Cantera Namespace Reference

Namespace for the Cantera kernel. More...

Classes
class	Application
	Class to hold global data. 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	PropertyCalculator
	Classes used by ChemEquil. More...
class	CVodeErr
	Exception thrown when a CVODE error is encountered. More...
class	CVodeInt
	Wrapper class for 'CVODE' integrator from LLNL. More...
class	ResidData
	A simple class to hold an array of parameter values and a pointer to an instance of a subclass of ResidEval. More...
struct	awData
class	ElementsFrozen
	Exception class to indicate a fixed set of elements. More...
class	NasaThermo
	A species thermodynamic property manager for the NASA polynomial parameterization with two temperature ranges. 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	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	MMCollisionInt
	Calculation of Collision integrals. 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	NotImplementedError
	An error indicating that an unimplemented function has been called. More...
class	FactoryBase
	Base class for factories. More...
class	Logger
	Base class for 'loggers' that write text messages to log files. More...
struct	timesConstant
	Unary operator to multiply the argument by a constant. More...
struct	CachedValue
class	ValueCache
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	Edge
	Convenience class which inherits from both EdgePhase and EdgeKinetics. 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
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_PROB
	Interface class for the vcs thermo equilibrium solver package, which generally describes the problem to be solved. 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
class	vcs_SpeciesProperties
	Properties of a single species. More...
class	vcs_VolPhase
	Phase information and Phase calculations for vcs. More...
class	IdealGasMix
	Convenience class which inherits from both IdealGasPhase and GasKinetics. More...
class	IncompressibleSolid
	Wrapper for ConstDensityThermo with constructor from file. More...
class	Interface
	An interface between multiple bulk phases. More...
class	AqueousKinetics
	Kinetics manager for elementary aqueous-phase chemistry. More...
class	BulkKinetics
	Partial specialization of Kinetics for chemistry in a single bulk phase. More...
class	EdgeKinetics
	Heterogeneous reactions at one-dimensional interfaces between multiple adjacent two-dimensional surfaces. More...
class	ElectrodeKinetics
	A kinetics manager for heterogeneous reaction mechanisms. More...
class	Enhanced3BConc
	Computes enhanced third-body concentrations. More...
class	ExtraGlobalRxn
	Class describing an extra global reaction, which is defined as a linear combination of actuals reactions, global or mass-action, creating a global stoichiometric result. More...
class	Falloff
	Base class for falloff function calculators. More...
class	Troe
	The 3- or 4-parameter Troe falloff parameterization. More...
class	SRI
	The SRI falloff function. 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	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...
struct	ReactionRules
	Rules for parsing and installing reactions. More...
class	RxnOrders
	forward orders 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	Reaction
	Intermediate class which stores data about a reaction and its rate parameterization so that it can be added to a Kinetics object. More...
class	ElementaryReaction
	A reaction which follows mass-action kinetics with a modified Arrhenius reaction rate. More...
class	ThirdBody
	A class for managing third-body efficiencies, including default values. More...
class	ThreeBodyReaction
	A reaction with a non-reacting third body "M" that acts to add or remove energy from the reacting species. More...
class	FalloffReaction
	A reaction that is first-order in [M] at low pressure, like a third-body reaction, but zeroth-order in [M] as pressure increases. More...
class	ChemicallyActivatedReaction
	A reaction where the rate decreases as pressure increases due to collisional stabilization of a reaction intermediate. More...
class	PlogReaction
	A pressure-dependent reaction parameterized by logarithmically interpolating between Arrhenius rate expressions at various pressures. More...
class	ChebyshevReaction
	A pressure-dependent reaction parameterized by a bi-variate Chebyshev polynomial in temperature and pressure. More...
struct	CoverageDependency
	Modifications to an InterfaceReaction rate based on a surface species coverage. More...
class	InterfaceReaction
	A reaction occurring on an interface (i.e. a SurfPhase or an EdgePhase) More...
class	ElectrochemicalReaction
	An interface reaction which involves charged species. More...
class	ReactionData
	Intermediate class which stores data about a reaction and its rate parameterization before adding the reaction to a Kinetics object. More...
class	SpeciesNode
	Nodes in reaction path graphs. More...
class	ReactionPathDiagram
	Reaction path diagrams (graphs). More...
class	ReactionStoichMgr
	Reaction mechanism stoichiometry manager. More...
class	RxnMolChange
	Class that includes some bookeeping entries for a reaction or a global reaction defined on a surface. More...
class	Arrhenius
	Arrhenius reaction rate type depends only on temperature. More...
class	SurfaceArrhenius
	An Arrhenius rate with coverage-dependent terms. More...
class	ExchangeCurrent
	Arrhenius reaction rate type depends only on temperature. More...
class	Plog
	Pressure-dependent reaction rate expressed by logarithmically interpolating between Arrhenius rate expressions at various pressures. More...
class	ChebyshevRate
	Pressure-dependent rate expression where the rate coefficient is expressed as a bivariate Chebyshev polynomial in temperature and pressure. 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	ThirdBodyCalc
	Calculate and apply third-body effects on reaction rates, including non- unity third-body efficiencies. More...
class	ThirdBodyMgr
class	Metal
	Wrapper for MetalPhase with constructor from file. 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
class	CVodesErr
	Exception thrown when a CVODES error is encountered. More...
class	CVodesIntegrator
	Wrapper class for 'cvodes' integrator from LLNL. 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	IDA_Err
	Exception thrown when a IDA error is encountered. 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	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	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	AxiStagnFlow
	A class for axisymmetric stagnation flows. More...
class	FreeFlame
	A class for freely-propagating premixed flames. More...
class	PureFluid
	Wrapper for PureFluidPhase with constructor from file. More...
class	Adsorbate
	An adsorbed surface species. More...
class	ConstCpPoly
	A constant-heat capacity species thermodynamic property manager class. More...
class	ConstDensityThermo
	Overloads the virtual methods of class ThermoPhase to implement the incompressible equation of state. 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
	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	MaskellSolidSolnPhase
	Class MaskellSolidSolnPhase represents a condensed phase non-ideal solution with 2 species following the thermodynamic model described in Maskell, Shaw, and Tye, Manganese Dioxide Electrode – IX, Electrochimica Acta 28(2) pp 231-235, 1983. 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	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_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
	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, species mass/mole fraction, and other generalized forces and intrinsic properties (such as electric potential) that define the thermodynamic state. 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	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	SimpleThermo
class	SingleSpeciesTP
	The SingleSpeciesTP class is a filter class for ThermoPhase. More...
class	Species
	Contains data about a single chemical species. 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	UnknownSpeciesThermo
	Unknown species thermo manager string error. More...
class	SpeciesThermoDuo
	This species thermo manager requires that all species have one of two parameterizations. More...
class	StatMech
	Statistical mechanics. 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
	A VPSSMgr where all species in the phase obey an ideal gas equation of state. More...
class	VPSSMgr_Water_ConstVol
	Handles the calculation of standard state thermo properties for real water and a set of species which have a constant molar volume pressure dependence. More...
class	VPSSMgr_Water_HKFT
	Manages standard state thermo properties for real water and a set of species which have the HKFT equation of state. 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	WaterPropsIAPWSphi
	Low level class for the real description 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	HighPressureGasTransport
	Class MultiTransport implements transport properties for high pressure gas mixtures. 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
	Class LiquidTransportParams holds transport model parameters relevant to transport in mixtures. More...
class	LTPspecies
	Class LTPspecies holds transport parameterizations 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	MultiTransport
	Class MultiTransport implements multicomponent transport properties for ideal gas mixtures. More...
class	PecosTransport
	Class PecosTransport implements mixture-averaged 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	SolidTransportData
	Class SolidTransportData holds transport parameters for a specific solid-phase species. More...
class	Tortuosity
	Specific Class to handle tortuosity corrections for diffusive transport in porous media using the Bruggeman exponent. More...
class	TortuosityPercolation
	This class implements transport coefficient corrections appropriate for porous media where percolation theory applies. More...
class	TortuosityMaxwell
	This class implements transport coefficient corrections appropriate for porous media with a dispersed phase. 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	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 flow controllers where the flow rate is equal to the flow rate of a "master" 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	FlowReactor
	Adiabatic flow in a constant-area duct. More...
class	IdealGasConstPressureReactor
	Class ConstPressureReactor is a class for constant-pressure reactors. More...
class	IdealGasReactor
	Class IdealGasReactor is a class for stirred reactors that is specifically optimized for ideal gases. More...
class	Reactor
	Class Reactor is a general-purpose class for stirred reactors. More...
class	ReactorBase
	Base class for stirred reactors. More...
class	ReactorNet
	A class representing a network of connected reactors. More...
class	Wall
	Represents a wall between between two ReactorBase objects. More...

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

Enumerations
enum	CT_RealNumber_Range_Behavior {   DONOTHING_CTRB = -1, CHANGE_OVERFLOW_CTRB, THROWON_OVERFLOW_CTRB, FENV_CHECK_CTRB,   THROWON_OVERFLOW_DEBUGMODEONLY_CTRB }
	Enum containing Cantera's behavior for situations where overflow or underflow of real variables may occur. More...
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 that are responsible for calculating the species standard state and reference-state thermodynamic properties. More...
enum	LiquidTranMixingModel {   LTI_MODEL_NOTSET =-1, 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, LTI_MODEL_NONE, LTI_MODEL_MULTIPLE }
	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, TP_DEFECTCONC, TP_DEFECTDIFF }
	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 standard state species properties. More...

Functions
cthreadId_t	getThisThreadId ()
static int	get_modified_time (const std::string &path)
void	checkFinite (const double tmp)
	Check to see that a number is finite (not NaN, +Inf or -Inf) More...
static string	pypath ()
	return the full path to the Python interpreter. More...
void	ct2ctml (const char *file, const int debug=0)
	Convert a cti file into a ctml file. More...
static std::string	call_ctml_writer (const std::string &text, bool isfile)
std::string	ct2ctml_string (const std::string &file)
	Get a string with the ctml representation of a cti file. More...
std::string	ct_string2ctml_string (const std::string &cti)
	Get a string with the ctml representation of a cti input string. More...
void	ck2cti (const std::string &in_file, const std::string &thermo_file="", const std::string &transport_file="", const std::string &id_tag="gas")
	Convert a Chemkin-format mechanism into a CTI file. More...
void	get_CTML_Tree (XML_Node *node, const std::string &file, const int debug=0)
	Read an ctml file from a file and fill up an XML tree. More...
XML_Node	getCtmlTree (const std::string &file)
	Read an ctml file from a file and fill up an XML tree. More...
bool	check_FENV_OverUnder_Flow ()
	Quick check on whether there has been an underflow or overflow condition in the floating point unit. More...
void	clear_FENV ()
	Clear all the flags for floating-point exceptions. More...
void	addInteger (XML_Node &node, const std::string &titleString, const int value, const std::string &unitsString="", const std::string &typeString="")
	This function adds a child node with the name, "integer", with a value consisting of a single integer. More...
void	addFloat (XML_Node &node, const std::string &titleString, const doublereal value, const std::string &unitsString="", const std::string &typeString="", const doublereal minval=Undef, const doublereal maxval=Undef)
	This function adds a child node with the name, "float", with a value consisting of a single floating point number. More...
void	addFloatArray (XML_Node &node, const std::string &titleString, const size_t n, const doublereal *const values, const std::string &unitsString="", const std::string &typeString="", const doublereal minval=Undef, const doublereal maxval=Undef)
	This function adds a child node with the name, "floatArray", with a value consisting of a comma separated list of floats. More...
void	addNamedFloatArray (XML_Node &parentNode, const std::string &name, const size_t n, const doublereal *const vals, const std::string units="", const std::string type="", const doublereal minval=Undef, const doublereal maxval=Undef)
	This function adds a child node with the name given by the first parameter with a value consisting of a comma separated list of floats. More...
void	addString (XML_Node &node, const std::string &titleString, const std::string &valueString, const std::string &typeString="")
	This function adds a child node with the name string with a string value to the current node. More...
XML_Node *	getByTitle (const XML_Node &node, const std::string &title)
	Search the child nodes of the current node for an XML Node with a Title attribute of a given name. More...
std::string	getChildValue (const XML_Node &parent, const std::string &nameString)
	This function reads a child node with the name, nameString, and returns its XML value as the return string. More...
void	getString (const XML_Node &node, const std::string &titleString, std::string &valueString, std::string &typeString)
	This function reads a child node with the name string with a specific title attribute named titleString. More...
void	getNamedStringValue (const XML_Node &node, const std::string &nameString, std::string &valueString, std::string &typeString)
	This function attempts to read a named child node and returns with the contents in the value string. More...
void	getIntegers (const XML_Node &node, std::map< std::string, int > &v)
	Get a vector of integer values from a child element. More...
doublereal	getFloat (const XML_Node &parent, const std::string &name, const std::string &type="")
	Get a floating-point value from a child element. More...
doublereal	getFloatCurrent (const XML_Node &currXML, const std::string &type="")
	Get a floating-point value from the current XML element. More...
bool	getOptionalFloat (const XML_Node &parent, const std::string &name, doublereal &fltRtn, const std::string &type="")
	Get an optional floating-point value from a child element. More...
doublereal	getFloatDefaultUnits (const XML_Node &parent, const std::string &name, const std::string &defaultUnits, const std::string &type="toSI")
	Get a floating-point value from a child element with a defined units field. More...
bool	getOptionalModel (const XML_Node &parent, const std::string &nodeName, std::string &modelName)
	Get an optional model name from a named child node. More...
int	getInteger (const XML_Node &parent, const std::string &name)
	Get an integer value from a child element. More...
size_t	getFloatArray (const XML_Node &node, std::vector< doublereal > &v, const bool convert=true, const std::string &unitsString="", const std::string &nodeName="floatArray")
	This function reads the current node or a child node of the current node with the default name, "floatArray", with a value field consisting of a comma separated list of floats. More...
void	getMap (const XML_Node &node, std::map< std::string, std::string > &m)
	This routine is used to interpret the value portions of XML elements that contain colon separated pairs. More...
int	getPairs (const XML_Node &node, std::vector< std::string > &key, std::vector< std::string > &val)
	This function interprets the value portion of an XML element as a series of "Pairs" separated by white space. More...
void	getMatrixValues (const XML_Node &node, const std::vector< std::string > &keyStringRow, const std::vector< std::string > &keyStringCol, Array2D &returnValues, const bool convert=true, const bool matrixSymmetric=false)
	This function interprets the value portion of an XML element as a series of "Matrix ids and entries" separated by white space. More...
void	getStringArray (const XML_Node &node, std::vector< std::string > &v)
	This function interprets the value portion of an XML element as a string. More...
static Application *	app ()
	Return a pointer to the application object. More...
void	setLogger (Logger *logwriter)
	Install a logger. More...
void	writelog (const std::string &msg)
	Write a message to the screen. More...
void	writelogf (const char *fmt,...)
	Write a formatted 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	error (const std::string &msg)
	Write an error message and quit. More...
void	warn_deprecated (const std::string &method, const std::string &extra="")
	Print a warning indicating that method is deprecated. More...
void	suppress_deprecation_warnings ()
	Globally disable printing of deprecation warnings. 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...
XML_Node *	get_XML_File (const std::string &file, int debug=0)
	Return a pointer to the XML tree for a Cantera input file. More...
XML_Node *	get_XML_from_string (const std::string &text)
	Read a CTI or CTML string and fill up an XML tree. More...
void	close_XML_File (const std::string &file)
	Close an XML File. More...
int	nErrors ()
	Return the number of errors that have been encountered so far. More...
void	popError ()
	Discard the last error message. More...
string	lastErrorMessage ()
	Retrieve the last error message in a string. More...
void	showErrors (std::ostream &f)
	Prints all of the error messages to an ostream. More...
void	showErrors ()
	Prints all of the error messages using writelog. More...
void	setError (const std::string &r, const std::string &msg)
	Set an error condition in the application class without throwing an exception. More...
void	addDirectory (const std::string &dir)
	Add a directory to the data file search path. More...
std::string	findInputFile (const std::string &name)
	Find an input file. More...
doublereal	toSI (const std::string &unit)
	Return the conversion factor to convert unit std::string 'unit' to SI units. More...
doublereal	actEnergyToSI (const std::string &unit)
	Return the conversion factor to convert activation energy unit std::string 'unit' to Kelvin. More...
string	canteraRoot ()
	Returns root directory where Cantera is installed. More...
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. More...
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. More...
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. More...
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. More...
void	outputTEC (std::ostream &s, const std::string &title, const std::vector< std::string > &names, const Array2D &data)
	Write a Tecplot data file. More...
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. More...
std::string	fp2str (const double x, const std::string &fmt="%g")
	Convert a double into a c++ string. More...
std::string	int2str (const int n, const std::string &fmt="%d")
	Convert an int to a string using a format converter. More...
std::string	int2str (const size_t n)
	Convert an unsigned integer to a string. More...
std::string	vec2str (const vector_fp &v, const std::string &fmt="%g", const std::string &sep=", ")
	Convert a vector to a string (separated by commas) More...
std::string	lowercase (const std::string &s)
	Cast a copy of a string to lower case. More...
static int	firstChar (const std::string &s)
	Return the position of the first printable character in the string. More...
static int	lastChar (const std::string &s)
	Return the position of the last printable character in the string. More...
std::string	stripws (const std::string &s)
	Strip the leading and trailing white space from a string. More...
std::string	stripnonprint (const std::string &s)
	Strip non-printing characters wherever they are. More...
compositionMap	parseCompString (const std::string &ss, const std::vector< std::string > &names=std::vector< std::string >())
	Parse a composition string into a map consisting of individual key:composition pairs. More...
void	split (const std::string &ss, std::vector< std::string > &w)
	Parse a composition string into individual key:composition pairs. More...
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. More...
std::string	getBaseName (const std::string &fullPath)
	Get the file name without the path or extension. More...
int	intValue (const std::string &val)
	Translate a string into one integer value. More...
doublereal	fpValue (const std::string &val)
	Translate a string into one doublereal value. More...
doublereal	fpValueCheck (const std::string &val)
	Translate a string into one doublereal value, with error checking. More...
std::string	logfileName (const std::string &infile)
	Generate a logfile name based on an input file name. More...
std::string	wrapString (const std::string &s, const int len=70)
	Line wrap a string via a copy operation. More...
std::string	parseSpeciesName (const std::string &nameStr, std::string &phaseName)
	Parse a name string, separating out the phase name from the species name. More...
doublereal	strSItoDbl (const std::string &strSI)
	Interpret one or two token string as a single double. More...
static std::string::size_type	findFirstWS (const std::string &val)
	Find the first white space in a string. More...
static std::string::size_type	findFirstNotOfWS (const std::string &val)
	Find the first non-white space in a string. More...
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. More...
void	copyString (const std::string &source, char *dest, size_t length)
	Copy the contents of a std::string into a char array of a given length. More...
static string::size_type	findUnbackslashed (const 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. More...
XML_Node *	findXMLPhase (XML_Node *root, const std::string &phaseName)
	Search an XML_Node tree for a named phase XML_Node. More...
int	_equilflag (const char *xy)
	map property strings to integers More...
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. More...
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. More...
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. More...
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. More...
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. More...
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. More...
int	vcs_Cantera_to_vprob (MultiPhase *mphase, VCS_PROB *vprob)
	Translate a MultiPhase object into a VCS_PROB problem definition object. More...
int	vcs_Cantera_update_vprob (MultiPhase *mphase, VCS_PROB *vprob)
	Translate a MultiPhase information into a VCS_PROB problem definition object. More...
static int	basisOptMax1 (const double *const molNum, const int n)
static void	print_funcEval (FILE *fp, double xval, double fval, int its)
int	vcsUtil_root1d (double xmin, double xmax, size_t itmax, VCS_FUNC_PTR func, void *fptrPassthrough, double FuncTargVal, int varID, double *xbest, int printLvl=0)
	One dimensional root finder. More...
static void	printProgress (const vector< string > &spName, const vector< double > &soln, const vector< double > &ff)
double	vcs_l2norm (const std::vector< double > vec)
	determine the l2 norm of a vector of doubles More...
size_t	vcs_optMax (const double *x, const double *xSize, size_t j, size_t n)
	Finds the location of the maximum component in a double vector. More...
int	vcs_max_int (const int *vector, int length)
	Returns the maximum integer in a list. More...
double	vcsUtil_gasConstant (int mu_units)
	Returns the value of the gas constant in the units specified by parameter. 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...
void	vcs_print_stringTrunc (const char *str, size_t space, int alignment)
	Print a string within a given space limit. More...
bool	vcs_doubleEqual (double d1, double d2)
	Simple routine to check whether two doubles are equal up to roundoff error. More...
std::string	string16_EOSType (int EOSType)
	Return a string representing the equation of state. 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)
static void	erase_vd (std::vector< doublereal > &m_vec, int index)
static void	erase_vi (std::vector< int > &m_vec, int index)
static void	addV (int kkinspec, double ps, std::vector< int > &m_Products, std::vector< doublereal > &m_ProductStoich)
	add the species into the list of products or reactants More...
shared_ptr< Falloff >	newFalloff (int type, const vector_fp &c)
	Return a pointer to a new falloff function calculator. More...
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. More...
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. More...
static void	getArrhenius (const XML_Node &node, int &labeled, doublereal &A, doublereal &b, doublereal &E)
	getArrhenius() parses the XML element called Arrhenius. More...
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. More...
static void	getCoverageDependence (const XML_Node &node, thermo_t &surfphase, ReactionData &rdata)
	Read the XML data concerning the coverage dependence of an interfacial reaction. More...
static void	getFalloff (const XML_Node &f, ReactionData &rdata)
	Get falloff parameters for a reaction. More...
static void	getEfficiencies (const XML_Node &eff, Kinetics &kin, ReactionData &rdata, const ReactionRules &rules)
	Get the enhanced collision efficiencies. More...
void	getRateCoefficient (const XML_Node &kf, Kinetics &kin, ReactionData &rdata, const ReactionRules &rules)
	Read the rate coefficient data from the XML file. More...
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. More...
bool	installReactionArrays (const XML_Node &p, Kinetics &kin, std::string default_phase, bool check_for_duplicates=false)
	Install information about reactions into the kinetics object, kin. More...
bool	importKinetics (const XML_Node &phase, std::vector< ThermoPhase * > th, Kinetics *kin)
	Import a reaction mechanism for a phase or an interface. More...
bool	buildSolutionFromXML (XML_Node &root, const std::string &id, const std::string &nm, ThermoPhase *th, Kinetics *kin)
	Build a single-phase ThermoPhase object with associated kinetics mechanism. More...
Arrhenius	readArrhenius (const XML_Node &arrhenius_node)
void	readFalloff (FalloffReaction &R, const XML_Node &rc_node)
	Parse falloff parameters, given a rateCoeff node. More...
void	readEfficiencies (ThirdBody &tbody, const XML_Node &rc_node)
void	setupReaction (Reaction &R, const XML_Node &rxn_node)
void	setupElementaryReaction (ElementaryReaction &R, const XML_Node &rxn_node)
void	setupThreeBodyReaction (ThreeBodyReaction &R, const XML_Node &rxn_node)
void	setupFalloffReaction (FalloffReaction &R, const XML_Node &rxn_node)
void	setupChemicallyActivatedReaction (ChemicallyActivatedReaction &R, const XML_Node &rxn_node)
void	setupPlogReaction (PlogReaction &R, const XML_Node &rxn_node)
void	setupChebyshevReaction (ChebyshevReaction &R, const XML_Node &rxn_node)
void	setupInterfaceReaction (InterfaceReaction &R, const XML_Node &rxn_node)
void	setupElectrochemicalReaction (ElectrochemicalReaction &R, const XML_Node &rxn_node)
shared_ptr< Reaction >	newReaction (const XML_Node &rxn_node)
	Create a new Reaction object for the reaction defined in rxn_node More...
std::vector< shared_ptr < Reaction > >	getReactions (const XML_Node &node)
	Create Reaction objects for all <reaction> nodes in an XML document. More...
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. More...
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. 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...
DAE_Solver *	newDAE_Solver (const std::string &itype, ResidJacEval &f)
	Factor method for choosing a DAE solver. More...
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...
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. More...
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. More...
Integrator *	newIntegrator (const std::string &itype)
static void	print_funcEval (FILE *fp, doublereal xval, doublereal fval, int its)
	Print out a form for the current function evaluation. More...
static doublereal	calcWeightedNorm (const doublereal[], const doublereal dx[], size_t)
static int	interp_est (const std::string &estString)
	Utility function to assign an integer value from a string for the ElectrolyteSpeciesType field. More...
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. More...
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. More...
doublereal	xlogx (doublereal x)
Mu0Poly *	newMu0ThermoFromXML (const XML_Node &Mu0Node)
	Install a Mu0 polynomial thermodynamic reference state. More...
static doublereal	JoyceDixon (doublereal r)
shared_ptr< Species >	newSpecies (const XML_Node &species_node)
	Create a new Species object from a 'species' XML_Node. More...
std::vector< shared_ptr < Species > >	getSpecies (const XML_Node &node)
	Generate Species objects for all <species> nodes in an XML document. More...
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. 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 std::string &type, double tlow, double thigh, double pref, const double *coeffs)
	Create a new SpeciesThermoInterpType object given a string. More...
static SpeciesThermoInterpType *	newNasaThermoFromXML (vector< XML_Node * > nodes)
	Create a NASA polynomial thermodynamic property parameterization for a species from a set ! of XML nodes. More...
SpeciesThermoInterpType *	newShomateForMineralEQ3 (const XML_Node &MinEQ3node)
	Create a Shomate polynomial from an XML node giving the 'EQ3' coefficients. More...
static SpeciesThermoInterpType *	newShomateThermoFromXML (vector< XML_Node * > &nodes)
	Create a Shomate polynomial thermodynamic property parameterization for a species. More...
static SpeciesThermoInterpType *	newConstCpThermoFromXML (XML_Node &f)
	Create a "simple" constant heat capacity thermodynamic property parameterization for a ! species. More...
static SpeciesThermoInterpType *	newNasa9ThermoFromXML (const std::vector< XML_Node * > &tp)
	Create a NASA9 polynomial thermodynamic property parameterization for a species. More...
static StatMech *	newStatMechThermoFromXML (XML_Node &f)
	Create a stat mech based property solver for a species. More...
static SpeciesThermoInterpType *	newAdsorbateThermoFromXML (const XML_Node &f)
	Create an Adsorbate polynomial thermodynamic property parameterization for a species. More...
SpeciesThermoInterpType *	newSpeciesThermoInterpType (const XML_Node &thermoNode)
	Create a new SpeciesThermoInterpType object from XML_Node. More...
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. More...
SpeciesThermo *	newSpeciesThermoMgr (const 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. More...
SpeciesThermo *	newSpeciesThermoMgr (std::vector< XML_Node * > spDataNodeList, SpeciesThermoFactory *f=0)
	Function to return SpeciesThermo manager. More...
std::string	eosTypeString (int ieos, int length=100)
	Translate the eosType id into a string. More...
ThermoPhase *	newPhase (XML_Node &phase)
	Create a new ThermoPhase object and initializes it according to the XML tree. More...
ThermoPhase *	newPhase (const std::string &infile, std::string id="")
	Create and Initialize a ThermoPhase object from an XML input file. More...
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. More...
bool	importPhase (XML_Node &phase, ThermoPhase *th, SpeciesThermoFactory *spfactory=0)
	Import a phase information into an empty ThermoPhase object. More...
void	installElements (Phase &th, const XML_Node &phaseNode)
	Add the elements given in an XML_Node tree to the specified phase. More...
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. More...
const XML_Node *	speciesXML_Node (const std::string &kname, const XML_Node *phaseSpeciesData)
	Search an XML tree for species data. More...
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. More...
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. More...
VPSSMgr *	newVPSSMgr (VPStandardStateTP *vp_ptr, XML_Node *phaseNode_ptr, std::vector< XML_Node * > &spDataNodeList, VPSSMgrFactory *f=0)
	Function to return VPSSMgr manager. More...
static void	getArrhenius (const XML_Node &node, doublereal &A, doublereal &b, doublereal &E)
	Parses the XML element called Arrhenius. More...
doublereal	quadInterp (doublereal x0, doublereal *x, doublereal *y)
doublereal	Frot (doublereal tr, doublereal sqtr)
	The Parker temperature correction to the rotational collision number. More...
void	setupGasTransportData (GasTransportData &tr, const XML_Node &tr_node)
shared_ptr< TransportData >	newTransportData (const XML_Node &transport_node)
	Create a new TransportData object from a 'transport' XML_Node. More...
Transport *	newTransportMgr (const std::string &transportModel="", thermo_t *thermo=0, int loglevel=0, TransportFactory *f=0, int ndim=1)
	Create a new transport manager instance. More...
Transport *	newDefaultTransportMgr (thermo_t *thermo, int loglevel=0, TransportFactory *f=0)
	Create a new transport manager instance. More...
std::ostream &	operator<< (std::ostream &s, const Array2D &m)
	Output the current contents of the Array2D object. More...
void	operator*= (Array2D &m, doublereal a)
	Overload the times equals operator for multiplication of a matrix and a scalar. More...
void	operator+= (Array2D &x, const Array2D &y)
	Overload the plus equals operator for addition of one matrix with another. More...
void	writelog (const std::string &msg, int loglevel)
	Write a message to the log only if loglevel > 0. 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. Returns -1 if x < 0, 1 if x > 0 and 0 if x == 0. More...
template<class V >
doublereal	dot4 (const V &x, const V &y)
	Templated Inner product of two vectors of length 4. More...
template<class V >
doublereal	dot5 (const V &x, const V &y)
	Templated Inner product of two vectors of length 5. More...
template<class V >
doublereal	dot6 (const V &x, const V &y)
	Templated Inner product of two vectors of length 6. More...
template<class InputIter , class InputIter2 >
doublereal	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 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. More...
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) More...
template<class InputIter >
doublereal	absmax (InputIter begin, InputIter end)
	The maximum absolute value (templated version) More...
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) More...
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. More...
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. More...
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. More...
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. More...
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. More...
template<class InputIter >
doublereal	sum_xlogx (InputIter begin, InputIter end)
	Compute \[ \sum_k x_k \log x_k. \] . More...
template<class InputIter1 , class InputIter2 >
doublereal	sum_xlogQ (InputIter1 begin, InputIter1 end, InputIter2 Q_begin)
	Compute \[ \sum_k x_k \log Q_k. \] . More...
template<class OutputIter >
void	scale (int N, double alpha, OutputIter x)
	Scale a templated vector by a constant 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	poly10 (D x, R *c)
	Templated evaluation of a polynomial of order 10. 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 D >
void	deepStdVectorPointerCopy (const std::vector< D * > &fromVec, std::vector< D * > &toVec)
	Templated deep copy of a std vector of pointers. More...
template<class T , class U >
const U &	getValue (const std::map< T, U > &m, const T &key)
	Const accessor for a value in a std::map. More...
template<class T , class U >
const U &	getValue (const std::map< T, U > &m, const T &key, const U &default_val)
	Const accessor for a value in a std::map. More...
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. More...
template<class T >
void	divide_each (T &x, const T &y)
	Divide each element of x by the corresponding element of y. More...
template<class T >
void	multiply_each (T &x, const T &y)
	Multiply each element of x by the corresponding element of y. More...
template<class T , class S >
void	scale (T &x, S scale_factor)
	Multiply each element of x by scale_factor. More...
template<class T >
doublereal	dot_product (const T &x, const T &y)
	Return the templated dot product of two objects. More...
template<class T >
doublereal	dot_ratio (const T &x, const T &y)
	Returns the templated dot ratio of two objects. More...
template<class T >
void	add_each (T &x, const T &y)
	Returns a templated addition operation of two objects. More...
template<class InputIter , class S >
doublereal	_dot_ratio (InputIter x_begin, InputIter x_end, InputIter y_begin, S start_value)
	Templated dot ratio class. More...
template<class T >
T	absmax (const std::vector< T > &v)
	Finds the entry in a vector with maximum absolute value, and return this value. More...
template<class T >
std::ostream &	operator<< (std::ostream &os, const std::vector< T > &v)
	Write a vector to a stream. More...
std::ostream &	operator<< (std::ostream &s, Cantera::MultiPhase &x)
	Function to output a MultiPhase description to a stream. More...
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. More...
size_t	ElemRearrange (size_t nComponents, const vector_fp &elementAbundances, MultiPhase *mphase, std::vector< size_t > &orderVectorSpecies, std::vector< size_t > &orderVectorElements)
	Handles the potential rearrangement of the constraint equations represented by the Formula Matrix. More...
Interface *	importInterface (const std::string &infile, const std::string &id, std::vector< Cantera::ThermoPhase * > phases)
	Import an instance of class Interface from a specification in an input file. More...
Kinetics *	newKineticsMgr (XML_Node &phase, std::vector< ThermoPhase * > th, KineticsFactory *f=0)
	Create a new kinetics manager. More...
Kinetics *	newKineticsMgr (const std::string &model, KineticsFactory *f=0)
	Create a new kinetics manager. More...
static doublereal	ppow (doublereal x, doublereal order)
static std::string	fmt (const 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, const std::string &r, std::map< size_t, std::string > &out)
template<class InputIter >
static void	_writeDecrementSpecies (InputIter begin, InputIter end, const std::string &r, std::map< size_t, std::string > &out)
template<class InputIter >
static void	_writeIncrementReaction (InputIter begin, InputIter end, const std::string &r, std::map< size_t, std::string > &out)
template<class InputIter >
static void	_writeDecrementReaction (InputIter begin, InputIter end, const std::string &r, std::map< size_t, std::string > &out)
template<class InputIter >
static void	_writeMultiply (InputIter begin, InputIter end, const 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_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)
ThermoPhase *	newThermoPhase (const std::string &model, ThermoFactory *f=0)
	Create a new thermo manager instance. More...
ReactorBase *	newReactor (const std::string &model, ReactorFactory *f=0)

Variables
static mutex_t	dir_mutex
	Mutex for input directory access. More...
static mutex_t	app_mutex
	Mutex for creating singletons within the application object. More...
static mutex_t	xml_mutex
	Mutex for controlling access to XML file storage. More...
static mutex_t	msg_mutex
	Mutex for access to string messages. More...
static const char *	stars = "***********************************************************************\n"
std::string	FP_Format = "%23.15E"
int	BasisOptimize_print_lvl = 0
	External int that is used to turn on debug printing for the BasisOptimze program. More...
static char	pprefix [20] = " --- vcs_inest: "
int	vcs_timing_print_lvl = 1
	Global hook for turning on and off time printing. More...
const double	DampFactor = 4
	Dampfactor is the factor by which the damping factor is reduced by when a reduction in step length is warranted. More...
const int	NDAMP = 10
	Number of damping steps that are carried out before the solution is deemed a failure. More...
static struct awData	aWTable []
	aWTable is a vector containing the atomic weights database. More...
static int	ntypes = 27
	Define the number of ThermoPhase types for use in this factory routine. More...
static string	_types []
	Define the string name of the ThermoPhase types that are handled by this factory routine. More...
static int	_itypes []
	Define the integer id of the ThermoPhase types that are handled by this factory routine. More...
static const doublereal	H [4] = {1., 0.978197, 0.579829, -0.202354}
static const doublereal	Hij [6][7]
static const doublereal	rhoStar = 317.763
static const doublereal	presStar = 22.115E6
const doublereal	T_c = 647.096
	Critical Temperature value (kelvin) More...
static const doublereal	P_c = 22.064E6
	Critical Pressure (Pascals) More...
const doublereal	Rho_c = 322.
	Value of the Density at the critical point (kg m-3) More...
static const doublereal	M_water = 18.015268
	Molecular Weight of water that is consistent with the paper (kg kmol-1) More...
static const doublereal	Rgas = 8.314371E3
	Gas constant that is quoted in the paper. More...
const int	DeltaDegree = 6
static const doublereal	Min_C_Internal = 0.001
	Constant to compare dimensionless heat capacities against zero. More...
static int	ntypes = 6
static string	_types []
static int	_itypes []
const doublereal	Pi = 3.14159265358979323846
	Pi. More...
const doublereal	SmallNumber = 1.e-300
	smallest number to compare to zero. More...
const doublereal	BigNumber = 1.e300
	largest number to compare to inf. More...
const doublereal	MaxExp = 690.775527898
	largest x such that exp(x) is valid More...
const doublereal	Undef = -999.1234
	Fairly random number to be used to initialize variables against to see if they are subsequently defined. More...
const doublereal	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 std::string	CTML_Version = "1.4.1"
	const Specifying the CTML version number More...
int	ChemEquil_print_lvl = 0
const int	NONE = 0
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. 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	cHMWSoln0 = 45010
	eosTypes returned for this ThermoPhase Object More...
const int	cHMWSoln1 = 45011
const int	cHMWSoln2 = 45012
const int	cDebyeHuckel0 = 46010
	eosTypes returned for this ThermoPhase Object More...
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. More...
const int	cNASA = 1
const int	cShomate = 2
const int	cNASA96 = 3
const int	cHarmonicOsc = 4
const int	cIdealGas = 1
	Equation of state types: More...
const int	cIncompressible = 2
const int	cSurf = 3
	A surface phase. Used by class SurfPhase. More...
const int	cMetal = 4
	A metal phase. More...
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. More...
const int	cFixedChemPot = 70
	Stoichiometric compound with a constant chemical potential. More...
const int	cIdealSolidSolnPhase = 5009
	Constant partial molar volume solution IdealSolidSolnPhase.h. More...
const int	cMaskellSolidSolnPhase = 5010
const int	cHMW = 40
	HMW - Strong electrolyte using the Pitzer formulation. More...
const int	cDebyeHuckel = 50
	DebyeHuckel - Weak electrolyte using various Debye-Huckel formulations. More...
const int	cIdealMolalSoln = 60
	IdealMolalSoln - molality based solution with molality-based act coeffs of 1. More...
const int	cIdealSolnGasVPSS = 500
const int	cIdealSolnGasVPSS_iscv = 501
const int	cMixtureFugacityTP = 700
	Fugacity Models. More...
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. More...
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	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. 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...
const int	cElectron = 0
const int	cHole = 1
const VelocityBasis	VB_MASSAVG = -1
	Diffusion velocities are based on the mass averaged velocity. More...
const VelocityBasis	VB_MOLEAVG = -2
	Diffusion velocities are based on the mole averaged velocities. More...
const VelocityBasis	VB_SPECIES_0 = 0
	Diffusion velocities are based on the relative motion wrt species 0. More...
const VelocityBasis	VB_SPECIES_1 = 1
	Diffusion velocities are based on the relative motion wrt species 1. More...
const VelocityBasis	VB_SPECIES_2 = 2
	Diffusion velocities are based on the relative motion wrt species 2. More...
const VelocityBasis	VB_SPECIES_3 = 3
	Diffusion velocities are based on the relative motion wrt species 3. More...
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
const int	IdealGasReactorType = 5
const int	IdealGasConstPressureReactorType = 6
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]. More...
const doublereal	GasConstant = 8314.4621
	Universal Gas Constant. [J/kmol/K]. More...
const doublereal	logGasConstant = std::log(GasConstant)
const doublereal	OneAtm = 1.01325e5
	One atmosphere [Pa]. More...
const doublereal	OneBar = 1.0E5
const doublereal	GasConst_cal_mol_K = GasConstant / 4184.0
	Universal gas constant in cal/mol/K. More...
const doublereal	Boltzmann = GasConstant / Avogadro
	Boltzmann's constant [J/K]. More...
const doublereal	Planck = 6.62607009e-34
	Planck's constant. [J-s]. More...
const doublereal	Planck_bar = Planck / (2 * Pi)
const doublereal	logBoltz_Planck = std::log(Boltzmann / Planck)
	log(k/h) More...
const doublereal	StefanBoltz = 5.670373e-8
	Stefan-Boltzmann constant. More...
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). More...
const doublereal	permeability_0 = 4.0e-7*Pi
	Permeability of free space \( \mu_0 \) in N/A^2. More...
const doublereal	epsilon_0 = 1.0 / (lightSpeed*lightSpeed*permeability_0)
	Permittivity of free space \( \epsilon_0 \) in 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
Reaction Types
const int	ELEMENTARY_RXN = 1
	A reaction with a rate coefficient that depends only on temperature and voltage that also obeys mass-action kinetics. More...
const int	THREE_BODY_RXN = 2
	A gas-phase reaction that requires a third-body collision partner. More...
const int	FALLOFF_RXN = 4
	The general form for a gas-phase association or dissociation reaction, with a pressure-dependent rate. More...
const int	PLOG_RXN = 5
	A pressure-dependent rate expression consisting of several Arrhenius rate expressions evaluated at different pressures. More...
const int	CHEBYSHEV_RXN = 6
	A general gas-phase pressure-dependent reaction where k(T,P) is defined in terms of a bivariate Chebyshev polynomial. More...
const int	CHEMACT_RXN = 8
	A chemical activation reaction. More...
const int	SURFACE_RXN = 20
	A reaction occurring on a surface. More...
const int	INTERFACE_RXN = 20
	A reaction occurring on an interface, e.g a surface or edge. More...
const int	BUTLERVOLMER_NOACTIVITYCOEFFS_RXN = 25
	This is a surface reaction that is formulated using the Butler-Volmer formulation and using concentrations instead of activity concentrations for its exchange current density formula. More...
const int	BUTLERVOLMER_RXN = 26
	This is a surface reaction that is formulated using the Butler-Volmer formulation. More...
const int	SURFACEAFFINITY_RXN = 27
	This is a surface reaction that is formulated using the affinity representation, common in the geochemistry community. More...
const int	EDGE_RXN = 22
	A reaction occurring at a one-dimensional interface between two surface phases. More...
const int	GLOBAL_RXN = 30
	A global reaction. More...
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	TROE_FALLOFF = 110
const int	SRI_FALLOFF = 112
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 an IdealSolnPhase
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. 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...
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

Namespace for the Cantera kernel.

Namespace for classes implementing zero-dimensional reactor networks.

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 149 of file ct_defs.h.

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

Map from string names to doubles.

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

Definition at line 153 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 157 of file ct_defs.h.

typedef std::vector<int> vector_int

Vector of ints.

Definition at line 159 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 162 of file ct_defs.h.

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 107 of file vcs_internal.h.

typedef ThermoPhase thermo_t

typedef for the ThermoPhase class

Definition at line 1660 of file ThermoPhase.h.

Enumeration Type Documentation

enum CT_RealNumber_Range_Behavior

Enum containing Cantera's behavior for situations where overflow or underflow of real variables may occur.

Note this frequently occurs when taking exponentials of delta Gibbs energies of reactions or when taking the exponentials of logs of activity coefficients.

Enumerator
DONOTHING_CTRB	For this specification of range behavior, nothing is done. This is the fastest behavior when all calculations are believed to be ranged well. For situations where there are range errors, NaN's or INF's will be introduced.
CHANGE_OVERFLOW_CTRB	For this specification of range behavior, the overflow or underflow calculation is changed. Cantera will proceed by bounding the real number to maintain its viability, silently changing the actual answer.
THROWON_OVERFLOW_CTRB	When an overflow or underflow occurs, Cantera will throw an error.
FENV_CHECK_CTRB	Cantera will use the fenv check capability introduced in C99 to check for overflow and underflow conditions at crucial points. It will throw an error if these conditions occur.
THROWON_OVERFLOW_DEBUGMODEONLY_CTRB	Cantera will throw an error in debug mode but will not in production mode. (default)

Definition at line 64 of file ctexceptions.h.

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 31 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 40 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 104 of file mix_defs.h.

enum PDSS_enumType

Types of PDSS's.

Definition at line 121 of file mix_defs.h.

enum VPSSMgr_enumType

enum for VPSSMgr types that are responsible for calculating the species standard state and reference-state thermodynamic properties.

Enumerator
cVPSSMGR_IDEALGAS	Variable pressures SS calculator for ideal gas phases.
cVPSSMGR_CONSTVOL	Variable pressure SS calculate for phases consisting all species having a constant molar volume property. This fits most solids.
cVPSSMGR_WATER_CONSTVOL	Variable pressure SS calculate for phases consisting of real water as the first species and species having a constant molar volume property.
cVPSSMGR_WATER_HKFT	Variable pressure SS calculate for phases consisting of real water as the first species and species obeying the HKFT standard state.
cVPSSMGR_GENERAL	Variable pressure SS calculate for phases consisting of completing general representations.

Definition at line 135 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 70 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 31 of file LTPspecies.h.

enum LTPTemperatureDependenceType

Temperature dependence type for standard state 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 53 of file LTPspecies.h.

Function Documentation

void checkFinite

(

const double

tmp

)

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

Definition at line 43 of file checkFinite.cpp.

Referenced by NonlinearSolver::beuler_jac(), NonlinearSolver::computeResidWts(), BEulerInt::dampStep(), NonlinearSolver::doCauchyPointSolve(), RootFind::func(), NonlinearSolver::residErrorNorm(), NonlinearSolver::scaleMatrix(), and VCS_SOLVE::vcs_deltag().

static string Cantera::pypath ( )

static

return the full path to the Python interpreter.

Use the environment variable PYTHON_CMD if it is set. If not, return the string 'python'.

Note, there are hidden problems here that really direct us to use a full pathname for the location of python. Basically the system call will use the shell /bin/sh, in order to launch python. This default shell may not be the shell that the user is employing. Therefore, the default path to python may be different during a system call than during the default user shell environment. This is quite a headache. The answer is to always set the PYTHON_CMD environmental variable in the user environment to an absolute path to locate the python executable. Then this issue goes away.

Definition at line 41 of file ct2ctml.cpp.

References stripws().

Referenced by ck2cti().

void ck2cti	(	const std::string &	in_file,
		const std::string &	thermo_file = "",
		const std::string &	transport_file = "",
		const std::string &	id_tag = "gas"
	)

Convert a Chemkin-format mechanism into a CTI file.

Parameters

in_file	input file containing species and reactions
thermo_file	optional input file containing thermo data
transport_file	optional input file containing transport parameters
id_tag	id of the phase

Definition at line 188 of file ct2ctml.cpp.

References pypath(), stripws(), and writelog().

void get_CTML_Tree	(	XML_Node *	node,
		const std::string &	file,
		const int	debug = 0
	)

Read an ctml file from a file and fill up an XML tree.

This is the main routine that reads a ctml file and puts it into an XML_Node tree

Parameters

node	Root of the tree
file	Name of the file
debug	Turn on debugging printing

Deprecated:

To be removed after Cantera 2.2. Use get_XML_File() instead.

Definition at line 277 of file ct2ctml.cpp.

References XML_Node::copy(), get_XML_File(), and warn_deprecated().

XML_Node getCtmlTree

(

const std::string &

file

)

Read an ctml file from a file and fill up an XML tree.

Parameters

file	Name of the file

Returns

Root of the tree

Deprecated:

To be removed after Cantera 2.2. Use get_XML_File() instead.

Definition at line 285 of file ct2ctml.cpp.

References XML_Node::copy(), get_XML_File(), and warn_deprecated().

bool check_FENV_OverUnder_Flow

(

)

Quick check on whether there has been an underflow or overflow condition in the floating point unit.

Returns

Returns true if there has been such a condition and it has not been cleared. returns false if there hasn't been an overflow, underflow or invalid condition.

Definition at line 82 of file ctexceptions.cpp.

Referenced by GibbsExcessVPSSTP::getActivityCoefficients().

void clear_FENV

(

)

Clear all the flags for floating-point exceptions.

Definition at line 93 of file ctexceptions.cpp.

void addInteger	(	XML_Node &	node,
		const std::string &	titleString,
		const int	value,
		const std::string &	unitsString = "",
		const std::string &	typeString = ""
	)

This function adds a child node with the name, "integer", with a value consisting of a single integer.

This function will add a child node to the current XML node, with the name "integer". It will have a title attribute, and the body of the XML node will be filled out with a single integer

Example:

Code snippet:

const XML_Node &node;
std::string titleString = "maxIterations";
int value = 1000;
std::string typeString = "optional";
std::string units = "";
addInteger(node, titleString, value, typeString, units);

Creates the following the snippet in the XML file:

<parentNode>
  <integer title="maxIterations" type="optional">
     100
  <\integer>
<\parentNode>

Parameters

node	reference to the XML_Node object of the parent XML element
titleString	String name of the title attribute
value	Value - single integer
unitsString	String name of the Units attribute. The default is to have an empty string.
typeString	String type. This is an optional parameter. The default is to have an empty string.

Todo:

I don't think this is used. Figure out what is used for writing integers, and codify that. unitsString shouldn't be here, since it's an int. typeString should be codified as to its usage.

Definition at line 17 of file ctml.cpp.

References XML_Node::addAttribute().

void addFloat	(	XML_Node &	node,
		const std::string &	titleString,
		const doublereal	value,
		const std::string &	unitsString = "",
		const std::string &	typeString = "",
		const doublereal	minval = Undef,
		const doublereal	maxval = Undef
	)

This function adds a child node with the name, "float", with a value consisting of a single floating point number.

This function will add a child node to the current XML node, with the name "float". It will have a title attribute, and the body of the XML node will be filled out with a single float

Example:

Code snippet:

const XML_Node &node;
std::string titleString = "activationEnergy";
doublereal value = 50.3;
doublereal maxval = 1.0E3;
doublereal minval = 0.0;
std::string typeString = "optional";
std::string unitsString = "kcal/gmol";
addFloat(node, titleString, value, unitsString, typeString, minval, maxval);

Creates the following the snippet in the XML file:

<parentNode>
  <float title="activationEnergy" type="optional" units="kcal/gmol" min="0.0" max="1.0E3">
     50.3
  <\float>
<\parentNode>

Parameters

node	reference to the XML_Node object of the parent XML element
titleString	String name of the title attribute
value	Value - single integer
unitsString	String name of the Units attribute. The default is to have an empty string.
typeString	String type. This is an optional parameter. The default is to have an empty string.
minval	Minimum allowed value of the float. The default is the special double, Undef, which means to ignore the entry.
maxval	Maximum allowed value of the float. The default is the special double, Undef, which means to ignore the entry.

Definition at line 30 of file ctml.cpp.

References XML_Node::addAttribute(), and Undef.

Referenced by StFlow::save(), Inlet1D::save(), OutletRes1D::save(), Surf1D::save(), ReactingSurf1D::save(), and FreeFlame::save().

void addFloatArray	(	XML_Node &	node,
		const std::string &	titleString,
		const size_t	n,
		const doublereal *const	values,
		const std::string &	unitsString = "",
		const std::string &	typeString = "",
		const doublereal	minval = Undef,
		const doublereal	maxval = Undef
	)

This function adds a child node with the name, "floatArray", with a value consisting of a comma separated list of floats.

This function will add a child node to the current XML node, with the name "floatArray". It will have a title attribute, and the body of the XML node will be filled out with a comma separated list of doublereals.

Example:

Code snippet:

const XML_Node &node;
std::string titleString = "additionalTemperatures";
int n = 3;
int Tcases[3] = [273.15, 298.15, 373.15];
std::string typeString = "optional";
std::string units = "Kelvin";
addFloatArray(node, titleString, n, &cases[0], typeString, units);

Creates the following the snippet in the XML file:

<parentNode>
  <floatArray title="additionalTemperatures" type="optional" units="Kelvin">
     273.15, 298.15, 373.15
  <\floatArray>
<\parentNode>

Parameters

node	reference to the XML_Node object of the parent XML element
titleString	String name of the title attribute
n	Length of the doubles vector.
values	Pointer to a vector of doubles
unitsString	String name of the Units attribute. This is an optional parameter. The default is to have an empty string.
typeString	String type. This is an optional parameter. The default is to have an empty string.
minval	Minimum allowed value of the int. This is an optional parameter. The default is the special double, Undef, which means to ignore the entry.
maxval	Maximum allowed value of the int. This is an optional parameter. The default is the special double, Undef, which means to ignore the entry.

Definition at line 51 of file ctml.cpp.

References XML_Node::addAttribute(), fp2str(), and Undef.

Referenced by StFlow::save(), and Domain1D::save().

void addNamedFloatArray	(	XML_Node &	parentNode,
		const std::string &	name,
		const size_t	n,
		const doublereal *const	vals,
		const std::string	units = "",
		const std::string	type = "",
		const doublereal	minval = Undef,
		const doublereal	maxval = Undef
	)

This function adds a child node with the name given by the first parameter with a value consisting of a comma separated list of floats.

This function will add a child node to the current XML node, with the name given in the list. It will have a title attribute, and the body of the XML node will be filled out with a comma separated list of integers

Example:

Code snipet:

const XML_Node &node;
std::string titleString = "additionalTemperatures";
int  n = 3;
int Tcases[3] = [273.15, 298.15, 373.15];
std::string typeString = "optional";
std::string units = "Kelvin";
addNamedFloatArray(node, titleString, n, &cases[0], typeString, units);

Creates the following the snippet in the XML file:

<parentNode>
  <additionalTemperatures type="optional" vtype="floatArray" size = "3" units="Kelvin">
     273.15, 298.15, 373.15
  <\additionalTemperatures>
<\parentNode>

Parameters

parentNode	reference to the XML_Node object of the parent XML element
name	Name of the XML node
n	Length of the doubles vector.
vals	Pointer to a vector of doubles
units	String name of the Units attribute. This is an optional parameter. The default is to have an empty string.
type	String type. This is an optional parameter. The default is to have an empty string.
minval	Minimum allowed value of the int. This is an optional parameter. The default is the special double, Undef, which means to ignore the entry.
maxval	Maximum allowed value of the int. This is an optional parameter. The default is the special double, Undef, which means to ignore the entry.

Definition at line 84 of file ctml.cpp.

References XML_Node::addAttribute(), fp2str(), and Undef.

Referenced by StFlow::save().

void addString	(	XML_Node &	node,
		const std::string &	titleString,
		const std::string &	valueString,
		const std::string &	typeString = ""
	)

This function adds a child node with the name string with a string value to the current node.

This function will add a child node to the current XML node, with the name "string". It will have a title attribute, and the body of the XML node will be filled out with the valueString argument verbatim.

Example:

Code snippet:

const XML_Node &node;
addString(node, "titleString", "valueString", "typeString");

Creates the following the snippet in the XML file:

<string title="titleString" type="typeString">
  valueString
<\string>

Parameters

node	reference to the XML_Node object of the parent XML element
valueString	Value string to be used in the new XML node.
titleString	String name of the title attribute
typeString	String type. This is an optional parameter.

Definition at line 122 of file ctml.cpp.

References XML_Node::addAttribute().

Referenced by StFlow::save().

XML_Node * getByTitle	(	const XML_Node &	node,
		const std::string &	title
	)

Search the child nodes of the current node for an XML Node with a Title attribute of a given name.

Parameters

node	Current node from which to conduct the search
title	Name of the title attribute

Returns

Returns a pointer to the matched child node. Returns 0 if no node is found.

Definition at line 133 of file ctml.cpp.

References XML_Node::findByAttr(), and XML_Node::parent().

Referenced by getNamedStringValue(), getString(), and newMu0ThermoFromXML().

std::string getChildValue	(	const XML_Node &	parent,
		const std::string &	nameString
	)

This function reads a child node with the name, nameString, and returns its XML value as the return string.

If the child XML_node named "name" doesn't exist, the empty string is returned.

Code snippet:

const XML_Node &parent;
string nameString = "vacancy_species";
string valueString = getChildValue(parent, nameString
std::string typeString);

returns valueString = "O(V)" from the following the snippet in the XML file:

<vacancySpecies>
  O(V)
<\vacancySpecies>

Parameters

parent	parent reference to the XML_Node object of the parent XML element
nameString	Name of the child XML_Node to read the value from.

Returns

String value of the child XML_Node

Definition at line 142 of file ctml.cpp.

References XML_Node::hasChild().

Referenced by DebyeHuckel::initThermoXML(), HMWSoln::initThermoXML(), LatticePhase::setParametersFromXML(), SurfPhase::setStateFromXML(), MixtureFugacityTP::setStateFromXML(), MolalityVPSSTP::setStateFromXML(), and ThermoPhase::setStateFromXML().

void getString	(	const XML_Node &	node,
		const std::string &	titleString,
		std::string &	valueString,
		std::string &	typeString
	)

This function reads a child node with the name string with a specific title attribute named titleString.

This function will read a child node to the current XML node with the name "string". It must have a title attribute, named titleString, and the body of the XML node will be read into the valueString output argument.

If the child node is not found then the empty string is returned.

Example:

Code snipet:

const XML_Node &node;
getString(XML_Node& node, std::string titleString, std::string valueString,
std::string typeString);

Reads the following the snippet in the XML file:

<string title="titleString" type="typeString">
  valueString
<\string>

Parameters

node	Reference to the XML_Node object of the parent XML element
titleString	String name of the title attribute of the child node
valueString	Value string that is found in the child node. output variable
typeString	String type. This is an optional output variable. It is filled with the attribute "type" of the XML entry.

Definition at line 150 of file ctml.cpp.

References XML_Node::attrib(), getByTitle(), XML_Node::name(), and XML_Node::value().

void getNamedStringValue	(	const XML_Node &	node,
		const std::string &	nameString,
		std::string &	valueString,
		std::string &	typeString
	)

This function attempts to read a named child node and returns with the contents in the value string.

title attribute named "titleString"

This function will read a child node to the current XML node, with the name "string". It must have a title attribute, named titleString, and the body of the XML node will be read into the valueString output argument.

If the child node is not found then the empty string is returned.

Example:

Code snippet:

const XML_Node &node;
std::string valueString;
std::string typeString;
std::string nameString = "timeIncrement";
getString(XML_Node& node, nameString, valueString, valueString, typeString);

Reads the following the snippet in the XML file:

<nameString type="typeString">
  valueString
<\nameString>

or alternatively as a retrofit and special case, it also reads the following case:

<string title="nameString" type="typeString">
  valueString
<\string>

Parameters

	node	Reference to the XML_Node object of the parent XML element
[in]	nameString	Name of the XML Node
[out]	valueString	Value string that is found in the child node.
[out]	typeString	String type. This is an optional output variable. It is filled with the attribute "type" of the XML entry.

Deprecated:

To be removed after Cantera 2.2.

Definition at line 163 of file ctml.cpp.

References XML_Node::attrib(), XML_Node::child(), getByTitle(), XML_Node::hasChild(), XML_Node::name(), XML_Node::value(), and warn_deprecated().

void getIntegers	(	const XML_Node &	node,
		std::map< std::string, int > &	v
	)

Get a vector of integer values from a child element.

Returns a std::map containing a keyed values for child XML_Nodes of the current node with the name, "integer". In the keyed mapping there will be a list of titles vs. values for all of the XML nodes. The integer XML_nodes are expected to be in a particular form created by the function addInteger(). One value per XML_node is expected.

Example:

const XML_Node &State_XMLNode;
std::map<std::string, integer> v;
getInteger(State_XMLNode, v);

reads the corresponding XML file:

<state>
  <integer title="i1">   1  <\integer>
  <integer title="i2">   2  <\integer>
  <integer title="i3">   3  <\integer>
<\state>

Will produce the mapping:

v["i1"] = 1
v["i2"] = 2
v["i3"] = 3

Parameters

node	Current XML node to get the values from
v	Output map of the results.

Definition at line 182 of file ctml.cpp.

References XML_Node::getChildren().

doublereal getFloat	(	const XML_Node &	parent,
		const std::string &	name,
		const std::string &	type = ""
	)

Get a floating-point value from a child element.

Returns a doublereal value for the child named 'name' of element 'parent'. If 'type' is supplied and matches a known unit type, unit conversion to SI will be done if the child element has an attribute 'units'.

Note, it's an error for the child element not to exist.

Example:

Code snippet:

const XML_Node &State_XMLNode;
doublereal pres = OneAtm;
if (state_XMLNode.hasChild("pressure")) {
  pres = getFloat(State_XMLNode, "pressure", "toSI");
}

reads the corresponding XML file:

<state>
  <pressure units="Pa"> 101325.0 </pressure>
<\state>

Parameters

parent	reference to the XML_Node object of the parent XML element
name	Name of the XML child element
type	String type. Currently known types are "toSI" and "actEnergy", and "" , for no conversion. The default value is "", which implies that no conversion is allowed.

Definition at line 194 of file ctml.cpp.

References XML_Node::child(), getFloatCurrent(), XML_Node::hasChild(), and XML_Node::name().

Referenced by PDSS_ConstVol::constructPDSSXML(), PDSS_HKFT::constructPDSSXML(), PDSS_SSVol::constructPDSSXML(), VPSSMgr_Water_ConstVol::createInstallPDSS(), VPSSMgr_ConstVol::createInstallPDSS(), getArrhenius(), getCoverageDependence(), getFloatDefaultUnits(), getOptionalFloat(), getRateCoefficient(), getStick(), LiquidTranInteraction::init(), VPSSMgr_Water_ConstVol::initThermoXML(), VPSSMgr_ConstVol::initThermoXML(), MineralEQ3::initThermoXML(), IdealMolalSoln::initThermoXML(), LatticePhase::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), DebyeHuckel::initThermoXML(), HMWSoln::initThermoXML(), LTPspecies::LTPspecies(), newAdsorbateThermoFromXML(), newConstCpThermoFromXML(), newMu0ThermoFromXML(), newSpecies(), StFlow::restore(), Inlet1D::restore(), OutletRes1D::restore(), Surf1D::restore(), ReactingSurf1D::restore(), SemiconductorPhase::setParametersFromXML(), EdgePhase::setParametersFromXML(), MetalPhase::setParametersFromXML(), ConstDensityThermo::setParametersFromXML(), StoichSubstance::setParametersFromXML(), SurfPhase::setParametersFromXML(), StoichSubstanceSSTP::setParametersFromXML(), MetalSHEelectrons::setParametersFromXML(), LatticePhase::setParametersFromXML(), MixtureFugacityTP::setStateFromXML(), MolalityVPSSTP::setStateFromXML(), and ThermoPhase::setStateFromXML().

doublereal getFloatCurrent	(	const XML_Node &	currXML,
		const std::string &	type = ""
	)

Get a floating-point value from the current XML element.

Returns a doublereal value from the current element. If 'type' is supplied and matches a known unit type, unit conversion to SI will be done if the child element has an attribute 'units'.

Note, it's an error for the child element not to exist.

Example:

Code snippet:

const XML_Node &State_XMLNode;
doublereal pres = OneAtm;
if (state_XMLNode.hasChild("pressure")) {
  XML_Node *pres_XMLNode = State_XMLNode.getChild("pressure");
  pres = getFloatCurrent(pres_XMLNode, "toSI");
}

Reads the corresponding XML file:

<state>
  <pressure units="Pa"> 101325.0 </pressure>
<\state>

Parameters

currXML	reference to the current XML_Node object
type	String type. Currently known types are "toSI" and "actEnergy", and "" , for no conversion. The default value is "", which implies that no conversion is allowed.

Definition at line 206 of file ctml.cpp.

References actEnergyToSI(), XML_Node::fp_value(), fpValue(), XML_Node::name(), Tiny, toSI(), XML_Node::value(), and writelog().

Referenced by getFloat(), and LTPspecies_Const::LTPspecies_Const().

bool getOptionalFloat	(	const XML_Node &	parent,
		const std::string &	name,
		doublereal &	fltRtn,
		const std::string &	type = ""
	)

Get an optional floating-point value from a child element.

Returns a doublereal value for the child named 'name' of element 'parent'. If 'type' is supplied and matches a known unit type, unit conversion to SI will be done if the child element has an attribute 'units'.

Example:

Code snippet:

const XML_Node &State_XMLNode;
doublereal pres = OneAtm;
bool exists = getOptionalFloat(State_XMLNode, "pressure", pres, "toSI");

reads the corresponding XML file:

<state>
  <pressure units="Pa"> 101325.0 </pressure>
<\state>

Parameters

parent	reference to the XML_Node object of the parent XML element
name	Name of the XML child element
fltRtn	Float Return. It will be overridden if the XML element exists.
type	String type. Currently known types are "toSI" and "actEnergy", and "" , for no conversion. The default value is "", which implies that no conversion is allowed.

Returns

returns true if the child element named "name" exists

Definition at line 252 of file ctml.cpp.

References getFloat(), and XML_Node::hasChild().

Referenced by HMWSoln::initThermoXML(), HMWSoln::readXMLCroppingCoefficients(), FreeFlame::restore(), and SurfPhase::setStateFromXML().

doublereal getFloatDefaultUnits	(	const XML_Node &	parent,
		const std::string &	name,
		const std::string &	defaultUnits,
		const std::string &	type = "toSI"
	)

Get a floating-point value from a child element with a defined units field.

Returns a doublereal value for the child named 'name' of element 'parent'. 'type' must be supplied and match a known unit type. Note, it's an error for the child element not to exist.

Example:

Code snippet:

const XML_Node &State_XMLNode;
doublereal pres = OneAtm;
if (state_XMLNode.hasChild("pressure")) {
    pres = getFloatDefaultUnits(State_XMLNode, "pressure", "Pa", "toSI");
}

reads the corresponding XML file:

<state>
  <pressure units="Pa"> 101325.0 </pressure>
<\state>

Parameters

parent	reference to the XML_Node object of the parent XML element
name	Name of the XML child element
defaultUnits	Default units string to be found in the units attribute. If the units string in the XML field is equal to defaultUnits, no units conversion will be carried out.
type	String type. Currently known types are "toSI" and "actEnergy", and "" , for no conversion. The default value is "", which implies that no conversion is allowed.

Definition at line 264 of file ctml.cpp.

References actEnergyToSI(), getFloat(), and toSI().

Referenced by MineralEQ3::initThermoXML(), StoichSubstanceSSTP::initThermoXML(), MetalSHEelectrons::initThermoXML(), FixedChemPotSSTP::initThermoXML(), newShomateForMineralEQ3(), and FixedChemPotSSTP::setParametersFromXML().

bool getOptionalModel	(	const XML_Node &	parent,
		const std::string &	nodeName,
		std::string &	modelName
	)

Get an optional model name from a named child node.

Returns the model name attribute for the child named 'nodeName' of element 'parent'. Note, it's optional for the child node to exist

Example:

Code snippet:

std::string modelName = "";
bool exists = getOptionalModel(transportNode, "compositionDependence",
                               modelName);

reads the corresponding XML file:

<transport model="Simple">
  <compositionDependence model="Solvent_Only"/>
</transport>

On return modelName is set to "Solvent_Only".

Parameters

parent	reference to the XML_Node object of the parent XML element
nodeName	Name of the XML child element
modelName	On return this contains the contents of the model attribute

Returns

True if the nodeName XML node exists. False otherwise.

Definition at line 291 of file ctml.cpp.

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

int getInteger	(	const XML_Node &	parent,
		const std::string &	name
	)

Get an integer value from a child element.

Returns an integer value for the child named 'name' of element 'parent'. Note, it's an error for the child element not to exist.

Example:

Code snippet:

const XML_Node &State_XMLNode;
int number = 1;
if (state_XMLNode.hasChild("NumProcs")) {
    number = getInteger(State_XMLNode, "numProcs");
}

reads the corresponding XML file:

<state>
  <numProcs> 10 <numProcs/>
<\state>

Parameters

parent	reference to the XML_Node object of the parent XML element
name	Name of the XML child element

Definition at line 301 of file ctml.cpp.

References XML_Node::child(), XML_Node::hasChild(), XML_Node::int_value(), intValue(), XML_Node::name(), XML_Node::value(), and writelog().

Referenced by newMu0ThermoFromXML().

size_t getFloatArray	(	const XML_Node &	node,
		std::vector< doublereal > &	v,
		const bool	convert = true,
		const std::string &	unitsString = "",
		const std::string &	nodeName = "floatArray"
	)

This function reads the current node or a child node of the current node with the default name, "floatArray", with a value field consisting of a comma separated list of floats.

This function will read either the current XML node or a child node to the current XML node, with the name "floatArray". It will have a title attribute, and the body of the XML node will be filled out with a comma separated list of doublereals. Get an array of floats from the XML Node. The argument field is assumed to consist of an arbitrary number of comma separated floats, with an arbitrary amount of white space separating each field. If the node array has an units attribute field, then the units are used to convert the floats, iff convert is true.

Example:

Code snippet:

const XML_Node &State_XMLNode;
vector_fp v;
bool convert = true;
unitsString = "";
nodeName="floatArray";
getFloatArray(State_XMLNode, v, convert, unitsString, nodeName);

reads the corresponding XML file:

<state>
  <floatArray  units="m3">   32.4, 1, 100. <\floatArray>
<\state>

and will produce the vector:

v[0] = 32.4
v[1] = 1.0
v[2] = 100.

Parameters

node	XML parent node of the floatArray
v	Output vector of floats containing the floatArray information.
convert	Conversion to SI is carried out if this boolean is True. The default is true.
unitsString	String name of the type attribute. This is an optional parameter. The default is to have an empty string. The only string that is recognized is actEnergy. Anything else has no effect. This affects what units converter is used.
nodeName	XML Name of the XML node to read. The default value for the node name is floatArray

Returns

Returns the number of floats read into v.

Definition at line 323 of file ctml.cpp.

References actEnergyToSI(), XML_Node::attrib(), fp2str(), fpValueCheck(), XML_Node::getChildren(), XML_Node::name(), npos, Tiny, toSI(), Undef, XML_Node::value(), and writelog().

Referenced by PDSS_SSVol::constructPDSSXML(), getRateCoefficient(), LiquidTranInteraction::init(), LTPspecies_ExpT::LTPspecies_ExpT(), LTPspecies_Poly::LTPspecies_Poly(), newAdsorbateThermoFromXML(), newMu0ThermoFromXML(), newNasa9ThermoFromXML(), newNasaThermoFromXML(), newShomateThermoFromXML(), HMWSoln::readXMLBinarySalt(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKwongMFTP::readXMLCrossFluid(), HMWSoln::readXMLLambdaNeutral(), HMWSoln::readXMLMunnnNeutral(), HMWSoln::readXMLPsiCommonAnion(), HMWSoln::readXMLPsiCommonCation(), RedlichKwongMFTP::readXMLPureFluid(), HMWSoln::readXMLThetaAnion(), HMWSoln::readXMLThetaCation(), HMWSoln::readXMLZetaCation(), StFlow::restore(), and Domain1D::restore().

void getMap	(	const XML_Node &	node,
		std::map< std::string, std::string > &	m
	)

This routine is used to interpret the value portions of XML elements that contain colon separated pairs.

These are used, for example, in describing the element composition of species.

 <atomArray> H:4 C:1 <atomArray\>

The string is first separated into a string vector according to the location of white space. Then each string is again separated into two parts according to the location of a colon in the string. The first part of the string is used as the key, while the second part of the string is used as the value, in the return map. It is an error to not find a colon in each string pair.

Parameters

node	Current node
m	Output Map containing the pairs of values found in the XML Node

Definition at line 403 of file ctml.cpp.

References getStringArray(), and npos.

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

int getPairs	(	const XML_Node &	node,
		std::vector< std::string > &	key,
		std::vector< std::string > &	val
	)

This function interprets the value portion of an XML element as a series of "Pairs" separated by white space.

Each pair consists of non-whitespace characters. The first ":" found in the pair string is used to separate the string into two parts. The first part is called the "key" The second part is called the "val". String vectors of key[i] and val[i] are returned in the argument list. Warning: No spaces are allowed in each pair. Quotes get included as part of the string. Example:

<xmlNode>
   red:112    blue:34
   green:banana
</xmlNode>

Returns:

index	key	val
0	"red"	"112"
1	"blue"	"34"
2	"green"	"banana"

Parameters

node	XML Node
key	Vector of keys for each entry
val	Vector of values for each entry

Returns

Returns the number of pairs found

Definition at line 417 of file ctml.cpp.

References getStringArray(), and npos.

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

void getMatrixValues	(	const XML_Node &	node,
		const std::vector< std::string > &	keyStringRow,
		const std::vector< std::string > &	keyStringCol,
		Array2D &	returnValues,
		const bool	convert = true,
		const bool	matrixSymmetric = false
	)

This function interprets the value portion of an XML element as a series of "Matrix ids and entries" separated by white space.

Each pair consists of non-whitespace characters. The first two ":" found in the pair string is used to separate the string into three parts. The first part is called the first key. The second part is the second key. Both parts must match an entry in the keyString1 and keyString2, respectively, in order to provide a location to place the object in the matrix. The third part is called the value. It is expected to be a double. It is translated into a double and placed into the correct location in the matrix.

Warning: No spaces are allowed in each triplet. Quotes are part of the string.

Example: keyString = red, blue, black, green

<xmlNode>
    red:green:112
    blue:black:3.3E-23
</xmlNode>

Returns:

retnValues(0, 3) = 112
retnValues(1, 2) = 3.3E-23

Parameters

node	XML Node containing the information for the matrix
keyStringRow	Key string for the row
keyStringCol	Key string for the column entries
returnValues	Return Matrix.
convert	If this is true, and if the node has a units attribute, then conversion to SI units is carried out. Default is true.
matrixSymmetric	If true entries are made so that the matrix is always symmetric. Default is false.

Definition at line 435 of file ctml.cpp.

References fpValueCheck(), getStringArray(), Array2D::nColumns(), npos, Array2D::nRows(), and toSI().

Referenced by DebyeHuckel::initThermoXML().

void getStringArray	(	const XML_Node &	node,
		std::vector< std::string > &	v
	)

This function interprets the value portion of an XML element as a string.

It then separates the string up into tokens according to the location of white space.

The separate tokens are returned in the string vector

Parameters

node	Node to get the value from
v	Output vector containing the string tokens

Definition at line 503 of file ctml.cpp.

References tokenizeString(), and XML_Node::value().

Referenced by Elements::addElementsFromXML(), HMWSoln::constructPhaseXML(), formSpeciesXMLNodeList(), getFalloff(), getMap(), getMatrixValues(), getPairs(), importKinetics(), IdealMolalSoln::initThermoXML(), DebyeHuckel::initThermoXML(), HMWSoln::initThermoXML(), installElements(), and readFalloff().

static Application* Cantera::app ( )

static

Return a pointer to the application object.

Definition at line 17 of file global.cpp.

Referenced by addDirectory(), close_XML_File(), error(), findInputFile(), get_XML_File(), get_XML_from_string(), lastErrorMessage(), nErrors(), popError(), setError(), setLogger(), showErrors(), suppress_deprecation_warnings(), thread_complete(), warn_deprecated(), writelog(), and writelogendl().

void setLogger

(

Logger *

logwriter

)

Install a logger.

Called by the language interfaces to install an appropriate logger. The logger is used for the writelog() function

Parameters

logwriter

Pointer to a logger object

See Also

Logger.

Definition at line 24 of file global.cpp.

References app(), Logger::error(), and Application::setLogger().

void writelog

(

const std::string &

msg

)

Write a message to the screen.

The string may be of any length, and may contain end-of-line characters. This method is used throughout Cantera to write log messages. It can also be called by user programs. The advantage of using writelog over writing directly to the standard output is that messages written with writelog will display correctly even when Cantera is used from MATLAB or other application that do not have a standard output stream.

Parameters

msg	c++ string to be written to the screen

Definition at line 33 of file global.cpp.

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

Referenced by Bdry1D::_getInitialSoln(), ReactorNet::addReactor(), InterfaceKinetics::applyVoltageKfwdCorrection(), BasisOptimize(), NasaThermo::checkContinuity(), ck2cti(), MultiNewton::dampStep(), ChemEquil::dampStep(), ElemRearrange(), ChemEquil::equilibrate(), MultiPhase::equilibrate(), ThermoPhase::equilibrate(), ChemEquil::equilResidual(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), GasTransport::fitCollisionIntegrals(), GasTransport::fitProperties(), getFloatArray(), getFloatCurrent(), FlowReactor::getInitialConditions(), getInteger(), MMCollisionInt::init(), ChemEquil::initialize(), ReactorNet::initialize(), PDSS_HKFT::initThermo(), PureFluidPhase::initThermo(), NasaThermo::install(), SimpleThermo::install(), ShomateThermo::install(), RedlichKwongMFTP::NicholsSolve(), print_stringTrunc(), Sim1D::refine(), ReactorNet::reinitialize(), Sim1D::restore(), StFlow::restore(), Domain1D::restore(), ChemEquil::setInitialMoles(), GasTransport::setupMM(), Inlet1D::showSolution(), StFlow::showSolution(), Surf1D::showSolution(), ReactingSurf1D::showSolution(), Domain1D::showSolution(), MultiNewton::solve(), RootFind::solve(), OneDim::timeStep(), NasaPoly2::validate(), writelog(), writelogf(), and OneDim::writeStats().

void writelogendl

(

)

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

Definition at line 56 of file global.cpp.

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

Referenced by RedlichKwongMFTP::NicholsSolve().

void error

(

const std::string &

msg

)

Write an error message and quit.

The default behavior is to write to the standard error stream, and then call exit(). Note that no end-of-line character is appended to the message, and so if one is desired it must be included in the string. Note that this default behavior will terminate the application Cantera is invoked from (MATLAB, Excel, etc.) If this is not desired, then derive a class and reimplement this method.

Parameters

msg	Error message to be written to cerr.

Deprecated:

To be removed after Cantera 2.2

Definition at line 72 of file global.cpp.

References app(), Application::logerror(), and warn_deprecated().

Referenced by Phase::addSpecies(), NonlinearSolver::calcSolnToResNormVector(), NonlinearSolver::print_solnDelta_norm_contrib(), NonlinearSolver::residErrorNorm(), BEulerInt::soln_error_norm(), NonlinearSolver::solnErrorNorm(), Phase::throwUndefinedElements(), and BEulerInt::time_error_norm().

void warn_deprecated	(	const std::string &	method,
		const std::string &	extra = ""
	)

Print a warning indicating that method is deprecated.

Additional information (removal version, alternatives) can be specified in extra. Deprecation warnings are printed once per method per invocation of the application.

Definition at line 78 of file global.cpp.

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

Referenced by _dot_ratio(), vcs_VolPhase::_updateActCoeff(), vcs_VolPhase::_updateG0(), vcs_VolPhase::_updateGStar(), vcs_VolPhase::_updateMoleFractionDependencies(), vcs_VolPhase::_updateVolPM(), vcs_VolPhase::_updateVolStar(), absmax(), add_each(), Phase::addElement(), Phase::addElementsFromXML(), ReactorNet::addReactor(), Phase::addSpecies(), Phase::addUniqueElement(), Phase::addUniqueElementAfterFreeze(), Phase::addUniqueSpecies(), BEulerInt::BEulerInt(), checkRxnElementBalance(), Array2D::copyData(), BandMatrix::copyData(), copyn(), IdealGasPhase::cv_rot(), IdealGasPhase::cv_tr(), IdealGasPhase::cv_trans(), IdealGasPhase::cv_vib(), divide_each(), StFlow::doSpecies(), dot6(), dot_product(), dot_ratio(), electrodeElectron::electrodeElectron(), ElectrodeKinetics::ElectrodeKinetics(), Elements::Elements(), Phase::elementsFrozen(), equilibrate(), MultiPhase::equilibrate(), error(), ExchangeCurrent::ExchangeCurrent(), ExtraGlobalRxn::ExtraGlobalRxn(), SpeciesThermoFactory::factory(), fillArrayFromString(), StFlow::fixSpecies(), Phase::freezeElements(), get_CTML_Tree(), getBaseName(), XML_Node::getChildren(), getCtmlTree(), Phase::getMoleFractionsByName(), getNamedStringValue(), getRateCoefficient(), getReagents(), StoichSubstance::getUnitsStandardConc(), IdealSolnGasVPSS::getUnitsStandardConc(), GibbsExcessVPSSTP::getUnitsStandardConc(), MineralEQ3::getUnitsStandardConc(), RedlichKwongMFTP::getUnitsStandardConc(), StoichSubstanceSSTP::getUnitsStandardConc(), FixedChemPotSSTP::getUnitsStandardConc(), MetalSHEelectrons::getUnitsStandardConc(), IdealMolalSoln::getUnitsStandardConc(), IdealSolidSolnPhase::getUnitsStandardConc(), MolalityVPSSTP::getUnitsStandardConc(), ThermoPhase::getUnitsStandardConc(), DebyeHuckel::getUnitsStandardConc(), HMWSoln::getUnitsStandardConc(), increment_scale(), TransportFactory::initTransport(), FalloffMgr::install(), GeneralSpeciesThermo::install(), installSpecies(), SpeciesThermoFactory::installVPThermoForSpecies(), isDuplicateReaction(), Application::Messages::logerror(), logfileName(), MargulesVPSSTP::MargulesVPSSTP(), Phase::mean_Y(), MixedSolventElectrolyte::MixedSolventElectrolyte(), multiply_each(), SpeciesThermoFactory::newSpeciesThermo(), SpeciesThermoFactory::newSpeciesThermoManager(), newSpeciesThermoMgr(), NonlinearSolver::NonlinearSolver(), XML_Node::operator()(), PhaseCombo_Interaction::PhaseCombo_Interaction(), poly10(), Kinetics::products(), PseudoBinaryVPSSTP::PseudoBinaryVPSSTP(), Kinetics::reactants(), InterfaceKinetics::reactionNumber(), ReactionStoichMgr::ReactionStoichMgr(), RedlichKisterVPSSTP::RedlichKisterVPSSTP(), RedlichKwongMFTP::RedlichKwongMFTP(), resize_each(), RxnMolChange::RxnMolChange(), scale(), scatter_divide(), vcs_VolPhase::setElectricPotential(), SolidTransport::setParameters(), DustyGasTransport::setParameters(), vcs_VolPhase::setPtrThermoPhase(), ThermoPhase::setSpeciesThermo(), vcs_VolPhase::setState_TP(), ShomateThermo::ShomateThermo(), SimpleThermo::SimpleThermo(), solveProb::solveProb(), StFlow::solveSpecies(), SpeciesThermoDuo< T1, T2 >::SpeciesThermoDuo(), SpeciesThermoInterpType::SpeciesThermoInterpType(), split(), StatMech::StatMech(), Phase::sum_xlogQ(), vcs_equilibrate(), vcs_equilibrate_1(), vcs_max_int(), VCS_SOLVE::vcs_rank(), vcsUtil_root1d(), and StFlow::Y_fixed().

void suppress_deprecation_warnings

(

)

Globally disable printing of deprecation warnings.

Used primarily to prevent certain tests from failing.

Definition at line 83 of file global.cpp.

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

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 93 of file global.cpp.

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 100 of file global.cpp.

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

XML_Node * get_XML_File	(	const 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 105 of file global.cpp.

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

Referenced by Elements::addElementsFromXML(), electrodeElectron::electrodeElectron(), FixedChemPotSSTP::FixedChemPotSSTP(), get_CTML_Tree(), get_XML_NameID(), get_XML_Node(), getCtmlTree(), IdealSolnGasVPSS::IdealSolnGasVPSS(), ThermoPhase::initThermoFile(), installElements(), Interface::Interface(), MetalSHEelectrons::MetalSHEelectrons(), MineralEQ3::MineralEQ3(), newPhase(), RedlichKwongMFTP::RedlichKwongMFTP(), StoichSubstanceSSTP::StoichSubstanceSSTP(), and SurfPhase::SurfPhase().

XML_Node * get_XML_from_string

(

const std::string &

text

)

Read a CTI or CTML string and fill up an XML tree.

Return a pointer to the XML tree corresponding to the specified CTI or XML string. If the given string has been processed before, the cached XML tree will be returned. Otherwise, the XML tree will be generated and stored in the cache.

Parameters

text	CTI or CTML string

Returns

Root of the corresponding XML tree

Definition at line 111 of file global.cpp.

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

void close_XML_File

(

const std::string &

file

)

Close an XML File.

Close a file that is opened by this application object

Parameters

file	String containing the relative or absolute file name

Definition at line 116 of file global.cpp.

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

void popError

(

)

Discard the last error message.

Cantera saves a stack of exceptions that it has caught in the Application class. This routine eliminates the last exception to be added to that stack.

Definition at line 126 of file global.cpp.

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

Referenced by SpeciesThermoFactory::newSpeciesThermo(), and VPSSMgrFactory::newVPSSMgr().

std::string lastErrorMessage

(

)

Retrieve the last error message in a string.

This routine will retrieve the last error message and return it in the return string.

Definition at line 131 of file global.cpp.

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

void showErrors

(

std::ostream &

f

)

Prints all of the error messages to an ostream.

Write out all of the saved error messages to the ostream f using the function Logger::writelog. Cantera saves a stack of exceptions that it has caught in the Application class. This routine writes out all of the error messages to the ostream and then clears them from internal storage.

Parameters

f	ostream which will receive the error messages

Definition at line 136 of file global.cpp.

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

Referenced by TransportFactory::getSolidTransportData().

void showErrors

(

)

Prints all of the error messages using writelog.

Print all of the error messages using function writelog. Cantera saves a stack of exceptions that it has caught in the Application class. This routine writes out all of the error messages and then clears them from internal storage.

Definition at line 141 of file global.cpp.

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

void setError	(	const std::string &	r,
		const std::string &	msg
	)

Set an error condition in the application class without throwing an exception.

This routine adds an error message to the end of the stack of errors that Cantera accumulates in the Application class.

Parameters

r	Procedure name which is generating the error condition
msg	Descriptive message of the error condition.

Definition at line 146 of file global.cpp.

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

doublereal toSI

(

const 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 161 of file global.cpp.

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

doublereal actEnergyToSI

(

const 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 172 of file global.cpp.

Referenced by getFloatArray(), getFloatCurrent(), and 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 202 of file global.cpp.

References npos.

Referenced by get_XML_NameID(), and get_XML_Node().

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 214 of file global.cpp.

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

Referenced by IonsFromNeutralVPSSTP::constructPhaseXML(), importPhase(), IonsFromNeutralVPSSTP::initThermoXML(), 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 252 of file global.cpp.

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

Referenced by buildSolutionFromXML(), PDSS_ConstVol::constructPDSSFile(), PDSS_IonsFromNeutral::constructPDSSFile(), PDSS_HKFT::constructPDSSFile(), PDSS_SSVol::constructPDSSFile(), electrodeElectron::electrodeElectron(), FixedChemPotSSTP::FixedChemPotSSTP(), IdealSolnGasVPSS::IdealSolnGasVPSS(), VPSSMgr_Water_ConstVol::initThermoXML(), VPSSMgr_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 13 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 35 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 59 of file plots.cpp.

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

Referenced by writePlotFile().

std::string fp2str	(	const double	x,
		const std::string &	fmt = "%g"
	)

Convert a double into a c++ string.

Parameters

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

Definition at line 28 of file stringUtils.cpp.

Referenced by XML_Node::addAttribute(), addFloatArray(), addNamedFloatArray(), XML_Node::addValue(), InterfaceKinetics::applyVoltageKfwdCorrection(), IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), NasaThermo::checkContinuity(), GibbsExcessVPSSTP::checkMFSum(), Kinetics::checkReactionBalance(), checkRxnElementBalance(), WaterProps::coeffThermalExp_IAPWS(), WaterPropsIAPWS::corr(), MixtureFugacityTP::corr0(), WaterPropsIAPWS::corr1(), PDSS_Water::dthermalExpansionCoeffdT(), WaterSSTP::dthermalExpansionCoeffdT(), ChemEquil::equilibrate(), FixedChemPotSSTP::FixedChemPotSSTP(), GibbsExcessVPSSTP::getActivityCoefficients(), getFloatArray(), SRI::init(), ChemEquil::initialize(), PDSS_HKFT::initThermo(), NasaThermo::install(), SimpleThermo::install(), ShomateThermo::install(), WaterProps::isothermalCompressibility_IAPWS(), oxygen::ldens(), nitrogen::ldens(), hydrogen::ldens(), methane::ldens(), Heptane::ldens(), CarbonDioxide::ldens(), RedlichKwongMFTP::NicholsSolve(), water::Psat(), oxygen::Psat(), nitrogen::Psat(), hydrogen::Psat(), methane::Psat(), HFC134a::Psat(), Heptane::Psat(), CarbonDioxide::Psat(), MargulesVPSSTP::readXMLBinarySpecies(), Sim1D::refine(), Substance::Set(), Substance::set_TPp(), Refiner::setCriteria(), vcs_VolPhase::setMoleFractionsState(), vcs_VolPhase::setMolesFromVCSCheck(), PDSS_Water::setPressure(), SurfPhase::setSiteDensity(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), SingleSpeciesTP::setState_UV(), vcs_VolPhase::setTotalMoles(), RootFind::solve(), ChemEquil::update(), Plog::update_C(), Substance::update_sat(), MixTransport::update_T(), PecosTransport::update_T(), AqueousTransport::update_T(), SimpleTransport::update_T(), LiquidTransport::update_T(), Reactor::updateState(), GasTransportData::validate(), NasaPoly2::validate(), Plog::validate(), VCS_SOLVE::vcs_dfe(), VCS_SOLVE::vcs_nondim_TP(), VCS_SOLVE::vcs_popPhasePossible(), VCS_SOLVE::vcs_prob_specifyFully(), VCS_SOLVE::vcs_prob_update(), C_AnyN::writeDecrementReaction(), C_AnyN::writeDecrementSpecies(), C_AnyN::writeIncrementReaction(), C_AnyN::writeIncrementSpecies(), and C_AnyN::writeMultiply().

std::string int2str	(	const int	n,
		const std::string &	fmt = "%d"
	)

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 39 of file stringUtils.cpp.

Referenced by XML_Node::addAttribute(), GasKinetics::addReaction(), AqueousKinetics::addReaction(), ReactorNet::addReactor(), Reactor::addSensitivityReaction(), InterfaceKinetics::applyVoltageKfwdCorrection(), NonlinearSolver::beuler_jac(), NonlinearSolver::boundStep(), Kinetics::checkDuplicates(), Domain1D::componentName(), MultiNewton::dampStep(), VCS_SOLVE::delta_species(), NonlinearSolver::deltaBoundStep(), WaterPropsIAPWS::density(), WaterPropsIAPWS::density_const(), NonlinearSolver::doAffineNewtonSolve(), Elements::elementName(), ChemEquil::equilibrate(), MultiPhase::equilibrate(), ThermoPhase::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_TV(), IdealGasReactor::evalEqs(), Reactor::evalEqs(), SquareMatrix::factor(), SquareMatrix::factorQR(), EdgeKinetics::finalize(), InterfaceKinetics::finalize(), XML_Node::findNameIDIndex(), fmt(), GibbsExcessVPSSTP::getActivityCoefficients(), getEfficiencies(), getFalloff(), MultiTransport::getMassFluxes(), MultiTransport::getMultiDiffCoeffs(), HighPressureGasTransport::getMultiDiffCoeffs(), getRateCoefficient(), importPhase(), Falloff::init(), Troe::init(), SRI::init(), ReactorNet::initialize(), Rate1< Cantera::Plog >::install(), NasaThermo::install(), SimpleThermo::install(), ShomateThermo::install(), GeneralSpeciesThermo::install_STIT(), LatticeSolidPhase::installSlavePhases(), CVodeInt::integrate(), CVodesIntegrator::integrate(), invert(), GasKinetics::modifyReaction(), Kinetics::modifyReaction(), newSpeciesThermoInterpType(), Sim1D::newtonSolve(), VPSSMgrFactory::newVPSSMgr(), polyfit(), solveProb::print_header(), solveSP::print_header(), NonlinearSolver::print_solnDelta_norm_contrib(), HMWSoln::printCoeffs(), solveProb::printFinal(), solveSP::printIteration(), solveProb::printIteration(), WaterPropsIAPWS::psat(), SquareMatrix::rcond(), BandMatrix::rcond(), SquareMatrix::rcondQR(), readFalloff(), NonlinearSolver::residErrorNorm(), Sim1D::restore(), StFlow::restore(), Domain1D::restore(), MolalityVPSSTP::setpHScale(), Sim1D::setValue(), NonlinearSolver::solnErrorNorm(), SquareMatrix::solve(), MultiNewton::solve(), solve(), SquareMatrix::solveQR(), solveSP::solveSurfProb(), Kinetics::speciesPhaseIndex(), MultiNewton::step(), CVodeInt::step(), CVodesIntegrator::step(), InterfaceKinetics::updateKc(), DustyGasTransport::updateMultiDiffCoeffs(), IdealGasReactor::updateState(), Reactor::updateState(), Sim1D::value(), vcs_Cantera_to_vprob(), vcs_determine_PhaseStability(), VCS_SOLVE::vcs_dfe(), vcs_equilibrate_1(), VCS_SOLVE::vcs_evaluate_speciesType(), VCS_SOLVE::vcs_nondim_Farad(), VCS_SOLVE::vcs_nondimMult_TP(), VCS_SOLVE::vcs_popPhasePossible(), VCS_SOLVE::vcs_printSpeciesChemPot(), VCS_SOLVE::vcs_switch_elem_pos(), VCS_SOLVE::vcs_updateVP(), vcsUtil_gasConstant(), OneDim::writeStats(), and XML_Error::XML_Error().

std::string int2str

(

const size_t

n

)

Convert an unsigned integer to a string.

Parameters

n	int to be converted

Definition at line 50 of file stringUtils.cpp.

std::string vec2str	(	const vector_fp &	v,
		const std::string &	fmt = "%g",
		const std::string &	sep = ", "
	)

Convert a vector to a string (separated by commas)

Parameters

v	vector to be converted
fmt	Format to be used (printf style) for each element
sep	Separator

Definition at line 57 of file stringUtils.cpp.

Referenced by GasTransport::fitProperties(), and MMCollisionInt::init().

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 73 of file stringUtils.cpp.

Referenced by PDSS_IonsFromNeutral::constructPDSSXML(), PDSS_HKFT::constructPDSSXML(), IonsFromNeutralVPSSTP::constructPhaseXML(), HMWSoln::constructPhaseXML(), LiquidTranInteraction::init(), VPSSMgr_Water_HKFT::initThermoXML(), MaskellSolidSolnPhase::initThermoXML(), MolarityIonicVPSSTP::initThermoXML(), IdealSolnGasVPSS::initThermoXML(), RedlichKwongMFTP::initThermoXML(), RedlichKisterVPSSTP::initThermoXML(), MixedSolventElectrolyte::initThermoXML(), MargulesVPSSTP::initThermoXML(), IonsFromNeutralVPSSTP::initThermoXML(), PhaseCombo_Interaction::initThermoXML(), LatticePhase::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), DebyeHuckel::initThermoXML(), HMWSoln::initThermoXML(), interp_est(), HMWSoln::interp_est(), KineticsFactory::newKinetics(), TransportFactory::newLTP(), newReaction(), newSpeciesThermoInterpType(), SpeciesThermoFactory::newSpeciesThermoManager(), readFalloff(), HMWSoln::readXMLBinarySalt(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), PhaseCombo_Interaction::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 88 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 106 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 117 of file stringUtils.cpp.

References firstChar(), and lastChar().

Referenced by Phase::addElement(), Elements::addUniqueElement(), XML_Node::addValue(), ck2cti(), fpValueCheck(), intValue(), parseCompString(), parseSpeciesName(), XML_Reader::parseTag(), 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 124 of file stringUtils.cpp.

Referenced by Application::addDataDirectory().

compositionMap parseCompString	(	const std::string &	ss,
		const std::vector< std::string > &	names = std::vector< std::string >()
	)

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

Elements present in names but not in the composition string will have a value of 0. Elements present in the composition string but not in names will generate an exception. The composition is a double. Example:

Input is

"ice:1 snow:2" names = ["fire", "ice", "snow"]

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

Parameters

ss	original string consisting of multiple key:composition pairs on multiple lines
names	(optional) valid names for elements in the composition map. If empty or unspecified, all values are allowed.

Returns

map of names to values

Definition at line 135 of file stringUtils.cpp.

References fpValueCheck(), npos, and stripws().

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), newSpecies(), SurfPhase::setCoveragesByName(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), and MultiPhase::setMolesByName().

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.

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 167 of file stringUtils.cpp.

References npos, and warn_deprecated().

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

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 189 of file stringUtils.cpp.

References fpValueCheck(), and warn_deprecated().

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

Deprecated:

Unused function to be removed after Cantera 2.2.

Definition at line 212 of file stringUtils.cpp.

References warn_deprecated().

Referenced by logfileName().

int intValue

(

const 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 230 of file stringUtils.cpp.

References stripws().

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

doublereal fpValue

(

const std::string &

val

)

Translate a string into one doublereal value.

No error checking is done on the conversion.

Parameters

val	String value of the double

Returns

Returns a doublereal value

Definition at line 235 of file stringUtils.cpp.

Referenced by Elements::addElement(), Phase::addElement(), Elements::addUniqueElement(), fpValueCheck(), getEfficiencies(), getFalloff(), getFloatCurrent(), getRateCoefficient(), getReagents(), MaskellSolidSolnPhase::initThermoXML(), DebyeHuckel::initThermoXML(), HMWSoln::initThermoXML(), installElements(), newAdsorbateThermoFromXML(), newConstCpThermoFromXML(), newMu0ThermoFromXML(), newNasa9ThermoFromXML(), newNasaThermoFromXML(), newShomateThermoFromXML(), newStatMechThermoFromXML(), and PecosTransport::read_blottner_transport_table().

doublereal fpValueCheck

(

const std::string &

val

)

Translate a string into one doublereal value, with error checking.

fpValueCheck is a wrapper around the C++ stringstream double parser. 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. stringstreams only interpret 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 raise an exception. It will raise a CanteraError 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.

It always use the C locale, regardless of any locale settings.

Parameters

val	String representation of the number

Returns

Returns a doublereal value

Definition at line 244 of file stringUtils.cpp.

References fpValue(), and stripws().

Referenced by Phase::addElement(), Elements::addUniqueElement(), PDSS_IonsFromNeutral::constructPDSSXML(), PDSS_HKFT::constructPDSSXML(), HMWSoln::constructPhaseXML(), fillArrayFromString(), XML_Node::fp_value(), getFloatArray(), getMatrixValues(), HMWSoln::initThermoXML(), installElements(), parseCompString(), readFalloff(), HMWSoln::readXMLBinarySalt(), HMWSoln::readXMLPsiCommonAnion(), HMWSoln::readXMLPsiCommonCation(), LatticeSolidPhase::setParametersFromXML(), and strSItoDbl().

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

Deprecated:

Unused function to be removed after Cantera 2.2.

Definition at line 290 of file stringUtils.cpp.

References getBaseName(), and warn_deprecated().

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 298 of file stringUtils.cpp.

Referenced by ReactionStoichMgr::writeCreationRates(), ReactionStoichMgr::writeDestructionRates(), and ReactionStoichMgr::writeNetProductionRates().

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

[in]	nameStr	Name string containing the phase name and the species name separated by a colon. The phase name is optional. example: "silane:SiH4"
[out]	phaseName	Name of the phase, if specified. If not specified, a blank string is returned.

Returns

Species name is returned. If nameStr is blank an empty string is returned.

Definition at line 317 of file stringUtils.cpp.

References npos, and stripws().

Referenced by Phase::speciesIndex().

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 343 of file stringUtils.cpp.

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

Referenced by PDSS_HKFT::constructPDSSXML(), and newShomateForMineralEQ3().

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 367 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 392 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 409 of file stringUtils.cpp.

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

Referenced by getStringArray(), and strSItoDbl().

void copyString	(	const std::string &	source,
		char *	dest,
		size_t	length
	)

Copy the contents of a std::string into a char array of a given length.

Definition at line 433 of file stringUtils.cpp.

static string::size_type Cantera::findUnbackslashed ( const 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 141 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 1108 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_IonsFromNeutral::constructPDSSFile(), PDSS_HKFT::constructPDSSFile(), PDSS_Water::constructPDSSFile(), PDSS_SSVol::constructPDSSFile(), IonsFromNeutralVPSSTP::constructPhaseFile(), HMWSoln::constructPhaseFile(), DebyeHuckel::DebyeHuckel(), HMWSoln::HMWSoln(), IdealMolalSoln::IdealMolalSoln(), IdealSolidSolnPhase::IdealSolidSolnPhase(), ThermoPhase::initThermoFile(), LatticePhase::LatticePhase(), MargulesVPSSTP::MargulesVPSSTP(), MixedSolventElectrolyte::MixedSolventElectrolyte(), MolarityIonicVPSSTP::MolarityIonicVPSSTP(), Phase::operator=(), PhaseCombo_Interaction::PhaseCombo_Interaction(), RedlichKisterVPSSTP::RedlichKisterVPSSTP(), Phase::setXMLdata(), and WaterSSTP::WaterSSTP().

int _equilflag

(

const char *

xy

)

map property strings to integers

Definition at line 24 of file ChemEquil.cpp.

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

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.

Definition at line 161 of file vcs_equilibrate.cpp.

References vcs_MultiPhaseEquil::determine_PhaseStability(), MultiPhase::init(), int2str(), and vcs_MultiPhaseEquil::reportCSV().

int vcs_Cantera_to_vprob	(	MultiPhase *	mphase,
		VCS_PROB *	vprob
	)

Translate a MultiPhase object into a VCS_PROB problem definition object.

Parameters

mphase	MultiPhase object that is the source for all of the information
vprob	VCS_PROB problem definition that gets all of the information

Note, both objects share the underlying ThermoPhase objects. So, neither can be const objects.

Definition at line 753 of file vcs_MultiPhaseEquil.cpp.

References ThermoPhase::activityConvention(), VCS_PROB::addOnePhaseSpecies(), VCS_PROB::addPhaseElements(), cEdge, VCS_PROB::Charge, Phase::charge(), cIdealGas, cSurf, ThermoPhase::electricPotential(), ThermoPhase::eosType(), VCS_PROB::FormulaMatrix, vcs_SpeciesProperties::FormulaMatrixCol, vcs_VolPhase::G0_calc_one(), VCS_PROB::gai, ThermoPhase::getChemPotentials(), ThermoPhase::getParameters(), VCS_PROB::iest, VCS_SPECIES_THERMO::IndexPhase, VCS_SPECIES_THERMO::IndexSpeciesPhase, int2str(), vcs_VolPhase::m_eqnState, vcs_VolPhase::m_gasPhase, VCS_PROB::m_gibbsSpecies, VCS_PROB::m_printLvl, vcs_VolPhase::m_singleSpecies, VCS_PROB::m_VCS_UnitsFormat, VCS_PROB::mf, Phase::molecularWeight(), MultiPhase::moleFraction(), Phase::name(), VCS_PROB::ne, Phase::nElements(), VCS_PROB::NPhase, MultiPhase::nPhases(), VCS_PROB::nspecies, MultiPhase::nSpecies(), Phase::nSpecies(), vcs_VolPhase::nSpecies(), VCS_SPECIES_THERMO::OwningPhase, vcs_VolPhase::p_activityConvention, vcs_VolPhase::p_VCS_UnitsFormat, MultiPhase::phase(), VCS_PROB::PhaseID, vcs_VolPhase::PhaseName, plogf, VCS_PROB::PresPA, MultiPhase::pressure(), VCS_PROB::prob_type, SpeciesThermo::reportParams(), SpeciesThermo::reportType(), vcs_VolPhase::resize(), VCS_PROB::set_gai(), vcs_VolPhase::setElectricPotential(), vcs_VolPhase::setMolesFromVCS(), vcs_VolPhase::setPtrThermoPhase(), vcs_VolPhase::setState_TP(), vcs_VolPhase::setTotalMoles(), SIMPLE, MultiPhase::speciesMoles(), MultiPhase::speciesName(), vcs_VolPhase::speciesProperty(), VCS_PROB::SpeciesThermo, ThermoPhase::speciesThermo(), VCS_PROB::SpeciesUnknownType, vcs_VolPhase::speciesUnknownType(), vcs_VolPhase::spGlobalIndexVCS(), vcs_SpeciesProperties::SpName, VCS_PROB::SpName, VCS_SPECIES_THERMO::SS0_Cp0, VCS_SPECIES_THERMO::SS0_feSave, VCS_SPECIES_THERMO::SS0_H0, VCS_SPECIES_THERMO::SS0_Model, VCS_SPECIES_THERMO::SS0_S0, VCS_SPECIES_THERMO::SS0_T0, VCS_SPECIES_THERMO::SS0_TSave, VCS_SPECIES_THERMO::SSStar_Model, VCS_SPECIES_THERMO::SSStar_Vol0, VCS_SPECIES_THERMO::SSStar_Vol_Model, string16_EOSType(), VCS_PROB::T, MultiPhase::temperature(), vcs_VolPhase::totalMoles(), vcs_VolPhase::totalMolesInert(), vcs_VolPhase::transferElementsFM(), VCS_SPECIES_THERMO::UseCanteraCalls, vcs_VolPhase::usingCanteraCalls(), VCS_DATA_PTR, VCS_SPECIES_TYPE_INTERFACIALVOLTAGE, VCS_SPECIES_TYPE_MOLNUM, VCS_SSVOL_IDEALGAS, VCS_STATECALC_OLD, VCS_SUCCESS, vcsUtil_gasConstant(), VCS_PROB::Vol, MultiPhase::volume(), vcs_VolPhase::VP_ID_, VCS_PROB::VPhaseList, VCS_PROB::w, and VCS_PROB::WtSpecies.

int vcs_Cantera_update_vprob	(	MultiPhase *	mphase,
		VCS_PROB *	vprob
	)

Translate a MultiPhase information into a VCS_PROB problem definition object.

This version updates the problem statement information only. All species and phase definitions remain the same.

Parameters

mphase	MultiPhase object that is the source for all of the information
vprob	VCS_PROB problem definition that gets all of the information

Definition at line 1142 of file vcs_MultiPhaseEquil.cpp.

References ThermoPhase::electricPotential(), ThermoPhase::getChemPotentials(), VCS_PROB::iest, vcs_VolPhase::m_eqnState, vcs_VolPhase::m_gasPhase, VCS_PROB::m_gibbsSpecies, VCS_PROB::m_printLvl, vcs_VolPhase::m_singleSpecies, VCS_PROB::mf, MultiPhase::moleFraction(), VCS_PROB::NPhase, MultiPhase::nPhases(), npos, VCS_PROB::nspecies, Phase::nSpecies(), vcs_VolPhase::nSpecies(), MultiPhase::phase(), VCS_PROB::PhaseID, vcs_VolPhase::PhaseName, vcs_VolPhase::phiVarIndex(), plogf, VCS_PROB::PresPA, MultiPhase::pressure(), VCS_PROB::prob_type, VCS_PROB::set_gai(), vcs_VolPhase::setElectricPotential(), vcs_VolPhase::setExistence(), vcs_VolPhase::setMolesFromVCS(), vcs_VolPhase::setState_TP(), MultiPhase::speciesMoles(), VCS_PROB::SpeciesUnknownType, vcs_VolPhase::spGlobalIndexVCS(), VCS_PROB::SpName, string16_EOSType(), VCS_PROB::T, MultiPhase::temperature(), vcs_VolPhase::totalMoles(), vcs_VolPhase::totalMolesInert(), VCS_DATA_PTR, VCS_PHASE_EXIST_ALWAYS, VCS_PHASE_EXIST_NO, VCS_PHASE_EXIST_YES, VCS_SPECIES_TYPE_INTERFACIALVOLTAGE, VCS_STATECALC_OLD, VCS_SUCCESS, VCS_PROB::Vol, MultiPhase::volume(), vcs_VolPhase::VP_ID_, VCS_PROB::VPhaseList, and VCS_PROB::w.

int vcsUtil_root1d	(	double	xmin,
		double	xmax,
		size_t	itmax,
		VCS_FUNC_PTR	func,
		void *	fptrPassthrough,
		double	FuncTargVal,
		int	varID,
		double *	xbest,
		int	printLvl = 0
	)

One dimensional root finder.

This root finder will find the root of a one dimensional equation

\[ f(x) = 0 \]

where x is a bounded quantity: \( x_{min} < x < x_max \)

The function to be minimized must have the following call structure:

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

xval is the current value of the x variable. Vtarget is the requested value of f(x), usually 0. varID is an integer that is passed through. fptrPassthrough is a void pointer that is passed through. err is a return error indicator. err = 0 is the norm. anything else is considered a fatal error. The return value of the function is the current value of f(xval).

Parameters

xmin	Minimum permissible value of the x variable
xmax	Maximum permissible value of the x parameter
itmax	Maximum number of iterations
func	function pointer, pointing to the function to be minimized
fptrPassthrough	Pointer to void that gets passed through the rootfinder, unchanged, to the func.
FuncTargVal	Target value of the function. This is usually set to zero.
varID	Variable ID. This is usually set to zero.
xbest	Pointer to the initial value of x on input. On output This contains the root value.
printLvl	Print level of the routine.

Following is a nontrial example for vcs_root1d() in which the position of a cylinder floating on the water is calculated.

#include <cmath>
#include <cstdlib>

#include "equil/vcs_internal.h"

const double g_cgs = 980.;
const double mass_cyl = 0.066;
const double diam_cyl = 0.048;
const double rad_cyl = diam_cyl / 2.0;
const double len_cyl  = 5.46;
const double vol_cyl  = Pi * diam_cyl * diam_cyl / 4 * len_cyl;
const double rho_cyl = mass_cyl / vol_cyl;
const double rho_gas = 0.0;
const double rho_liq = 1.0;
const double sigma = 72.88;
// Contact angle in radians
const double alpha1 = 40.0 / 180. * Pi;

double func_vert(double theta1, double h_2, double rho_c) {
  double f_grav = - Pi * rad_cyl * rad_cyl * rho_c * g_cgs;
  double tmp = rad_cyl * rad_cyl * g_cgs;
  double tmp1 = theta1 + sin(theta1) * cos(theta1) - 2.0 * h_2 / rad_cyl * sin(theta1);
  double f_buoy = tmp * (Pi * rho_gas + (rho_liq - rho_gas) * tmp1);
  double f_sten = 2 * sigma * sin(theta1 + alpha1 - Pi);
  return f_grav +  f_buoy +  f_sten;
}
double calc_h2_farfield(double theta1) {
  double rhs = sigma * (1.0 + cos(alpha1 + theta1));
  rhs *= 2.0;
  rhs = rhs / (rho_liq - rho_gas) / g_cgs;
  double sign = -1.0;
  if (alpha1 + theta1 < Pi) sign = 1.0;
  double res = sign * sqrt(rhs);
  return res + rad_cyl * cos(theta1);
}
double funcZero(double xval, double Vtarget, int varID, void *fptrPassthrough, int *err) {
  double theta = xval;
  double h2 = calc_h2_farfield(theta);
  return func_vert(theta, h2, rho_cyl);
}
int main () {
  double thetamax = Pi;
  double thetamin = 0.0;
  int maxit = 1000;
  int iconv;
  double thetaR = Pi/2.0;
  int printLvl = 4;

  iconv =  vcsUtil_root1d(thetamin, thetamax, maxit,
                          funcZero,
                          (void *) 0, 0.0, 0,
                          &thetaR, printLvl);
  printf("theta = %g\n", thetaR);
  double h2Final = calc_h2_farfield(thetaR);
  printf("h2Final = %g\n", h2Final);
  return 0;
}

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 34 of file vcs_root1d.cpp.

References plogf, sign(), VCS_SUCCESS, and warn_deprecated().

double vcs_l2norm

(

const std::vector< double >

vec

)

determine the l2 norm of a vector of doubles

Parameters

vec	vector of doubles

Returns

Returns the l2 norm of the vector

Definition at line 23 of file vcs_util.cpp.

Referenced by VCS_SOLVE::vcs_phaseStabilityTest().

size_t vcs_optMax	(	const double *	x,
		const double *	xSize,
		size_t	j,
		size_t	n
	)

Finds the location of the maximum component in a double vector.

Parameters

x	pointer to a vector of doubles
xSize	pointer to a vector of doubles used as a multiplier to x[] before making the decision. Ignored if set to NULL.
j	lowest index to search from
n	highest index to search from

Returns

Return index of the greatest value on X(i) searched j <= i < n

Definition at line 37 of file vcs_util.cpp.

Referenced by VCS_SOLVE::vcs_report().

int vcs_max_int	(	const int *	vector,
		int	length
	)

Returns the maximum integer in a list.

Parameters

vector	pointer to a vector of ints
length	length of the integer vector

Returns

returns the max integer value in the list

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 62 of file vcs_util.cpp.

References warn_deprecated().

double vcsUtil_gasConstant

(

int

mu_units

)

Returns the value of the gas constant in the units specified by parameter.

Parameters

mu_units

Specifies the units. VCS_UNITS_KCALMOL: kcal gmol-1 K-1 VCS_UNITS_UNITLESS: 1.0 K-1 VCS_UNITS_KJMOL: kJ gmol-1 K-1 VCS_UNITS_KELVIN: 1.0 K-1 VCS_UNITS_MKS: joules kmol-1 K-1 = kg m2 s-2 kmol-1 K-1

Definition at line 76 of file vcs_util.cpp.

References GasConst_cal_mol_K, and int2str().

Referenced by vcs_VolPhase::_updateG0(), vcs_VolPhase::_updateGStar(), VCS_SPECIES_THERMO::G0_R_calc(), VCS_SPECIES_THERMO::GStar_R_calc(), and vcs_Cantera_to_vprob().

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 96 of file vcs_util.cpp.

References VCS_SPECIES_ACTIVEBUTZERO, VCS_SPECIES_COMPONENT, VCS_SPECIES_DELETED, VCS_SPECIES_INTERFACIALVOLTAGE, VCS_SPECIES_MAJOR, VCS_SPECIES_MINOR, VCS_SPECIES_STOICHZERO, VCS_SPECIES_ZEROEDMS, VCS_SPECIES_ZEROEDPHASE, and VCS_SPECIES_ZEROEDSS.

Referenced by VCS_SOLVE::vcs_evaluate_speciesType(), and VCS_SOLVE::vcs_RxnStepSizes().

void vcs_print_stringTrunc	(	const char *	str,
		size_t	space,
		int	alignment
	)

Print a string within a given space limit.

This routine limits the amount of the string that will be printed to a maximum of "space" characters. Printing is done to to Cantera's writelog() function.

Parameters

str	String, which must be null terminated.
space	space limit for the printing.
alignment	Alignment of string within the space: 0 centered 1 right aligned 2 left aligned

Definition at line 154 of file vcs_util.cpp.

References plogf.

Referenced by VCS_SOLVE::vcs_basopt().

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

returns true if the doubles are "equal" and false otherwise

Definition at line 185 of file vcs_util.cpp.

Referenced by vcs_MultiPhaseEquil::reportCSV(), vcs_VolPhase::setMolesFromVCSCheck(), VCS_SOLVE::vcs_dfe(), VCS_SOLVE::vcs_prob_update(), and VCS_SOLVE::vcs_report().

std::string string16_EOSType

(

int

EOSType

)

Return a string representing the equation of state.

Parameters

EOSType

: integer value of the equation of state

Returns

returns a string representing the EOS. The string is no more than 16 characters.

Definition at line 954 of file vcs_VolPhase.cpp.

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

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

static

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

Definition at line 1122 of file vcs_VolPhase.cpp.

References Phase::charge(), and Phase::nSpecies().

Referenced by chargeNeutralityElement(), and vcs_VolPhase::transferElementsFM().

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 1138 of file vcs_VolPhase.cpp.

References ThermoPhase::chargeNeutralityNecessary(), and hasChargedSpecies().

Referenced by vcs_VolPhase::transferElementsFM().

static void Cantera::addV ( int  kkinspec, double  ps, std::vector< int > &  m_Products, std::vector< doublereal > &  m_ProductStoich  )

static

add the species into the list of products or reactants

Note this function gets called for both the product and reactant sides. However, it's only called for one side or another.

Parameters

kkinspec	kinetic species index of the product

Definition at line 72 of file ExtraGlobalRxn.cpp.

References addV().

Referenced by addV().

shared_ptr< Falloff > newFalloff	(	int	type,
		const vector_fp &	c
	)

Return a pointer to a new falloff function calculator.

Parameters

type	Integer flag specifying the type of falloff function. The standard types are defined in file reaction_defs.h. A factory class derived from FalloffFactory may define other types as well.
c	input vector of doubles which populates the falloff parameterization.

Returns

Returns a pointer to a new Falloff class.

Definition at line 35 of file FalloffFactory.cpp.

References FalloffFactory::factory().

Referenced by readFalloff().

bool Cantera::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.

Parameters

[in]	rxn	XML node pointing to the reaction element in the XML tree.
[in]	kin	Reference to the kinetics object to install the information into.
[in]	rp	1 -> Go get the reactants for a reaction; -1 -> Go get the products for a reaction
[in]	default_phase	Name for the default phase to loop up species in.
[out]	spnum	vector of species numbers found. Length is number of reactants or products.
[out]	stoich	stoichiometric coefficient of the reactant or product. Length is number of reactants or products.
[out]	order	Order of the reactant and product in the reaction rate expression.
[in]	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.

Deprecated:

Now handled through newReaction() and its support functions. To be removed after Cantera 2.2.

Definition at line 94 of file importKinetics.cpp.

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

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

static

getArrhenius() parses the XML element called Arrhenius.

The Arrhenius expression is

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

Deprecated:

to be removed after Cantera 2.2.

Definition at line 203 of file importKinetics.cpp.

References GasConstant, and 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

Deprecated:

to be removed after Cantera 2.2.

Definition at line 240 of file importKinetics.cpp.

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

Referenced by getRateCoefficient().

static void Cantera::getCoverageDependence ( const XML_Node &  node, thermo_t &  surfphase, ReactionData &  rdata  )

static

Read the XML data concerning the coverage dependence of an interfacial reaction.

Parameters

node	XML node with name reaction containing the reaction information
surfphase	Surface phase
rdata	Reaction data for the reaction.

Example:

        <coverage species="CH3*">
           <a> 1.0E-5 </a>
           <m> 0.0 </m>
           <actEnergy> 0.0 </actEnergy>
        </coverage>

Deprecated:

to be removed after Cantera 2.2.

Definition at line 328 of file importKinetics.cpp.

References ReactionData::cov, GasConstant, XML_Node::getChildren(), getFloat(), and Phase::speciesIndex().

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>

Deprecated:

to be removed after Cantera 2.2.

Definition at line 359 of file importKinetics.cpp.

References ReactionData::falloffParameters, ReactionData::falloffType, fpValue(), 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'.

Deprecated:

to be removed after Cantera 2.2.

Definition at line 393 of file importKinetics.cpp.

References ReactionData::default_3b_eff, fpValue(), getPairs(), Phase::id(), int2str(), Kinetics::kineticsSpeciesIndex(), npos, ReactionData::number, Kinetics::thermo(), and ReactionData::thirdBodyEfficiencies.

Referenced by getRateCoefficient().

void Cantera::readFalloff	(	FalloffReaction &	R,
		const XML_Node &	rc_node
	)

Parse falloff parameters, given a rateCoeff node.

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

Definition at line 288 of file Reaction.cpp.

References XML_Node::child(), FalloffReaction::falloff, fpValueCheck(), getStringArray(), int2str(), lowercase(), and newFalloff().

shared_ptr< Reaction > newReaction

(

const XML_Node &

rxn_node

)

Create a new Reaction object for the reaction defined in rxn_node

Definition at line 607 of file Reaction.cpp.

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

Referenced by getReactions(), and installReactionArrays().

std::vector< shared_ptr< Reaction > > getReactions

(

const XML_Node &

node

)

Create Reaction objects for all <reaction> nodes in an XML document.

The <reaction> nodes are assumed to be children of the <reactionData> node in an XML document with a <ctml> root node, as in the case of XML files produced by conversion from CTI files.

This function can be used in combination with get_XML_File() and get_XML_from_string() to get Reaction objects from either a file or a string, respectively, where the string or file is formatted as either CTI or XML.

If Reaction objects are being created from a CTI definition that does not contain corresponding phase definitions, then one of the following must be true, or the resulting rate constants will be incorrect:

• The rate constants are expressed in (kmol, meter, second) units
• A units directive is included and all reactions take place in bulk (e.g. gas) phases

Definition at line 668 of file Reaction.cpp.

References XML_Node::child(), XML_Node::getChildren(), and newReaction().

static doublereal Cantera::calc_damping ( doublereal  x[], doublereal  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 617 of file solveSP.cpp.

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 303 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 468 of file BEulerInt.cpp.

Referenced by BEulerInt::beuler_jac(), and NonlinearSolver::beuler_jac().

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 90 of file CVodesIntegrator.cpp.

References CVodesIntegrator::m_error_message.

Referenced by CVodesIntegrator::initialize().

DAE_Solver * newDAE_Solver	(	const 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,
		size_t	nrhs = 1,
		size_t	ldb = 0
	)

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

Definition at line 127 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(), solve(), 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 176 of file DenseMatrix.cpp.

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

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 181 of file DenseMatrix.cpp.

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

Referenced by DustyGasTransport::getMolarFluxes(), MultiPhaseEquil::MultiPhaseEquil(), MultiPhaseEquil::stepComposition(), PecosTransport::thermalConductivity(), GasTransport::viscosity(), PecosTransport::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 188 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 195 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(), HighPressureGasTransport::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 35 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 117 of file funcs.cpp.

References int2str().

Referenced by GasTransport::fitProperties().

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 35 of file RootFind.cpp.

Referenced by RootFind::solve().

static int Cantera::interp_est ( const 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 556 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 171 of file Elements.cpp.

References awData::atomicWeight, and aWTable.

Referenced by Phase::addElement().

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 819 of file IonsFromNeutralVPSSTP.cpp.

Referenced by IonsFromNeutralVPSSTP::initThermoXML().

shared_ptr< Species > newSpecies

(

const XML_Node &

species_node

)

Create a new Species object from a 'species' XML_Node.

Definition at line 61 of file Species.cpp.

References XML_Node::child(), getFloat(), XML_Node::hasChild(), newSpeciesThermoInterpType(), newTransportData(), parseCompString(), and XML_Node::value().

Referenced by getSpecies(), importPhase(), and installSpecies().

std::vector< shared_ptr< Species > > getSpecies

(

const XML_Node &

node

)

Generate Species objects for all <species> nodes in an XML document.

The <species> nodes are assumed to be children of the <speciesData> node in an XML document with a <ctml> root node, as in the case of XML files produced by conversion from CTI files.

This function can be used in combination with get_XML_File and get_XML_from_string to get Species objects from either a file or a string, respectively, where the string or file is formatted as either CTI or XML.

Definition at line 83 of file Species.cpp.

References XML_Node::child(), XML_Node::getChildren(), and newSpecies().

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

Deprecated:

Definition at line 52 of file SpeciesThermoFactory.cpp.

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

Referenced by SpeciesThermoFactory::newSpeciesThermo().

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

Returns the pointer to the newly allocated SpeciesThermoInterpType object

Definition at line 186 of file SpeciesThermoFactory.cpp.

References ADSORBATE, CONSTANT_CP, int2str(), MU0_INTERP, NASA1, NASA2, SHOMATE1, SHOMATE2, and SIMPLE.

Referenced by VPSSMgr_IdealGas::createInstallPDSS(), FixedChemPotSSTP::FixedChemPotSSTP(), GeneralSpeciesThermo::install(), VPSSMgr::installSTSpecies(), and newSpecies().

SpeciesThermoInterpType * newSpeciesThermoInterpType	(	const std::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

Returns the pointer to the newly allocated SpeciesThermoInterpType object

Definition at line 211 of file SpeciesThermoFactory.cpp.

References ADSORBATE, CONSTANT_CP, lowercase(), MU0_INTERP, NASA1, NASA2, NASA9, NASA9MULTITEMP, newSpeciesThermoInterpType(), SHOMATE1, and SHOMATE2.

static SpeciesThermoInterpType* Cantera::newNasaThermoFromXML ( vector< XML_Node * >  nodes )

static

Create a NASA polynomial thermodynamic property parameterization for a species from a set ! of XML nodes.

This is called if a 'NASA' node is found in the XML input.

Parameters

nodes

vector of 1 or 2 'NASA' XML_Nodes, each defining the coefficients for a temperature range

Definition at line 249 of file SpeciesThermoFactory.cpp.

References XML_Node::child(), fpValue(), getFloatArray(), XML_Node::hasAttrib(), NASA, newSpeciesThermoInterpType(), and OneAtm.

Referenced by newSpeciesThermoInterpType().

SpeciesThermoInterpType* Cantera::newShomateForMineralEQ3

(

const XML_Node &

MinEQ3node

)

Create a Shomate polynomial from an XML node giving the 'EQ3' coefficients.

This is called if a 'MinEQ3' node is found in the XML input.

Parameters

MinEQ3node

The XML_Node containing the MinEQ3 parameterization

Definition at line 312 of file SpeciesThermoFactory.cpp.

References getFloatDefaultUnits(), newSpeciesThermoInterpType(), SHOMATE1, and strSItoDbl().

Referenced by newSpeciesThermoInterpType().

static SpeciesThermoInterpType* Cantera::newShomateThermoFromXML ( vector< XML_Node * > &  nodes )

static

Create a Shomate polynomial thermodynamic property parameterization for a species.

This is called if a 'Shomate' node is found in the XML input.

Parameters

nodes

vector of 1 or 2 'Shomate' XML_Nodes, each defining the coefficients for a temperature range

Definition at line 372 of file SpeciesThermoFactory.cpp.

References fpValue(), getFloatArray(), newSpeciesThermoInterpType(), OneAtm, and SHOMATE.

Referenced by newSpeciesThermoInterpType().

static SpeciesThermoInterpType* Cantera::newConstCpThermoFromXML ( XML_Node &  f )

static

Create a "simple" constant heat capacity thermodynamic property parameterization for a ! species.

This is called if a 'const_cp' XML node is found

Parameters

f	'const_cp' XML node

Definition at line 445 of file SpeciesThermoFactory.cpp.

References CONSTANT_CP, fpValue(), getFloat(), newSpeciesThermoInterpType(), and OneAtm.

Referenced by newSpeciesThermoInterpType().

static SpeciesThermoInterpType* Cantera::newNasa9ThermoFromXML ( const std::vector< XML_Node * > &  tp )

static

Create a NASA9 polynomial thermodynamic property parameterization for a species.

This is called if a 'NASA9' Node is found in the XML input.

Parameters

tp	Vector of XML Nodes that make up the parameterization

Definition at line 470 of file SpeciesThermoFactory.cpp.

References XML_Node::child(), fpValue(), getFloatArray(), XML_Node::hasAttrib(), XML_Node::hasChild(), XML_Node::name(), and OneAtm.

Referenced by newSpeciesThermoInterpType().

static StatMech* Cantera::newStatMechThermoFromXML ( XML_Node &  f )

static

Create a stat mech based property solver for a species.

Deprecated:

Definition at line 512 of file SpeciesThermoFactory.cpp.

References fpValue(), XML_Node::hasAttrib(), and OneAtm.

Referenced by newSpeciesThermoInterpType().

static SpeciesThermoInterpType* Cantera::newAdsorbateThermoFromXML ( const XML_Node &  f )

static

Create an Adsorbate polynomial thermodynamic property parameterization for a species.

This is called if a 'Adsorbate' node is found in the XML input.

Parameters

f	XML Node that contains the parameterization

Definition at line 538 of file SpeciesThermoFactory.cpp.

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

Referenced by newSpeciesThermoInterpType().

SpeciesThermoInterpType * newSpeciesThermoInterpType

(

const XML_Node &

thermoNode

)

Create a new SpeciesThermoInterpType object from XML_Node.

Parameters

thermoNode

'thermo' XML_Node (child of the 'species' node) with child nodes representing parameterizations for one or more temperature ranges

Returns

Returns the pointer to the newly allocated SpeciesThermoInterpType object

Definition at line 597 of file SpeciesThermoFactory.cpp.

References XML_Node::children(), lowercase(), newAdsorbateThermoFromXML(), newConstCpThermoFromXML(), newMu0ThermoFromXML(), newNasa9ThermoFromXML(), newNasaThermoFromXML(), newShomateForMineralEQ3(), newShomateThermoFromXML(), and newStatMechThermoFromXML().

Referenced by SpeciesThermoFactory::installThermoForSpecies(), newConstCpThermoFromXML(), newNasaThermoFromXML(), newShomateForMineralEQ3(), newShomateThermoFromXML(), and newSpeciesThermoInterpType().

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.

Deprecated:

To be removed after Cantera 2.2. Use GeneralSpeciesThermo directly.

Definition at line 658 of file SpeciesThermoFactory.cpp.

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

SpeciesThermo * newSpeciesThermoMgr	(	const 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.

Deprecated:

To be removed after Cantera 2.2. Use GeneralSpeciesThermo directly.

Definition at line 668 of file SpeciesThermoFactory.cpp.

References SpeciesThermoFactory::newSpeciesThermoManager(), and warn_deprecated().

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

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.

Deprecated:

To be removed after Cantera 2.2.

Definition at line 679 of file SpeciesThermoFactory.cpp.

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

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 219 of file ThermoFactory.cpp.

References XML_Node::child(), XML_Node::getChildren(), getStringArray(), and XML_Node::nChildren().

Referenced by importPhase().

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 56 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 314 of file VPSSMgrFactory.cpp.

References VPSSMgrFactory::newVPSSMgr().

Referenced by importPhase().

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 324 of file VPSSMgrFactory.cpp.

References VPSSMgrFactory::newVPSSMgr().

Referenced by VPSSMgrFactory::newVPSSMgr().

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

static

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 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 27 of file MultiTransport.cpp.

References Pi.

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

shared_ptr< TransportData > newTransportData

(

const XML_Node &

transport_node

)

Create a new TransportData object from a 'transport' XML_Node.

Definition at line 132 of file TransportData.cpp.

Referenced by newSpecies().

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 394 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 416 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 430 of file Array.h.

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

void Cantera::writelog ( const std::string &  msg, int  loglevel  )

inline

Write a message to the log only if loglevel > 0.

Definition at line 149 of file global.h.

References writelog().

T Cantera::clip ( const T &  value, const T &  lower, const T &  upper  )

inline

Clip value such that lower <= value <= upper.

Definition at line 270 of file global.h.

Referenced by ChemEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), ChemEquil::estimateEP_Brinkley(), VCS_SOLVE::recheck_deleted_phase(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), SingleSpeciesTP::setState_UV(), VCS_SOLVE::vcs_deltag(), VCS_SOLVE::vcs_deltag_Phase(), VCS_SOLVE::vcs_minor_alt_calc(), and VCS_SOLVE::vcs_phaseStabilityTest().

int Cantera::sign

(

T

x

)

Sign of a number. Returns -1 if x < 0, 1 if x > 0 and 0 if x == 0.

Definition at line 276 of file global.h.

Referenced by RootFind::solve(), and vcsUtil_root1d().

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 69 of file utilities.h.

Referenced by MixTransport::updateCond_T(), AqueousTransport::updateCond_T(), GasTransport::updateDiff_T(), PecosTransport::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 87 of file utilities.h.

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

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 106 of file utilities.h.

References warn_deprecated().

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 135 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 158 of file utilities.h.

Referenced by ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), Phase::getConcentrations(), SurfPhase::getCp_R(), ThermoPhase::getElementPotentials(), 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(), IdealSolidSolnPhase::getPartialMolarEnthalpies(), LatticePhase::getPartialMolarEnthalpies(), IdealGasPhase::getPartialMolarEnthalpies(), IdealSolnGasVPSS::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarEntropies(), IdealGasPhase::getPartialMolarEntropies(), IdealSolnGasVPSS::getPartialMolarIntEnergies(), RedlichKwongMFTP::getPartialMolarIntEnergies(), ConstDensityThermo::getPureGibbs(), MixtureFugacityTP::getPureGibbs(), IdealGasPhase::getPureGibbs(), VPSSMgr::getStandardChemPotentials(), LatticePhase::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), operator*=(), scale(), ThermoPhase::setElementPotentials(), Phase::setMassFractions(), and VCS_SOLVE::vcs_elabcheck().

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

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 197 of file utilities.h.

References warn_deprecated().

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 234 of file utilities.h.

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

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 271 of file utilities.h.

References warn_deprecated().

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 305 of file utilities.h.

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 343 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 378 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 399 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 439 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 475 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.

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 511 of file utilities.h.

References warn_deprecated().

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 536 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 564 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.

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 590 of file utilities.h.

References scale(), and warn_deprecated().

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 604 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 616 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

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 629 of file utilities.h.

References warn_deprecated().

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 644 of file utilities.h.

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 656 of file utilities.h.

Referenced by NasaThermo::cp_R(), and GasTransport::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 668 of file utilities.h.

Referenced by GasTransport::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 685 of file utilities.h.

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

Const accessor for a value in a std::map.

This is a const alternative to operator[]. Roughly equivalent to the 'at' member function introduced in C++11. Throws std::out_of_range if the key does not exist.

Definition at line 714 of file utilities.h.

Referenced by InterfaceKinetics::buildSurfaceArrhenius(), ThirdBody::efficiency(), ReactionData::efficiency(), SimpleThermo::maxTemp(), SimpleThermo::minTemp(), NasaThermo::modifyOneHf298(), Kinetics::productStoichCoeff(), GeneralSpeciesThermo::provideSTIT(), Kinetics::reactantStoichCoeff(), NasaThermo::reportOneHf298(), ShomateThermo::reportOneHf298(), NasaThermo::reportParams(), SimpleThermo::reportParams(), ShomateThermo::reportParams(), SpeciesThermoDuo< T1, T2 >::reportType(), SurfPhase::setCoveragesByName(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), MultiPhase::setMolesByName(), Phase::species(), Phase::speciesIndex(), NasaThermo::update_one(), SimpleThermo::update_one(), and ShomateThermo::update_one().

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

Const accessor for a value in a std::map.

Definition at line 729 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&

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 32 of file vec_functions.h.

References warn_deprecated().

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

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 48 of file vec_functions.h.

References warn_deprecated().

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

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 66 of file vec_functions.h.

References warn_deprecated().

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

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 83 of file vec_functions.h.

References scale(), and warn_deprecated().

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

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 99 of file vec_functions.h.

References warn_deprecated().

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

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 115 of file vec_functions.h.

References _dot_ratio(), and warn_deprecated().

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

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 131 of file vec_functions.h.

References warn_deprecated().

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.

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 158 of file vec_functions.h.

References warn_deprecated().

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,

Deprecated:

Unused. To be removed after Cantera 2.2.

Definition at line 177 of file vec_functions.h.

References warn_deprecated().

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

inline

Write a vector to a stream.

Definition at line 190 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 712 of file MultiPhase.h.

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

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

inline

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 108 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 82 of file KineticsFactory.h.

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

inline

Create a new kinetics manager.

Definition at line 94 of file KineticsFactory.h.

static std::string Cantera::fmt ( const std::string &  r, size_t  n  )

inlinestatic

Deprecated:

To be removed after Cantera 2.2

Definition at line 139 of file StoichManager.h.

References int2str().

Referenced by C1::writeDecrementReaction(), C2::writeDecrementReaction(), C3::writeDecrementReaction(), C_AnyN::writeDecrementReaction(), C1::writeDecrementSpecies(), C2::writeDecrementSpecies(), C3::writeDecrementSpecies(), C_AnyN::writeDecrementSpecies(), C1::writeIncrementReaction(), C2::writeIncrementReaction(), C3::writeIncrementReaction(), C_AnyN::writeIncrementReaction(), C1::writeIncrementSpecies(), C2::writeIncrementSpecies(), C3::writeIncrementSpecies(), C_AnyN::writeIncrementSpecies(), C1::writeMultiply(), C2::writeMultiply(), C3::writeMultiply(), and C_AnyN::writeMultiply().

static void Cantera::_writeIncrementSpecies ( InputIter  begin, InputIter  end, const std::string &  r, std::map< size_t, std::string > &  out  )

inlinestatic

Deprecated:

To be removed after Cantera 2.2

Definition at line 621 of file StoichManager.h.

static void Cantera::_writeDecrementSpecies ( InputIter  begin, InputIter  end, const std::string &  r, std::map< size_t, std::string > &  out  )

inlinestatic

Deprecated:

To be removed after Cantera 2.2

Definition at line 631 of file StoichManager.h.

static void Cantera::_writeIncrementReaction ( InputIter  begin, InputIter  end, const std::string &  r, std::map< size_t, std::string > &  out  )

inlinestatic

Deprecated:

To be removed after Cantera 2.2

Definition at line 641 of file StoichManager.h.

static void Cantera::_writeDecrementReaction ( InputIter  begin, InputIter  end, const std::string &  r, std::map< size_t, std::string > &  out  )

inlinestatic

Deprecated:

To be removed after Cantera 2.2

Definition at line 651 of file StoichManager.h.

static void Cantera::_writeMultiply ( InputIter  begin, InputIter  end, const std::string &  r, std::map< size_t, std::string > &  out  )

inlinestatic

Deprecated:

To be removed after Cantera 2.2

Definition at line 661 of file StoichManager.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 441 of file ctlapack.h.

Referenced by SquareMatrix::rcondQR().

Variable Documentation

mutex_t dir_mutex

static

Mutex for input directory access.

Definition at line 43 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 46 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 49 of file application.cpp.

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

mutex_t msg_mutex

static

Mutex for access to string messages.

Definition at line 145 of file application.cpp.

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

int BasisOptimize_print_lvl = 0

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

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

Definition at line 13 of file BasisOptimize.cpp.

Referenced by BasisOptimize(), and ElemRearrange().

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 26 of file vcs_solve.cpp.

Referenced by VCS_SOLVE::vcs_initSizes().

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 1288 of file BEulerInt.cpp.

Referenced by MultiNewton::dampStep(), BEulerInt::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 1289 of file BEulerInt.cpp.

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

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 38 of file Elements.cpp.

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

int ntypes = 27

static

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

Definition at line 67 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", "IdealSolnVPSS",
                          "MineralEQ3", "MetalSHEelectrons", "Margules", "PhaseCombo_Interaction",
                          "IonsFromNeutralMolecule", "FixedChemPot", "MolarityIonicVPSSTP",
                          "MixedSolventElectrolyte", "Redlich-Kister", "RedlichKwong",
                          "RedlichKwongMFTP", "MaskellSolidSolnPhase"
                         }

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

Definition at line 70 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, cIdealSolnGasVPSS_iscv,
                          cMineralEQ3, cMetalSHEelectrons,
                          cMargulesVPSSTP,  cPhaseCombo_Interaction, cIonsFromNeutral, cFixedChemPot,
                          cMolarityIonicVPSSTP, cMixedSolventElectrolyte, cRedlichKisterVPSSTP,
                          cRedlichKwongMFTP, cRedlichKwongMFTP, cMaskellSolidSolnPhase
                         }

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

Definition at line 82 of file ThermoFactory.cpp.

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

const doublereal Hij[6][7]

static

Initial value:

= {
    { 0.5132047, 0.2151778, -0.2818107,  0.1778064, -0.04176610,          0.,           0.},
    { 0.3205656, 0.7317883, -1.070786 ,  0.4605040,          0., -0.01578386,           0.},
    { 0.,        1.241044 , -1.263184 ,  0.2340379,          0.,          0.,           0.},
    { 0.,        1.476783 ,         0., -0.4924179,   0.1600435,          0., -0.003629481},
    {-0.7782567,      0.0 ,         0.,  0.       ,          0.,          0.,           0.},
    { 0.1885447,      0.0 ,         0.,  0.       ,          0.,          0.,           0.},
}

Definition at line 329 of file WaterProps.cpp.

const doublereal T_c = 647.096

Critical Temperature value (kelvin)

Definition at line 22 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 24 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 26 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 28 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 37 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

static

Constant to compare dimensionless heat capacities against zero.

Definition at line 537 of file MultiTransport.cpp.

string _types[]

static

Initial value:

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

Definition at line 23 of file ReactorFactory.cpp.

int _itypes[]

static

Initial value:

= {ReservoirType, ReactorType, ConstPressureReactorType,
                          FlowReactorType, IdealGasReactorType,
                          IdealGasConstPressureReactorType
                         }

Definition at line 29 of file ReactorFactory.cpp.

const doublereal SmallNumber = 1.e-300

smallest number to compare to zero.

Definition at line 126 of file ct_defs.h.

Referenced by MultiNewton::dampStep(), SurfPhase::entropy_mole(), Troe::F(), SRI::F(), ConstDensityThermo::getChemPotentials(), MolarityIonicVPSSTP::getChemPotentials(), IdealSolnGasVPSS::getChemPotentials(), IonsFromNeutralVPSSTP::getChemPotentials(), RedlichKwongMFTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), MixedSolventElectrolyte::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), IdealMolalSoln::getChemPotentials(), PhaseCombo_Interaction::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials(), LatticePhase::getChemPotentials(), IdealGasPhase::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials_RT(), PhaseCombo_Interaction::getdlnActCoeffds(), MolarityIonicVPSSTP::getPartialMolarEntropies(), IdealSolnGasVPSS::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKisterVPSSTP::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), PhaseCombo_Interaction::getPartialMolarEntropies(), IdealMolalSoln::getPartialMolarEntropies(), IdealSolidSolnPhase::getPartialMolarEntropies(), LatticePhase::getPartialMolarEntropies(), IdealGasPhase::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), MolalityVPSSTP::report(), ThermoPhase::report(), ThermoPhase::reportCSV(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN_diag(), PhaseCombo_Interaction::s_update_lnActCoeff(), and Troe::updateTemp().

const doublereal BigNumber = 1.e300

largest number to compare to inf.

Definition at line 128 of file ct_defs.h.

Referenced by HighPressureGasTransport::thermalConductivity(), and GasKinetics::updateKc().

const doublereal MaxExp = 690.775527898

largest x such that exp(x) is valid

Definition at line 130 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 134 of file ct_defs.h.

Referenced by FreeFlame::_finalize(), addFloat(), addFloatArray(), addNamedFloatArray(), vcs_MultiPhaseEquil::equilibrate_HP(), MultiPhase::equilibrate_MultiPhaseEquil(), vcs_MultiPhaseEquil::equilibrate_SP(), getFloatArray(), and FreeFlame::save().

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 142 of file ct_defs.h.

Referenced by Phase::addSpecies(), MultiPhaseEquil::computeReactionSteps(), HighPressureGasTransport::getBinaryDiffCoeffs(), MultiPhaseEquil::getComponents(), getFloatArray(), getFloatCurrent(), HighPressureGasTransport::getMultiDiffCoeffs(), OneDim::initTimeInteg(), MultiPhaseEquil::stepComposition(), sum_xlogQ(), sum_xlogx(), HighPressureGasTransport::thermalConductivity(), MultiTransport::update_C(), MixTransport::update_C(), PecosTransport::update_C(), AqueousTransport::update_C(), LiquidTransport::update_C(), and DustyGasTransport::updateTransport_C().

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

index returned by functions to indicate "no position"

Definition at line 165 of file ct_defs.h.

Referenced by VCS_PROB::addOnePhaseSpecies(), VCS_PROB::addPhaseElements(), Kinetics::addReaction(), Phase::addSpecies(), BasisOptimize(), NonlinearSolver::boundStep(), InterfaceKinetics::buildSurfaceArrhenius(), solveProb::calc_damping(), HMWSoln::calcMolalitiesCropped(), IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), MolarityIonicVPSSTP::calcPseudoBinaryMoleFractions(), SquareMatrix::checkColumns(), BandMatrix::checkColumns(), Kinetics::checkDuplicates(), SquareMatrix::checkRows(), BandMatrix::checkRows(), XML_Node::child(), vcs_MultiPhaseEquil::component(), IdealGasReactor::componentIndex(), ConstPressureReactor::componentIndex(), IdealGasConstPressureReactor::componentIndex(), FlowReactor::componentIndex(), Reactor::componentIndex(), ct2ctml(), MultiPhase::elementIndex(), Phase::elementIndex(), ElemRearrange(), ChemEquil::equilibrate(), ChemEquil::estimateEP_Brinkley(), MultiJac::eval(), Inlet1D::eval(), Empty1D::eval(), Symm1D::eval(), Outlet1D::eval(), OutletRes1D::eval(), Surf1D::eval(), StFlow::eval(), Domain1D::eval(), ReactingSurf1D::eval(), Domain1D::evalss(), ReactionPathDiagram::exportToDot(), EdgeKinetics::finalize(), InterfaceKinetics::finalize(), MolalityVPSSTP::findCLMIndex(), findFirstNotOfWS(), findFirstWS(), Application::findInputFile(), XML_Reader::findQuotedString(), findUnbackslashed(), StFlow::fixSpecies(), Application::get_XML_File(), MultiPhaseEquil::getComponents(), getEfficiencies(), getFloatArray(), getMap(), getMatrixValues(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), getPairs(), getReagents(), ElectrodeKinetics::identifyMetalPhase(), ImplicitSurfChem::ImplicitSurfChem(), importKinetics(), LiquidTranInteraction::init(), MultiPhase::init(), ChemEquil::initialize(), WaterSSTP::initThermoXML(), IonsFromNeutralVPSSTP::initThermoXML(), IdealMolalSoln::initThermoXML(), DebyeHuckel::initThermoXML(), HMWSoln::initThermoXML(), installReactionArrays(), invert(), Kinetics::kineticsSpeciesIndex(), Kinetics::kineticsSpeciesName(), PDSS_HKFT::LookupGe(), MargulesVPSSTP::MargulesVPSSTP(), Phase::massFraction(), GeneralSpeciesThermo::maxTemp(), NasaThermo::maxTemp(), LatticeSolidPhase::maxTemp(), SimpleThermo::maxTemp(), ShomateThermo::maxTemp(), VPSSMgr::maxTemp(), NasaThermo::minTemp(), GeneralSpeciesThermo::minTemp(), LatticeSolidPhase::minTemp(), SimpleThermo::minTemp(), ShomateThermo::minTemp(), VPSSMgr::minTemp(), MixedSolventElectrolyte::MixedSolventElectrolyte(), InterfaceKinetics::modifyReaction(), Phase::moleFraction(), Reactor::nSensParams(), FlowDevice::outletSpeciesMassFlowRate(), parseCompString(), parseSpeciesName(), XML_Reader::parseTag(), PhaseCombo_Interaction::PhaseCombo_Interaction(), Kinetics::phaseIndex(), NonlinearSolver::print_solnDelta_norm_contrib(), solveProb::printFinal(), solveProb::printIteration(), Mu0Poly::processCoeffs(), HMWSoln::readXMLBinarySalt(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), PhaseCombo_Interaction::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(), NonlinearSolver::residErrorNorm(), vcs_VolPhase::resize(), OneDim::resize(), RedlichKisterVPSSTP::resizeNumInteractions(), MixedSolventElectrolyte::resizeNumInteractions(), MargulesVPSSTP::resizeNumInteractions(), PhaseCombo_Interaction::resizeNumInteractions(), StFlow::restore(), Inlet1D::restore(), OutletRes1D::restore(), ReactingSurf1D::restore(), Application::setDefaultDirectories(), Wall::setKinetics(), MolalityVPSSTP::setMolalitiesByName(), vcs_VolPhase::setMolesFromVCS(), Domain1D::setSteadyTolerances(), Domain1D::setTransientTolerances(), NonlinearSolver::solnErrorNorm(), OneDim::solve(), MultiNewton::solve(), solveProb::solve(), solveSP::solveSP(), StFlow::solveSpecies(), Reactor::speciesIndex(), MultiPhase::speciesIndex(), Phase::speciesIndex(), Kinetics::speciesPhase(), Kinetics::speciesPhaseIndex(), split(), split_at_pound(), OneDim::ssnorm(), MultiNewton::step(), StFlow::StFlow(), STITbyPDSS::STITbyPDSS(), tokenizeString(), Unit::toSI(), vcs_VolPhase::transferElementsFM(), InterfaceKinetics::updateKc(), STITbyPDSS::updatePropertiesTemp(), ElectrodeKinetics::updateROP(), VCS_SOLVE::vcs_basopt(), vcs_Cantera_update_vprob(), VCS_SOLVE::vcs_elcorr(), VCS_SOLVE::vcs_elem_rearrange(), VCS_SOLVE::vcs_phaseStabilityTest(), VCS_SOLVE::vcs_popPhaseID(), VCS_PROB::VCS_PROB(), VCS_SOLVE::vcs_RxnStepSizes(), and XML_Node::write_int().

const std::string CTML_Version = "1.4.1"

const Specifying the CTML version number

Todo:

Codify what the CTML_Version number means.

Definition at line 23 of file ctml.h.

const int ELEMENTARY_RXN = 1

A reaction with a rate coefficient that depends only on temperature and voltage that also obeys mass-action kinetics.

Here mass-action kinetics is defined as the reaction orders being equal to the reaction's stoichiometry.

temperature. Example: O + OH <-> O2 + H

Definition at line 30 of file reaction_defs.h.

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

const int THREE_BODY_RXN = 2

A gas-phase reaction that requires a third-body collision partner.

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

Definition at line 36 of file reaction_defs.h.

Referenced by GasKinetics::addReaction(), Kinetics::checkDuplicates(), getRateCoefficient(), and GasKinetics::modifyReaction().

const int FALLOFF_RXN = 4

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

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

Definition at line 42 of file reaction_defs.h.

Referenced by GasKinetics::addReaction(), Kinetics::checkDuplicates(), getRateCoefficient(), GasKinetics::modifyReaction(), and FalloffMgr::pr_to_falloff().

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 50 of file reaction_defs.h.

Referenced by GasKinetics::addReaction(), getRateCoefficient(), and GasKinetics::modifyReaction().

const int CHEBYSHEV_RXN = 6

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

Definition at line 56 of file reaction_defs.h.

Referenced by GasKinetics::addReaction(), getRateCoefficient(), and GasKinetics::modifyReaction().

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).

Definition at line 64 of file reaction_defs.h.

Referenced by GasKinetics::addReaction(), Kinetics::checkDuplicates(), getRateCoefficient(), and GasKinetics::modifyReaction().

const int SURFACE_RXN = 20

A reaction occurring on a surface.

NOTE: This is a bit ambiguous, and will be taken out in the future The dimensionality of the interface is a separate concept from the type of the reaction.

Definition at line 72 of file reaction_defs.h.

Referenced by getRateCoefficient().

const int INTERFACE_RXN = 20

A reaction occurring on an interface, e.g a surface or edge.

Definition at line 75 of file reaction_defs.h.

const int BUTLERVOLMER_NOACTIVITYCOEFFS_RXN = 25

This is a surface reaction that is formulated using the Butler-Volmer formulation and using concentrations instead of activity concentrations for its exchange current density formula.

Definition at line 80 of file reaction_defs.h.

Referenced by InterfaceKinetics::addReaction(), and ElectrodeKinetics::updateROP().

const int BUTLERVOLMER_RXN = 26

This is a surface reaction that is formulated using the Butler-Volmer formulation.

Note the B-V equations can be derived from the forward and reverse rate constants for a single step reaction. However, there are some advantages to using the formulation directly.

Definition at line 86 of file reaction_defs.h.

Referenced by InterfaceKinetics::addReaction(), ElectrodeKinetics::updateROP(), and InterfaceKinetics::updateROP().

const int SURFACEAFFINITY_RXN = 27

This is a surface reaction that is formulated using the affinity representation, common in the geochemistry community.

This is generally a global non-mass action reaction with an additional functional form dependence on delta G of reaction.

Definition at line 92 of file reaction_defs.h.

Referenced by InterfaceKinetics::addReaction().

const int EDGE_RXN = 22

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

NOTE: This is a bit ambiguous, and will be taken out in the future The dimensionality of the interface is a separate concept from the type of the reaction.

Definition at line 103 of file reaction_defs.h.

Referenced by getRateCoefficient().

const int GLOBAL_RXN = 30

A global reaction.

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

Definition at line 109 of file reaction_defs.h.

Referenced by InterfaceKinetics::addReaction().

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 13 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 37 of file mix_defs.h.

Referenced by IdealGasPhase::eosType(), ThermoFactory::newThermoPhase(), vcs_VolPhase::setPtrThermoPhase(), IdealGasReactor::setThermoMgr(), IdealGasConstPressureReactor::setThermoMgr(), and vcs_Cantera_to_vprob().

const int cSurf = 3

A surface phase. Used by class SurfPhase.

Definition at line 40 of file mix_defs.h.

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

const int cMetal = 4

A metal phase.

Definition at line 43 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 58 of file mix_defs.h.

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

const int cFixedChemPot = 70

Stoichiometric compound with a constant chemical potential.

Definition at line 61 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 64 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 69 of file mix_defs.h.

Referenced by ThermoFactory::newThermoPhase().

const int cDebyeHuckel = 50

DebyeHuckel - Weak electrolyte using various Debye-Huckel formulations.

Definition at line 72 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 75 of file mix_defs.h.

Referenced by ThermoFactory::newThermoPhase().

const int cMixtureFugacityTP = 700

Fugacity Models.

Definition at line 81 of file mix_defs.h.

const int cVPSS_IdealGas = 1001

Variable Pressure Standard State ThermoPhase objects.

Definition at line 96 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 827 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 852 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 24 of file ThermoPhase.h.

Referenced by ThermoPhase::activityConvention().

const int cAC_CONVENTION_MOLALITY = 1

Standard state uses the molality convention.

Definition at line 26 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 34 of file ThermoPhase.h.

Referenced by MixtureFugacityTP::standardStateConvention().

const int cSS_CONVENTION_VPSS = 1

Standard state uses the molality convention.

Definition at line 36 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 38 of file ThermoPhase.h.

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