for input directory access.
static mutex_t	app_mutex
	Mutex for creating singletons within the application object.
static mutex_t	xml_mutex
	Mutex for controlling access to XML file storage.
static mutex_t	msg_mutex
	Mutex for access to string messages.
static const char *	stars = "***********************************************************************\n"
const doublereal	TINY = 1.0e-20
static int	ntypes = 6
static string	_types [] = {"none", "GasKinetics", "GRI30", "Interface", "Edge", "AqueousKinetics"}
static int	_itypes [] = {0, cGasKinetics, cGRI30, cInterfaceKinetics, cEdgeKinetics, cAqueousKinetics}
const double	DampFactor = 4
	Dampfactor is the factor by which the damping factor is reduced by when a reduction in step length is warranted.
const int	NDAMP = 10
	Number of damping steps that are carried out before the solution is deemed a failure.
const string	dashedline
static struct awData	aWTable []
	aWTable is a vector containing the atomic weights database.
static double	xxSmall = 1.0E-150
	Small value to be used in cutoff expressions with logs.
static const double	xxSmall = 1.0E-150
static const double	xxSmall = 1.0E-150
static const double	xxSmall = 1.0E-150
static const double	xxSmall = 1.0E-150
static const double	xxSmall = 1.0E-150
static const double	xxSmall = 1.0E-150
const doublereal	JD_const1 = 1.0/sqrt(8.0)
const doublereal	JD_const2 = 3.0/16.0 - sqrt(3.0)/9.0
static int	ntypes = 23
	Define the number of ThermoPhase types for use in this factory routine.
static string	_types []
	Define the string name of the ThermoPhase types that are handled by this factory routine.
static int	_itypes []
	Define the integer id of the ThermoPhase types that are handled by this factory routine.
const doublereal	T_c = 647.096
	Critical Temperature value (kelvin)
static const doublereal	P_c = 22.064E6
	Critical Pressure (Pascals)
const doublereal	Rho_c = 322.
	Value of the Density at the critical point (kg m-3)
static const doublereal	M_water = 18.015268
	Molecular Weight of water that is consistent with the paper (kg kmol-1)
static const doublereal	Rgas = 8.314371E3
	Gas constant that is quoted in the paper.
const doublereal	Min_C_Internal = 0.001
	Constant to compare dimensionless heat capacities against zero.
static int	ntypes = 4
static string	_types []
static int	_itypes []
const doublereal	Pi = 3.14159265358979323846
	Pi.
const doublereal	SqrtPi = std::sqrt(Pi)
	sqrt(Pi)
const doublereal	OneThird = 1.0/3.0
	1/3
const doublereal	FiveSixteenths = 5.0/16.0
	5/16
const doublereal	SqrtTen = std::sqrt(10.0)
	sqrt(10)
const doublereal	SqrtEight = std::sqrt(8.0)
	sqrt(8)
const doublereal	SqrtTwo = std::sqrt(2.0)
	sqrt(2)
const doublereal	SmallNumber = 1.e-300
	smallest number to compare to zero.
const doublereal	BigNumber = 1.e300
	largest number to compare to inf.
const doublereal	MaxExp = 690.775527898
	largest x such that exp(x) is valid
const doublereal	Undef = -999.1234
	Fairly random number to be used to initialize variables against to see if they are subsequently defined.
const doublereal	Tiny = 1.e-20
	Small number to compare differences of mole fractions against.
const size_t	npos = static_cast<size_t>(-1)
	index returned by functions to indicate "no position"
int	ChemEquil_print_lvl = 0
const int	cGRI_30_Kinetics = cGasKinetics + 1
const int	NONE = 0
const int	NO_ERROR = 0
const int	UNKNOWN_REACTION_TYPE = -100
const int	UNKNOWN_RATE_COEFF_TYPE = -200
const int	NOT_YET_IMPLEMENTED = -300
const int	cDirect = 0
const int	cKrylov = 1
const int	FourierFuncType = 1
const int	PolyFuncType = 2
const int	ArrheniusFuncType = 3
const int	GaussianFuncType = 4
const int	SumFuncType = 20
const int	DiffFuncType = 25
const int	ProdFuncType = 30
const int	RatioFuncType = 40
const int	PeriodicFuncType = 50
const int	CompositeFuncType = 60
const int	TimesConstantFuncType = 70
const int	PlusConstantFuncType = 80
const int	SinFuncType = 100
const int	CosFuncType = 102
const int	ExpFuncType = 104
const int	PowFuncType = 106
const int	ConstFuncType = 110
const int	DIAG = 1
const int	DENSE = 2
const int	NOJAC = 4
const int	JAC = 8
const int	GMRES =16
const int	BAND =32
const int	c_NONE = 0
const int	c_GE_ZERO = 1
const int	c_GT_ZERO = 2
const int	c_LE_ZERO = -1
const int	c_LT_ZERO = -2
const int	cFlowType = 50
const int	cConnectorType = 100
const int	cSurfType = 102
const int	cInletType = 104
const int	cSymmType = 105
const int	cOutletType = 106
const int	cEmptyType = 107
const int	cOutletResType = 108
const int	cPorousType = 109
const int	LeftInlet = 1
const int	RightInlet = -1
const size_t	c_offset_U = 0
const size_t	c_offset_V = 1
const size_t	c_offset_T = 2
const size_t	c_offset_L = 3
const size_t	c_offset_Y = 4
const int	c_Mixav_Transport = 0
const int	c_Multi_Transport = 1
const int	c_Soret = 2
const int	cEST_solvent = 0
	Electrolyte species type.
const int	cEST_chargedSpecies = 1
const int	cEST_weakAcidAssociated = 2
const int	cEST_strongAcidAssociated = 3
const int	cEST_polarNeutral = 4
const int	cEST_nonpolarNeutral = 5
const int	cHMWSoln0 = 45010
	eosTypes returned for this ThermoPhase Object
const int	cHMWSoln1 = 45011
const int	cHMWSoln2 = 45012
const int	cDebyeHuckel0 = 46010
	eosTypes returned for this ThermoPhase Object
const int	cDebyeHuckel1 = 46011
const int	cDebyeHuckel2 = 46012
const int	cNone = 0
	This generic id is used as the default in virtual base classes that employ id's.
const int	cNASA = 1
const int	cShomate = 2
const int	cNASA96 = 3
const int	cHarmonicOsc = 4
const int	cIdealGas = 1
	Equation of state types:
const int	cIncompressible = 2
const int	cSurf = 3
	A surface phase. Used by class SurfPhase.
const int	cMetal = 4
	A metal phase.
const int	cStoichSubstance = 5
const int	cSemiconductor = 7
const int	cMineralEQ3 = 8
const int	cMetalSHEelectrons = 9
const int	cLatticeSolid = 20
const int	cLattice = 21
const int	cPureFluid = 10
const int	cEdge = 6
	An edge between two 2D surfaces.
const int	cFixedChemPot = 70
	Stoichiometric compound with a constant chemical potential.
const int	cIdealSolidSolnPhase = 5009
	Constant partial molar volume solution IdealSolidSolnPhase.h.
const int	cHMW = 40
	HMW - Strong electrolyte using the Pitzer formulation.
const int	cDebyeHuckel = 50
	DebyeHuckel - Weak electrolyte using various Debye-Huckel formulations.
const int	cIdealMolalSoln = 60
	IdealMolalSoln - molality based solution with molality-based act coeffs of 1.
const int	cIdealSolnGasVPSS = 500
const int	cIdealSolnGasVPSS_iscv = 501
const int	cMixtureFugacityTP = 700
	Fugacity Models.
const int	cRedlichKwongMFTP = 701
const int	cMargulesVPSSTP = 301
const int	cRedlichKisterVPSSTP = 303
const int	cMolarityIonicVPSSTP = 401
const int	cMixedSolventElectrolyte = 402
const int	cPhaseCombo_Interaction = 305
const int	cIonsFromNeutral = 2000
const int	cVPSS_IdealGas = 1001
	Variable Pressure Standard State ThermoPhase objects.
const int	cVPSS_ConstVol = 1002
const int	cVPSS_PureFluid = 1010
const int	cVPSS_HMW = 1040
const int	cVPSS_DebyeHuckel = 1050
const int	cVPSS_MolalSoln = 1060
const int	cGasKinetics = 2
const int	cGRI30 = 3
const int	cInterfaceKinetics = 4
const int	cLineKinetics = 5
const int	cEdgeKinetics = 6
const int	cSolidKinetics = 7
const int	cAqueousKinetics = 8
const int	PHSCALE_PITZER = 0
	Scale to be used for the output of single-ion activity coefficients is that used by Pitzer.
const int	PHSCALE_NBS = 1
	Scale to be used for evaluation of single-ion activity coefficients is that used by the NBS standard for evaluation of the pH variable.
const int	cElectron = 0
const int	cHole = 1
const VelocityBasis	VB_MASSAVG = -1
	Diffusion velocities are based on the mass averaged velocity.
const VelocityBasis	VB_MOLEAVG = -2
	Diffusion velocities are based on the mole averaged velocities.
const VelocityBasis	VB_SPECIES_0 = 0
	Diffusion velocities are based on the relative motion wrt species 0.
const VelocityBasis	VB_SPECIES_1 = 1
	Diffusion velocities are based on the relative motion wrt species 1.
const VelocityBasis	VB_SPECIES_2 = 2
	Diffusion velocities are based on the relative motion wrt species 2.
const VelocityBasis	VB_SPECIES_3 = 3
	Diffusion velocities are based on the relative motion wrt species 3.
const int	MFC_Type = 1
const int	PressureController_Type = 2
const int	Valve_Type = 3
const int	ReservoirType = 1
const int	ReactorType = 2
const int	FlowReactorType = 3
const int	ConstPressureReactorType = 4
Variations of the Gas Constant
Cantera uses the MKS system of units. The unit for moles is defined to be the kmol.
const doublereal	Avogadro = 6.02214129e26
	Avogadro's Number [number/kmol].
const doublereal	GasConstant = 8314.4621
	Universal Gas Constant. [J/kmol/K].
const doublereal	logGasConstant = std::log(GasConstant)
const doublereal	OneAtm = 1.01325e5
	One atmosphere [Pa].
const doublereal	GasConst_cal_mol_K = GasConstant / 4184.0
	Universal gas constant in cal/mol/K.
const doublereal	Boltzmann = GasConstant / Avogadro
	Boltzmann's constant [J/K].
const doublereal	Planck = 6.62607009e-34
	Planck's constant. [J-s].
const doublereal	Planck_bar = Planck / (2 * Pi)
const doublereal	logBoltz_Planck = std::log(Boltzmann / Planck)
	log(k/h)
const doublereal	StefanBoltz = 5.670373e-8
	Stefan-Boltzmann constant.
Electron Properties
const doublereal	ElectronCharge = 1.602176565e-19
const doublereal	ElectronMass = 9.10938291e-31
const doublereal	Faraday = ElectronCharge * Avogadro
Electromagnetism
Cantera uses the MKS unit system.
const doublereal	lightSpeed = 299792458.0
	Speed of Light (m/s).
const doublereal	permeability_0 = 4.0e-7*Pi
	Permeability of free space \( \mu_0 \) in N/A^2.
const doublereal	epsilon_0 = 1.0 / (lightSpeed*lightSpeed*permeability_0)
	Permittivity of free space \( \epsilon_0 \) in F/m.
Thermodynamic Equilibrium Constraints
Integer numbers representing pairs of thermodynamic variables which are held constant during equilibration.
const int	TV = 100
const int	HP = 101
const int	SP = 102
const int	PV = 103
const int	TP = 104
const int	UV = 105
const int	ST = 106
const int	SV = 107
const int	UP = 108
const int	VH = 109
const int	TH = 110
const int	SH = 111
const int	PX = 112
const int	TX = 113
const int	VT = -100
const int	PH = -101
const int	PS = -102
const int	VP = -103
const int	PT = -104
const int	VU = -105
const int	TS = -106
const int	VS = -107
const int	PU = -108
const int	HV = -109
const int	HT = -110
const int	HS = -111
const int	XP = -112
const int	XT = -113
Reaction Types
const int	ELEMENTARY_RXN = 1
	A reaction with a rate coefficient that depends only on temperature.
const int	THREE_BODY_RXN = 2
	A reaction that requires a third-body collision partner.
const int	FALLOFF_RXN = 4
	The general form for an association or dissociation reaction, with a pressure-dependent rate.
const int	PLOG_RXN = 5
	A pressure-dependent rate expression consisting of several Arrhenius rate expressions evaluated at different pressures.
const int	CHEBYSHEV_RXN = 6
	A general pressure-dependent reaction where k(T,P) is defined in terms of a bivariate Chebyshev polynomial.
const int	CHEMACT_RXN = 8
	A chemical activation reaction.
const int	SURFACE_RXN = 20
	A reaction occurring on a surface.
const int	EDGE_RXN = 22
	A reaction occurring at a one-dimensional interface between two surface phases.
const int	GLOBAL_RXN = 30
	A global reaction.
Rate Coefficient Types
These types define the supported rate coefficient types for elementary reactions. Any of these may also be used as the high and low-pressure limits of falloff and chemical activation reactions. Note that not all of these are currently implemented! Todo: Finish implementing reaction rate types.
const int	ARRHENIUS_REACTION_RATECOEFF_TYPE = 1
const int	LANDAUTELLER_REACTION_RATECOEFF_TYPE = 2
const int	TSTRATE_REACTION_RATECOEFF_TYPE = 3
const int	SURF_ARRHENIUS_REACTION_RATECOEFF_TYPE = 4
const int	ARRHENIUS_SUM_REACTION_RATECOEFF_TYPE = 5
const int	EXCHANGE_CURRENT_REACTION_RATECOEFF_TYPE = 6
const int	PLOG_REACTION_RATECOEFF_TYPE = 7
const int	CHEBYSHEV_REACTION_RATECOEFF_TYPE = 8
Falloff Function Types
const int	SIMPLE_FALLOFF = 100
const int	TROE3_FALLOFF = 110
const int	TROE4_FALLOFF = 111
const int	SRI3_FALLOFF = 112
const int	SRI5_FALLOFF = 113
const int	WF_FALLOFF = 114
CONSTANTS - Models for the Standard State of IdealSolidSolnPhase's
const int	cIdealSolidSolnPhase0 = 5010
const int	cIdealSolidSolnPhase1 = 5011
const int	cIdealSolidSolnPhase2 = 5012
CONSTANTS - Models for the Standard State of IdealSolnPhase's
const int	cIdealSolnGasPhaseG = 6009
const int	cIdealSolnGasPhase0 = 6010
const int	cIdealSolnGasPhase1 = 6011
const int	cIdealSolnGasPhase2 = 6012
CONSTANTS - Specification of the Molality convention
const int	cAC_CONVENTION_MOLAR = 0
	Standard state uses the molar convention.
const int	cAC_CONVENTION_MOLALITY = 1
	Standard state uses the molality convention.
CONSTANTS - Specification of the SS convention
const int	cSS_CONVENTION_TEMPERATURE = 0
	Standard state uses the molar convention.
const int	cSS_CONVENTION_VPSS = 1
	Standard state uses the molality convention.
const int	cSS_CONVENTION_SLAVE = 2
	Standard state thermodynamics is obtained from slave ThermoPhase objects.
const int	LVISC_CONSTANT = 0
const int	LVISC_WILKES = 1
const int	LVISC_MIXTUREAVG = 2
const int	LDIFF_MIXDIFF_UNCORRECTED = 0
const int	LDIFF_MIXDIFF_FLUXCORRECTED = 1
const int	LDIFF_MULTICOMP_STEFANMAXWELL = 2

Detailed Description

Provides class Nucleus.

Namespace for classes implementing zero-dimensional reactor networks.

Namespace for spectroscopic functions and classes.

Namespace for the Cantera kernel.

Typedef Documentation

typedef std::map<std::string, doublereal> compositionMap

Map connecting a string name with a double.

This is used mostly to assign concentrations and mole fractions to species.

Definition at line 172 of file ct_defs.h.

typedef std::vector<double> vector_fp

Turn on the use of stl vectors for the basic array type within cantera Vector of doubles.

Definition at line 175 of file ct_defs.h.

typedef std::vector<int> vector_int

Vector of ints.

Definition at line 177 of file ct_defs.h.

typedef std::vector<std::vector<size_t> > grouplist_t

A grouplist is a vector of groups of species.

Definition at line 180 of file ct_defs.h.

typedef ThermoPhase thermo_t

typedef for the ThermoPhase class

Definition at line 1670 of file ThermoPhase.h.

Enumeration Type Documentation

enum MethodType

Specifies the method used to integrate the system of equations.

Not all methods are supported by all integrators.

Enumerator:

BDF_Method	Backward Differentiation.
Adams_Method	Adams.

Definition at line 32 of file Integrator.h.

enum IterType

Specifies the method used for iteration.

Not all methods are supported by all integrators.

Enumerator:

Newton_Iter	Newton Iteration.
Functional_Iter	Functional Iteration.

Definition at line 41 of file Integrator.h.

enum ResidEval_Type_Enum

Differentiates the type of residual evaluations according to functionality.

Enumerator:

Base_ResidEval	Base residual calculation for the time-stepping function.
JacBase_ResidEval	Base residual calculation for the Jacobian calculation.
JacDelta_ResidEval	Delta residual calculation for the Jacbobian calculation.
Base_ShowSolution	Base residual calculation for the showSolution routine. We calculate this when we want to display a solution
Base_LaggedSolutionComponents	Base residual calculation containing any lagged components. We use this to calculate residuals when doing line searches along directions determined by Jacobians that are missing contributions from lagged entries.

Definition at line 24 of file ResidJacEval.h.

enum IonSolnType_enumType

enums for molten salt ion solution types

Types identify how complicated the solution is. If there is just mixing on one of the sublattices but not the other, then the math is considerably simpler.

Definition at line 33 of file IonsFromNeutralVPSSTP.h.

enum SSVolume_Model_enumType

Types of general formulations for the specification of the standard state volume.

Enumerator:

cSSVOLUME_CONSTANT	This approximation is for a constant volume.
cSSVOLUME_TPOLY	This approximation is for a species with a quadratic polynomial in temperature. V^ss_i = ai + bi T + ci T2
cSSVOLUME_DENSITY_TPOLY	This approximation is for a species where the density is expressed as a quadratic polynomial in temperature. V^ss_i = M_i / (ai + bi T + ci T2)

Definition at line 101 of file mix_defs.h.

enum PDSS_enumType

Types of PDSS's.

Definition at line 118 of file mix_defs.h.

enum VPSSMgr_enumType

enum for VPSSMgr types

Definition at line 131 of file mix_defs.h.

enum LiquidTranMixingModel

Composition dependence type for liquid mixture transport properties.

Types of temperature dependencies:

• 0 - Mixture calculations with this property are not allowed
• 1 - Use solvent (species 0) properties
• 2 - Properties weighted linearly by mole fractions
• 3 - Properties weighted linearly by mass fractions
• 4 - Properties weighted logarithmically by mole fractions (interaction energy weighting)

• 5 - Interactions given pairwise between each possible species (i.e. D_ij)

  *    <transport model="Liquid">
  *       <viscosity>
  *          <compositionDependence model="logMoleFractions">
  *             <interaction>
  *                <speciesA> LiCl(L) </speciesA>
  *                <speciesB> KCl(L)  </speciesB>
  *                <Eij units="J/kmol"> -1.0 </Eij>
  *                <Sij units="J/kmol/K"> 1.0E-1 </Sij>
  *     -or-       <Sij>
  *                  <floatArray units="J/kmol/K"> 1.0E-1, 0.001 0.01 </floatArray>
  *                </Sij>
  *     -same form for Hij,Aij,Bij-
  *             </interaction>
  *          </compositionDependence>
  *       </viscosity>
  *       <speciesDiffusivity>
  *          <compositionDependence model="pairwiseInteraction">
  *             <interaction>
  *                <speciesA> Li+ </speciesA>
  *                <speciesB> K+  </speciesB>
  *                <Dij units="m2/s"> 1.5 </Dij>
  *             </interaction>
  *             <interaction>
  *                <speciesA> K+  </speciesA>
  *                <speciesB> Cl- </speciesB>
  *                <Dij units="m2/s"> 1.0 </Dij>
  *             </interaction>
  *             <interaction>
  *                <speciesA> Li+  </speciesA>
  *                <speciesB> Cl-  </speciesB>
  *                <Dij units="m2/s"> 1.2 </Dij>
  *             </interaction>
  *          </compositionDependence>
  *       </speciesDiffusivity>
  *       <thermalConductivity>
  *          <compositionDependence model="massFractions"/>
  *       </thermalConductivity>
  *       <hydrodynamicRadius>
  *          <compositionDependence model="none"/>
  *       </hydrodynamicRadius>
  *    </transport>
  *   

Definition at line 75 of file LiquidTranInteraction.h.

enum TransportPropertyType

Enumeration of the types of transport properties that can be handled by the variables in the various Transport classes.

Not all of these are handled by each class and each class should handle exceptions where the transport property is not handled.

Transport properties currently on the list

0 - viscosity 1 - Ionic conductivity 2 - Mobility Ratio 3 - Self Diffusion coefficient 4 - Thermal conductivity 5 - species diffusivity 6 - hydrodynamic radius 7 - electrical conductivity

Definition at line 39 of file LTPspecies.h.

enum LTPTemperatureDependenceType

Temperature dependence type for pure (liquid) species properties.

Types of temperature dependencies: 0 - Independent of temperature 1 - extended arrhenius form 2 - polynomial in temperature form 3 - exponential temperature polynomial

Definition at line 60 of file LTPspecies.h.

enum TRANSOLVE_TYPE

Transport solve options.

Deprecated:

GMRES option is unimplemented.

Enumerator:

TRANSOLVE_GMRES	Solve the dense matrix via a gmres iteration.
TRANSOLVE_LU	Solve the dense matrix via an LU gauss elimination.

Definition at line 25 of file MultiTransport.h.

Function Documentation

static Application* Cantera::app ( )

static

Return a pointer to the application object.

Definition at line 17 of file global.cpp.

References app().

Referenced by addDirectory(), addLogEntry(), app(), beginLogGroup(), close_XML_File(), endLogGroup(), error(), findInputFile(), get_XML_File(), lastErrorMessage(), nErrors(), popError(), setError(), setLogger(), showErrors(), thread_complete(), userInterface(), write_logfile(), writelog(), and writelogendl().

void writelogendl

(

)

Write an end of line character to the screen and flush output.

Some implementations differentiate between
and endl in terms of when the output is flushed.

Definition at line 61 of file global.cpp.

References app(), writelogendl(), and Application::writelogendl().

Referenced by writelogendl().

void appdelete

(

)

Delete and free all memory associated with the application.

Delete all global data. It should be called at the end of the application if leak checking is to be done.

Definition at line 122 of file global.cpp.

References appdelete().

Referenced by appdelete().

void thread_complete

(

)

Delete and free memory allocated per thread in multithreaded applications.

Delete the memory allocated per thread by Cantera. It should be called from within the thread just before the thread terminates. If your version of Cantera has not been specifically compiled for thread safety this function does nothing.

Definition at line 129 of file global.cpp.

References app(), thread_complete(), and Application::thread_complete().

Referenced by thread_complete().

XML_Node * get_XML_File	(	std::string	file,
		int	debug = 0
	)

Return a pointer to the XML tree for a Cantera input file.

This routine will find the file and read the XML file into an XML tree structure. Then, a pointer will be returned. If the file has already been processed, then just the pointer will be returned.

Parameters

file	String containing the relative or absolute file name
debug	Debug flag

Definition at line 134 of file global.cpp.

References app(), get_XML_File(), and Application::get_XML_File().

Referenced by Elements::addElementsFromXML(), Phase::addElementsFromXML(), electrodeElectron::electrodeElectron(), FixedChemPotSSTP::FixedChemPotSSTP(), get_XML_File(), get_XML_NameID(), get_XML_Node(), Interface::Interface(), MetalSHEelectrons::MetalSHEelectrons(), MineralEQ3::MineralEQ3(), newPhase(), RedlichKwongMFTP::RedlichKwongMFTP(), StoichSubstanceSSTP::StoichSubstanceSSTP(), and SurfPhase::SurfPhase().

void close_XML_File

(

std::string

file

)

Close a Cantera input file.

Parameters

file	String containing the relative or absolute file name

Definition at line 141 of file global.cpp.

References app(), close_XML_File(), and Application::close_XML_File().

Referenced by close_XML_File().

doublereal toSI

(

std::string

unit

)

Return the conversion factor to convert unit std::string 'unit' to SI units.

Parameters

unit	String containing the units

Definition at line 186 of file global.cpp.

References toSI().

Referenced by ctml::getFloatArray(), ctml::getFloatCurrent(), ctml::getFloatDefaultUnits(), ctml::getFloats(), ctml::getMatrixValues(), MineralEQ3::initThermoXML(), DebyeHuckel::initThermoXML(), HMWSoln::initThermoXML(), strSItoDbl(), and toSI().

doublereal actEnergyToSI

(

std::string

unit

)

Return the conversion factor to convert activation energy unit std::string 'unit' to Kelvin.

Parameters

unit	String containing the activation energy units

Definition at line 197 of file global.cpp.

References actEnergyToSI().

Referenced by actEnergyToSI(), ctml::getFloatArray(), ctml::getFloatCurrent(), and ctml::getFloatDefaultUnits().

static void Cantera::split_at_pound ( const std::string &  src, std::string &  file, std::string &  id  )

static

split a string at a '#' sign. Used to separate a file name from an id string.

Parameters

src	Original string to be split up. This is unchanged.
file	Output string representing the first part of the string, which is the filename.
id	Output string representing the last part of the string, which is the id.

Definition at line 227 of file global.cpp.

References npos, and split_at_pound().

Referenced by get_XML_NameID(), get_XML_Node(), and split_at_pound().

XML_Node * get_XML_Node	(	const std::string &	file_ID,
		XML_Node *	root
	)

This routine will locate an XML node in either the input XML tree or in another input file specified by the file part of the file_ID string.

Searches are based on the ID attribute of the XML element only.

Parameters

file_ID	This is a concatenation of two strings separated by the "#" character. The string before the pound character is the file name of an xml file to carry out the search. The string after the # character is the ID attribute of the xml element to search for. The string is interpreted as a file string if no # character is in the string.
root	If the file string is empty, searches for the xml element with matching ID attribute are carried out from this XML node.

Returns

Returns the XML_Node, if found. Returns null if not found.

Definition at line 239 of file global.cpp.

References XML_Node::findID(), get_XML_File(), get_XML_Node(), and split_at_pound().

Referenced by IonsFromNeutralVPSSTP::constructPhaseXML(), get_XML_Node(), importPhase(), installReactionArrays(), and Interface::Interface().

XML_Node * get_XML_NameID	(	const std::string &	nameTarget,
		const std::string &	file_ID,
		XML_Node *	root
	)

This routine will locate an XML node in either the input XML tree or in another input file specified by the file part of the file_ID string.

Searches are based on the XML element name and the ID attribute of the XML element. An exact match of both is usually required. However, the ID attribute may be set to "", in which case the first xml element with the correct element name will be returned.

Parameters

nameTarget	This is the XML element name to look for.
file_ID	This is a concatenation of two strings separated by the "#" character. The string before the pound character is the file name of an xml file to carry out the search. The string after the # character is the ID attribute of the xml element to search for. The string is interpreted as a file string if no # character is in the string.
root	If the file string is empty, searches for the xml element with matching ID attribute are carried out from this XML node.

Returns

Returns the XML_Node, if found. Returns null if not found.

Definition at line 261 of file global.cpp.

References XML_Node::findNameID(), get_XML_File(), get_XML_NameID(), and split_at_pound().

Referenced by buildSolutionFromXML(), PDSS_ConstVol::constructPDSSFile(), PDSS_HKFT::constructPDSSFile(), PDSS_IonsFromNeutral::constructPDSSFile(), PDSS_SSVol::constructPDSSFile(), electrodeElectron::electrodeElectron(), FixedChemPotSSTP::FixedChemPotSSTP(), get_XML_NameID(), VPSSMgr_ConstVol::initThermoXML(), VPSSMgr_Water_ConstVol::initThermoXML(), VPSSMgr_Water_HKFT::initThermoXML(), IdealMolalSoln::initThermoXML(), LatticePhase::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), DebyeHuckel::initThermoXML(), HMWSoln::initThermoXML(), MetalSHEelectrons::MetalSHEelectrons(), MineralEQ3::MineralEQ3(), newPhase(), RedlichKwongMFTP::RedlichKwongMFTP(), StoichSubstanceSSTP::StoichSubstanceSSTP(), and SurfPhase::SurfPhase().

void writePlotFile	(	const std::string &	fname,
		const std::string &	fmt,
		const std::string &	plotTitle,
		const std::vector< std::string > &	names,
		const Array2D &	data
	)

Write a Plotting file.

Parameters

fname	Output file name
fmt	Either TEC or XL or CSV
plotTitle	Title of the plot
names	vector of variable names
data	N x M data array. data(n,m) is the m^th value of the n^th variable.

Definition at line 22 of file plots.cpp.

References outputExcel(), and outputTEC().

void outputTEC	(	std::ostream &	s,
		const std::string &	title,
		const std::vector< std::string > &	names,
		const Array2D &	data
	)

Write a Tecplot data file.

Parameters

s	output stream
title	plot title
names	vector of variable names
data	N x M data array. data(n,m) is the m^th value of the n^th variable.

Definition at line 54 of file plots.cpp.

References Array2D::nColumns(), and Array2D::nRows().

Referenced by writePlotFile().

void outputExcel	(	std::ostream &	s,
		const std::string &	title,
		const std::vector< std::string > &	names,
		const Array2D &	data
	)

Write an Excel spreadsheet in 'csv' form.

Parameters

s	output stream
title	plot title
names	vector of variable names
data	N x M data array. data(n,m) is the m^th value of the n^th variable.

Definition at line 91 of file plots.cpp.

References Array2D::nColumns(), and Array2D::nRows().

Referenced by writePlotFile().

std::string fp2str	(	const double	x,
		const std::string &	fmt
	)

Convert a double into a c++ string.

This routine doesn't assume a formatting. You must supply the formatting

Parameters

x	double to be converted
fmt	Format to be used (printf style)

Definition at line 42 of file stringUtils.cpp.

Referenced by XML_Node::addAttribute(), ctml::addFloatArray(), Application::Messages::addLogEntry(), XML_Node::addValue(), InterfaceKinetics::applyButlerVolmerCorrection(), IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), NasaThermo::checkContinuity(), GibbsExcessVPSSTP::checkMFSum(), checkRxnElementBalance(), coeffString(), WaterProps::coeffThermalExp_IAPWS(), WaterPropsIAPWS::corr(), MixtureFugacityTP::corr0(), WaterPropsIAPWS::corr1(), WaterSSTP::dthermalExpansionCoeffdT(), PDSS_Water::dthermalExpansionCoeffdT(), ChemEquil::equilibrate(), MultiPhase::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), vcs_MultiPhaseEquil::equilibrate_TV(), ChemEquil::equilResidual(), FixedChemPotSSTP::FixedChemPotSSTP(), getFalloff(), ctml::getFloatArray(), SRI3::init(), SRI5::init(), ChemEquil::initialize(), PDSS_HKFT::initThermo(), SimpleThermo::install(), NasaThermo::install(), ShomateThermo::install(), installMinEQ3asShomateThermoFromXML(), WaterProps::isothermalCompressibility_IAPWS(), Sim1D::refine(), PDSS_Water::setPressure(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), SingleSpeciesTP::setState_UV(), RootFind::solve(), MultiPhaseEquil::stepComposition(), ChemEquil::update(), MixTransport::update_T(), AqueousTransport::update_T(), SimpleTransport::update_T(), LiquidTransport::update_T(), and VCS_SOLVE::vcs_nondim_TP().

std::string fp2str

(

const double

x

)

Convert a double into a c++ string.

The default format to use is equivalent to the default format used by printf's g formatting.

Parameters

x	double to be converted

Definition at line 52 of file stringUtils.cpp.

std::string int2str	(	const int	n,
		const std::string &	fmt
	)

Convert an int to a string using a format converter.

Parameters

n	int to be converted
fmt	format converter for an int int the printf command

Definition at line 66 of file stringUtils.cpp.

Referenced by ctml::addIntegerArray(), Application::Messages::addLogEntry(), InterfaceKinetics::applyButlerVolmerCorrection(), NonlinearSolver::beuler_jac(), bound_step(), NonlinearSolver::boundStep(), Domain1D::componentName(), MultiNewton::dampStep(), NonlinearSolver::deltaBoundStep(), WaterPropsIAPWS::density(), WaterPropsIAPWS::density_const(), NonlinearSolver::doAffineNewtonSolve(), Elements::elementName(), ChemEquil::equilibrate(), MultiPhase::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), vcs_MultiPhaseEquil::equilibrate_TV(), PseudoBinaryVPSSTP::err(), MolarityIonicVPSSTP::err(), GibbsExcessVPSSTP::err(), VPStandardStateTP::err(), IonsFromNeutralVPSSTP::err(), SingleSpeciesTP::err(), RedlichKisterVPSSTP::err(), SimpleTransport::err(), PhaseCombo_Interaction::err(), MargulesVPSSTP::err(), MixedSolventElectrolyte::err(), Transport::err(), MolalityVPSSTP::err(), MixtureFugacityTP::err(), LiquidTransport::err(), ThermoPhase::err(), SquareMatrix::factor(), SquareMatrix::factorQR(), EdgeKinetics::finalize(), InterfaceKinetics::finalize(), XML_Node::findNameIDIndex(), getEfficiencies(), getFalloff(), MultiTransport::getMassFluxes(), MultiTransport::getMultiDiffCoeffs(), getRateCoefficient(), importPhase(), importSolution(), Phase::init(), Rate1< ChebyshevRate >::install(), GeneralSpeciesThermo::install(), GeneralSpeciesThermo::install_STIT(), rxninfo::installReaction(), LatticeSolidPhase::installSlavePhases(), CVodeInt::integrate(), invert(), Sim1D::newtonSolve(), VPSSMgrFactory::newVPSSMgr(), polyfit(), NonlinearSolver::print_solnDelta_norm_contrib(), HMWSoln::printCoeffs(), solveProb::printFinal(), solveSP::printFinal(), solveProb::printIteration(), solveSP::printIteration(), WaterPropsIAPWS::psat(), SquareMatrix::rcond(), BandMatrix::rcond(), SquareMatrix::rcondQR(), NonlinearSolver::residErrorNorm(), Domain1D::setBounds(), MolalityVPSSTP::setpHScale(), Domain1D::setTolerances(), NonlinearSolver::solnErrorNorm(), MultiNewton::solve(), SquareMatrix::solve(), solve(), SquareMatrix::solveQR(), solveSP::solveSurfProb(), Kinetics::speciesPhaseIndex(), MultiNewton::step(), CVodeInt::step(), UnknownThermoParam::UnknownThermoParam(), UnknownVPSSMgr::UnknownVPSSMgr(), InterfaceKinetics::updateKc(), DustyGasTransport::updateMultiDiffCoeffs(), Sim1D::value(), vcs_determine_PhaseStability(), vcs_equilibrate_1(), VCS_SOLVE::vcs_printSpeciesChemPot(), Application::Messages::write_logfile(), OneDim::writeStats(), and XML_Error::XML_Error().

std::string int2str

(

const int

n

)

Convert an int to a string.

Parameters

n	int to be converted

Definition at line 81 of file stringUtils.cpp.

std::string int2str

(

const size_t

n

)

Convert an unsigned integer to a string.

Parameters

n	int to be converted

Definition at line 96 of file stringUtils.cpp.

std::string lowercase

(

const std::string &

s

)

Cast a copy of a string to lower case.

Parameters

s	Input string

Returns

Returns a copy of the string, with all characters lowercase.

Definition at line 103 of file stringUtils.cpp.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_IonsFromNeutral::constructPDSSXML(), MolarityIonicVPSSTP::constructPhaseXML(), RedlichKisterVPSSTP::constructPhaseXML(), MargulesVPSSTP::constructPhaseXML(), MixedSolventElectrolyte::constructPhaseXML(), PhaseCombo_Interaction::constructPhaseXML(), IonsFromNeutralVPSSTP::constructPhaseXML(), IdealSolidSolnPhase::constructPhaseXML(), HMWSoln::constructPhaseXML(), LiquidTranInteraction::init(), SimpleTransport::initLiquid(), VPSSMgr_Water_HKFT::initThermoXML(), IdealSolnGasVPSS::initThermoXML(), MolarityIonicVPSSTP::initThermoXML(), RedlichKwongMFTP::initThermoXML(), PhaseCombo_Interaction::initThermoXML(), RedlichKisterVPSSTP::initThermoXML(), MargulesVPSSTP::initThermoXML(), MixedSolventElectrolyte::initThermoXML(), LatticePhase::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), DebyeHuckel::initThermoXML(), HMWSoln::initThermoXML(), interp_est(), HMWSoln::interp_est(), TransportFactory::newLTP(), SpeciesThermoFactory::newSpeciesThermoManager(), HMWSoln::readXMLBinarySalt(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), RedlichKwongMFTP::readXMLCrossFluid(), HMWSoln::readXMLLambdaNeutral(), HMWSoln::readXMLMunnnNeutral(), HMWSoln::readXMLPsiCommonAnion(), HMWSoln::readXMLPsiCommonCation(), RedlichKwongMFTP::readXMLPureFluid(), HMWSoln::readXMLThetaAnion(), HMWSoln::readXMLThetaCation(), HMWSoln::readXMLZetaCation(), and VPSSMgrFactory::VPSSMgr_StringConversion().

static int Cantera::firstChar ( const std::string &  s )

static

Return the position of the first printable character in the string.

Parameters

s	input string

Returns

Returns an int representing the first printable string. If none returns the size of the string.

Definition at line 121 of file stringUtils.cpp.

Referenced by stripws().

static int Cantera::lastChar ( const std::string &  s )

static

Return the position of the last printable character in the string.

Parameters

s	input string

Returns

Returns an int representing the first printable string. If none returns -1.

Definition at line 141 of file stringUtils.cpp.

Referenced by stripws().

std::string stripws

(

const std::string &

s

)

Strip the leading and trailing white space from a string.

The command isprint() is used to determine printable characters.

Parameters

s	Input string

Returns

Returns a copy of the string, stripped of leading and trailing white space

Definition at line 162 of file stringUtils.cpp.

References firstChar(), and lastChar().

Referenced by Elements::addUniqueElement(), Phase::addUniqueElement(), XML_Node::addValue(), ctml::ct2ctml(), ctml::fpValue(), fpValue(), fpValueCheck(), intValue(), parseCompString(), parseSpeciesName(), XML_Reader::parseTag(), ctml::pypath(), and XML_Reader::readValue().

std::string stripnonprint

(

const std::string &

s

)

Strip non-printing characters wherever they are.

Parameters

s	Input string

Returns

Returns a copy of the string, stripped of all non-printing characters.

Definition at line 175 of file stringUtils.cpp.

Referenced by Application::addDataDirectory().

void parseCompString	(	const std::string &	ss,
		Cantera::compositionMap &	x
	)

Parse a composition string into a map consisting of individual key:composition pairs.

The composition is a double. Example

Input is

"fire:0 ice:1 snow:2"

Output is x["fire"] = 0 x["ice"] = 1 x["snow"] = 2

Parameters

ss	original string consisting of multiple key:composition pairs on multiple lines
x	Output map consisting of a composition map, which is a string to double map

Definition at line 208 of file stringUtils.cpp.

References npos, and stripws().

Referenced by SurfPhase::setCoveragesByName(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), MultiPhase::setMolesByName(), ThermoPhase::setState_TPX(), and ThermoPhase::setState_TPY().

void split	(	const std::string &	ss,
		std::vector< std::string > &	w
	)

Parse a composition string into individual key:composition pairs.

Parameters

ss	original string consisting of multiple key:composition pairs on multiple lines
w	Output vector consisting of single key:composition items in each index.

Definition at line 251 of file stringUtils.cpp.

References npos.

int fillArrayFromString	(	const std::string &	str,
		doublereal *const	a,
		const char	delim = ' '
	)

Interpret a string as a list of floats, and convert it to a vector of floats.

Parameters

str	String input vector
a	Output pointer to a vector of floats
delim	character delimiter. Defaults to a space

Returns

Returns the number of floats found and converted

Definition at line 272 of file stringUtils.cpp.

References atofCheck().

std::string getBaseName

(

const std::string &

fullPath

)

Get the file name without the path or extension.

Parameters

fullPath

Input file name consisting of the full file name

Returns

Returns the basename

Definition at line 301 of file stringUtils.cpp.

Referenced by ctml::get_CTML_Tree(), and logfileName().

int intValue

(

std::string

val

)

Translate a string into one integer value.

No error checking is done on the conversion. The c stdlib function atoi() is used.

Parameters

val	String value of the integer

Returns

Returns an integer

Definition at line 318 of file stringUtils.cpp.

References stripws().

Referenced by importPhase(), and Sim1D::restore().

doublereal fpValue

(

std::string

val

)

Translate a string into one doublereal value.

No error checking is done on the conversion. The c stdlib function atof() is used.

Parameters

val	String value of the double

Returns

Returns a doublereal value

Definition at line 323 of file stringUtils.cpp.

References stripws().

Referenced by getEfficiencies(), getFalloff(), getRateCoefficient(), getReagents(), DebyeHuckel::initThermoXML(), and installMu0ThermoFromXML().

doublereal fpValueCheck

(

std::string

val

)

Translate a string into one doublereal value.

Error checking is carried on the conversion.

Parameters

val	String value of the double

Returns

Returns a doublereal value

Definition at line 328 of file stringUtils.cpp.

References atofCheck(), and stripws().

Referenced by PDSS_IonsFromNeutral::constructPDSSXML(), and LatticeSolidPhase::setParametersFromXML().

std::string logfileName

(

const std::string &

infile

)

Generate a logfile name based on an input file name.

It tries to find the basename. Then, it appends a .log to it.

Parameters

infile

Input file name

Returns

Returns a logfile name

Definition at line 342 of file stringUtils.cpp.

References getBaseName().

std::string wrapString	(	const std::string &	s,
		const int	len = 70
	)

Line wrap a string via a copy operation.

Parameters

s	Input string to be line wrapped
len	Length at which to wrap. The default is 70.

Definition at line 355 of file stringUtils.cpp.

std::string parseSpeciesName	(	const std::string &	nameStr,
		std::string &	phaseName
	)

Parse a name string, separating out the phase name from the species name.

Name strings must not contain these internal characters "; \n \t ," Only one colon is allowed, the one separating the phase name from the species name. Therefore, names may not include a colon.

Parameters

nameStr	(input) Name string containing the phase name and the species name separated by a colon. The phase name is optional. example: "silane:SiH4"
phaseName	(output) Name of the phase, if specified. If not specified, a blank string is returned.

Returns

(output) Species name is returned. If nameStr is blank an empty string is returned.

Definition at line 388 of file stringUtils.cpp.

References npos, and stripws().

Referenced by Phase::speciesIndex().

int stripLTWScstring

(

char

str[]

)

Routine strips off white space from a c character string.

This routine strips off blanks and tabs (only leading and trailing
characters) in 'str'.  On return, it returns the number of
characters still included in the string (excluding the null character).

 Comments are excluded -> All instances of the comment character, '!',
                          are replaced by NULL character thereby terminating
                          the string

Parameter list:

Parameters

str	On output 'str' contains the same characters as on input except the leading and trailing white space and comments have been removed.

Definition at line 430 of file stringUtils.cpp.

Referenced by atofCheck().

doublereal atofCheck

(

const char *const

dptr

)

Translate a char string into a single double.

atofCheck is a wrapper around the C stdlib routine atof(). It does quite a bit more error checking than atof() or strtod(), and is quite a bit more restrictive.

First it interprets both E, e, d, and D as exponents. atof() only interprets e or E as an exponent character.

It only accepts a string as well formed if it consists as a single token. Multiple words will produce an error message

It will produce an error for NAN and inf entries as well, in contrast to atof() or strtod(). The user needs to know that a serious numerical issue has occurred.

It does not accept hexadecimal numbers.

Parameters

dptr	pointer to the input c string

Returns

Returns the double

On any error, it will throw a CanteraError signal.

Definition at line 494 of file stringUtils.cpp.

References stripLTWScstring().

Referenced by Elements::addUniqueElement(), Phase::addUniqueElement(), PDSS_HKFT::constructPDSSXML(), HMWSoln::constructPhaseXML(), fillArrayFromString(), XML_Node::fp_value(), fpValueCheck(), ctml::getFloatArray(), ctml::getMatrixValues(), installSpecies(), HMWSoln::readXMLBinarySalt(), HMWSoln::readXMLPsiCommonAnion(), HMWSoln::readXMLPsiCommonCation(), and strSItoDbl().

doublereal strSItoDbl

(

const std::string &

strSI

)

Interpret one or two token string as a single double.

This is similar to atof(). However, the second token is interpreted as an MKS units string and a conversion factor to MKS is applied.

Example " 1.0 atm"

results in the number 1.01325e5

Parameters

strSI

string to be converted. One or two tokens

Returns

returns a converted double

Definition at line 562 of file stringUtils.cpp.

References atofCheck(), tokenizeString(), and toSI().

Referenced by PDSS_HKFT::constructPDSSXML(), and installMinEQ3asShomateThermoFromXML().

static std::string::size_type Cantera::findFirstWS ( const std::string &  val )

static

Find the first white space in a string.

Returns the location of the first white space character in a string

Parameters

val	Input string to be parsed

Returns

In a size_type variable, return the location of the first white space character. Return npos if none is found

Definition at line 586 of file stringUtils.cpp.

References npos.

Referenced by tokenizeString().

static std::string::size_type Cantera::findFirstNotOfWS ( const std::string &  val )

static

Find the first non-white space in a string.

Returns the location of the first non-white space character in a string

Parameters

val	Input string to be parsed

Returns

In a size_type variable, return the location of the first nonwhite space character. Return npos if none is found

Definition at line 611 of file stringUtils.cpp.

References npos.

Referenced by tokenizeString().

void tokenizeString	(	const std::string &	oval,
		std::vector< std::string > &	v
	)

This function separates a string up into tokens according to the location of white space.

White space includes the new line character. tokens are stripped of leading and trailing white space.

The separate tokens are returned in a string vector, v.

Parameters

oval	String to be broken up
v	Output vector of tokens.

Definition at line 636 of file stringUtils.cpp.

References findFirstNotOfWS(), findFirstWS(), and npos.

Referenced by ctml::getStringArray(), and strSItoDbl().

static string::size_type Cantera::findUnbackslashed ( std::string  s, const char  q, std::string::size_type  istart = 0  )

static

Find the first position of a character, q, in string, s, which is not immediately preceded by the backslash character.

Parameters

s	Input string
q	Search for this character
istart	Defaults to 0

Definition at line 231 of file xml.cpp.

References npos.

Referenced by XML_Reader::findQuotedString().

XML_Node * findXMLPhase	(	XML_Node *	root,
		const std::string &	phaseName
	)

Search an XML_Node tree for a named phase XML_Node.

Search for a phase Node matching a name.

Parameters

root	Starting XML_Node* pointer for the search
phaseName	Name of the phase to search for

Returns

Returns the XML_Node pointer if the phase is found. If the phase is not found, it returns 0

Definition at line 1627 of file xml.cpp.

References XML_Node::children(), XML_Node::id(), XML_Node::name(), and XML_Node::nChildren().

Referenced by PDSS_IdealGas::constructPDSSFile(), PDSS_ConstVol::constructPDSSFile(), PDSS_HKFT::constructPDSSFile(), PDSS_IonsFromNeutral::constructPDSSFile(), PDSS_Water::constructPDSSFile(), PDSS_SSVol::constructPDSSFile(), MolarityIonicVPSSTP::constructPhaseFile(), LatticePhase::constructPhaseFile(), RedlichKisterVPSSTP::constructPhaseFile(), MargulesVPSSTP::constructPhaseFile(), MixedSolventElectrolyte::constructPhaseFile(), WaterSSTP::constructPhaseFile(), PhaseCombo_Interaction::constructPhaseFile(), IonsFromNeutralVPSSTP::constructPhaseFile(), IdealMolalSoln::constructPhaseFile(), IdealSolidSolnPhase::constructPhaseFile(), DebyeHuckel::constructPhaseFile(), HMWSoln::constructPhaseFile(), and ThermoPhase::initThermoFile().

int _equilflag

(

const char *

xy

)

map property strings to integers

Definition at line 37 of file ChemEquil.cpp.

Referenced by equilibrate(), ChemEquil::equilibrate(), and vcs_equilibrate().

static string Cantera::coeffString ( bool  first, doublereal  nu, string  sym  )

static

Used to print reaction equations.

Given a stoichiometric coefficient 'nu' and a chemical symbol 'sym', return a string for this species in the reaction.

Parameters

first	if this is false, then a " + " string will be added to the beginning of the string.
nu	Stoichiometric coefficient. May be positive or negative. The absolute value will be used in the string.
sym	Species chemical symbol.

Definition at line 31 of file MultiPhaseEquil.cpp.

References fp2str().

Referenced by MultiPhaseEquil::reactionString().

int vcs_determine_PhaseStability	(	MultiPhase &	s,
		int	iphase,
		double &	funcStab,
		int	printLvl,
		int	loglevel
	)

Determine the phase stability of a single phase given the current conditions in a MultiPhase object.

Parameters

s	The MultiPhase object to be set to an equilibrium state
iphase	Phase index within the multiphase object to be tested for stability.
funcStab	Function value that tests equilibrium. > 0 indicates stable < 0 indicates unstable
printLvl	Determines the amount of printing that gets sent to stdout from the vcs package (Note, you may have to compile with debug flags to get some printing).
loglevel	Controls amount of diagnostic output. loglevel = 0 suppresses diagnostics, and increasingly-verbose messages are written as loglevel increases. The messages are written to a file in HTML format for viewing in a web browser.

See Also

Writing HTML Logfiles

Definition at line 404 of file vcs_equilibrate.cpp.

References addLogEntry(), beginLogGroup(), vcs_MultiPhaseEquil::determine_PhaseStability(), endLogGroup(), MultiPhase::init(), int2str(), lastErrorMessage(), ckr::max(), and vcs_MultiPhaseEquil::reportCSV().

bool getReagents	(	const XML_Node &	rxn,
		Kinetics &	kin,
		int	rp,
		std::string	default_phase,
		std::vector< size_t > &	spnum,
		vector_fp &	stoich,
		vector_fp &	order,
		const ReactionRules &	rules
	)

Get the reactants or products of a reaction.

The information is returned in the spnum, stoich, and order vectors. The length of the vectors is the number of different types of reactants or products found for the reaction.

Input

rxn -> xml node pointing to the reaction element in the xml tree. kin -> Reference to the kinetics object to install the information into. rp = 1 -> Go get the reactants for a reaction -1 -> Go get the products for a reaction default_phase = String name for the default phase to loop up species in.

Output

spnum = vector of species numbers found. Length is number of reactants or products. stoich = stoichiometric coefficient of the reactant or product Length is number of reactants or products. order = Order of the reactant and product in the reaction rate expression rules = If we fail to find a species, we will throw an error if rule != 1. If rule = 1, we simply return false, allowing the calling routine to skip this reaction and continue.

The information is returned in the spnum, stoich, and order vectors. The length of the vectors is the number of different types of reactants or products found for the reaction.

Input

rxn -> xml node pointing to the reaction element in the xml tree. kin -> Reference to the kinetics object to install the information into. rp = 1 -> Go get the reactants for a reaction -1 -> Go get the products for a reaction default_phase = String name for the default phase to loop up species in.

Output

spnum = vector of species numbers found. Length is number of reactants or products. stoich = stoichiometric coefficient of the reactant or product Length is number of reactants or products. order = Order of the reactant and product in the reaction rate expression

Parameters

rules

If rules.skipUndeclaredSpecies is set and we fail to find a species we simply return false, allowing the calling routine to skip this reaction and continue. Otherwise, we will throw an error.

Definition at line 177 of file importKinetics.cpp.

References XML_Node::child(), fpValue(), XML_Node::getChildren(), ctml::getPairs(), XML_Node::hasChild(), Kinetics::kineticsSpeciesIndex(), and npos.

Referenced by rxninfo::installReaction().

static void Cantera::getArrhenius ( const XML_Node &  node, int &  highlow, doublereal &  A, doublereal &  b, doublereal &  E  )

static

getArrhenius() parses the xml element called Arrhenius.

The Arrhenius expression is

\[ k = A T^(b) exp (-E_a / RT). \]

Definition at line 286 of file importKinetics.cpp.

References GasConstant, and ctml::getFloat().

Referenced by getRateCoefficient(), and LTPspecies_Arrhenius::LTPspecies_Arrhenius().

static void Cantera::getStick ( const XML_Node &  node, Kinetics &  kin, ReactionData &  r, doublereal &  A, doublereal &  b, doublereal &  E  )

static

getStick() processes the XML element called Stick that specifies the sticking coefficient reaction.

This routine will translate the sticking coefficient value into a "normal" rate constant for the surface reaction.

Output

Output is the normal Arrhenius expressions for a surface reaction rate constant.

A - units such that rate of rxn has kmol/m^2/s when A is multiplied by activity concentrations of reactants in the normal manner. n - unitless E - Units 1/Kelvin

Definition at line 321 of file importKinetics.cpp.

References cEdge, cSurf, ThermoPhase::eosType(), GasConstant, ctml::getFloat(), Kinetics::kineticsSpeciesIndex(), Kinetics::kineticsSpeciesName(), Phase::molecularWeights(), Pi, Phase::speciesIndex(), Kinetics::speciesPhase(), Kinetics::speciesPhaseIndex(), ThermoPhase::standardConcentration(), and Kinetics::thermo().

Referenced by getRateCoefficient().

static void Cantera::getFalloff ( const XML_Node &  f, ReactionData &  rdata  )

static

Get falloff parameters for a reaction.

This routine reads the falloff XML node and extracts parameters into a vector of doubles

<falloff type="Troe"> 0.5 73.2 5000. 9999. </falloff>

Definition at line 429 of file importKinetics.cpp.

References fp2str(), fpValue(), ctml::getStringArray(), and int2str().

Referenced by getRateCoefficient().

static void Cantera::getEfficiencies ( const XML_Node &  eff, Kinetics &  kin, ReactionData &  rdata, const ReactionRules &  rules  )

static

Get the enhanced collision efficiencies.

It is assumed that the reaction mechanism is homogeneous, so that all species belong to phase(0) of 'kin'.

Definition at line 475 of file importKinetics.cpp.

References fpValue(), ctml::getPairs(), Phase::id(), int2str(), Kinetics::kineticsSpeciesIndex(), npos, and Kinetics::thermo().

Referenced by getRateCoefficient().

std::ostream & operator<<	(	std::ostream &	s,
		const BandMatrix &	m
	)

Utility routine to print out the matrix.

Parameters

s	ostream to print the matrix out to
m	Matrix to be printed

Returns

Returns a reference to the ostream

Definition at line 330 of file BandMatrix.cpp.

References BandMatrix::nColumns(), and BandMatrix::nRows().

static doublereal subtractRD ( doublereal  a, doublereal  b  )

inline

This routine subtracts two numbers for one another.

This routine subtracts 2 numbers. If the difference is less than 1.0E-14 times the magnitude of the smallest number, then diff returns an exact zero. It also returns an exact zero if the difference is less than 1.0E-300.

returns: a - b

This routine is used in numerical differencing schemes in order to avoid roundoff errors resulting in creating Jacobian terms. Note: This is a slow routine. However, jacobian errors may cause loss of convergence. Therefore, in practice this routine has proved cost-effective.

Parameters

a	Value of a
b	value of b

Returns

returns the difference between a and b

Definition at line 644 of file BEulerInt.cpp.

References ckr::min().

Referenced by NonlinearSolver::beuler_jac().

DAE_Solver * newDAE_Solver	(	std::string	itype,
		ResidJacEval &	f
	)

Factor method for choosing a DAE solver.

Parameters

itype	String identifying the type (IDA is the only option)
f	Residual function to be solved by the DAE algorithm

Returns

Returns a point to the instantiated DAE_Solver object

Definition at line 22 of file DAE_solvers.cpp.

int solve	(	DenseMatrix &	A,
		double *	b
	)

Solve Ax = b. Array b is overwritten on exit with x.

The solve class uses the LAPACK routine dgetrf to invert the m xy n matrix.

The factorization has the form A = P * L * U where P is a permutation matrix, L is lower triangular with unit diagonal elements (lower trapezoidal if m > n), and U is upper triangular (upper trapezoidal if m < n).

The system is then solved using the LAPACK routine dgetrs

Parameters

A	Dense matrix to be factored
b	rhs to be solved.

Definition at line 135 of file DenseMatrix.cpp.

References int2str(), DenseMatrix::ipiv(), DenseMatrix::m_printLevel, DenseMatrix::m_useReturnErrorCode, Array2D::nColumns(), Array2D::nRows(), Array2D::ptrColumn(), and writelogf().

Referenced by ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), MultiTransport::solveLMatrixEquation(), AqueousTransport::stefan_maxwell_solve(), and LiquidTransport::stefan_maxwell_solve().

int solve	(	DenseMatrix &	A,
		DenseMatrix &	b
	)

Solve Ax = b for multiple right-hand-side vectors.

Parameters

A	Dense matrix to be factored
b	Dense matrix of rhs's. Each column is a rhs

Definition at line 181 of file DenseMatrix.cpp.

References int2str(), DenseMatrix::ipiv(), DenseMatrix::m_printLevel, DenseMatrix::m_useReturnErrorCode, Array2D::nColumns(), Array2D::nRows(), Array2D::ptrColumn(), and writelogf().

void multiply	(	const DenseMatrix &	A,
		const double *const	b,
		double *const	prod
	)

Multiply A*b and return the result in prod. Uses BLAS routine DGEMV.

\[ prod_i = sum^N_{j = 1}{A_{ij} b_j} \]

Parameters

A	input Dense Matrix A with M rows and N columns
b	input vector b with length N
prod	output output vector prod length = M

Definition at line 234 of file DenseMatrix.cpp.

References Array2D::nColumns(), Array2D::nRows(), and Array2D::ptrColumn().

Referenced by DustyGasTransport::getMolarFluxes(), MultiPhaseEquil::MultiPhaseEquil(), MultiPhaseEquil::stepComposition(), GasTransport::viscosity(), and AqueousTransport::viscosity().

void increment	(	const DenseMatrix &	A,
		const double *const	b,
		double *const	prod
	)

Multiply A*b and add it to the result in prod. Uses BLAS routine DGEMV.

\[ prod_i += sum^N_{j = 1}{A_{ij} b_j} \]

Parameters

A	input Dense Matrix A with M rows and N columns
b	input vector b with length N
prod	output output vector prod length = M

Definition at line 241 of file DenseMatrix.cpp.

References Array2D::nRows(), and Array2D::ptrColumn().

Referenced by DustyGasTransport::getMolarFluxes().

int invert	(	DenseMatrix &	A,
		size_t	nn = npos
	)

invert A. A is overwritten with A^-1.

Parameters

A	Invert the matrix A and store it back in place
nn	Size of A. This defaults to -1, which means that the number of rows is used as the default size of n

Definition at line 248 of file DenseMatrix.cpp.

References int2str(), DenseMatrix::ipiv(), DenseMatrix::m_printLevel, DenseMatrix::m_useReturnErrorCode, npos, Array2D::nRows(), Array2D::ptrColumn(), and writelogf().

Referenced by MultiTransport::getMultiDiffCoeffs(), and DustyGasTransport::updateMultiDiffCoeffs().

doublereal Cantera::linearInterp	(	doublereal	x,
		const vector_fp &	xpts,
		const vector_fp &	fpts
	)

Linearly interpolate a function defined on a discrete grid.

Vector xpts contains a monotonic sequence of grid points, and vector fpts contains function values defined at these points. The value returned is the linear interpolate at point x. If x is outside the range of xpts, the value of fpts at the nearest end is returned.

Parameters

x	value of the x coordinate
xpts	value of the grid points
fpts	value of the interpolant at the grid points

Returns

Returned value is the value of of the interpolated function at x.

Definition at line 56 of file funcs.cpp.

Referenced by StFlow::_finalize(), and Sim1D::setProfile().

doublereal polyfit	(	int	n,
		doublereal *	x,
		doublereal *	y,
		doublereal *	w,
		int	maxdeg,
		int &	ndeg,
		doublereal	eps,
		doublereal *	r
	)

Fits a polynomial function to a set of data points.

Given a collection of points X(I) and a set of values Y(I) which
correspond to some function or measurement at each of the X(I),
subroutine  DPOLFT  computes the weighted least-squares polynomial
fits of all degrees up to some degree either specified by the user
or determined by the routine.  The fits thus obtained are in
orthogonal polynomial form.  Subroutine  DP1VLU  may then be
called to evaluate the fitted polynomials and any of their
derivatives at any point.  The subroutine  DPCOEF  may be used to
express the polynomial fits as powers of (X-C) for any specified
point C.

Parameters

n	The number of data points.
x	A set of grid points on which the data is specified. The array of values of the independent variable. These values may appear in any order and need not all be distinct. There are n of them.
y	array of corresponding function values. There are n of them
w	array of positive values to be used as weights. If W[0] is negative, DPOLFT will set all the weights to 1.0, which means unweighted least squares error will be minimized. To minimize relative error, the user should set the weights to: W(I) = 1.0/Y(I)**2, I = 1,...,N .
maxdeg	maximum degree to be allowed for polynomial fit. MAXDEG may be any non-negative integer less than N. Note – MAXDEG cannot be equal to N-1 when a statistical test is to be used for degree selection, i.e., when input value of EPS is negative.
ndeg	output degree of the fit computed.
eps	Specifies the criterion to be used in determining the degree of fit to be computed. (1) If EPS is input negative, DPOLFT chooses the degree based on a statistical F test of significance. One of three possible significance levels will be used: .01, .05 or .10. If EPS=-1.0 , the routine will automatically select one of these levels based on the number of data points and the maximum degree to be considered. If EPS is input as -.01, -.05, or -.10, a significance level of .01, .05, or .10, respectively, will be used. (2) If EPS is set to 0., DPOLFT computes the polynomials of degrees 0 through MAXDEG . (3) If EPS is input positive, EPS is the RMS error tolerance which must be satisfied by the fitted polynomial. DPOLFT will increase the degree of fit until this criterion is met or until the maximum degree is reached.
r	Output vector containing the first LL+1 Taylor coefficients where LL=ABS(ndeg). P(X) = r[0] + r[1]*(X-C) + ... + r[ndeg] * (X-C)**ndeg ( here C = 0.0)

Returns

returns the RMS error of the polynomial of degree ndeg .

Given a collection of points X(I) and a set of values Y(I) which correspond to some function or measurement at each of the X(I), subroutine DPOLFT computes the weighted least-squares polynomial fits of all degrees up to some degree either specified by the user or determined by the routine. The fits thus obtained are in orthogonal polynomial form. Subroutine DP1VLU may then be called to evaluate the fitted polynomials and any of their derivatives at any point. The subroutine DPCOEF may be used to express the polynomial fits as powers of (X-C) for any specified point C.

Parameters

n	The number of data points.
x	A set of grid points on which the data is specified. The array of values of the independent variable. These values may appear in any order and need not all be distinct. There are n of them.
y	array of corresponding function values. There are n of them
w	array of positive values to be used as weights. If W[0] is negative, DPOLFT will set all the weights to 1.0, which means unweighted least squares error will be minimized. To minimize relative error, the user should set the weights to: W(I) = 1.0/Y(I)**2, I = 1,...,N .
maxdeg	maximum degree to be allowed for polynomial fit. MAXDEG may be any non-negative integer less than N. Note – MAXDEG cannot be equal to N-1 when a statistical test is to be used for degree selection, i.e., when input value of EPS is negative.
ndeg	output degree of the fit computed.
eps	Specifies the criterion to be used in determining the degree of fit to be computed. (1) If EPS is input negative, DPOLFT chooses the degree based on a statistical F test of significance. One of three possible significance levels will be used: .01, .05 or .10. If EPS=-1.0 , the routine will automatically select one of these levels based on the number of data points and the maximum degree to be considered. If EPS is input as -.01, -.05, or -.10, a significance level of .01, .05, or .10, respectively, will be used. (2) If EPS is set to 0., DPOLFT computes the polynomials of degrees 0 through MAXDEG . (3) If EPS is input positive, EPS is the RMS error tolerance which must be satisfied by the fitted polynomial. DPOLFT will increase the degree of fit until this criterion is met or until the maximum degree is reached.
r	Output vector containing the first ndeg+1 Taylor coefficients P(X) = r[0] + r[1]*(X-C) + ... + r[ndeg] * (X-C)**ndeg ( here C = 0.0)

Returns

Returned value is the value of the rms of the interpolated function at x.

Definition at line 138 of file funcs.cpp.

References int2str().

Referenced by MMCollisionInt::fit(), MMCollisionInt::fit_omega22(), MMCollisionInt::fitDelta(), and TransportFactory::fitProperties().

static void Cantera::print_line ( const char *  str, int  n  )

static

Print a line of a single repeated character string.

Parameters

str	Character string
n	Iteration length

Definition at line 56 of file NonlinearSolver.cpp.

References print_line().

Referenced by print_line(), NonlinearSolver::print_solnDelta_norm_contrib(), NonlinearSolver::residErrorNorm(), NonlinearSolver::solnErrorNorm(), and NonlinearSolver::solve_nonlinear_problem().

static void Cantera::print_funcEval ( FILE *  fp, doublereal  xval, doublereal  fval, int  its  )

static

Print out a form for the current function evaluation.

Parameters

fp	Pointer to the FILE object
xval	Current value of x
fval	Current value of f
its	Current iteration value

Definition at line 56 of file RootFind.cpp.

References print_funcEval().

Referenced by print_funcEval(), and RootFind::solve().

doublereal bound_step	(	const doublereal *	x,
		const doublereal *	step,
		Domain1D &	r,
		int	loglevel
	)

Return a damping coefficient that keeps the solution after taking one Newton step between specified lower and upper bounds.

This function only considers one domain.

Definition at line 31 of file newton_utils.cpp.

References Domain1D::componentName(), Domain1D::domainIndex(), int2str(), Domain1D::lowerBound(), ckr::max(), ckr::min(), Domain1D::nComponents(), Domain1D::nPoints(), Domain1D::upperBound(), and writelog().

Referenced by MultiNewton::boundStep().

doublereal norm_square	(	const doublereal *	x,
		const doublereal *	step,
		Domain1D &	r
	)

This function computes the square of a weighted norm of a step vector for one domain.

Parameters

x	Solution vector for this domain.
step	Newton step vector for this domain.
r	Object representing the domain. Used to get tolerances, number of components, and number of points.

The return value is

\[ \sum_{n,j} \left(\frac{s_{n,j}}{w_n}\right)^2 \]

where the error weight for solution component \(n\) is given by

\[ w_n = \epsilon_{r,n} \frac{\sum_j |x_{n,j}|}{J} + \epsilon_{a,n}. \]

Here \(\epsilon_{r,n} \) is the relative error tolerance for component n, and multiplies the average magnitude of solution component n in the domain. The second term, \(\epsilon_{a,n}\), is the absolute error tolerance for component n.

Definition at line 113 of file newton_utils.cpp.

References Domain1D::atol(), Domain1D::nComponents(), Domain1D::nPoints(), and Domain1D::rtol().

Referenced by MultiNewton::norm2().

static doublereal Cantera::eps ( )

static

Return the square root of machine precision.

Definition at line 31 of file refine.cpp.

References eps().

Referenced by eps(), TransportFactory::fitProperties(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), MultiTransport::setOptions_GMRES(), and StFlow::updateTransport().

void importSolution	(	size_t	points,
		doublereal *	oldSoln,
		IdealGasPhase &	oldmech,
		size_t	size_new,
		doublereal *	newSoln,
		IdealGasPhase &	newmech
	)

Import a previous solution to use as an initial estimate.

The previous solution may have been computed using a different reaction mechanism. Species in the old and new mechanisms are matched by name, and any species in the new mechanism that were not in the old one are set to zero. The new solution is created with the same number of grid points as in the old solution.

Definition at line 32 of file StFlow.cpp.

References Phase::getMassFractions(), int2str(), npos, Phase::nSpecies(), Phase::setMassFractions(), Phase::speciesIndex(), and Phase::speciesName().

static int Cantera::interp_est ( std::string  estString )

static

Utility function to assign an integer value from a string for the ElectrolyteSpeciesType field.

Parameters

estString

input string that will be interpreted

Definition at line 962 of file DebyeHuckel.cpp.

References cEST_solvent, and lowercase().

Referenced by DebyeHuckel::initThermoXML(), and HMWSoln::initThermoXML().

double LookupWtElements

(

const std::string &

ename

)

Function to look up an atomic weight This function looks up the argument string in the database above and returns the associated molecular weight.

The data are from the periodic table.

Note: The idea behind this function is to provide a unified source for the element atomic weights. This helps to ensure that mass is conserved.

Parameters

ename

String, Only the first 3 characters are significant

Returns

The atomic weight of the element

Exceptions

CanteraError

If a match is not found, throws a CanteraError

Definition at line 177 of file Elements.cpp.

References aWTable.

Referenced by Phase::addElement(), and Phase::addUniqueElement().

static double Cantera::factorOverlap ( const std::vector< std::string > &  elnamesVN, const std::vector< double > &  elemVectorN, const size_t  nElementsN, const std::vector< std::string > &  elnamesVI, const std::vector< double > &  elemVectorI, const size_t  nElementsI  )

static

Return the factor overlap.

Parameters

elnamesVN
elemVectorN
nElementsN
elnamesVI
elemVectorI
nElementsI

Definition at line 1158 of file IonsFromNeutralVPSSTP.cpp.

References ckr::min().

Referenced by IonsFromNeutralVPSSTP::initThermoXML().

static void Cantera::getSpeciesThermoTypes ( std::vector< XML_Node * > &  spDataNodeList, int &  has_nasa, int &  has_shomate, int &  has_simple, int &  has_other  )

static

Examine the types of species thermo parameterizations, and return a flag indicating the type of reference state thermo manager that will be needed in order to evaluate them all.

Parameters

spDataNodeList	This vector contains a list of species XML nodes that will be in the phase
has_nasa	Return int that indicates whether the phase has a NASA polynomial form for one of its species
has_shomate	Return int that indicates whether the phase has a SHOMATE polynomial form for one of its species
has_simple	Return int that indicates whether the phase has a SIMPLE polynomial form for one of its species
has_other	Return int that indicates whether the phase has a form for one of its species that is not one of the ones listed above.

Todo:

Make sure that spDadta_node is species Data XML node by checking its name is speciesData

Definition at line 54 of file SpeciesThermoFactory.cpp.

References XML_Node::attrib(), XML_Node::child(), and XML_Node::hasChild().

Referenced by SpeciesThermoFactory::newSpeciesThermo(), and SpeciesThermoFactory::newSpeciesThermoOpt().

static void Cantera::installNasaThermoFromXML ( std::string  speciesName, SpeciesThermo &  sp, size_t  k, const XML_Node *  f0ptr, const XML_Node *  f1ptr  )

static

Install a NASA polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.

This is called by method installThermoForSpecies if a NASA block is found in the XML input.

Parameters

speciesName	String name of the species
sp	SpeciesThermo object that will receive the nasa polynomial object
k	Species index within the phase
f0ptr	Ptr to the first XML_Node for the first NASA polynomial
f1ptr	Ptr to the first XML_Node for the first NASA polynomial

Definition at line 300 of file SpeciesThermoFactory.cpp.

References XML_Node::child(), ctml::fpValue(), ctml::getFloatArray(), XML_Node::hasAttrib(), SpeciesThermo::install(), NASA, and OneAtm.

Referenced by SpeciesThermoFactory::installThermoForSpecies().

static doublereal Cantera::LookupGe ( const std::string &  elemName, ThermoPhase *  th_ptr  )

static

Look up the elemental reference state entropies.

Parameters

elemName	String name of the element
th_ptr	Pointer to the thermophase.

Definition at line 381 of file SpeciesThermoFactory.cpp.

References Phase::elementIndex(), ENTROPY298_UNKNOWN, Phase::entropyElement298(), and npos.

Referenced by convertDGFormation().

static doublereal Cantera::convertDGFormation ( size_t  k, ThermoPhase *  th_ptr  )

static

Convert delta G formulation.

Calculates the sum of the elemental reference state entropies

Parameters

k	species index
th_ptr	Pointer to the ThermoPhase

Definition at line 403 of file SpeciesThermoFactory.cpp.

References Phase::elementName(), LookupGe(), Phase::nAtoms(), and Phase::nElements().

Referenced by installMinEQ3asShomateThermoFromXML().

static void Cantera::installMinEQ3asShomateThermoFromXML ( std::string  speciesName, ThermoPhase *  th_ptr, SpeciesThermo &  sp, size_t  k, const XML_Node *  MinEQ3node  )

static

Install a NASA96 polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.

This is called by method installThermoForSpecies if a MinEQ3node block is found in the XML input.

Parameters

speciesName	String name of the species
th_ptr	Pointer to the ThermoPhase object
sp	SpeciesThermo object that will receive the nasa polynomial object
k	Species index within the phase
MinEQ3node	Ptr to the first XML_Node for the first MinEQ3 parameterization

Definition at line 436 of file SpeciesThermoFactory.cpp.

References convertDGFormation(), fp2str(), ctml::getFloatDefaultUnits(), SpeciesThermo::install(), SHOMATE, and strSItoDbl().

Referenced by SpeciesThermoFactory::installThermoForSpecies().

static void Cantera::installShomateThermoFromXML ( std::string  speciesName, SpeciesThermo &  sp, size_t  k, const XML_Node *  f0ptr, const XML_Node *  f1ptr  )

static

Install a Shomate polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.

This is called by method installThermoForSpecies if a Shomate block is found in the XML input.

Parameters

speciesName	String name of the species
sp	SpeciesThermo object that will receive the nasa polynomial object
k	Species index within the phase
f0ptr	Ptr to the first XML_Node for the first NASA polynomial
f1ptr	Ptr to the first XML_Node for the first NASA polynomial

Definition at line 523 of file SpeciesThermoFactory.cpp.

References XML_Node::child(), ctml::fpValue(), ctml::getFloatArray(), XML_Node::hasAttrib(), SpeciesThermo::install(), OneAtm, and SHOMATE.

Referenced by SpeciesThermoFactory::installThermoForSpecies().

static void Cantera::installSimpleThermoFromXML ( std::string  speciesName, SpeciesThermo &  sp, size_t  k, const XML_Node &  f  )

static

Install a Simple thermodynamic property parameterization for species k into a SpeciesThermo instance.

This is called by method installThermoForSpecies if a SimpleThermo block is found

Parameters

speciesName	String name of the species
sp	SpeciesThermo object that will receive the nasa polynomial object
k	Species index within the phase
f	XML_Node for the SimpleThermo block

Definition at line 589 of file SpeciesThermoFactory.cpp.

References ctml::fpValue(), ctml::getFloat(), SpeciesThermo::install(), OneAtm, and SIMPLE.

Referenced by SpeciesThermoFactory::installThermoForSpecies().

static void Cantera::installNasa9ThermoFromXML ( std::string  speciesName, SpeciesThermo &  sp, size_t  k, const std::vector< XML_Node * > &  tp  )

static

Install a NASA9 polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.

This is called by method installThermoForSpecies if a NASA9 block is found in the XML input.

Parameters

speciesName	String name of the species
sp	SpeciesThermo object that will receive the nasa polynomial object
k	Species index within the phase
tp	Vector of XML Nodes that make up the parameterization

Definition at line 619 of file SpeciesThermoFactory.cpp.

References XML_Node::child(), DATA_PTR, ctml::fpValue(), ctml::getFloatArray(), XML_Node::hasChild(), SpeciesThermo::install_STIT(), XML_Node::name(), and OneAtm.

Referenced by SpeciesThermoFactory::installThermoForSpecies().

static void Cantera::installAdsorbateThermoFromXML ( std::string  speciesName, SpeciesThermo &  sp, size_t  k, const XML_Node &  f  )

static

Install a Adsorbate polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.

This is called by method installThermoForSpecies if a Adsorbate block is found in the XML input.

Parameters

speciesName	String name of the species
sp	SpeciesThermo object that will receive the nasa polynomial object
k	Species index within the phase
f	XML Node that contains the parameterization

Definition at line 679 of file SpeciesThermoFactory.cpp.

References ADSORBATE, XML_Node::child(), ctml::fpValue(), ctml::getFloat(), ctml::getFloatArray(), XML_Node::hasAttrib(), XML_Node::hasChild(), and OneAtm.

Referenced by SpeciesThermoFactory::installThermoForSpecies().

SpeciesThermo * newSpeciesThermoMgr	(	int	type,
		SpeciesThermoFactory *	f = 0
	)

Create a new species thermo manager instance, by specifying the type and (optionally) a pointer to the factory to use to create it.

This utility program will look through species nodes. It will discover what each species needs for its species property managers. Then, it will malloc and return the proper species property manager to use.

These functions allow using a different factory class that derives from SpeciesThermoFactory.

Parameters

type	Species thermo type.
f	Pointer to a SpeciesThermoFactory. optional parameter. Defaults to NULL.

Definition at line 861 of file SpeciesThermoFactory.cpp.

References SpeciesThermoFactory::newSpeciesThermo().

Referenced by importPhase(), and VPSSMgrFactory::newVPSSMgr().

SpeciesThermo * newSpeciesThermoMgr	(	std::string &	stype,
		SpeciesThermoFactory *	f = 0
	)

Create a new species thermo manager instance, by specifying the type and (optionally) a pointer to the factory to use to create it.

This utility program is a basic factory operation for spawning a new species reference-state thermo manager

These functions allows for using a different factory class that derives from SpeciesThermoFactory. However, no applications of this have been done yet.

Parameters

stype	String specifying the species thermo type
f	Pointer to a SpeciesThermoFactory. optional parameter. Defaults to NULL.

Definition at line 884 of file SpeciesThermoFactory.cpp.

References SpeciesThermoFactory::newSpeciesThermoManager().

SpeciesThermo * newSpeciesThermoMgr	(	std::vector< XML_Node * >	spDataNodeList,
		SpeciesThermoFactory *	f = 0,
		bool	opt = false
	)

Function to return SpeciesThermo manager.

This utility program will look through species nodes. It will discover what each species needs for its species property managers. Then, it will malloc and return the proper species reference state manager to use.

These functions allow using a different factory class that derives from SpeciesThermoFactory.

Parameters

spDataNodeList	This vector contains a list of species XML nodes that will be in the phase
f	Pointer to a SpeciesThermoFactory. optional parameter. Defaults to NULL.
opt	Boolean defaults to false.

Definition at line 910 of file SpeciesThermoFactory.cpp.

References SpeciesThermoFactory::newSpeciesThermo(), and SpeciesThermoFactory::newSpeciesThermoOpt().

static void Cantera::formSpeciesXMLNodeList ( std::vector< XML_Node * > &  spDataNodeList, std::vector< std::string > &  spNamesList, std::vector< int > &  spRuleList, const std::vector< XML_Node * >  spArray_names, const std::vector< XML_Node * >  spArray_dbases, const vector_int  sprule  )

static

Gather a vector of pointers to XML_Nodes for a phase.

Parameters

spDataNodeList	Output vector of pointer to XML_Nodes which contain the species XML_Nodes for the species in the current phase.
spNamesList	Output Vector of strings, which contain the names of the species in the phase
spRuleList	Output Vector of ints, which contain the value of sprule for each species in the phase
spArray_names	Vector of pointers to the XML_Nodes which contains the names of the species in the phase
spArray_dbases	Input vector of pointers to species data bases. We search each data base for the required species names
sprule	Input vector of sprule values

Definition at line 302 of file ThermoFactory.cpp.

References XML_Node::findByAttr(), XML_Node::getChildren(), and ctml::getStringArray().

Referenced by importPhase().

std::string report	(	const ThermoPhase &	th,
		const bool	show_thermo = true
	)

Format a summary of the mixture state for output.

Parameters

th	ThermoPhase object to create a report about
show_thermo	Boolean indicating whether the thermo functions of the phase should be written out

Returns

Returns a string containing the report

Deprecated:

use "th.report(show_thermo)" instead

Definition at line 1504 of file ThermoPhase.cpp.

References ThermoPhase::report().

Referenced by operator<<().

static void Cantera::getVPSSMgrTypes ( std::vector< XML_Node * > &  spDataNodeList, int &  has_nasa_idealGas, int &  has_nasa_constVol, int &  has_shomate_idealGas, int &  has_shomate_constVol, int &  has_simple_idealGas, int &  has_simple_constVol, int &  has_water, int &  has_tpx, int &  has_hptx, int &  has_other  )

static

Examine the types of species thermo parameterizations, and return a flag indicating the type of parameterization needed by the species.

Parameters

spDataNodeList	Species Data XML node. This node contains a list of species XML nodes underneath it.
has_nasa_idealGas	Boolean indicating that one species has a nasa ideal gas standard state
has_nasa_constVol	Boolean indicating that one species has a nasa ideal solution standard state
has_shomate_idealGas	Boolean indicating that one species has a shomate ideal gas standard state
has_shomate_constVol	Boolean indicating that one species has a shomate ideal solution standard state
has_simple_idealGas	Boolean indicating that one species has a simple ideal gas standard state
has_simple_constVol	Boolean indicating that one species has a simple ideal solution standard state
has_water	Boolean indicating that one species has a water standard state
has_tpx	Boolean indicating that one species has a tpx standard state
has_hptx	Boolean indicating that one species has a htpx standard state
has_other	Boolean indicating that one species has different standard state than the ones listed above

Todo:

Make sure that spDadta_node is species Data XML node by checking its name is speciesData

Definition at line 71 of file VPSSMgrFactory.cpp.

References XML_Node::attrib(), XML_Node::child(), and XML_Node::hasChild().

Referenced by VPSSMgrFactory::newVPSSMgr().

VPSSMgr * newVPSSMgr	(	VPSSMgr_enumType	type,
		VPStandardStateTP *	vp_ptr,
		VPSSMgrFactory *	f = 0
	)

Create a new species thermo manager instance, by specifying the type and (optionally) a pointer to the factory to use to create it.

This utility program will look through species nodes. It will discover what each species needs for its species property managers. Then, it will malloc and return the proper species property manager to use.

These functions allow using a different factory class that derives from SpeciesThermoFactory.

Parameters

type	Species thermo type.
vp_ptr	Variable pressure standard state ThermoPhase object that will be the owner.
f	Pointer to a SpeciesThermoFactory. optional parameter. Defaults to NULL.

Definition at line 364 of file VPSSMgrFactory.cpp.

References VPSSMgrFactory::newVPSSMgr().

Referenced by importPhase(), and VPSSMgrFactory::newVPSSMgr().

VPSSMgr * newVPSSMgr	(	VPStandardStateTP *	vp_ptr,
		XML_Node *	phaseNode_ptr,
		std::vector< XML_Node * > &	spDataNodeList,
		VPSSMgrFactory *	f = 0
	)

Function to return VPSSMgr manager.

This utility program will look through species nodes. It will discover what each species needs for its species property managers. Then, it will alloc and return the proper species property manager to use.

These functions allow using a different factory class that derives from SpeciesThermoFactory.

Parameters

vp_ptr	Variable pressure standard state ThermoPhase object that will be the owner.
phaseNode_ptr	Pointer to the ThermoPhase phase XML Node
spDataNodeList	This vector contains a list of species XML nodes that will be in the phase
f	Pointer to a SpeciesThermoFactory. optional parameter. Defaults to NULL.

Definition at line 375 of file VPSSMgrFactory.cpp.

References VPSSMgrFactory::newVPSSMgr().

static void Cantera::getArrhenius ( const XML_Node &  node, doublereal &  A, doublereal &  b, doublereal &  E  )

static

getArrhenius() parses the xml element called Arrhenius.

The Arrhenius expression is

\[ k = A T^(b) exp (-E_a / RT) \]

Parameters

node	XML_Node to be read
A	Output pre-exponential factor. The units are variable.
b	output temperature power
E	Output activation energy in units of Kelvin

Definition at line 41 of file LTPspecies.cpp.

References GasConstant, and ctml::getFloat().

doublereal Cantera::Frot ( doublereal  tr, doublereal  sqtr  )

inline

The Parker temperature correction to the rotational collision number.

Parameters

tr	Reduced temperature \( \epsilon/kT \)
sqtr	square root of tr.

Definition at line 48 of file MultiTransport.cpp.

References Pi, and SqrtPi.

Referenced by MultiTransport::initGas(), and MultiTransport::updateThermal_T().

Transport * newTransportMgr	(	std::string	transportModel = "",
		thermo_t *	thermo = 0,
		int	loglevel = 0,
		TransportFactory *	f = 0
	)

Create a new transport manager instance.

Parameters

transportModel	String identifying the transport model to be instantiated, defaults to the empty string
thermo	ThermoPhase object associated with the phase, defaults to null pointer
loglevel	int containing the Loglevel, defaults to zero
f	ptr to the TransportFactory object if it's been malloced.

Definition at line 1491 of file TransportFactory.cpp.

References TransportFactory::factory(), and TransportFactory::newTransport().

Transport * newDefaultTransportMgr	(	thermo_t *	thermo,
		int	loglevel = 0,
		TransportFactory *	f = 0
	)

Create a new transport manager instance.

Parameters

thermo	ThermoPhase object associated with the phase, defaults to null pointer
loglevel	int containing the Loglevel, defaults to zero
f	ptr to the TransportFactory object if it's been malloced.

Returns

Returns a transport manager for the phase

Definition at line 1514 of file TransportFactory.cpp.

References TransportFactory::factory(), and TransportFactory::newTransport().

std::ostream& Cantera::operator<< ( std::ostream &  s, const Array2D &  m  )

inline

Output the current contents of the Array2D object.

Example of usage: s << m << endl;

Parameters

s	Reference to the ostream to write to
m	Object of type Array2D that you are querying

Returns

Returns a reference to the ostream.

Definition at line 400 of file Array.h.

References Array2D::nColumns(), and Array2D::nRows().

void Cantera::operator*= ( Array2D &  m, doublereal  a  )

inline

Overload the times equals operator for multiplication of a matrix and a scalar.

Scaled every element of the matrix by the scalar input

Parameters

m	Matrix
a	scalar

Definition at line 422 of file Array.h.

References Array2D::begin(), Array2D::end(), and scale().

void Cantera::operator+= ( Array2D &  x, const Array2D &  y  )

inline

Overload the plus equals operator for addition of one matrix with another.

Adds each element of the second matrix into the first matrix

Parameters

x	First matrix
y	Second matrix, which is a const

Definition at line 436 of file Array.h.

References Array2D::begin(), Array2D::end(), and sum_each().

doublereal Cantera::dot4 ( const V &  x, const V &  y  )

inline

Templated Inner product of two vectors of length 4.

If either x or y has length greater than 4, only the first 4 elements will be used.

Parameters

x	first reference to the templated class V
y	second reference to the templated class V

Returns

This class returns a hard-coded type, doublereal.

Definition at line 68 of file utilities.h.

Referenced by MixTransport::updateCond_T(), AqueousTransport::updateCond_T(), GasTransport::updateDiff_T(), AqueousTransport::updateDiff_T(), GasTransport::updateSpeciesViscosities(), and AqueousTransport::updateSpeciesViscosities().

doublereal Cantera::dot5 ( const V &  x, const V &  y  )

inline

Templated Inner product of two vectors of length 5.

If either x or y has length greater than 4, only the first 4 elements will be used.

Parameters

x	first reference to the templated class V
y	second reference to the templated class V

Returns

This class returns a hard-coded type, doublereal.

Definition at line 86 of file utilities.h.

Referenced by MixTransport::updateCond_T(), AqueousTransport::updateCond_T(), GasTransport::updateDiff_T(), AqueousTransport::updateDiff_T(), GasTransport::updateSpeciesViscosities(), and AqueousTransport::updateSpeciesViscosities().

doublereal Cantera::dot6 ( const V &  x, const V &  y  )

inline

Templated Inner product of two vectors of length 6.

If either x or y has length greater than 4, only the first 4 elements will be used.

Parameters

x	first reference to the templated class V
y	second reference to the templated class V

Returns

This class returns a hard-coded type, doublereal.

Definition at line 104 of file utilities.h.

doublereal Cantera::dot ( InputIter  x_begin, InputIter  x_end, InputIter2  y_begin  )

inline

Function that calculates a templated inner product.

This inner product is templated twice. The output variable is hard coded to return a doublereal.

template<class InputIter, class InputIter2>

double x[8], y[8];
doublereal dsum = dot<double *,double *>(x, &x+7, y);

Parameters

x_begin	Iterator pointing to the beginning, belonging to the iterator class InputIter.
x_end	Iterator pointing to the end, belonging to the iterator class InputIter.
y_begin	Iterator pointing to the beginning of y, belonging to the iterator class InputIter2.

Returns

The return is hard-coded to return a double.

Definition at line 132 of file utilities.h.

Referenced by IdealSolnGasVPSS::calcDensity(), RedlichKwongMFTP::calcDensity(), IdealSolidSolnPhase::calcDensity(), ChemEquil::equilibrate(), Phase::mean_Y(), and Phase::setMoleFractions_NoNorm().

void Cantera::scale ( InputIter  begin, InputIter  end, OutputIter  out, S  scale_factor  )

inline

Multiply elements of an array by a scale factor.

vector_fp in(8, 1.0), out(8);
scale(in.begin(), in.end(), out.begin(), factor);

Parameters

begin	Iterator pointing to the beginning, belonging to the iterator class InputIter.
end	Iterator pointing to the end, belonging to the iterator class InputIter.
out	Iterator pointing to the beginning of out, belonging to the iterator class OutputIter. This is the output variable for this routine.
scale_factor	input scale factor belonging to the class S.

Definition at line 155 of file utilities.h.

Referenced by ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), Phase::getConcentrations(), SurfPhase::getCp_R(), SurfPhase::getEnthalpy_RT(), SurfPhase::getEntropy_R(), VPSSMgr_General::getGibbs_ref(), VPSSMgr::getGibbs_ref(), MixtureFugacityTP::getGibbs_ref(), IdealGasPhase::getGibbs_ref(), SurfPhase::getGibbs_RT(), DustyGasTransport::getMolarFluxes(), Phase::getMoleFractions(), IdealSolnGasVPSS::getPartialMolarCp(), RedlichKwongMFTP::getPartialMolarCp(), IdealGasPhase::getPartialMolarCp(), IdealSolnGasVPSS::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEnthalpies(), IdealGasPhase::getPartialMolarEnthalpies(), IdealSolidSolnPhase::getPartialMolarEnthalpies(), LatticePhase::getPartialMolarEnthalpies(), IdealSolnGasVPSS::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarEntropies(), IdealGasPhase::getPartialMolarEntropies(), IdealSolnGasVPSS::getPartialMolarIntEnergies(), RedlichKwongMFTP::getPartialMolarIntEnergies(), ConstDensityThermo::getPureGibbs(), MixtureFugacityTP::getPureGibbs(), IdealGasPhase::getPureGibbs(), VPSSMgr::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), LatticePhase::getStandardChemPotentials(), operator*=(), scale(), and Phase::setMassFractions().

void Cantera::increment_scale ( InputIter  begin, InputIter  end, OutputIter  out, S  scale_factor  )

inline

Multiply elements of an array, y, by a scale factor, f and add the result to an existing array, x. This is essentially a templated daxpy_ operation.

The template arguments are: template<class InputIter, class OutputIter, class S>

Simple Code Example of the functionality;

double x[10], y[10], f;
for (i = 0; i < n; i++) {
  y[i] += f * x[i]
}

Example of the function call to implement the simple code example

double x[10], y[10], f;
increment_scale(x, x+10, y, f);

It is templated with three parameters. The first template is the iterator, InputIter, which controls access to y[]. The second template is the iterator OutputIter, which controls access to y[]. The third iterator is S, which is f.

Parameters

begin	InputIter Iterator for beginning of y[]
end	inputIter Iterator for end of y[]
out	OutputIter Iterator for beginning of x[]
scale_factor	Scale Factor to multiply y[i] by

Definition at line 193 of file utilities.h.

void Cantera::multiply_each ( OutputIter  x_begin, OutputIter  x_end, InputIter  y_begin  )

inline

Multiply each entry in x by the corresponding entry in y.

The template arguments are: template<class InputIter, class OutputIter>

Simple code Equivalent:

double x[10], y[10]
for (n = 0; n < 10; n++) {
  x[n] *= y[n];
}

Example of function call usage to implement the simple code example:

double x[10], y[10]
multiply_each(x, x+10, y);

Parameters

x_begin	Iterator pointing to the beginning of the vector x, belonging to the iterator class InputIter.
x_end	Iterator pointing to the end of the vector x, belonging to the iterator class InputIter. The difference between end and begin determines the loop length
y_begin	Iterator pointing to the beginning of the vector y, belonging to the iterator class outputIter.

Definition at line 228 of file utilities.h.

Referenced by AqueousKinetics::getFwdRateConstants(), GasKinetics::getFwdRateConstants(), InterfaceKinetics::getFwdRateConstants(), InterfaceKinetics::getRevRateConstants(), and InterfaceKinetics::updateROP().

void Cantera::resize_each ( int  m, InputIter  begin, InputIter  end  )

inline

Invoke method 'resize' with argument m for a sequence of objects (templated version)

The template arguments are: template<class InputIter>

Simple code Equivalent:

vector<vector<double> *> VV;
for (n = 0; n < 20; n++) {
  vector<double> *vp = VV[n];
  vp->resize(m);
}

Example of function call usage to implement the simple code example:

vector<vector<double> *> VV;
resize_each(m, &VV[0], &VV[20]);

Parameters

m	Integer specifying the size that each object should be resized to.
begin	Iterator pointing to the beginning of the sequence of object, belonging to the iterator class InputIter.
end	Iterator pointing to the end of the sequence of objects, belonging to the iterator class InputIter. The difference between end and begin determines the loop length

Note

This is currently unused.

Definition at line 264 of file utilities.h.

doublereal Cantera::absmax ( InputIter  begin, InputIter  end  )

inline

The maximum absolute value (templated version)

The template arguments are: template<class InputIter>

Simple code Equivalent:

double x[10] amax = 0.0;
for (int n = 0; n < 10; n++) {
 if (fabs(x[n]) > amax) amax = fabs(x[10]);
}
return amax;

Example of function call usage to implement the simple code example:

double x[10]
double amax = absmax(x, x+10);

Parameters

begin	Iterator pointing to the beginning of the x vector, belonging to the iterator class InputIter.
end	Iterator pointing to the end of the x vector, belonging to the iterator class InputIter. The difference between end and begin determines the loop length

Definition at line 296 of file utilities.h.

References amax().

void Cantera::normalize ( InputIter  begin, InputIter  end, OutputIter  out  )

inline

Normalize the values in a sequence, such that they sum to 1.0 (templated version)

The template arguments are: template<class InputIter, class OutputIter>

Simple Equivalent:

double x[10], y[10], sum = 0.0;
for (int n = 0; n < 10; n++) {
 sum += x[10];
}
for (int n = 0; n < 10; n++) {
 y[n] = x[n]/sum;
}

Example of function call usage:

double x[10], y[10];
normalize(x, x+10, y);

Parameters

begin	Iterator pointing to the beginning of the x vector, belonging to the iterator class InputIter.
end	Iterator pointing to the end of the x vector, belonging to the iterator class InputIter. The difference between end and begin determines the loop length
out	Iterator pointing to the beginning of the output vector, belonging to the iterator class OutputIter.

Definition at line 335 of file utilities.h.

void Cantera::divide_each ( OutputIter  x_begin, OutputIter  x_end, InputIter  y_begin  )

inline

Templated divide of each element of x by the corresponding element of y.

The template arguments are: template<class InputIter, class OutputIter>

Simple Equivalent:

double x[10], y[10];
for (n = 0; n < 10; n++) {
  x[n] /= y[n];
}

Example of code usage:

double x[10], y[10];
divide_each(x, x+10, y);

Parameters

x_begin	Iterator pointing to the beginning of the x vector, belonging to the iterator class OutputIter.
x_end	Iterator pointing to the end of the x vector, belonging to the iterator class OutputIter. The difference between end and begin determines the number of inner iterations.
y_begin	Iterator pointing to the beginning of the yvector, belonging to the iterator class InputIter.

Definition at line 370 of file utilities.h.

Referenced by DustyGasTransport::getMolarFluxes().

void Cantera::sum_each ( OutputIter  x_begin, OutputIter  x_end, InputIter  y_begin  )

inline

Increment each entry in x by the corresponding entry in y.

The template arguments are: template<class InputIter, class OutputIter>

Parameters

x_begin	Iterator pointing to the beginning of the x vector, belonging to the iterator class OutputIter.
x_end	Iterator pointing to the end of the x vector, belonging to the iterator class OutputIter. The difference between end and begin determines the number of inner iterations.
y_begin	Iterator pointing to the beginning of the yvector, belonging to the iterator class InputIter.

Definition at line 391 of file utilities.h.

Referenced by operator+=().

void Cantera::scatter_copy ( InputIter  begin, InputIter  end, OutputIter  result, IndexIter  index  )

inline

Copies a contiguous range in a sequence to indexed positions in another sequence.

The template arguments are: template<class InputIter, class OutputIter, class IndexIter>

Example:

vector<double> x(3), y(20), ;
vector<int> index(3);
index[0] = 9;
index[1] = 2;
index[3] = 16;
scatter_copy(x.begin(), x.end(), y.begin(), index.begin());

This routine is templated 3 times. InputIter is an iterator for the source vector OutputIter is an iterator for the destination vector IndexIter is an iterator for the index into the destination vector.

Parameters

begin	Iterator pointing to the beginning of the source vector, belonging to the iterator class InputIter.
end	Iterator pointing to the end of the source vector, belonging to the iterator class InputIter. The difference between end and begin determines the number of inner iterations.
result	Iterator pointing to the beginning of the output vector, belonging to the iterator class outputIter.
index	Iterator pointing to the beginning of the index vector, belonging to the iterator class IndexIter.

Definition at line 431 of file utilities.h.

void Cantera::scatter_mult ( InputIter  mult_begin, InputIter  mult_end, RandAccessIter  data, IndexIter  index  )

inline

Multiply selected elements in an array by a contiguous sequence of multipliers.

The template arguments are: template<class InputIter, class RandAccessIter, class IndexIter>

Example:

double multipliers[] = {8.9, -2.0, 5.6};
int index[] = {7, 4, 13};
vector_fp data(20);
...
// Multiply elements 7, 4, and 13 in data by multipliers[0], multipliers[1],and multipliers[2],
// respectively
scatter_mult(multipliers, multipliers + 3, data.begin(), index);

Parameters

mult_begin	Iterator pointing to the beginning of the multiplier vector, belonging to the iterator class InputIter.
mult_end	Iterator pointing to the end of the multiplier vector, belonging to the iterator class InputIter. The difference between end and begin determines the number of inner iterations.
data	Iterator pointing to the beginning of the output vector, belonging to the iterator class RandAccessIter, that will be selectively multiplied.
index	Iterator pointing to the beginning of the index vector, belonging to the iterator class IndexIter.

Definition at line 467 of file utilities.h.

void Cantera::scatter_divide ( InputIter  begin, InputIter  end, OutputIter  result, IndexIter  index  )

inline

Divide selected elements in an array by a contiguous sequence of divisors.

The template arguments are: template<class InputIter, class OutputIter, class IndexIter>

Example:

double divisors[] = {8.9, -2.0, 5.6};
int index[] = {7, 4, 13};
vector_fp data(20);
...
// divide elements 7, 4, and 13 in data by divisors[7] divisors[4], and divisors[13]
// respectively
scatter_divide(divisors, divisors + 3, data.begin(), index);

Parameters

begin	Iterator pointing to the beginning of the source vector, belonging to the iterator class InputIter.
end	Iterator pointing to the end of the source vector, belonging to the iterator class InputIter. The difference between end and begin determines the number of inner iterations.
result	Iterator pointing to the beginning of the output vector, belonging to the iterator class outputIter.
index	Iterator pointing to the beginning of the index vector, belonging to the iterator class IndexIter.

Definition at line 502 of file utilities.h.

doublereal Cantera::sum_xlogx ( InputIter  begin, InputIter  end  )

inline

Compute

\[ \sum_k x_k \log x_k. \]

.

The template arguments are: template<class InputIter>

A small number (1.0E-20) is added before taking the log. This templated class does the indicated sun. The template must be an iterator.

Parameters

begin	Iterator pointing to the beginning, belonging to the iterator class InputIter.
end	Iterator pointing to the end, belonging to the iterator class InputIter.

Returns

The return from this class is a double.

Definition at line 525 of file utilities.h.

References Tiny.

Referenced by Phase::sum_xlogx().

doublereal Cantera::sum_xlogQ ( InputIter1  begin, InputIter1  end, InputIter2  Q_begin  )

inline

Compute

\[ \sum_k x_k \log Q_k. \]

.

The template arguments are: template<class InputIter1, class InputIter2>

This class is templated twice. The first template, InputIter1 is the iterator that points to $x_k$. The second iterator InputIter2, point to $Q_k$. A small number (1.0E-20) is added before taking the log.

Parameters

begin	Iterator pointing to the beginning, belonging to the iterator class InputIter1.
end	Iterator pointing to the end, belonging to the iterator class InputIter1.
Q_begin	Iterator pointing to the beginning of Q_k, belonging to the iterator class InputIter2.

Returns

The return from this class is hard coded to a doublereal.

Definition at line 553 of file utilities.h.

References Tiny.

Referenced by Phase::sum_xlogQ().

void Cantera::scale ( int  N, double  alpha, OutputIter  x  )

inline

Scale a templated vector by a constant factor.

The template arguments are: template<class OutputIter>

This function is essentially a wrapper around the stl function scale(). The function is has one template parameter, OutputIter. OutputIter is a templated iterator that points to the vector to be scaled.

Parameters

N	Length of the vector
alpha	scale factor - double
x	Templated Iterator to the start of the vector to be scaled.

Definition at line 578 of file utilities.h.

References scale().

R Cantera::poly6	(	D	x,
		R *	c
	)

Templated evaluation of a polynomial of order 6.

Parameters

x	Value of the independent variable - First template parameter
c	Pointer to the polynomial - Second template parameter

Definition at line 590 of file utilities.h.

Referenced by MultiTransport::updateThermal_T().

R Cantera::poly8	(	D	x,
		R *	c
	)

Templated evaluation of a polynomial of order 8.

Parameters

x	Value of the independent variable - First template parameter
c	Pointer to the polynomial - Second template parameter

Definition at line 602 of file utilities.h.

Referenced by MultiTransport::updateThermal_T().

R Cantera::poly10	(	D	x,
		R *	c
	)

Templated evaluation of a polynomial of order 10.

Parameters

x	Value of the independent variable - First template parameter
c	Pointer to the polynomial - Second template parameter

Definition at line 614 of file utilities.h.

R Cantera::poly5	(	D	x,
		R *	c
	)

Templated evaluation of a polynomial of order 5.

Parameters

x	Value of the independent variable - First template parameter
c	Pointer to the polynomial - Second template parameter

Definition at line 627 of file utilities.h.

Referenced by MMCollisionInt::astar(), MMCollisionInt::bstar(), MMCollisionInt::cstar(), MMCollisionInt::fit(), MMCollisionInt::fit_omega22(), and MMCollisionInt::omega22().

R Cantera::poly4	(	D	x,
		R *	c
	)

Evaluates a polynomial of order 4.

Parameters

x	Value of the independent variable.
c	Pointer to the polynomial coefficient array.

Definition at line 639 of file utilities.h.

Referenced by NasaThermo::checkContinuity(), and TransportFactory::fitProperties().

R Cantera::poly3	(	D	x,
		R *	c
	)

Templated evaluation of a polynomial of order 3.

Parameters

x	Value of the independent variable - First template parameter
c	Pointer to the polynomial - Second template parameter

Definition at line 651 of file utilities.h.

Referenced by TransportFactory::fitProperties().

void Cantera::deepStdVectorPointerCopy	(	const std::vector< D * > &	fromVec,
		std::vector< D * > &	toVec
	)

Templated deep copy of a std vector of pointers.

Performs a deep copy of a std vectors of pointers to an object. This template assumes that that the templated object has a functioning copy constructor. It also assumes that pointers are zero when they are not malloced.

Parameters

fromVec	Vector of pointers to a templated class. This will be deep-copied to the other vector
toVec	Vector of pointers to a templated class. This will be overwritten and on return will be a copy of the fromVec

Definition at line 668 of file utilities.h.

void Cantera::copyn ( size_t  n, const T &  x, T &  y  )

inline

Templated function that copies the first n entries from x to y.

The templated type is the type of x and y

Parameters

n	Number of elements to copy from x to y
x	The object x, of templated type const T&
y	The object y, of templated type T&

Definition at line 35 of file vec_functions.h.

void Cantera::divide_each ( T &  x, const T &  y  )

inline

Divide each element of x by the corresponding element of y.

This function replaces x[n] by x[n]/y[n], for 0 <= n < x.size()

Parameters

x	Numerator object of the division operation with template type T At the end of the calculation, it contains the result.
y	Denominator object of the division template type T

Definition at line 49 of file vec_functions.h.

void Cantera::multiply_each ( T &  x, const T &  y  )

inline

Multiply each element of x by the corresponding element of y.

This function replaces x[n] by x[n]*y[n], for 0 <= n < x.size() This is a templated function with just one template type.

Parameters

x	First object of the multiplication with template type T At the end of the calculation, it contains the result.
y	Second object of the multiplication with template type T

Definition at line 66 of file vec_functions.h.

void Cantera::scale ( T &  x, S  scale_factor  )

inline

Multiply each element of x by scale_factor.

This function replaces x[n] by x[n]*scale_factor, for 0 <= n < x.size()

Parameters

x	First object of the multiplication with template type T At the end of the calculation, it contains the result.
scale_factor	scale factor with template type S

Definition at line 81 of file vec_functions.h.

References scale().

doublereal Cantera::dot_product ( const T &  x, const T &  y  )

inline

Return the templated dot product of two objects.

Returns the sum of x[n]*y[n], for 0 <= n < x.size().

Parameters

x	First object of the dot product with template type T At the end of the calculation, it contains the result.
y	Second object of the dot product with template type T

Definition at line 95 of file vec_functions.h.

doublereal Cantera::dot_ratio ( const T &  x, const T &  y  )

inline

Returns the templated dot ratio of two objects.

Returns the sum of x[n]/y[n], for 0 <= n < x.size().

Parameters

x	First object of the dot product with template type T At the end of the calculation, it contains the result.
y	Second object of the dot product with template type T

Definition at line 109 of file vec_functions.h.

References _dot_ratio().

void Cantera::add_each ( T &  x, const T &  y  )

inline

Returns a templated addition operation of two objects.

Replaces x[n] by x[n] + y[n] for 0 <= n < x.size()

Parameters

x	First object of the addition with template type T At the end of the calculation, it contains the result.
y	Second object of the addition with template type T

Definition at line 123 of file vec_functions.h.

doublereal Cantera::_dot_ratio ( InputIter  x_begin, InputIter  x_end, InputIter  y_begin, S  start_value  )

inline

Templated dot ratio class.

Calculates the quantity:

S += x[n]/y[n]

The first templated type is the iterator type for x[] and y[]. The second templated type is the type of S.

Parameters

x_begin	InputIter type, indicating the address of the first element of x
x_end	InputIter type, indicating the address of the last element of x
y_begin	InputIter type, indicating the address of the first element of y
start_value	S type, indicating the type of the accumulation result.

Definition at line 149 of file vec_functions.h.

Referenced by dot_ratio().

T Cantera::absmax ( const std::vector< T > &  v )

inline

Finds the entry in a vector with maximum absolute value, and return this value.

Parameters

v	Vector to be queried for maximum value, with template type T

Returns

Returns an object of type T that is the maximum value,

Definition at line 167 of file vec_functions.h.

std::ostream& Cantera::operator<< ( std::ostream &  os, const std::vector< T > &  v  )

inline

Write a vector to a stream.

Definition at line 186 of file vec_functions.h.

std::ostream& Cantera::operator<< ( std::ostream &  s, Cantera::MultiPhase &  x  )

inline

Function to output a MultiPhase description to a stream.

Writes out a description of the contents of each phase of the MultiPhase using the report function.

Parameters

s	ostream
x	Reference to a MultiPhase

Returns

returns a reference to the ostream

Definition at line 741 of file MultiPhase.h.

References Phase::name(), MultiPhase::nPhases(), MultiPhase::phase(), MultiPhase::phaseMoles(), and ThermoPhase::report().

Interface* Cantera::importInterface	(	std::string	infile,
		std::string	id,
		std::vector< Cantera::ThermoPhase * >	phases
	)

Import an instance of class Interface from a specification in an input file.

This is the preferred method to create an Interface instance.

Definition at line 125 of file Interface.h.

Kinetics* Cantera::newKineticsMgr ( XML_Node &  phase, std::vector< ThermoPhase * >  th, KineticsFactory *  f = 0  )

inline

Create a new kinetics manager.

Definition at line 78 of file KineticsFactory.h.

Kinetics* Cantera::newKineticsMgr ( std::string  model, KineticsFactory *  f = 0  )

inline

Create a new kinetics manager.

Definition at line 91 of file KineticsFactory.h.

doublereal Cantera::ct_dtrcon ( const char *  norm, ctlapack::upperlower_t  uplot, const char *  diag, size_t  n, doublereal *  a, size_t  lda, doublereal *  work, int *  iwork, int &  info  )

inline

Parameters

work	Must be dimensioned equal to greater than 3N
iwork	Must be dimensioned equal to or greater than N

Definition at line 414 of file ctlapack.h.

Referenced by SquareMatrix::rcondQR().

doublereal Cantera::hz_to_wnum ( doublereal  freq )

inline

convert from Hz to wavenmbers

Definition at line 66 of file rotor.h.

References lightSpeed.

doublereal Cantera::wnum_to_J ( doublereal  w )

inline

Convert from wavenumbers to Joules.

Definition at line 72 of file rotor.h.

References lightSpeed, and Planck.

Referenced by Rotor::partitionFunction(), and Rotor::relPopulation().

std::ostream& Cantera::operator<< ( std::ostream &  s, Cantera::Crystal &  x  )

inline

Prints out the current internal state of the Crystal ThermoPhase object.

Example of usage: s << x << endl;

Parameters

s	Reference to the ostream to write to
x	Object of type Crystal that you are querying

Returns

Returns a reference to the ostream.

Definition at line 60 of file Crystal.h.

References MultiPhase::nPhases(), MultiPhase::phase(), MultiPhase::phaseMoles(), and report().

Variable Documentation

mutex_t dir_mutex

static

Mutex for input directory access.

Definition at line 42 of file application.cpp.

Referenced by Application::addDataDirectory(), and Application::findInputFile().

mutex_t app_mutex

static

Mutex for creating singletons within the application object.

Definition at line 45 of file application.cpp.

Referenced by Application::ApplicationDestroy(), and Application::Instance().

mutex_t xml_mutex

static

Mutex for controlling access to XML file storage.

Definition at line 48 of file application.cpp.

Referenced by Application::close_XML_File(), and Application::get_XML_File().

mutex_t msg_mutex

static

Mutex for access to string messages.

Definition at line 307 of file application.cpp.

Referenced by Application::ThreadMessages::operator->(), and Application::ThreadMessages::removeThreadMessages().

const doublereal DampFactor = 4

Dampfactor is the factor by which the damping factor is reduced by when a reduction in step length is warranted.

Definition at line 1634 of file BEulerInt.cpp.

Referenced by MultiNewton::dampStep(), and NonlinearSolver::dampStep().

const size_t NDAMP = 10

Number of damping steps that are carried out before the solution is deemed a failure.

Definition at line 1635 of file BEulerInt.cpp.

Referenced by NonlinearSolver::dampDogLeg(), MultiNewton::dampStep(), and NonlinearSolver::dampStep().

const string dashedline

Initial value:

=
    "-----------------------------------------------------------------"

Definition at line 45 of file MultiNewton.cpp.

static struct awData aWTable[]

static

aWTable is a vector containing the atomic weights database.

The size of the table is given by the initial instantiation.

Definition at line 44 of file Elements.cpp.

Referenced by Elements::LookupWtElements(), and LookupWtElements().

double xxSmall = 1.0E-150

static

Small value to be used in cutoff expressions with logs.

Definition at line 32 of file IdealMolalSoln.cpp.

Referenced by MolarityIonicVPSSTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), MixedSolventElectrolyte::getChemPotentials(), PhaseCombo_Interaction::getChemPotentials(), IdealMolalSoln::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), PhaseCombo_Interaction::getdlnActCoeffds(), MolarityIonicVPSSTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKisterVPSSTP::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarEntropies(), PhaseCombo_Interaction::getPartialMolarEntropies(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN_diag(), and PhaseCombo_Interaction::s_update_lnActCoeff().

int ntypes = 23

static

Define the number of ThermoPhase types for use in this factory routine.

Deprecated:

This entire structure could be replaced with a std::map

Definition at line 70 of file ThermoFactory.cpp.

Referenced by eosTypeString(), and ThermoFactory::newThermoPhase().

string _types[]

static

Initial value:

= {"IdealGas", "Incompressible",
                          "Surface", "Edge", "Metal", "StoichSubstance",
                          "PureFluid", "LatticeSolid", "Lattice",
                          "HMW", "IdealSolidSolution", "DebyeHuckel",
                          "IdealMolalSolution", "IdealGasVPSS",
                          "MineralEQ3", "MetalSHEelectrons", "Margules", "PhaseCombo_Interaction",
                          "IonsFromNeutralMolecule", "FixedChemPot", "MolarityIonicVPSSTP",
                          "MixedSolventElectrolyte", "Redlich-Kister"
                         }

Define the string name of the ThermoPhase types that are handled by this factory routine.

Definition at line 73 of file ThermoFactory.cpp.

Referenced by eosTypeString(), and ThermoFactory::newThermoPhase().

int _itypes[]

static

Initial value:

= {cIdealGas, cIncompressible,
                          cSurf, cEdge, cMetal, cStoichSubstance,
                          cPureFluid, cLatticeSolid, cLattice,
                          cHMW, cIdealSolidSolnPhase, cDebyeHuckel,
                          cIdealMolalSoln, cVPSS_IdealGas,
                          cMineralEQ3, cMetalSHEelectrons,
                          cMargulesVPSSTP,  cPhaseCombo_Interaction, cIonsFromNeutral, cFixedChemPot,
                          cMolarityIonicVPSSTP, cMixedSolventElectrolyte, cRedlichKisterVPSSTP
                         }

Define the integer id of the ThermoPhase types that are handled by this factory routine.

Definition at line 84 of file ThermoFactory.cpp.

Referenced by eosTypeString(), and ThermoFactory::newThermoPhase().

const doublereal T_c = 647.096

Critical Temperature value (kelvin)

Definition at line 25 of file WaterPropsIAPWS.cpp.

Referenced by WaterPropsIAPWS::calcDim(), WaterPropsIAPWSphi::check1(), WaterPropsIAPWSphi::check2(), WaterPropsIAPWS::density(), WaterPropsIAPWS::density_const(), WaterPropsIAPWS::densSpinodalSteam(), WaterPropsIAPWS::densSpinodalWater(), WaterPropsIAPWS::dpdrho(), WaterPropsIAPWS::enthalpy(), WaterPropsIAPWS::Gibbs(), WaterPropsIAPWS::helmholtzFE(), WaterPropsIAPWS::intEnergy(), WaterPropsIAPWS::phaseState(), WaterPropsIAPWS::pressure(), WaterPropsIAPWS::psat(), and WaterPropsIAPWS::temperature().

const doublereal P_c = 22.064E6

static

Critical Pressure (Pascals)

Definition at line 27 of file WaterPropsIAPWS.cpp.

Referenced by WaterPropsIAPWS::psat().

const doublereal Rho_c = 322.

Value of the Density at the critical point (kg m-3)

Definition at line 29 of file WaterPropsIAPWS.cpp.

Referenced by WaterPropsIAPWS::calcDim(), WaterPropsIAPWSphi::check1(), WaterPropsIAPWSphi::check2(), WaterPropsIAPWS::coeffThermExp(), WaterPropsIAPWS::density(), WaterPropsIAPWS::density_const(), WaterPropsIAPWS::densSpinodalSteam(), WaterPropsIAPWS::densSpinodalWater(), WaterPropsIAPWS::isothermalCompressibility(), WaterPropsIAPWS::molarVolume(), WaterPropsIAPWS::phaseState(), and WaterPropsIAPWS::pressure().

const doublereal M_water = 18.015268

static

Molecular Weight of water that is consistent with the paper (kg kmol-1)

Definition at line 31 of file WaterPropsIAPWS.cpp.

Referenced by WaterPropsIAPWS::coeffThermExp(), WaterPropsIAPWS::corr1(), WaterPropsIAPWS::density(), WaterPropsIAPWS::density_const(), WaterPropsIAPWS::dpdrho(), WaterPropsIAPWS::molarVolume(), WaterPropsIAPWS::phaseState(), WaterPropsIAPWS::pressure(), and WaterPropsIAPWS::psat().

const doublereal Rgas = 8.314371E3

static

Gas constant that is quoted in the paper.

Definition at line 40 of file WaterPropsIAPWS.cpp.

Referenced by WaterPropsIAPWS::coeffThermExp(), WaterPropsIAPWS::corr1(), WaterPropsIAPWS::cp(), WaterPropsIAPWS::cv(), WaterPropsIAPWS::density(), WaterPropsIAPWS::density_const(), WaterPropsIAPWS::dpdrho(), WaterPropsIAPWS::enthalpy(), WaterPropsIAPWS::entropy(), WaterPropsIAPWS::Gibbs(), WaterPropsIAPWS::helmholtzFE(), WaterPropsIAPWS::intEnergy(), WaterPropsIAPWS::phaseState(), WaterPropsIAPWS::pressure(), and WaterPropsIAPWS::psat().

const doublereal Min_C_Internal = 0.001

Constant to compare dimensionless heat capacities against zero.

Definition at line 23 of file L_matrix.h.

string _types[]

static

Initial value:

= {"Reservoir", "Reactor", "ConstPressureReactor",
                          "FlowReactor"
                         }

Definition at line 21 of file ReactorFactory.cpp.

int _itypes[]

static

Initial value:

= {ReservoirType, ReactorType, ConstPressureReactorType,
                          FlowReactorType
                         }

Definition at line 26 of file ReactorFactory.cpp.

const doublereal OneThird = 1.0/3.0

1/3

Definition at line 138 of file ct_defs.h.

Referenced by NasaThermo::enthalpy_RT(), NasaThermo::entropy_R(), Nasa9Poly1::updateProperties(), NasaPoly1::updateProperties(), and ShomatePoly::updateProperties().

const doublereal FiveSixteenths = 5.0/16.0

5/16

Definition at line 140 of file ct_defs.h.

Referenced by TransportFactory::fitProperties().

const doublereal SqrtTen = std::sqrt(10.0)

sqrt(10)

Definition at line 142 of file ct_defs.h.

Referenced by MultiTransport::getGasTransportData(), MixTransport::getGasTransportData(), and TransportFactory::getTransportData().

const doublereal SqrtEight = std::sqrt(8.0)

sqrt(8)

Definition at line 144 of file ct_defs.h.

Referenced by GasTransport::updateViscosity_T(), and AqueousTransport::updateViscosity_T().

const doublereal SqrtTwo = std::sqrt(2.0)

sqrt(2)

Definition at line 146 of file ct_defs.h.

Referenced by GaussianProfile::cumulative(), Voigt::F(), GaussianProfile::profile(), and Voigt::Voigt().

const doublereal SmallNumber = 1.e-300

smallest number to compare to zero.

Definition at line 149 of file ct_defs.h.

Referenced by MultiNewton::dampStep(), Troe3::F(), Troe4::F(), SRI3::F(), SRI5::F(), WF93::F(), ConstDensityThermo::getChemPotentials(), IdealSolnGasVPSS::getChemPotentials(), IonsFromNeutralVPSSTP::getChemPotentials(), RedlichKwongMFTP::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials(), IdealGasPhase::getChemPotentials(), LatticePhase::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials_RT(), IdealSolnGasVPSS::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarEntropies(), IdealGasPhase::getPartialMolarEntropies(), IdealMolalSoln::getPartialMolarEntropies(), IdealSolidSolnPhase::getPartialMolarEntropies(), LatticePhase::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), Troe3::updateTemp(), and Troe4::updateTemp().

const doublereal BigNumber = 1.e300

largest number to compare to inf.

Definition at line 151 of file ct_defs.h.

Referenced by GasKinetics::updateKc().

const doublereal MaxExp = 690.775527898

largest x such that exp(x) is valid

Definition at line 153 of file ct_defs.h.

const doublereal Undef = -999.1234

Fairly random number to be used to initialize variables against to see if they are subsequently defined.

Definition at line 157 of file ct_defs.h.

Referenced by ctml::addFloat(), ctml::addFloatArray(), ctml::addIntegerArray(), PureFluidPhase::check(), MultiPhase::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), ctml::getFloatArray(), ctml::getFloatCurrent(), ctml::getFloats(), and ctml::getFunction().

const doublereal Tiny = 1.e-20

Small number to compare differences of mole fractions against.

This number is used for the interconversion of mole fraction and mass fraction quantities when the molecular weight of a species is zero. It's also used for the matrix inversion of transport properties when mole fractions must be positive.

Definition at line 165 of file ct_defs.h.

Referenced by ctml::getFloatArray(), ctml::getFloatCurrent(), ctml::getFloats(), Phase::init(), OneDim::initTimeInteg(), MultiPhaseEquil::stepComposition(), sum_xlogQ(), and sum_xlogx().

const size_t npos = static_cast<size_t>(-1)

index returned by functions to indicate "no position"

Definition at line 183 of file ct_defs.h.

Referenced by VCS_PROB::addOnePhaseSpecies(), VCS_PROB::addPhaseElements(), Phase::addUniqueElementAfterFreeze(), NonlinearSolver::boundStep(), solveProb::calc_damping(), HMWSoln::calcMolalitiesCropped(), IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), MolarityIonicVPSSTP::calcPseudoBinaryMoleFractions(), SquareMatrix::checkColumns(), BandMatrix::checkColumns(), SquareMatrix::checkRows(), BandMatrix::checkRows(), XML_Node::child(), vcs_MultiPhaseEquil::component(), MultiPhase::elementIndex(), Phase::elementIndex(), ChemEquil::equilibrate(), ChemEquil::estimateEP_Brinkley(), MultiJac::eval(), Inlet1D::eval(), Empty1D::eval(), Symm1D::eval(), OutletRes1D::eval(), Domain1D::eval(), Surf1D::eval(), ReactingSurf1D::eval(), AxiStagnFlow::eval(), FreeFlame::eval(), Domain1D::evalss(), ReactionPathDiagram::exportToDot(), ckr::extractSlashData(), EdgeKinetics::finalize(), InterfaceKinetics::finalize(), MolalityVPSSTP::findCLMIndex(), findFirstNotOfWS(), findFirstWS(), Application::findInputFile(), XML_Reader::findQuotedString(), findUnbackslashed(), ctml::get_CTML_Tree(), Application::get_XML_File(), CKParser::getCKLine(), MultiPhaseEquil::getComponents(), getEfficiencies(), ctml::getFloatArray(), ctml::getMap(), ctml::getMatrixValues(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), ctml::getPairs(), getReagents(), ImplicitSurfChem::ImplicitSurfChem(), importKinetics(), importSolution(), LiquidTranInteraction::init(), MultiPhase::init(), ChemEquil::initialize(), WaterSSTP::initThermoXML(), IonsFromNeutralVPSSTP::initThermoXML(), IdealMolalSoln::initThermoXML(), DebyeHuckel::initThermoXML(), HMWSoln::initThermoXML(), installReactionArrays(), LatticeSolidPhase::installSlavePhases(), installSpecies(), invert(), Kinetics::kineticsSpeciesIndex(), Kinetics::kineticsSpeciesName(), LookupGe(), PDSS_HKFT::LookupGe(), MargulesVPSSTP::MargulesVPSSTP(), Phase::massFraction(), GeneralSpeciesThermo::maxTemp(), LatticeSolidPhase::maxTemp(), SimpleThermo::maxTemp(), ShomateThermo::maxTemp(), NasaThermo::maxTemp(), VPSSMgr::maxTemp(), GeneralSpeciesThermo::minTemp(), LatticeSolidPhase::minTemp(), SimpleThermo::minTemp(), ShomateThermo::minTemp(), NasaThermo::minTemp(), VPSSMgr::minTemp(), MixedSolventElectrolyte::MixedSolventElectrolyte(), SimpleThermo::modifyParams(), Phase::moleFraction(), vcs_MultiPhaseEquil::numComponents(), vcs_MultiPhaseEquil::numElemConstraints(), FlowDevice::outletSpeciesMassFlowRate(), parseCompString(), parseSpeciesName(), XML_Reader::parseTag(), PhaseCombo_Interaction::PhaseCombo_Interaction(), Kinetics::phaseIndex(), NonlinearSolver::print_solnDelta_norm_contrib(), solveProb::printFinal(), solveProb::printIteration(), Mu0Poly::processCoeffs(), ReactionPathDiagram::ReactionPathDiagram(), CKParser::readReactionSection(), HMWSoln::readXMLBinarySalt(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), RedlichKwongMFTP::readXMLCrossFluid(), HMWSoln::readXMLLambdaNeutral(), HMWSoln::readXMLMunnnNeutral(), HMWSoln::readXMLPsiCommonAnion(), HMWSoln::readXMLPsiCommonCation(), RedlichKwongMFTP::readXMLPureFluid(), HMWSoln::readXMLThetaAnion(), HMWSoln::readXMLThetaCation(), HMWSoln::readXMLZetaCation(), RedlichKisterVPSSTP::RedlichKisterVPSSTP(), GeneralSpeciesThermo::refPressure(), VPSSMgr::refPressure(), HMWSoln::relative_molal_enthalpy(), MolalityVPSSTP::report(), MolalityVPSSTP::reportCSV(), NonlinearSolver::residErrorNorm(), vcs_VolPhase::resize(), OneDim::resize(), PhaseCombo_Interaction::resizeNumInteractions(), RedlichKisterVPSSTP::resizeNumInteractions(), MargulesVPSSTP::resizeNumInteractions(), MixedSolventElectrolyte::resizeNumInteractions(), MolalityVPSSTP::setMolalitiesByName(), vcs_VolPhase::setMolesFromVCS(), NonlinearSolver::solnErrorNorm(), OneDim::solve(), MultiNewton::solve(), solveProb::solve(), solveSP::solveSP(), Phase::speciesIndex(), MultiPhase::speciesIndex(), Kinetics::speciesPhase(), Kinetics::speciesPhaseIndex(), split(), split_at_pound(), OneDim::ssnorm(), MultiNewton::step(), tokenizeString(), Unit::toSI(), vcs_VolPhase::transferElementsFM(), InterfaceKinetics::updateKc(), STITbyPDSS::updatePropertiesTemp(), VCS_SOLVE::vcs_basopt(), VCS_SOLVE::vcs_elem_rearrange(), VCS_SOLVE::vcs_phaseStabilityTest(), VCS_SOLVE::vcs_popPhaseID(), VCS_PROB::VCS_PROB(), VCS_SOLVE::vcs_RxnStepSizes(), VCS_SOLVE::vcs_solve_TP(), XML_Node::write_int(), and Application::Messages::write_logfile().

const int ELEMENTARY_RXN = 1

A reaction with a rate coefficient that depends only on temperature.

Example: O + OH <-> O2 + H

Definition at line 26 of file reaction_defs.h.

Referenced by AqueousKinetics::addReaction(), GasKinetics::addReaction(), getRateCoefficient(), and rxninfo::installReaction().

const int THREE_BODY_RXN = 2

A reaction that requires a third-body collision partner.

Example: O2 + M <-> O + O + M

Definition at line 32 of file reaction_defs.h.

Referenced by GasKinetics::addReaction(), getRateCoefficient(), and rxninfo::installReaction().

const int FALLOFF_RXN = 4

The general form for an association or dissociation reaction, with a pressure-dependent rate.

Example: CH3 + H (+M) <-> CH4 (+M)

Definition at line 38 of file reaction_defs.h.

Referenced by GasKinetics::addReaction(), getRateCoefficient(), and rxninfo::installReaction().

const int PLOG_RXN = 5

A pressure-dependent rate expression consisting of several Arrhenius rate expressions evaluated at different pressures.

The final rate is calculated by logarithmically interpolating between the two rates that bracket the current pressure.

Definition at line 46 of file reaction_defs.h.

Referenced by GasKinetics::addReaction(), getRateCoefficient(), and rxninfo::installReaction().

const int CHEBYSHEV_RXN = 6

A general pressure-dependent reaction where k(T,P) is defined in terms of a bivariate Chebyshev polynomial.

Definition at line 52 of file reaction_defs.h.

Referenced by GasKinetics::addReaction(), getRateCoefficient(), and rxninfo::installReaction().

const int CHEMACT_RXN = 8

A chemical activation reaction.

For these reactions, the rate falls off as the pressure increases, due to collisional stabilization of a reaction intermediate. Example: Si + SiH4 (+M) <-> Si2H2 + H2 (+M), which competes with Si + SiH4 (+M) <-> Si2H4 (+M).

Todo:

Implement chemical activation reactions.

Definition at line 61 of file reaction_defs.h.

Referenced by getRateCoefficient(), and rxninfo::installReaction().

const int SURFACE_RXN = 20

A reaction occurring on a surface.

Definition at line 66 of file reaction_defs.h.

Referenced by getRateCoefficient(), and rxninfo::installReaction().

const int EDGE_RXN = 22

A reaction occurring at a one-dimensional interface between two surface phases.

Definition at line 72 of file reaction_defs.h.

Referenced by rxninfo::installReaction().

const int GLOBAL_RXN = 30

A global reaction.

These may have non-integral reaction orders, and are not allowed to be reversible.

Definition at line 78 of file reaction_defs.h.

const int cEST_solvent = 0

Electrolyte species type.

Definition at line 19 of file electrolytes.h.

Referenced by DebyeHuckel::initThermoXML(), HMWSoln::initThermoXML(), interp_est(), and HMWSoln::interp_est().

const int cHMWSoln0 = 45010

eosTypes returned for this ThermoPhase Object

Definition at line 41 of file electrolytes.h.

Referenced by HMWSoln::eosType().

const int cDebyeHuckel0 = 46010

eosTypes returned for this ThermoPhase Object

Definition at line 48 of file electrolytes.h.

Referenced by DebyeHuckel::eosType().

const int cNone = 0

This generic id is used as the default in virtual base classes that employ id's.

It is used to indicate the lack of an inherited class that would define the id.

Definition at line 12 of file mix_defs.h.

const int cIdealGas = 1

Equation of state types:

These types are used in the member function eosType() of the virtual base class ThermoPhase. They are used to distinguish different types of equation of states. Also, they may be used for upcasting from the ThermoPhase class. Their id's should be distinct.

Users who wish to define their own equation of states which derive from ThermoPhase should define a unique id which doesn't conflict with those listed below. The Cantera Kernel however, will not be know about the class and will therefore not be able to initialize the class within its "factory" routines.

Definition at line 36 of file mix_defs.h.

Referenced by IdealGasPhase::eosType(), ThermoFactory::newThermoPhase(), and vcs_VolPhase::setPtrThermoPhase().

const int cSurf = 3

A surface phase. Used by class SurfPhase.

Definition at line 39 of file mix_defs.h.

Referenced by Kinetics::addPhase(), SurfPhase::eosType(), getStick(), ThermoFactory::newThermoPhase(), and vcs_VolPhase::setPtrThermoPhase().

const int cMetal = 4

A metal phase.

Definition at line 42 of file mix_defs.h.

Referenced by MetalPhase::eosType(), ThermoFactory::newThermoPhase(), and vcs_VolPhase::setPtrThermoPhase().

const int cEdge = 6

An edge between two 2D surfaces.

Definition at line 57 of file mix_defs.h.

Referenced by Kinetics::addPhase(), EdgePhase::eosType(), getStick(), ThermoFactory::newThermoPhase(), and vcs_VolPhase::setPtrThermoPhase().

const int cFixedChemPot = 70

Stoichiometric compound with a constant chemical potential.

Definition at line 60 of file mix_defs.h.

Referenced by FixedChemPotSSTP::eosType(), and ThermoFactory::newThermoPhase().

const int cIdealSolidSolnPhase = 5009

Constant partial molar volume solution IdealSolidSolnPhase.h.

Definition at line 63 of file mix_defs.h.

Referenced by ThermoFactory::newThermoPhase(), and vcs_VolPhase::setPtrThermoPhase().

const int cHMW = 40

HMW - Strong electrolyte using the Pitzer formulation.

Definition at line 66 of file mix_defs.h.

Referenced by ThermoFactory::newThermoPhase().

const int cDebyeHuckel = 50

DebyeHuckel - Weak electrolyte using various Debye-Huckel formulations.

Definition at line 69 of file mix_defs.h.

Referenced by ThermoFactory::newThermoPhase().

const int cIdealMolalSoln = 60

IdealMolalSoln - molality based solution with molality-based act coeffs of 1.

Definition at line 72 of file mix_defs.h.

Referenced by ThermoFactory::newThermoPhase().

const int cMixtureFugacityTP = 700

Fugacity Models.

Definition at line 78 of file mix_defs.h.

const int cVPSS_IdealGas = 1001

Variable Pressure Standard State ThermoPhase objects.

Definition at line 93 of file mix_defs.h.

Referenced by ThermoFactory::newThermoPhase(), and VPSSMgrFactory::newVPSSMgr().

const int PHSCALE_PITZER = 0

Scale to be used for the output of single-ion activity coefficients is that used by Pitzer.

This is the internal scale used within the code. One property is that the activity coefficients for the cation and anion of a single salt will be equal. This scale is the one presumed by the formulation of the single-ion activity coefficients described in this report.

Activity coefficients for species k may be altered between scales s1 to s2 using the following formula

\[ ln(\gamma_k^{s2}) = ln(\gamma_k^{s1}) + \frac{z_k}{z_j} \left( ln(\gamma_j^{s2}) - ln(\gamma_j^{s1}) \right) \]

where j is any one species.

Definition at line 963 of file MolalityVPSSTP.h.

Referenced by HMWSoln::applyphScale(), HMWSoln::s_updateScaling_pHScaling(), HMWSoln::s_updateScaling_pHScaling_dP(), HMWSoln::s_updateScaling_pHScaling_dT(), HMWSoln::s_updateScaling_pHScaling_dT2(), and MolalityVPSSTP::setpHScale().

const int PHSCALE_NBS = 1

Scale to be used for evaluation of single-ion activity coefficients is that used by the NBS standard for evaluation of the pH variable.

This is not the internal scale used within the code.

Activity coefficients for species k may be altered between scales s1 to s2 using the following formula

\[ ln(\gamma_k^{s2}) = ln(\gamma_k^{s1}) + \frac{z_k}{z_j} \left( ln(\gamma_j^{s2}) - ln(\gamma_j^{s1}) \right) \]

where j is any one species. For the NBS scale, j is equal to the Cl- species and

\[ ln(\gamma_{Cl-}^{s2}) = \frac{-A_{\phi} \sqrt{I}}{1.0 + 1.5 \sqrt{I}} \]

This is the NBS pH scale, which is used in all conventional pH measurements. and is based on the Bates-Guggenheim equations.

Definition at line 989 of file MolalityVPSSTP.h.

Referenced by HMWSoln::applyphScale(), HMWSoln::s_updateScaling_pHScaling(), HMWSoln::s_updateScaling_pHScaling_dP(), HMWSoln::s_updateScaling_pHScaling_dT(), HMWSoln::s_updateScaling_pHScaling_dT2(), and MolalityVPSSTP::setpHScale().

const int cAC_CONVENTION_MOLAR = 0

Standard state uses the molar convention.

Definition at line 25 of file ThermoPhase.h.

Referenced by ThermoPhase::activityConvention().

const int cAC_CONVENTION_MOLALITY = 1

Standard state uses the molality convention.

Definition at line 27 of file ThermoPhase.h.

Referenced by MolalityVPSSTP::activityConvention(), and LiquidTransport::stefan_maxwell_solve().

const int cSS_CONVENTION_TEMPERATURE = 0

Standard state uses the molar convention.

Definition at line 35 of file ThermoPhase.h.

Referenced by importPhase(), MixtureFugacityTP::standardStateConvention(), and PureFluidPhase::standardStateConvention().

const int cSS_CONVENTION_VPSS = 1

Standard state uses the molality convention.

Definition at line 37 of file ThermoPhase.h.

Referenced by importPhase(), and VPStandardStateTP::standardStateConvention().

const int cSS_CONVENTION_SLAVE = 2

Standard state thermodynamics is obtained from slave ThermoPhase objects.

Definition at line 39 of file ThermoPhase.h.

Referenced by importPhase(), and LatticeSolidPhase::standardStateConvention().