Cantera Namespace Reference

Detailed Description

Namespace for the Cantera kernel.

Classes
class	Application
	Class to hold global data. More...
struct	atomicWeightData
	Database for atomic weights. More...
struct	isotopeWeightData
	Database for named isotopic weights. More...
class	MMCollisionInt
	Calculation of Collision integrals. More...
class	AnyBase
	Base class defining common data possessed by both AnyMap and AnyValue objects. More...
class	AnyValue
	A wrapper for a variable whose type is determined at runtime. More...
class	AnyMap
	A map of string keys to values whose type can vary at runtime. More...
class	InputFileError
	Error thrown for problems processing information contained in an AnyMap or AnyValue. 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	NotImplementedError
	An error indicating that an unimplemented function has been called. More...
class	Delegator
	Delegate member functions of a C++ class to externally-specified functions. More...
class	ExternalHandle
	A base class for managing the lifetime of an external object, such as a Python object used by a Delegator. More...
class	ExtensionManager
	Base class for managing user-defined Cantera extensions written in other languages. More...
class	ExtensionManagerFactory
	A factory class for creating ExtensionManager objects. More...
class	ExternalLogger
	Logger that delegates to an external source via a callback to produce log output. More...
class	FactoryBase
	Base class for factories. More...
class	Factory
	Factory class that supports registering functions to create objects. More...
class	Interface
	A container class for chemically-reacting interfaces. More...
class	Logger
	Base class for 'loggers' that write text messages to log files. More...
class	NoExitLogger
	Logger that doesn't exit when an error is thrown. More...
class	Solution
	A container class for chemically-reacting solutions. More...
class	SolutionArray
	A container class holding arrays of state information. More...
class	Storage
	A wrapper class handling storage to HDF. More...
class	Units
	A representation of the units associated with a dimensional quantity. More...
struct	UnitStack
	Unit aggregation utility. More...
class	UnitSystem
	Unit conversion utility. More...
struct	CachedValue
	A cached property value and the state at which it was evaluated. More...
class	ValueCache
	Storage for cached values. More...
class	YamlWriter
	A class for generating full YAML input files from multiple data sources. 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	VCS_COUNTERS
	Class to keep track of time and iterations. More...
class	vcs_MultiPhaseEquil
	Cantera's Interface to the Multiphase chemical equilibrium solver. More...
class	VCS_SOLVE
	This is the main structure used to hold the internal data used in vcs_solve_TP(), and to solve TP systems. More...
class	VCS_SPECIES_THERMO
	Identifies the thermo model for the species. More...
class	vcs_SpeciesProperties
	Properties of a single species. More...
class	vcs_VolPhase
	Phase information and Phase calculations for vcs. More...
class	PythonExtensionManager
	Class for managing user-defined Cantera extensions written in Python. More...
class	PythonHandle
	Class that holds an owned or weak (borrowed) reference to a Python object. More...
struct	ArrheniusData
	Data container holding shared data specific to ArrheniusRate. More...
class	ArrheniusBase
	Base class for Arrhenius-type Parameterizations. More...
class	ArrheniusRate
	Arrhenius reaction rate type depends only on temperature. More...
struct	BlowersMaselData
	Data container holding shared data specific to BlowersMaselRate. More...
class	BlowersMaselRate
	Blowers Masel reaction rate type depends on the enthalpy of reaction. More...
class	BulkKinetics
	Specialization of Kinetics for chemistry in a single bulk phase. More...
struct	ChebyshevData
	Data container holding shared data specific to ChebyshevRate. More...
class	ChebyshevRate
	Pressure-dependent rate expression where the rate coefficient is expressed as a bivariate Chebyshev polynomial in temperature and pressure. More...
class	CustomFunc1Rate
	Custom reaction rate depending only on temperature. More...
class	EdgeKinetics
	Heterogeneous reactions at one-dimensional interfaces between multiple adjacent two-dimensional surfaces. More...
struct	FalloffData
	Data container holding shared data specific to Falloff rates. More...
class	FalloffRate
	Base class for falloff rate calculators. More...
class	LindemannRate
	The Lindemann falloff parameterization. More...
class	TroeRate
	The 3- or 4-parameter Troe falloff parameterization. More...
class	SriRate
	The SRI falloff function. More...
class	TsangRate
	The 1- or 2-parameter Tsang falloff parameterization. More...
class	Group
	Class Group is an internal class used by class ReactionPath. More...
class	ImplicitSurfChem
	Advances the surface coverages of the associated set of SurfacePhase objects in time. More...
class	InterfaceKinetics
	A kinetics manager for heterogeneous reaction mechanisms. More...
struct	InterfaceData
	Data container holding shared data for reaction rate specification with interfaces. More...
class	InterfaceRateBase
	Base class for rate parameterizations that involve interfaces. More...
class	StickingCoverage
	Base class for rate parameterizations that implement sticking coefficients. More...
class	InterfaceRate
	A class template for interface reaction rate specifications. More...
class	StickingRate
	A class template for interface sticking rate specifications. More...
class	Kinetics
	Public interface for kinetics managers. More...
class	KineticsFactory
	Factory for kinetics managers. More...
class	MultiRate
	A class template handling ReactionRate specializations. More...
class	MultiRateBase
	An abstract base class for evaluating all reactions of a particular type. More...
struct	PlogData
	Data container holding shared data specific to PlogRate. More...
class	PlogRate
	Pressure-dependent reaction rate expressed by logarithmically interpolating between Arrhenius rate expressions at various pressures. More...
class	Reaction
	Abstract base class which stores data about a reaction and its rate parameterization so that it can be added to a Kinetics object. More...
class	ThirdBody
	A class for managing third-body efficiencies, including default values. More...
struct	ReactionData
	Data container holding shared data used for ReactionRate calculation. More...
class	SpeciesNode
	Nodes in reaction path graphs. More...
class	ReactionPathDiagram
	Reaction path diagrams (graphs). More...
class	ReactionRate
	Abstract base class for reaction rate definitions; this base class is used by user-facing APIs to access reaction rate objects. More...
class	ReactionDataDelegator
	Delegate methods of the ReactionData class to external functions. More...
class	ReactionRateDelegator
	Delegate methods of the ReactionRate class to external functions. More...
class	ReactionRateFactory
	Factory class to construct reaction rate calculators. More...
class	solveSP
	Method to solve a pseudo steady state surface problem. 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	StoichManagerN
	This class handles operations involving the stoichiometric coefficients on one side of a reaction (reactant or product) for a set of reactions comprising a reaction mechanism. More...
class	ThirdBodyCalc
	Calculate and apply third-body effects on reaction rates, including non- unity third-body efficiencies. More...
struct	TwoTempPlasmaData
	Data container holding shared data specific to TwoTempPlasmaRate. More...
class	TwoTempPlasmaRate
	Two temperature plasma reaction rate type depends on both gas temperature and electron temperature. More...
class	AdaptivePreconditioner
	AdaptivePreconditioner a preconditioner designed for use with large mechanisms that leverages sparse solvers. More...
class	BandMatrix
	A class for banded matrices, involving matrix inversion processes. More...
class	CVodesIntegrator
	Wrapper class for 'cvodes' integrator from LLNL. 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
	Implements the cos() function. More...
class	Exp1
	Implements the exp() (exponential) function. More...
class	Log1
	Implements the log() (natural logarithm) function. More...
class	Pow1
	Implements the pow() (power) function. More...
class	Tabulated1
	Implements a tabulated function. More...
class	Const1
	Implements a constant. More...
class	Sum1
	Implements the sum of two functions. More...
class	Diff1
	Implements the difference of two functions. More...
class	Product1
	Implements the product of two functions. More...
class	TimesConstant1
	Implements the product of a function and a constant. More...
class	PlusConstant1
	Implements the sum of a function and a constant. More...
class	Ratio1
	Implements the ratio of two functions. More...
class	Composite1
	Implements a composite function. More...
class	Gaussian1
	Implements a Gaussian function. More...
class	Poly1
	Implements a polynomial of degree n. More...
class	Fourier1
	Implements a Fourier cosine/sine series. More...
class	Arrhenius1
	Implements a sum of Arrhenius terms. More...
class	Periodic1
	Implements a periodic function. More...
class	Func1Factory
	Factory class to create Func1 objects. More...
class	Math1FactoryA
	Factory class to create Func1 compound objects - version A. More...
class	Math1FactoryB
	Factory class to create Func1 compound objects - version B. More...
class	FuncEval
	Virtual base class for ODE/DAE right-hand-side function evaluators. More...
class	GeneralMatrix
	Generic matrix. More...
class	IdasIntegrator
	Wrapper for Sundials IDAS solver. More...
class	Integrator
	Abstract base class for ODE system integrators. More...
class	PreconditionerBase
	PreconditionerBase serves as an abstract type to extend different preconditioners. More...
class	PreconditionerFactory
	Factory class to create preconditioner objects. More...
class	SundialsContext
	A wrapper for managing a SUNContext object, need for Sundials >= 6.0. More...
class	Boundary1D
	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	Outlet1D
	An outlet. More...
class	OutletRes1D
	An outlet with specified composition. More...
class	Surf1D
	A non-reacting surface. More...
class	ReactingSurf1D
	A reacting surface. More...
class	Domain1D
	Base class for one-dimensional domains. More...
class	DomainFactory
	Factory class to create domain objects. More...
class	IonFlow
	This class models the ion transportation in a flame. 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	Refiner
	Refine Domain1D grids so that profiles satisfy adaptation tolerances. 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	BinarySolutionTabulatedThermo
	Overloads the virtual methods of class IdealSolidSolnPhase to implement tabulated standard state thermodynamics for one species in a binary solution. More...
class	ConstCpPoly
	A constant-heat capacity species thermodynamic property manager class. More...
class	CoverageDependentSurfPhase
	A thermodynamic model for a coverage-dependent surface phase, applying surface species lateral interaction correction factors to the ideal surface phase properties. 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	GibbsExcessVPSSTP
	GibbsExcessVPSSTP is a derived class of ThermoPhase that handles variable pressure standard state methods for calculating thermodynamic properties that are further based on expressing the Excess Gibbs free energy as a function of the mole fractions (or pseudo mole fractions) of constituents. More...
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
	An ideal solution approximation of a phase. More...
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	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
	MolalityVPSSTP is a derived class of ThermoPhase that handles variable pressure standard state methods for calculating thermodynamic properties that are further based on molality-scaled activities. More...
class	Mu0Poly
	The Mu0Poly class implements an interpolation of the Gibbs free energy based on a piecewise constant heat capacity approximation. More...
class	MultiSpeciesThermo
	A species thermodynamic property manager for a phase. More...
class	Nasa9Poly1
	The NASA 9 polynomial parameterization for one temperature range. More...
class	Nasa9PolyMultiTempRegion
	The NASA 9 polynomial parameterization for a single species encompassing multiple temperature regions. More...
class	NasaPoly1
	The NASA polynomial parameterization for one temperature range. More...
class	NasaPoly2
	The NASA polynomial parameterization for two temperature ranges. More...
class	PDSS
	Virtual base class for a species with a pressure dependent standard state. More...
class	PDSS_Molar
	Base class for PDSS classes which compute molar properties directly. More...
class	PDSS_Nondimensional
	Base class for PDSS classes which compute nondimensional properties directly. More...
class	PDSS_ConstVol
	Class for pressure dependent standard states that use a constant volume model. More...
class	PDSS_HKFT
	Class for pressure dependent standard states corresponding to ionic solutes in electrolyte water. 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	PengRobinson
	Implementation of a multi-species Peng-Robinson equation of state. More...
class	Phase
	Class Phase is the base class for phases of matter, managing the species and elements in a phase, as well as the independent variables of temperature, mass density (compressible substances) or pressure (incompressible substances), species mass/mole fraction, and other generalized forces and intrinsic properties (such as electric potential) that define the thermodynamic state. More...
class	PlasmaPhase
	Base class for a phase with plasma properties. More...
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
	Implementation of a multi-species Redlich-Kwong equation of state. 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	SingleSpeciesTP
	The SingleSpeciesTP class is a filter class for ThermoPhase. More...
class	Species
	Contains data about a single chemical species. More...
class	SpeciesThermoInterpType
	Abstract Base class for the thermodynamic manager for an individual species' reference state. More...
class	StoichSubstance
	Class StoichSubstance represents a stoichiometric (fixed composition) incompressible substance. More...
class	SurfPhase
	A simple thermodynamic model for a surface phase, assuming an ideal solution model. More...
class	ThermoFactory
	Factory class for thermodynamic property managers. More...
class	ThermoPhase
	Base class for a phase with thermodynamic properties. More...
class	VPStandardStateTP
	This is a filter class for ThermoPhase that implements some preparatory 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	WaterPropsIAPWSphi
	Low level class for the real description of water. More...
class	WaterSSTP
	Class for single-component water. 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	HighPressureGasTransport
	Class MultiTransport implements transport properties for high pressure gas mixtures. More...
class	IonGasTransport
	Class IonGasTransport implements Stockmayer-(n,6,4) model for transport of ions. More...
class	MixTransport
	Class MixTransport implements mixture-averaged transport properties for ideal gas mixtures. More...
class	MultiTransport
	Class MultiTransport implements multicomponent transport properties for ideal gas mixtures. More...
class	Transport
	Base class for transport property managers. More...
class	TransportData
	Base class for transport data for a single species. More...
class	GasTransportData
	Transport data for a single gas-phase species which can be used in mixture-averaged or multicomponent transport models. More...
class	TransportFactory
	Factory class for creating new instances of classes derived from Transport. More...
class	UnityLewisTransport
	Class UnityLewisTransport implements the unity Lewis number approximation for the mixture-averaged species diffusion coefficients. More...
class	WaterTransport
	Transport Parameters for pure water. More...
class	ConstPressureMoleReactor
	ConstPressureMoleReactor is a class for constant-pressure reactors which use a state of moles. 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 flow controllers where the flow rate is equal to the flow rate of a primary mass flow controller plus a correction proportional to the pressure difference between the inlet and outlet. More...
class	Valve
	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	FlowDeviceFactory
	Factory class to create FlowDevice objects. More...
class	FlowReactor
	Adiabatic flow in a constant-area duct with homogeneous and heterogeneous reactions. More...
class	IdealGasConstPressureMoleReactor
	IdealGasConstPressureMoleReactor is a class for ideal gas constant-pressure reactors which use a state of moles. More...
class	IdealGasConstPressureReactor
	Class ConstPressureReactor is a class for constant-pressure reactors. More...
class	IdealGasMoleReactor
	IdealGasMoleReactor is a class for ideal gas constant-volume reactors which use a state of moles. More...
class	IdealGasReactor
	Class IdealGasReactor is a class for stirred reactors that is specifically optimized for ideal gases. More...
class	MoleReactor
	MoleReactor is meant to serve the same purpose as the reactor class but with a state vector composed of moles. More...
class	Reactor
	Class Reactor is a general-purpose class for stirred reactors. More...
class	ReactorBase
	Base class for stirred reactors. More...
class	ReactorAccessor
	An abstract base class for providing access to protected capabilities Reactor objects from delegate methods, which would normally only be able to access public Reactor members. More...
class	ReactorDelegator
	Delegate methods of the Reactor class to external functions. More...
class	ReactorFactory
	Factory class to create reactor objects. More...
class	ReactorNet
	A class representing a network of connected reactors. More...
class	ReactorSurface
	A surface where reactions can occur that is in contact with the bulk fluid of a Reactor. More...
class	Reservoir
	A source or sink whose state remains constant regardless of any flows or other interactions with other Reactor objects. More...
class	WallBase
	Base class for 'walls' (walls, pistons, etc.) connecting reactors. More...
class	Wall
	Represents a wall between between two ReactorBase objects. More...
class	WallFactory
	Factory class to create WallBase objects. More...

Typedefs
typedef map< string, double >	Composition
	Map from string names to doubles. More...
typedef CachedValue< double > &	CachedScalar
typedef CachedValue< vector< double > > &	CachedArray
typedef double(*	VCS_FUNC_PTR) (double xval, double Vtarget, int varID, void *fptrPassthrough, int *err)
	Definition of the function pointer for the root finder. More...
typedef FalloffRate	Falloff
typedef LindemannRate	Lindemann
typedef TroeRate	Troe
typedef SriRate	SRI
typedef TsangRate	Tsang
using	InterfaceArrheniusRate = InterfaceRate< ArrheniusRate, InterfaceData >
	Arrhenius-type interface reaction rate specifications. More...
using	InterfaceBlowersMaselRate = InterfaceRate< BlowersMaselRate, InterfaceData >
	Blowers-Masel-type interface reaction rate specifications. More...
using	StickingArrheniusRate = StickingRate< ArrheniusRate, InterfaceData >
	Arrhenius-type interface sticking rate specifications. More...
using	StickingBlowersMaselRate = StickingRate< BlowersMaselRate, InterfaceData >
	Blowers-Masel-type interface sticking rate specifications. More...
typedef Eigen::Map< Eigen::MatrixXd >	MappedMatrix
typedef Eigen::Map< const Eigen::MatrixXd >	ConstMappedMatrix
typedef Eigen::Map< Eigen::VectorXd >	MappedVector
typedef Eigen::Map< const Eigen::VectorXd >	ConstMappedVector
typedef Eigen::Map< Eigen::RowVectorXd >	MappedRowVector
typedef Eigen::Map< const Eigen::RowVectorXd >	ConstMappedRowVector
typedef std::vector< Eigen::Triplet< double > >	SparseTriplets

Enumerations
enum	flow_t { NetFlow , OneWayFlow }
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 class	PreconditionerSide { NO_PRECONDITION , LEFT_PRECONDITION , RIGHT_PRECONDITION , BOTH_PRECONDITION }
	Specifies the side of the system on which the preconditioner is applied. More...
enum	offset {   c_offset_U , c_offset_V , c_offset_T , c_offset_L ,   c_offset_E , c_offset_Y }
	Offsets of solution components in the 1D solution array. More...
enum class	ThermoBasis { mass , molar }
	Differentiate between mole fractions and mass fractions for input mixture composition. More...
enum class	SensParameterType { reaction , enthalpy }

Functions
bool	operator== (const string &lhs, const AnyValue &rhs)
bool	operator!= (const string &lhs, const AnyValue &rhs)
bool	operator== (const double &lhs, const AnyValue &rhs)
bool	operator!= (const double &lhs, const AnyValue &rhs)
bool	operator== (const long int &lhs, const AnyValue &rhs)
bool	operator!= (const long int &lhs, const AnyValue &rhs)
bool	operator== (const int &lhs, const AnyValue &rhs)
bool	operator!= (const int &lhs, const AnyValue &rhs)
AnyMap::Iterator	begin (const AnyValue &v)
AnyMap::Iterator	end (const AnyValue &v)
void	warn_deprecated (const string &source, const AnyBase &node, const string &message)
	A deprecation warning for syntax in an input file. More...
std::ostream &	operator<< (std::ostream &s, const Array2D &m)
	Output the current contents of the Array2D object. More...
void	operator*= (Array2D &m, double a)
	Overload the times equals operator for multiplication of a matrix and a scalar. More...
void	checkFinite (const double tmp)
	Check to see that a number is finite (not NaN, +Inf or -Inf) More...
void	checkFinite (const string &name, double *values, size_t N)
	Check to see that all elements in an array are finite. More...
static Application *	app ()
	Return a pointer to the application object. More...
void	setLogger (Logger *logwriter)
	Install a logger. More...
void	writelog_direct (const string &msg)
	Write a message to the screen. More...
void	writelogendl ()
	Write an end of line character to the screen and flush output. More...
void	writeline (char repeat, size_t count, bool endl_after, bool endl_before)
void	_warn_deprecated (const string &method, const string &extra)
void	_warn (const string &warning, const string &method, const string &extra)
void	use_legacy_rate_constants (bool legacy=true)
	Set definition used for rate constant calculation. More...
bool	legacy_rate_constants_used ()
	Returns true if legacy rate constant definition is used. More...
void	printStackTraceOnSegfault ()
	Enables printing a stacktrace to std::err if a segfault occurs. More...
void	appdelete ()
	Delete and free all memory associated with the application. More...
void	thread_complete ()
	Delete and free memory allocated per thread in multithreaded applications. More...
void	addDirectory (const string &dir)
	Add a directory to the data file search path. More...
string	getDataDirectories (const string &sep)
	Get the Cantera data directories. More...
string	findInputFile (const string &name)
	Find an input file. More...
void	loadExtension (const string &extType, const string &name)
	Load an extension implementing user-defined models. More...
void	loadExtensions (const AnyMap &node)
	Load extensions providing user-defined models from the extensions section of the given node. More...
void	searchPythonVersions (const string &versions)
	Set the versions of Python to try when loading user-defined extensions, in order of preference. More...
bool	debugModeEnabled ()
	Returns true if Cantera was compiled in debug mode. More...
bool	usesHDF5 ()
	Returns true if Cantera was compiled with C++ HDF5 support. More...
string	demangle (const std::type_info &type)
	Convert a type name to a human readable string, using boost::core::demangle if available. More...
shared_ptr< Interface >	newInterface (const string &infile, const string &name="", const vector< string > &adjacent={})
	Create and initialize a new Interface from an input file. More...
shared_ptr< Interface >	newInterface (const string &infile, const string &name, const vector< shared_ptr< Solution >> &adjacent)
	Create and initialize a new Interface from an input file. More...
shared_ptr< Interface >	newInterface (AnyMap &phaseNode, const AnyMap &rootNode=AnyMap(), const vector< shared_ptr< Solution >> &adjacent={})
	Create and initialize a new Interface from AnyMap objects. More...
shared_ptr< Solution >	newSolution (const string &infile, const string &name="", const string &transport="", const vector< shared_ptr< Solution >> &adjacent={})
	Create and initialize a new Solution manager from an input file. More...
shared_ptr< Solution >	newSolution (const string &infile, const string &name, const string &transport, const vector< string > &adjacent)
	Create and initialize a new Solution from an input file. More...
shared_ptr< Solution >	newSolution (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap(), const string &transport="", const vector< shared_ptr< Solution >> &adjacent={}, const map< string, shared_ptr< Solution >> &related={})
	Create and initialize a new Solution manager from AnyMap objects. More...
bool	isSimpleVector (const AnyValue &any)
AnyMap	preamble (const string &desc)
AnyMap &	openField (AnyMap &root, const string &name)
const AnyMap &	locateField (const AnyMap &root, const string &name)
string	getName (const set< string > &names, const string &name)
string	vec2str (const vector< double > &v, const string &fmt="%g", const string &sep=", ")
	Convert a vector to a string (separated by commas) More...
string	stripnonprint (const string &s)
	Strip non-printing characters wherever they are. More...
Composition	parseCompString (const string &ss, const vector< string > &names=vector< string >())
	Parse a composition string into a map consisting of individual key:composition pairs. More...
double	fpValue (const string &val)
	Translate a string into one double value. More...
double	fpValueCheck (const string &val)
	Translate a string into one double value, with error checking. More...
void	tokenizeString (const string &oval, vector< string > &v)
	This function separates a string up into tokens according to the location of white space. More...
void	tokenizePath (const string &oval, vector< string > &v)
	This function separates a string up into tokens according to the location of path separators. More...
size_t	copyString (const string &source, char *dest, size_t length)
	Copy the contents of a string into a char array of a given length. More...
string	trimCopy (const string &input)
	Trim. More...
string	toLowerCopy (const string &input)
	Convert to lower case. More...
bool	caseInsensitiveEquals (const string &input, const string &test)
	Case insensitive equality predicate. More...
static pair< double, string >	split_unit (const AnyValue &v)
size_t	BasisOptimize (int *usedZeroedSpecies, bool doFormRxn, MultiPhase *mphase, vector< size_t > &orderVectorSpecies, vector< size_t > &orderVectorElements, vector< double > &formRxnMatrix)
	Choose the optimum basis of species for the equilibrium calculations. More...
void	ElemRearrange (size_t nComponents, const vector< double > &elementAbundances, MultiPhase *mphase, vector< size_t > &orderVectorSpecies, vector< size_t > &orderVectorElements)
	Handles the potential rearrangement of the constraint equations represented by the Formula Matrix. More...
int	_equilflag (const char *xy)
	map property strings to integers More...
std::ostream &	operator<< (std::ostream &s, MultiPhase &x)
	Function to output a MultiPhase description to a stream. More...
double	vcs_l2norm (const vector< double > &vec)
	determine the l2 norm of a vector of doubles More...
const char *	vcs_speciesType_string (int speciesStatus, int length=100)
	Returns a const char string representing the type of the species given by the first argument. More...
bool	vcs_doubleEqual (double d1, double d2)
	Simple routine to check whether two doubles are equal up to roundoff error. More...
static bool	hasChargedSpecies (const ThermoPhase *const tPhase)
	This function decides whether a phase has charged species or not. More...
static bool	chargeNeutralityElement (const ThermoPhase *const tPhase)
	This utility routine decides whether a Cantera ThermoPhase needs a constraint equation representing the charge neutrality of the phase. More...
std::ostream &	operator<< (std::ostream &s, const Group &g)
shared_ptr< Kinetics >	newKinetics (const string &model)
	Create a new Kinetics instance. More...
shared_ptr< Kinetics >	newKinetics (const vector< shared_ptr< ThermoPhase >> &phases, const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap(), shared_ptr< Solution > soln={})
	Create a new kinetics manager, initialize it, and add reactions. More...
shared_ptr< Kinetics >	newKinetics (const vector< shared_ptr< ThermoPhase >> &phases, const string &filename)
	Create a new kinetics manager, initialize it, and add reactions. More...
void	addReactions (Kinetics &kin, const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
	Add reactions to a Kinetics object. More...
void	updateUndeclared (vector< string > &undeclared, const Composition &comp, const Kinetics &kin)
unique_ptr< Reaction >	newReaction (const string &type)
	Create a new empty Reaction object. More...
unique_ptr< Reaction >	newReaction (const AnyMap &rxn_node, const Kinetics &kin)
	Create a new Reaction object using the specified parameters. More...
void	parseReactionEquation (Reaction &R, const string &equation, const AnyBase &reactionNode, const Kinetics *kin)
	Parse reaction equation. More...
vector< shared_ptr< Reaction > >	getReactions (const AnyValue &items, Kinetics &kinetics)
	Create Reaction objects for each item (an AnyMap) in items. More...
string	reactionLabel (size_t i, size_t kr, size_t nr, const vector< size_t > &slist, const Kinetics &s)
shared_ptr< ReactionRate >	newReactionRate (const string &type)
	Create a new empty ReactionRate object. More...
shared_ptr< ReactionRate >	newReactionRate (const AnyMap &rate_node, const UnitStack &rate_units)
	Create a new Rate object using the specified parameters. More...
shared_ptr< ReactionRate >	newReactionRate (const AnyMap &rate_node)
	Create a new Rate object using the specified parameters. More...
static double	calc_damping (double *x, double *dx, size_t dim, int *)
static double	calcWeightedNorm (const double wtX[], const double dx[], size_t dim)
	This function calculates the norm of an update, dx[], based on the weighted values of x. More...
static double	calc_damping (double x[], double dxneg[], size_t dim, int *label)
	This function calculates a damping factor for the Newton iteration update vector, dxneg, to insure that all site and bulk fractions, x, remain bounded between zero and one. More...
ostream &	operator<< (std::ostream &s, const BandMatrix &m)
	Utility routine to print out the matrix. More...
static int	cvodes_rhs (realtype t, N_Vector y, N_Vector ydot, void *f_data)
	Function called by cvodes to evaluate ydot given y. More...
static void	cvodes_err (int error_code, const char *module, const char *function, char *msg, void *eh_data)
	Function called by CVodes when an error is encountered instead of writing to stdout. More...
static int	cvodes_prec_setup (realtype t, N_Vector y, N_Vector ydot, booleantype jok, booleantype *jcurPtr, realtype gamma, void *f_data)
static int	cvodes_prec_solve (realtype t, N_Vector y, N_Vector ydot, N_Vector r, N_Vector z, realtype gamma, realtype delta, int lr, void *f_data)
int	solve (DenseMatrix &A, double *b, size_t nrhs=1, size_t ldb=0)
	Solve Ax = b. Array b is overwritten on exit with x. More...
int	solve (DenseMatrix &A, DenseMatrix &b)
	Solve Ax = b for multiple right-hand-side vectors. More...
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. More...
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. More...
int	invert (DenseMatrix &A, size_t nn=npos)
	invert A. A is overwritten with A^-1. More...
shared_ptr< Func1 >	newSumFunction (shared_ptr< Func1 > f1, shared_ptr< Func1 > f2)
	Sum of two functions. More...
shared_ptr< Func1 >	newDiffFunction (shared_ptr< Func1 > f1, shared_ptr< Func1 > f2)
	Difference of two functions. More...
shared_ptr< Func1 >	newProdFunction (shared_ptr< Func1 > f1, shared_ptr< Func1 > f2)
	Product of two functions. More...
shared_ptr< Func1 >	newRatioFunction (shared_ptr< Func1 > f1, shared_ptr< Func1 > f2)
	Ratio of two functions. More...
shared_ptr< Func1 >	newCompositeFunction (shared_ptr< Func1 > f1, shared_ptr< Func1 > f2)
	Composite of two functions. More...
shared_ptr< Func1 >	newTimesConstFunction (shared_ptr< Func1 > f1, double c)
	Product of function and constant. More...
shared_ptr< Func1 >	newPlusConstFunction (shared_ptr< Func1 > f1, double c)
	Sum of function and constant. More...
shared_ptr< Func1 >	newFunc1 (const string &func1Type, double coeff=1.)
	Create a new simple functor object (see Simple Functors). More...
shared_ptr< Func1 >	newFunc1 (const string &func1Type, const vector< double > &params)
	Create a new advanced functor object (see Advanced Functors). More...
shared_ptr< Func1 >	newFunc1 (const string &func1Type, const shared_ptr< Func1 > f1, const shared_ptr< Func1 > f2)
	Create a new compound functor object (see Compound Functors). More...
shared_ptr< Func1 >	newFunc1 (const string &func1Type, const shared_ptr< Func1 > f, double coeff)
	Create a new modified functor object (see Modified Functors). More...
double	linearInterp (double x, const vector< double > &xpts, const vector< double > &fpts)
	Linearly interpolate a function defined on a discrete grid. More...
double	trapezoidal (const Eigen::ArrayXd &f, const Eigen::ArrayXd &x)
	Numerical integration of a function using the trapezoidal rule. More...
double	basicSimpson (const Eigen::ArrayXd &f, const Eigen::ArrayXd &x)
	Numerical integration of a function using Simpson's rule. More...
double	simpson (const Eigen::ArrayXd &f, const Eigen::ArrayXd &x)
	Numerical integration of a function using Simpson's rule with flexibility of taking odd and even number of points. More...
double	numericalQuadrature (const string &method, const Eigen::ArrayXd &f, const Eigen::ArrayXd &x)
	Numerical integration of a function. More...
static int	ida_rhs (realtype t, N_Vector y, N_Vector ydot, N_Vector r, void *f_data)
	Function called by IDA to evaluate the residual, given y and ydot. More...
static void	ida_err (int error_code, const char *module, const char *function, char *msg, void *eh_data)
	Function called by IDA when an error is encountered instead of writing to stdout. More...
Integrator *	newIntegrator (const string &itype)
	Create new Integrator object. More...
double	polyfit (size_t n, size_t deg, const double *x, const double *y, const double *w, double *p)
	Fits a polynomial function to a set of data points. More...
shared_ptr< PreconditionerBase >	newPreconditioner (const string &precon)
	Create a Preconditioner object of the specified type. More...
static int	interp_est (const string &estString)
	Utility function to assign an integer value from a string for the ElectrolyteSpeciesType field. More...
vector< string >	elementVectorsFromSymbols ()
const vector< string > &	elementSymbols ()
	Get a vector of the atomic symbols of the elements defined in Cantera. More...
vector< string >	elementVectorsFromNames ()
const vector< string > &	elementNames ()
	Get a vector of the names of the elements defined in Cantera. More...
map< string, double >	mapAtomicWeights ()
const map< string, double > &	elementWeights ()
	Get a map with the element and isotope symbols and names as keys and weights as values. More...
double	getElementWeight (const string &ename)
	Get the atomic weight of an element. More...
double	getElementWeight (int atomicNumber)
	Get the atomic weight of an element. More...
string	getElementSymbol (const string &ename)
	Get the symbol for an element. More...
string	getElementSymbol (int atomicNumber)
	Get the symbol for an element. More...
string	getElementName (const string &ename)
	Get the name of an element. More...
string	getElementName (int atomicNumber)
	Get the name of an element. More...
int	getAtomicNumber (const string &ename)
	Get the atomic number for an element. More...
size_t	numElementsDefined ()
	Get the number of named elements defined in Cantera. More...
size_t	numIsotopesDefined ()
	Get the number of named isotopes defined in Cantera. More...
static void	check_nParams (const string &method, size_t nParams, size_t m_formPitzerTemp)
vector< double >	getSizedVector (const AnyMap &item, const string &key, size_t nCoeffs)
void	assignTrimmed (AnyMap &interaction, const string &key, vector< double > &values)
PDSS *	newPDSS (const string &model)
unique_ptr< Species >	newSpecies (const AnyMap &node)
	Create a new Species object from an AnyMap specification. More...
vector< shared_ptr< Species > >	getSpecies (const AnyValue &items)
	Generate Species objects for each item (an AnyMap) in items. More...
SpeciesThermoInterpType *	newSpeciesThermoInterpType (int type, double tlow, double thigh, double pref, const double *coeffs)
	Create a new SpeciesThermoInterpType object given a corresponding constant. More...
SpeciesThermoInterpType *	newSpeciesThermoInterpType (const string &type, double tlow, double thigh, double pref, const double *coeffs)
	Create a new SpeciesThermoInterpType object given a string. More...
void	setupSpeciesThermo (SpeciesThermoInterpType &thermo, const AnyMap &node)
void	setupNasaPoly (NasaPoly2 &thermo, const AnyMap &node)
void	setupShomatePoly (ShomatePoly2 &thermo, const AnyMap &node)
void	setupConstCp (ConstCpPoly &thermo, const AnyMap &node)
void	setupNasa9Poly (Nasa9PolyMultiTempRegion &thermo, const AnyMap &node)
void	setupMu0 (Mu0Poly &thermo, const AnyMap &node)
unique_ptr< SpeciesThermoInterpType >	newSpeciesThermo (const AnyMap &thermo_node)
	Create a new SpeciesThermoInterpType object using the specified parameters. More...
shared_ptr< ThermoPhase >	newThermoModel (const string &model)
	Create a new ThermoPhase instance. More...
shared_ptr< ThermoPhase >	newThermo (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
	Create a new ThermoPhase object and initialize it. More...
shared_ptr< ThermoPhase >	newThermo (const string &infile, const string &id="")
	Create and Initialize a ThermoPhase object from an input file. More...
void	addDefaultElements (ThermoPhase &thermo, const vector< string > &element_names)
void	addElements (ThermoPhase &thermo, const vector< string > &element_names, const AnyValue &elements, bool allow_default)
void	addSpecies (ThermoPhase &thermo, const AnyValue &names, const AnyValue &species)
void	setupPhase (ThermoPhase &phase, const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
	Initialize a ThermoPhase object. More...
double	quadInterp (double x0, double *x, double *y)
double	Frot (double tr, double sqtr)
	The Parker temperature correction to the rotational collision number. More...
void	setupGasTransportData (GasTransportData &tr, const AnyMap &node)
unique_ptr< TransportData >	newTransportData (const AnyMap &node)
	Create a new TransportData object from an AnyMap specification. More...
shared_ptr< Transport >	newTransport (shared_ptr< ThermoPhase > thermo, const string &model="default")
	Create a new Transport instance. More...
shared_ptr< FlowDevice >	newFlowDevice (const string &model)
	Create a FlowDevice object of the specified type. More...
shared_ptr< FlowDevice >	newFlowDevice3 (const string &model)
	Create a FlowDevice object of the specified type. More...
shared_ptr< ReactorBase >	newReactor (const string &model)
	Create a Reactor object of the specified type. More...
shared_ptr< ReactorBase >	newReactor3 (const string &model)
	Create a Reactor object of the specified type. More...
shared_ptr< WallBase >	newWall (const string &model)
	Create a WallBase object of the specified type. More...
shared_ptr< WallBase >	newWall3 (const string &model)
	Create a WallBase object of the specified type. More...
bool	usingSharedLibrary ()
	Returns true if Cantera was loaded as a shared library in the current application. More...
void	debuglog (const string &msg, int loglevel)
	Write a message to the log only if loglevel > 0. More...
template<typename... Args>
void	writelog (const string &fmt, const Args &... args)
	Write a formatted message to the screen. More...
template<typename... Args>
void	writelogf (const char *fmt, const Args &... args)
	Write a formatted message to the screen. More...
template<typename... Args>
void	warn_deprecated (const string &method, const string &msg, const Args &... args)
	Print a deprecation warning raised from method. More...
template<typename... Args>
void	warn (const string &warning, const string &method, const string &msg, const Args &... args)
	Print a generic warning raised from method. More...
template<typename... Args>
void	warn_user (const string &method, const string &msg, const Args &... args)
	Print a user warning raised from method as CanteraWarning. More...
template<class T >
T	clip (const T &value, const T &lower, const T &upper)
	Clip value such that lower <= value <= upper. More...
template<typename T >
int	sign (T x)
	Sign of a number. More...
template<class V >
double	dot4 (const V &x, const V &y)
	Templated Inner product of two vectors of length 4. More...
template<class V >
double	dot5 (const V &x, const V &y)
	Templated Inner product of two vectors of length 5. More...
template<class InputIter , class InputIter2 >
double	dot (InputIter x_begin, InputIter x_end, InputIter2 y_begin)
	Function that calculates a templated inner product. More...
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. More...
template<class D , class R >
R	poly6 (D x, R *c)
	Templated evaluation of a polynomial of order 6. More...
template<class D , class R >
R	poly8 (D x, R *c)
	Templated evaluation of a polynomial of order 8. More...
template<class D , class R >
R	poly5 (D x, R *c)
	Templated evaluation of a polynomial of order 5. More...
template<class D , class R >
R	poly4 (D x, R *c)
	Evaluates a polynomial of order 4. More...
template<class D , class R >
R	poly3 (D x, R *c)
	Templated evaluation of a polynomial of order 3. More...
template<class T , class U >
const U &	getValue (const map< T, U > &m, const T &key, const U &default_val)
	Const accessor for a value in a map. More...
template<class T , class U = int>
U	len (const T &container)
	Get the size of a container, cast to a signed integer type. More...
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 , class Indices >
static void	_resizeCoeffs (InputIter begin, InputIter end, Indices &ix)
template<class InputIter , class Vec1 , class Vec2 , class Vec3 >
static void	_derivatives (InputIter begin, InputIter end, const Vec1 &S, const Vec2 &R, Vec3 &jac)
template<class InputIter , class Vec1 , class Vec2 >
static void	_scale (InputIter begin, InputIter end, const Vec1 &in, Vec2 &out, double factor)
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_dgelss (size_t m, size_t n, size_t nrhs, doublereal *a, size_t lda, doublereal *b, size_t ldb, doublereal *s, doublereal rcond, size_t &rank, doublereal *work, int &lwork, 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)
template<class T = Domain1D>
shared_ptr< T >	newDomain (const string &domainType, shared_ptr< Solution > solution, const string &id="")
	Create a Domain object of the specified type. More...
Global Warning Settings
void	suppress_deprecation_warnings ()
	Globally disable printing of deprecation warnings. More...
void	make_deprecation_warnings_fatal ()
	Turns deprecation warnings into exceptions. More...
void	suppress_warnings ()
	Globally disable printing of (user) warnings. More...
bool	warnings_suppressed ()
	Returns true if warnings should be suppressed. More...
void	make_warnings_fatal ()
	Turns Cantera warnings into exceptions. More...
void	suppress_thermo_warnings (bool suppress=true)
	Globally disable printing of warnings about problematic thermo data, such as NASA polynomials with discontinuities at the midpoint temperature. More...
bool	thermo_warnings_suppressed ()
	Returns true if thermo warnings should be suppressed. More...
Cantera Version Information
string	version ()
	Returns the Cantera version. More...
string	gitCommit ()
	Returns the hash of the git commit from which Cantera was compiled, if known. More...

Variables
static std::mutex	dir_mutex
	Mutex for input directory access. More...
static std::mutex	app_mutex
	Mutex for creating singletons within the application object. More...
static std::mutex	msg_mutex
	Mutex for access to string messages. More...
static const char *	stars
int	BasisOptimize_print_lvl = 0
	External int that is used to turn on debug printing for the BasisOptimize program. More...
static const double	USEDBEFORE = -1
int	vcs_timing_print_lvl = 1
	Global hook for turning on and off time printing. More...
const double	DampFactor = sqrt(2.0)
const size_t	NDAMP = 7
static vector< atomicWeightData >	atomicWeightTable
	atomicWeightTable is a vector containing the atomic weights database. More...
static vector< isotopeWeightData >	isotopeWeightTable
	isotopeWeightTable is a vector containing the atomic weights database. More...
const double	T_c = 647.096
	Critical Temperature value (kelvin) More...
static const double	P_c = 22.064E6
	Critical Pressure (Pascals) More...
const double	Rho_c = 322.
	Value of the Density at the critical point (kg m-3) More...
static const double	R_water = 461.51805
const int	DeltaDegree = 6
static const double	Min_C_Internal = 0.001
	Constant to compare dimensionless heat capacities against zero. More...
const double	SmallNumber = 1.e-300
	smallest number to compare to zero. More...
const double	BigNumber = 1.e300
	largest number to compare to inf. More...
const double	Undef = -999.1234
	Fairly random number to be used to initialize variables against to see if they are subsequently defined. More...
const double	Tiny = 1.e-20
	Small number to compare differences of mole fractions against. More...
const size_t	npos = static_cast<size_t>(-1)
	index returned by functions to indicate "no position" More...
const int	LeftInlet = 1
const int	RightInlet = -1
const int	cEST_solvent = 0
	Electrolyte species type. More...
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	PHSCALE_PITZER = 0
	Scale to be used for the output of single-ion activity coefficients is that used by Pitzer. More...
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. More...
Numerical Constants
const double	Pi = 3.14159265358979323846
	Pi. More...
const double	Sqrt2 = 1.41421356237309504880
	Sqrt(2) More...
Defined Constants
These constants are defined by CODATA to have a particular value; see NIST Reference on Constants, Units, and Uncertainty.
const double	Avogadro = 6.02214076e26
	Avogadro's Number \( N_{\mathrm{A}} \) [number/kmol]. More...
const double	Boltzmann = 1.380649e-23
	Boltzmann constant \( k \) [J/K]. More...
const double	Planck = 6.62607015e-34
	Planck constant \( h \) [J-s]. More...
const double	ElectronCharge = 1.602176634e-19
	Elementary charge \( e \) [C]. More...
const double	lightSpeed = 299792458.0
	Speed of Light in a vacuum \( c \) [m/s]. More...
const double	OneAtm = 1.01325e5
	One atmosphere [Pa]. More...
const double	OneBar = 1.0E5
	One bar [Pa]. More...
Measured Constants
These constants are measured and reported by CODATA
const double	fineStructureConstant = 7.2973525693e-3
	Fine structure constant \( \alpha \) []. More...
const double	ElectronMass = 9.1093837015e-31
	Electron Mass \( m_e \) [kg]. More...
Derived Constants
These constants are found from the defined and measured constants
const double	GasConstant = Avogadro * Boltzmann
	Universal Gas Constant \( R_u \) [J/kmol/K]. More...
const double	logGasConstant = std::log(GasConstant)
const double	GasConst_cal_mol_K = GasConstant / 4184.0
	Universal gas constant in cal/mol/K. More...
const double	StefanBoltz = 2.0 * std::pow(Pi, 5) * std::pow(Boltzmann, 4) / (15.0 * std::pow(Planck, 3) * lightSpeed * lightSpeed)
	Stefan-Boltzmann constant \( \sigma \) [W/m2/K4]. More...
const double	Faraday = ElectronCharge * Avogadro
	Faraday constant \( F \) [C/kmol]. More...
const double	permeability_0 = 2 * fineStructureConstant * Planck / (ElectronCharge * ElectronCharge * lightSpeed)
	Permeability of free space \( \mu_0 \) [N/A2]. More...
const double	epsilon_0 = 1.0 / (lightSpeed * lightSpeed * permeability_0)
	Permittivity of free space \( \varepsilon_0 \) [F/m]. More...
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
CONSTANTS - Specification of the Molality convention
const int	cAC_CONVENTION_MOLAR = 0
	Standard state uses the molar convention. More...
const int	cAC_CONVENTION_MOLALITY = 1
	Standard state uses the molality convention. More...
CONSTANTS - Specification of the SS convention
const int	cSS_CONVENTION_TEMPERATURE = 0
	Standard state uses the molar convention. More...
const int	cSS_CONVENTION_VPSS = 1
	Standard state uses the molality convention. More...
const int	cSS_CONVENTION_SLAVE = 2
	Standard state thermodynamics is obtained from slave ThermoPhase objects. More...

Typedef Documentation

Composition

typedef map<string, double> Composition

Map from string names to doubles.

Used for defining species mole/mass fractions, elemental compositions, and reaction stoichiometries.

Definition at line 177 of file ct_defs.h.

VCS_FUNC_PTR

typedef double(* VCS_FUNC_PTR) (double xval, double Vtarget, int varID, void *fptrPassthrough, int *err)

Definition of the function pointer for the root finder.

see vcsUtil_root1d for a definition of how to use this.

Definition at line 79 of file vcs_internal.h.

Enumeration Type Documentation

MethodType

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 23 of file Integrator.h.

IterType

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 32 of file Integrator.h.

PreconditionerSide

enum PreconditionerSide

strong

Specifies the side of the system on which the preconditioner is applied.

Not all methods are supported by all integrators.

Enumerator
LEFT_PRECONDITION	No preconditioning.
RIGHT_PRECONDITION	Left side preconditioning.
BOTH_PRECONDITION	Right side preconditioning. Left and right side preconditioning

Definition at line 22 of file PreconditionerBase.h.

offset

enum offset

Offsets of solution components in the 1D solution array.

Enumerator
c_offset_U	axial velocity
c_offset_V	strain rate
c_offset_T	temperature
c_offset_L	(1/r)dP/dr
c_offset_E	electric field equation
c_offset_Y	mass fractions

Definition at line 23 of file StFlow.h.

ThermoBasis

enum ThermoBasis

strong

Differentiate between mole fractions and mass fractions for input mixture composition.

Definition at line 153 of file ThermoPhase.h.

Function Documentation

warn_deprecated()

void warn_deprecated	(	const string &	source,
		const AnyBase &	node,
		const string &	message
	)

A deprecation warning for syntax in an input file.

Definition at line 1926 of file AnyMap.cpp.

operator<<() [1/3]

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

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

a reference to the ostream.

Definition at line 100 of file Array.cpp.

operator*=()

void operator*=	(	Array2D &	m,
		double	a
	)

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 114 of file Array.cpp.

checkFinite() [1/2]

void checkFinite

(

const double

tmp

)

Check to see that a number is finite (not NaN, +Inf or -Inf)

Definition at line 15 of file checkFinite.cpp.

checkFinite() [2/2]

void checkFinite	(	const string &	name,
		double *	values,
		size_t	N
	)

Check to see that all elements in an array are finite.

Throws an exception if any element is NaN, +Inf, or -Inf

Parameters

name	Name to be used in the exception message if the check fails
values	Array of N values to be checked
N	Number of elements in values

Definition at line 28 of file checkFinite.cpp.

app()

static Application* Cantera::app ( )

static

Return a pointer to the application object.

Definition at line 20 of file global.cpp.

appdelete()

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 134 of file global.cpp.

thread_complete()

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 140 of file global.cpp.

loadExtension()

void loadExtension	(	const string &	extType,
		const string &	name
	)

Load an extension implementing user-defined models.

Parameters

extType	Specifies the interface / language of the extension, for example "python"
name	Specifies the name of the extension. The meaning of this parameter depends on the specific extension interface. For example, for Python extensions, this is the name of the Python module containing the models.

Since

New in Cantera 3.0

Definition at line 174 of file global.cpp.

loadExtensions()

void loadExtensions

(

const AnyMap &

node

)

Load extensions providing user-defined models from the extensions section of the given node.

See also

Application::loadExtension

Since

New in Cantera 3.0

Definition at line 179 of file global.cpp.

searchPythonVersions()

void searchPythonVersions

(

const string &

versions

)

Set the versions of Python to try when loading user-defined extensions, in order of preference.

Separate multiple versions with commas, for example "3.11,3.10".

Since

New in Cantera 3.0

Definition at line 189 of file global.cpp.

_equilflag()

int _equilflag

(

const char *

xy

)

map property strings to integers

Definition at line 20 of file ChemEquil.cpp.

operator<<() [2/3]

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

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

a reference to the ostream

Definition at line 825 of file MultiPhase.cpp.

vcs_l2norm()

double vcs_l2norm

(

const vector< double > &

vec

)

determine the l2 norm of a vector of doubles

Parameters

vec	vector of doubles

Returns

the l2 norm of the vector

Definition at line 19 of file vcs_util.cpp.

vcs_speciesType_string()

const char * vcs_speciesType_string	(	int	speciesStatus,
		int	length = 100
	)

Returns a const char string representing the type of the species given by the first argument.

Parameters

speciesStatus	Species status integer representing the type of the species.
length	Maximum length of the string to be returned. Shorter values will yield abbreviated strings. Defaults to a value of 100.

Definition at line 31 of file vcs_util.cpp.

vcs_doubleEqual()

bool vcs_doubleEqual	(	double	d1,
		double	d2
	)

Simple routine to check whether two doubles are equal up to roundoff error.

Currently it's set to check for 10 digits of relative accuracy.

Parameters

d1	first double
d2	second double

Returns

true if the doubles are "equal" and false otherwise

Definition at line 89 of file vcs_util.cpp.

hasChargedSpecies()

static bool Cantera::hasChargedSpecies ( const ThermoPhase *const  tPhase )

static

This function decides whether a phase has charged species or not.

Definition at line 763 of file vcs_VolPhase.cpp.

chargeNeutralityElement()

static bool Cantera::chargeNeutralityElement ( const ThermoPhase *const  tPhase )

static

This utility routine decides whether a Cantera ThermoPhase needs a constraint equation representing the charge neutrality of the phase.

It does this by searching for charged species. If it finds one, and if the phase needs one, then it returns true.

Definition at line 777 of file vcs_VolPhase.cpp.

newReaction() [1/2]

unique_ptr< Reaction > newReaction

(

const string &

type

)

Create a new empty Reaction object.

Parameters

type	string identifying type of reaction.

Definition at line 832 of file Reaction.cpp.

newReaction() [2/2]

unique_ptr< Reaction > newReaction	(	const AnyMap &	rxn_node,
		const Kinetics &	kin
	)

Create a new Reaction object using the specified parameters.

Parameters

rxn_node	AnyMap node describing reaction.
kin	kinetics manager

Definition at line 837 of file Reaction.cpp.

parseReactionEquation()

void parseReactionEquation	(	Reaction &	R,
		const string &	equation,
		const AnyBase &	reactionNode,
		const Kinetics *	kin
	)

Parse reaction equation.

Definition at line 842 of file Reaction.cpp.

getReactions()

vector< shared_ptr< Reaction > > getReactions	(	const AnyValue &	items,
		Kinetics &	kinetics
	)

Create Reaction objects for each item (an AnyMap) in items.

The species involved in these reactions must exist in the phases associated with the Kinetics object kinetics.

Definition at line 912 of file Reaction.cpp.

calcWeightedNorm()

static double calcWeightedNorm ( const double  wtX[], const double  dx[], size_t  dim  )

static

This function calculates the norm of an update, dx[], based on the weighted values of x.

Definition at line 518 of file solveSP.cpp.

calc_damping()

static double Cantera::calc_damping ( double  x[], double  dxneg[], size_t  dim, int *  label  )

static

This function calculates a damping factor for the Newton iteration update vector, dxneg, to insure that all site and bulk fractions, x, remain bounded between zero and one.

 dxneg[] = negative of the update vector.

The constant "APPROACH" sets the fraction of the distance to the boundary that the step can take. If the full step would not force any fraction outside of 0-1, then Newton's method is allowed to operate normally.

Definition at line 472 of file solveSP.cpp.

operator<<() [3/3]

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

a reference to the ostream

Definition at line 293 of file BandMatrix.cpp.

cvodes_err()

static void Cantera::cvodes_err ( int  error_code, const char *  module, const char *  function, char *  msg, void *  eh_data  )

static

Function called by CVodes when an error is encountered instead of writing to stdout.

Here, save the error message provided by CVodes so that it can be included in the subsequently raised CanteraError.

Definition at line 48 of file CVodesIntegrator.cpp.

solve() [1/2]

int solve	(	DenseMatrix &	A,
		double *	b,
		size_t	nrhs = 1,
		size_t	ldb = 0
	)

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

The solve function 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(s) to be solved.
nrhs	Number of right hand sides to solve
ldb	Leading dimension of b, if nrhs > 1

Definition at line 133 of file DenseMatrix.cpp.

solve() [2/2]

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 202 of file DenseMatrix.cpp.

multiply()

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

[in]	A	Dense Matrix A with M rows and N columns
[in]	b	vector b with length N
[out]	prod	vector prod length = M

Definition at line 207 of file DenseMatrix.cpp.

increment()

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

[in]	A	Dense Matrix A with M rows and N columns
[in]	b	vector b with length N
[out]	prod	vector prod length = M

Definition at line 212 of file DenseMatrix.cpp.

invert()

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 226 of file DenseMatrix.cpp.

basicSimpson()

double Cantera::basicSimpson	(	const Eigen::ArrayXd &	f,
		const Eigen::ArrayXd &	x
	)

Numerical integration of a function using Simpson's rule.

Only for odd number of points. This function is used only by calling simpson.

Vector x contains a monotonic sequence of grid points, and Vector f contains function values defined at these points. The size of x and f must be the same.

Parameters

f	vector of function value
x	vector of function coordinate

Definition at line 59 of file funcs.cpp.

ida_rhs()

static int Cantera::ida_rhs ( realtype  t, N_Vector  y, N_Vector  ydot, N_Vector  r, void *  f_data  )

static

Function called by IDA to evaluate the residual, given y and ydot.

IDA allows passing in a void* pointer to access external data. Instead of requiring the user to provide a residual function directly to IDA (which would require using the Sundials data types N_Vector, etc.), we define this function as the single function that IDA always calls. The real evaluation of the residual is done by the FuncEval::evalDae() method of an instance of a subclass of FuncEval that is passed into this function as the f_data parameter.

Definition at line 40 of file IdasIntegrator.cpp.

ida_err()

static void Cantera::ida_err ( int  error_code, const char *  module, const char *  function, char *  msg, void *  eh_data  )

static

Function called by IDA when an error is encountered instead of writing to stdout.

Here, save the error message provided by IDA so that it can be included in the subsequently raised CanteraError.

Definition at line 49 of file IdasIntegrator.cpp.

newPreconditioner()

shared_ptr< PreconditionerBase > newPreconditioner

(

const string &

precon

)

Create a Preconditioner object of the specified type.

Definition at line 35 of file PreconditionerFactory.cpp.

interp_est()

static int Cantera::interp_est ( const 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 256 of file DebyeHuckel.cpp.

elementSymbols()

const vector< string > & elementSymbols

(

)

Get a vector of the atomic symbols of the elements defined in Cantera.

Since

New in version 3.0

Definition at line 212 of file Elements.cpp.

elementNames()

const vector< string > & elementNames

(

)

Get a vector of the names of the elements defined in Cantera.

Since

New in version 3.0

Definition at line 227 of file Elements.cpp.

elementWeights()

const map< string, double > & elementWeights

(

)

Get a map with the element and isotope symbols and names as keys and weights as values.

This is a constant in the application so it is only generated once when it is first needed.

Since

New in version 3.0

Definition at line 246 of file Elements.cpp.

getElementWeight() [1/2]

double getElementWeight

(

const string &

ename

)

Get the atomic weight of an element.

Get the atomic weight of an element defined in Cantera by its symbol or by its name. This includes the named isotopes defined in Cantera.

Parameters

ename

String, name or symbol of the element

Returns

The atomic weight of the element

Exceptions

CanteraError

if a match for ename is not found or the element has no stable isotopes, and therefore no standard atomic weight

Definition at line 251 of file Elements.cpp.

getElementWeight() [2/2]

double getElementWeight

(

int

atomicNumber

)

Get the atomic weight of an element.

Get the atomic weight of an element defined in Cantera by its atomic number. The named isotopes cannot be accessed from this function, since the atomic number of the isotopes is the same as the regular element from which they are derived.

Parameters

atomicNumber

Integer, atomic number of the element

Returns

The atomic weight of the element

Exceptions

IndexError	if the passed atomic number less than 1 or larger than the number of elements defined
CanteraError	if the element has no stable isotopes, and therefore no standard atomic weight

Definition at line 275 of file Elements.cpp.

getElementSymbol() [1/2]

string getElementSymbol

(

const string &

ename

)

Get the symbol for an element.

Get the symbol for an element defined in Cantera by its name. This includes the named isotopes defined in Cantera.

Parameters

ename

String, name of the element

Returns

The symbol of the element in a string

Exceptions

CanteraError

if a match for ename is not found

Definition at line 289 of file Elements.cpp.

getElementSymbol() [2/2]

string getElementSymbol

(

int

atomicNumber

)

Get the symbol for an element.

Get the symbol for an element defined in Cantera by its atomic number. The named isotopes cannot be accessed from this function, since the atomic number of the isotopes is the same as the regular element from which they are derived.

Parameters

atomicNumber

Integer, atomic number of the element

Returns

The symbol of the element in a string

Exceptions

IndexError

if the passed atomic number less than 1 or larger than the number of elements defined

Definition at line 305 of file Elements.cpp.

getElementName() [1/2]

string getElementName

(

const string &

ename

)

Get the name of an element.

Get the name of an element defined in Cantera by its symbol. This includes the named isotopes defined in Cantera.

Parameters

ename

String, symbol for the element

Returns

The name of the element, in a string

Exceptions

CanteraError

if a match for ename is not found

Definition at line 314 of file Elements.cpp.

getElementName() [2/2]

string getElementName

(

int

atomicNumber

)

Get the name of an element.

Get the name of an element defined in Cantera by its atomic number. The named isotopes cannot be accessed from this function, since the atomic number of the isotopes is the same as the regular element from which they are derived.

Parameters

atomicNumber

Integer, atomic number of the element

Returns

The name of the element, in a string

Exceptions

CanteraError

IndexError if the passed atomic number less than 1 or larger than the number of elements defined

Definition at line 330 of file Elements.cpp.

getAtomicNumber()

int getAtomicNumber

(

const string &

ename

)

Get the atomic number for an element.

Get the atomic number of an element defined in Cantera by its symbol or name. This includes the named isotopes included in Cantera.

Parameters

ename

String, name or symbol of the element

Returns

The integer atomic number of the element

Exceptions

CanteraError

if a match for ename is not found

Definition at line 339 of file Elements.cpp.

numElementsDefined()

size_t numElementsDefined

(

)

Get the number of named elements defined in Cantera.

This array excludes named isotopes

Since

Type is size_t in Cantera 3.0

Definition at line 362 of file Elements.cpp.

numIsotopesDefined()

size_t numIsotopesDefined

(

)

Get the number of named isotopes defined in Cantera.

This array excludes the named elements

Since

Type is size_t in Cantera 3.0

Definition at line 367 of file Elements.cpp.

newSpecies()

unique_ptr< Species > newSpecies

(

const AnyMap &

node

)

Create a new Species object from an AnyMap specification.

Definition at line 105 of file Species.cpp.

getSpecies()

vector< shared_ptr< Species > > getSpecies

(

const AnyValue &

items

)

Generate Species objects for each item (an AnyMap) in items.

Definition at line 143 of file Species.cpp.

newSpeciesThermoInterpType() [1/2]

SpeciesThermoInterpType * newSpeciesThermoInterpType	(	int	type,
		double	tlow,
		double	thigh,
		double	pref,
		const double *	coeffs
	)

Create a new SpeciesThermoInterpType object given a corresponding constant.

Parameters

type	A constant specifying the type to be created
tlow	The lowest temperature at which the parameterization is valid
thigh	The highest temperature at which the parameterization is valid
pref	The reference pressure for the parameterization
coeffs	The array of coefficients for the parameterization

Returns

The pointer to the newly allocated SpeciesThermoInterpType object

Definition at line 27 of file SpeciesThermoFactory.cpp.

newSpeciesThermoInterpType() [2/2]

SpeciesThermoInterpType * newSpeciesThermoInterpType	(	const string &	type,
		double	tlow,
		double	thigh,
		double	pref,
		const double *	coeffs
	)

Create a new SpeciesThermoInterpType object given a string.

Parameters

type	String name for the species thermo type
tlow	The lowest temperature at which the parameterization is valid
thigh	The highest temperature at which the parameterization is valid
pref	The reference pressure for the parameterization
coeffs	The array of coefficients for the parameterization

Returns

the pointer to the newly allocated SpeciesThermoInterpType object

Definition at line 52 of file SpeciesThermoFactory.cpp.

newSpeciesThermo()

unique_ptr< SpeciesThermoInterpType > newSpeciesThermo

(

const AnyMap &

thermo_node

)

Create a new SpeciesThermoInterpType object using the specified parameters.

Parameters

thermo_node

An AnyMap specifying the model type (for example, "NASA") and any model parameters necessary to instantiate the object

Definition at line 186 of file SpeciesThermoFactory.cpp.

Frot()

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

The Parker temperature correction to the rotational collision number.

Parameters

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

Definition at line 27 of file MultiTransport.cpp.

newTransportData()

unique_ptr< TransportData > newTransportData

(

const AnyMap &

node

)

Create a new TransportData object from an AnyMap specification.

Definition at line 179 of file TransportData.cpp.

getValue()

const U& Cantera::getValue	(	const map< T, U > &	m,
		const T &	key,
		const U &	default_val
	)

Const accessor for a value in a map.

Definition at line 190 of file utilities.h.

ct_dtrcon()

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

• work must be dimensioned equal to greater than 3N
• iwork must be dimensioned equal to or greater than N

Definition at line 407 of file ctlapack.h.

Variable Documentation

dir_mutex

std::mutex dir_mutex

static

Mutex for input directory access.

Definition at line 33 of file application.cpp.

app_mutex

std::mutex app_mutex

static

Mutex for creating singletons within the application object.

Definition at line 36 of file application.cpp.

msg_mutex

std::mutex msg_mutex

static

Mutex for access to string messages.

Definition at line 85 of file application.cpp.

stars

const char* stars

static

Initial value:

= ("*****************************************"
                            "**************************************\n")

Definition at line 17 of file ctexceptions.cpp.

BasisOptimize_print_lvl

int BasisOptimize_print_lvl = 0

External int that is used to turn on debug printing for the BasisOptimize program.

Set this to 1 if you want debug printing from BasisOptimize.

Definition at line 15 of file BasisOptimize.cpp.

vcs_timing_print_lvl

int vcs_timing_print_lvl = 1

Global hook for turning on and off time printing.

Default is to allow printing. But, you can assign this to zero globally to turn off all time printing. This is helpful for test suite purposes where you are interested in differences in text files.

Definition at line 42 of file vcs_solve.cpp.

atomicWeightTable

static vector< atomicWeightData > atomicWeightTable

static

atomicWeightTable is a vector containing the atomic weights database.

atomicWeightTable is a static variable with scope limited to this file. It can only be referenced via the functions in this file.

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

Definition at line 64 of file Elements.cpp.

isotopeWeightTable

static vector< isotopeWeightData > isotopeWeightTable

static

Initial value:

{
    
    
    {"D",  "deuterium", 2.0141017781, 1},
    {"Tr", "tritium", 3.0160492820, 1},
    {"E", "electron", ElectronMass * Avogadro, 0},
}

isotopeWeightTable is a vector containing the atomic weights database.

isotopeWeightTable is a static variable with scope limited to this file. It can only be referenced via the functions in this file.

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

Definition at line 194 of file Elements.cpp.

T_c

const double T_c = 647.096

Critical Temperature value (kelvin)

Definition at line 21 of file WaterPropsIAPWS.cpp.

P_c

const double P_c = 22.064E6

static

Critical Pressure (Pascals)

Definition at line 23 of file WaterPropsIAPWS.cpp.

Rho_c

const double Rho_c = 322.

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

Definition at line 25 of file WaterPropsIAPWS.cpp.

Min_C_Internal

const double Min_C_Internal = 0.001

static

Constant to compare dimensionless heat capacities against zero.

Definition at line 476 of file MultiTransport.cpp.

SmallNumber

const double SmallNumber = 1.e-300

smallest number to compare to zero.

Definition at line 158 of file ct_defs.h.

BigNumber

const double BigNumber = 1.e300

largest number to compare to inf.

Definition at line 160 of file ct_defs.h.

Undef

const double Undef = -999.1234

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

Definition at line 164 of file ct_defs.h.

Tiny

const double 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 173 of file ct_defs.h.

npos

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

index returned by functions to indicate "no position"

Definition at line 180 of file ct_defs.h.

cEST_solvent

const int cEST_solvent = 0

Electrolyte species type.

Definition at line 18 of file electrolytes.h.

PHSCALE_PITZER

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 44 of file MolalityVPSSTP.h.

PHSCALE_NBS

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 69 of file MolalityVPSSTP.h.

cAC_CONVENTION_MOLAR

const int cAC_CONVENTION_MOLAR = 0

Standard state uses the molar convention.

Definition at line 135 of file ThermoPhase.h.

cAC_CONVENTION_MOLALITY

const int cAC_CONVENTION_MOLALITY = 1

Standard state uses the molality convention.

Definition at line 137 of file ThermoPhase.h.

cSS_CONVENTION_TEMPERATURE

const int cSS_CONVENTION_TEMPERATURE = 0

Standard state uses the molar convention.

Definition at line 144 of file ThermoPhase.h.

cSS_CONVENTION_VPSS

const int cSS_CONVENTION_VPSS = 1

Standard state uses the molality convention.

Definition at line 146 of file ThermoPhase.h.

cSS_CONVENTION_SLAVE

const int cSS_CONVENTION_SLAVE = 2

Standard state thermodynamics is obtained from slave ThermoPhase objects.

Definition at line 148 of file ThermoPhase.h.