Namespace for the Cantera kernel. More...

Classes
class	Adsorbate
	An adsorbed surface species. More...

class	AnyMap
	A map of string keys to values whose type can vary at runtime. More...

class	AnyValue
	A wrapper for a variable whose type is determined at runtime. More...

class	Application
	Class to hold global data. More...

class	AqueousKinetics
	Kinetics manager for elementary aqueous-phase chemistry. More...

class	Array2D
	A class for 2D arrays stored in column-major (Fortran-compatible) form. More...

class	ArraySizeError
	Array size error. More...

class	Arrhenius
	Arrhenius reaction rate type depends only on temperature. More...

class	Arrhenius1
	Sum of Arrhenius terms. More...

struct	atomicWeightData

class	AxiStagnFlow
	A class for axisymmetric stagnation flows. More...

class	BandMatrix
	A class for banded matrices, involving matrix inversion processes. More...

class	Bdry1D
	The base class for boundaries between one-dimensional spatial domains. More...

class	BulkKinetics
	Partial specialization of Kinetics for chemistry in a single bulk phase. 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...

struct	CachedValue

class	CanteraError
	Base class for exceptions thrown by Cantera classes. More...

class	ChebyshevRate
	Pressure-dependent rate expression where the rate coefficient is expressed as a bivariate Chebyshev polynomial in temperature and pressure. More...

class	ChebyshevReaction
	A pressure-dependent reaction parameterized by a bi-variate Chebyshev polynomial in temperature and pressure. More...

class	ChemEquil
	Class ChemEquil implements a chemical equilibrium solver for single-phase solutions. More...

class	ChemicallyActivatedReaction
	A reaction where the rate decreases as pressure increases due to collisional stabilization of a reaction intermediate. More...

class	clockWC
	The class provides the wall clock timer in seconds. More...

class	Composite1
	Composite function. More...

class	Const1
	Constant. 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	ConstPressureReactor
	Class ConstPressureReactor is a class for constant-pressure reactors. More...

class	Cos1
	cos More...

struct	CoverageDependency
	Modifications to an InterfaceReaction rate based on a surface species coverage. More...

class	CVodesIntegrator
	Wrapper class for 'cvodes' integrator from LLNL. More...

class	DAE_Solver
	Wrapper for DAE solvers. More...

class	DebyeHuckel
	Class DebyeHuckel represents a dilute liquid electrolyte phase which obeys the Debye Huckel formulation for nonideality. More...

class	DenseMatrix
	A class for full (non-sparse) matrices with Fortran-compatible data storage, which adds matrix operations to class Array2D. More...

class	Diff1
	Difference of two functions. More...

class	Domain1D
	Base class for one-dimensional domains. More...

class	DustyGasTransport
	Class DustyGasTransport implements the Dusty Gas model for transport in porous media. More...

class	Edge
	Convenience class which inherits from both EdgePhase and EdgeKinetics. More...

class	EdgeKinetics
	Heterogeneous reactions at one-dimensional interfaces between multiple adjacent two-dimensional surfaces. More...

class	EdgePhase
	A thermodynamic phase representing a one dimensional edge between two surfaces. More...

class	ElectrochemicalReaction
	An interface reaction which involves charged species. More...

class	ElementaryReaction
	A reaction which follows mass-action kinetics with a modified Arrhenius reaction rate. More...

class	Empty1D
	A terminator that does nothing. More...

class	EquilOpt
	Chemical equilibrium options. More...

class	Exp1
	exp More...

class	Factory
	Factory class that supports registering functions to create objects. More...

class	FactoryBase
	Base class for factories. More...

class	Falloff
	Base class for falloff function calculators. More...

class	FalloffFactory
	Factory class to construct falloff function calculators. More...

class	FalloffMgr
	A falloff manager that implements any set of falloff functions. More...

class	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	FixedChemPotSSTP
	Class FixedChemPotSSTP represents a stoichiometric (fixed composition) incompressible substance. 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	Fourier1
	Fourier cosine/sine series. More...

class	FreeFlame
	A class for freely-propagating premixed flames. More...

class	Func1
	Base class for 'functor' classes that evaluate a function of one variable. More...

class	FuncEval
	Virtual base class for ODE right-hand-side function evaluators. More...

class	GasKinetics
	Kinetics manager for elementary gas-phase chemistry. More...

class	GasTransport
	Class GasTransport implements some functions and properties that are shared by the MixTransport and MultiTransport classes. More...

class	GasTransportData
	Transport data for a single gas-phase species which can be used in mixture-averaged or multicomponent transport models. More...

class	Gaussian
	A Gaussian. More...

class	GeneralMatrix
	Generic matrix. More...

class	GibbsExcessVPSSTP

class	Group
	Class Group is an internal class used by class ReactionPath. More...

class	HighPressureGasTransport
	Class MultiTransport implements transport properties for high pressure gas mixtures. More...

class	HMWSoln
	Class HMWSoln represents a dilute or concentrated liquid electrolyte phase which obeys the Pitzer formulation for nonideality. More...

class	IDA_Solver
	Wrapper for Sundials IDA solver. More...

class	IdealGasConstPressureReactor
	Class ConstPressureReactor is a class for constant-pressure reactors. More...

class	IdealGasMix
	Convenience class which inherits from both IdealGasPhase and GasKinetics. More...

class	IdealGasPhase
	Class IdealGasPhase represents low-density gases that obey the ideal gas equation of state. More...

class	IdealGasReactor
	Class IdealGasReactor is a class for stirred reactors that is specifically optimized for ideal gases. 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	ImplicitSurfChem
	Advances the surface coverages of the associated set of SurfacePhase objects in time. More...

class	IncompressibleSolid
	Wrapper for ConstDensityThermo with constructor from file. More...

class	IndexError
	An array index is out of range. More...

class	Inlet1D
	An inlet. More...

class	Integrator
	Abstract base class for ODE system integrators. More...

class	Interface
	An interface between multiple bulk phases. More...

class	InterfaceKinetics
	A kinetics manager for heterogeneous reaction mechanisms. More...

class	InterfaceReaction
	A reaction occurring on an interface (i.e. a SurfPhase or an EdgePhase) More...

class	IonFlow
	This class models the ion transportation in a flame. More...

class	IonGasTransport
	Class IonGasTransport implements Stockmayer-(n,6,4) model for transport of ions. More...

class	IonsFromNeutralVPSSTP

struct	isotopeWeightData

class	Kinetics
	Public interface for kinetics managers. More...

class	KineticsFactory
	Factory for kinetics managers. More...

class	LatticePhase
	A simple thermodynamic model for a bulk phase, assuming a lattice of solid atoms. More...

class	LatticeSolidPhase
	A phase that is comprised of a fixed additive combination of other lattice phases. More...

class	LiquidTranInteraction
	Base class to handle transport property evaluation in a mixture. 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	Logger
	Base class for 'loggers' that write text messages to log files. More...

class	LTI_Log_MoleFracs
	Mixing rule using logarithms of the mole fractions. More...

class	LTI_MassFracs
	Simple mass fraction weighting of transport properties. More...

class	LTI_MoleFracs
	Simple mole fraction weighting of transport properties. More...

class	LTI_MoleFracs_ExpT
	Simple mole fraction weighting of transport properties. 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	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	LTPspecies
	Class LTPspecies holds transport parameterizations for a specific liquid- phase species. 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_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_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	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	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	MassFlowController
	A class for mass flow controllers. More...

class	Metal
	Wrapper for MetalPhase with constructor from file. 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 Margules approximations for the excess Gibbs free energy. More...

class	MixTransport
	Class MixTransport implements mixture-averaged transport properties for ideal gas mixtures. 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	MMCollisionInt
	Calculation of Collision integrals. 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	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	MultiPhase
	A class for multiphase mixtures. More...

class	MultiPhaseEquil

class	MultiSpeciesThermo
	A species thermodynamic property manager for a phase. More...

class	MultiTransport
	Class MultiTransport implements multicomponent transport properties for ideal gas mixtures. 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	NotImplementedError
	An error indicating that an unimplemented function has been called. More...

class	OneDim
	Container class for multiple-domain 1D problems. More...

class	Outlet1D
	An outlet. More...

class	OutletRes1D
	An outlet with specified composition. More...

class	PDSS
	Virtual base class for a species with a pressure dependent standard state. 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_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_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	Periodic1
	Periodic function. 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	Plog
	Pressure-dependent reaction rate expressed by logarithmically interpolating between Arrhenius rate expressions at various pressures. More...

class	PlogReaction
	A pressure-dependent reaction parameterized by logarithmically interpolating between Arrhenius rate expressions at various pressures. More...

class	PlusConstant1
	A function plus a constant. More...

class	Poly1
	Polynomial of degree n. More...

class	Pow1
	pow 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	Product1
	Product of two functions. More...

class	PureFluid
	Wrapper for PureFluidPhase with constructor from file. More...

class	PureFluidPhase
	This phase object consists of a single component that can be a gas, a liquid, a mixed gas-liquid fluid, or a fluid beyond its critical point. More...

class	Rate1
	This rate coefficient manager supports one parameterization of the rate constant of any type. More...

class	Ratio1
	Ratio of two functions. More...

class	ReactingSurf1D
	A reacting surface. 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	ReactionPathDiagram
	Reaction path diagrams (graphs). 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	RedlichKisterVPSSTP
	RedlichKisterVPSSTP is a derived class of GibbsExcessVPSSTP that employs the Redlich-Kister approximation for the excess Gibbs free energy. More...

class	RedlichKwongMFTP
	Implementation of a multi-species Redlich-Kwong equation of state. More...

class	Refiner
	Refine Domain1D grids so that profiles satisfy adaptation tolerances. 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...

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	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	Sim1D
	One-dimensional simulations. More...

class	SimpleTransport
	Class SimpleTransport implements mixture-averaged transport properties for liquid phases. More...

class	Sin1
	implements the sin() function More...

class	SingleSpeciesTP
	The SingleSpeciesTP class is a filter class for ThermoPhase. 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	solveSP
	Method to solve a pseudo steady state surface problem. More...

class	Species
	Contains data about a single chemical species. More...

class	SpeciesNode
	Nodes in reaction path graphs. More...

class	SpeciesThermoInterpType
	Abstract Base class for the thermodynamic manager for an individual species' reference state. More...

class	SRI
	The SRI falloff function. More...

class	StFlow
	This class represents 1D flow domains that satisfy the one-dimensional similarity solution for chemically-reacting, axisymmetric flows. 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	StoichSubstance
	Class StoichSubstance represents a stoichiometric (fixed composition) incompressible substance. More...

class	Sum1
	Sum of two functions. More...

class	Surf1D
	A non-reacting surface. More...

class	SurfaceArrhenius
	An Arrhenius rate with coverage-dependent terms. More...

class	SurfPhase
	A simple thermodynamic model for a surface phase, assuming an ideal solution model. More...

class	Symm1D
	A symmetry plane. More...

class	ThermoFactory
	Factory class for thermodynamic property managers. More...

class	ThermoPhase
	Base class for a phase with thermodynamic properties. More...

class	ThirdBody
	A class for managing third-body efficiencies, including default values. More...

class	ThirdBodyCalc
	Calculate and apply third-body effects on reaction rates, including non- unity third-body efficiencies. More...

class	ThreeBodyReaction
	A reaction with a non-reacting third body "M" that acts to add or remove energy from the reacting species. More...

struct	timesConstant
	Unary operator to multiply the argument by a constant. More...

class	TimesConstant1
	Product of two functions. More...

class	Tortuosity
	Specific Class to handle tortuosity corrections for diffusive transport in porous media using the Bruggeman exponent. More...

class	TortuosityMaxwell
	This class implements transport coefficient corrections appropriate for porous media with a dispersed phase. More...

class	TortuosityPercolation
	This class implements transport coefficient corrections appropriate for porous media where percolation theory applies. More...

class	Transport
	Base class for transport property managers. More...

class	TransportData
	Base class for transport data for a single species. More...

class	TransportDBError
	Exception thrown if an error is encountered while reading the transport database. 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	Troe
	The 3- or 4-parameter Troe falloff parameterization. More...

class	Unit
	Unit conversion utility. More...

class	UnityLewisTransport
	Class UnityLewisTransport implements the unity Lewis number approximation for the mixture-averaged species diffusion coefficients. More...

class	UnknownThermoPhaseModel
	Specific error to be thrown if the type of Thermo manager is unrecognized. More...

class	ValueCache

class	Valve
	Supply a mass flow rate that is a function of the pressure drop across the valve. More...

class	VCS_COUNTERS
	Class to keep track of time and iterations. More...

class	vcs_MultiPhaseEquil
	Cantera's Interface to the Multiphase chemical equilibrium solver. More...

class	VCS_SOLVE
	This is the main structure used to hold the internal data used in vcs_solve_TP(), and to solve TP systems. More...

class	VCS_SPECIES_THERMO

class	vcs_SpeciesProperties
	Properties of a single species. More...

class	vcs_VolPhase
	Phase information and Phase calculations for vcs. 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	Wall
	Represents a wall between between two ReactorBase objects. 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	WaterTransport
	Transport Parameters for pure water. More...

class	XML_Error
	Classs representing a generic XML error condition. More...

class	XML_NoChild
	Class representing a specific type of XML file formatting error. More...

class	XML_Node
	Class XML_Node is a tree-based representation of the contents of an XML file. More...

class	XML_Reader
	Class XML_Reader reads an XML file into an XML_Node object. More...

class	XML_TagMismatch
	Class representing a specific type of XML file formatting error. 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 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 Eigen::Map< Eigen::MatrixXd >	MappedMatrix

typedef Eigen::Map< Eigen::VectorXd >	MappedVector

typedef Eigen::Map< const Eigen::VectorXd >	ConstMappedVector

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	flow_t { NetFlow, OneWayFlow }

enum	MethodType { BDF_Method, Adams_Method }
	Specifies the method used to integrate the system of equations. More...

enum	IterType { Newton_Iter, Functional_Iter }
	Specifies the method used for iteration. More...

enum	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	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...

enum	SensParameterType { reaction, enthalpy }

Functions
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...

void	checkFinite (const std::string &name, double *values, size_t N)
	Check to see that all elements in an array are finite. 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	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	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...

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, vector_fp &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_direct (const std::string &msg)
	Write a message to the screen. More...

void	writelogendl ()
	Write an end of line character to the screen and flush output. More...

void	writeline (char repeat, size_t count, bool endl_after, bool endl_before)

void	warn_deprecated (const 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	make_deprecation_warnings_fatal ()
	Turns deprecation warnings into exceptions. More...

void	suppress_thermo_warnings (bool suppress=true)
	Globally disable printing of warnings about problematic thermo data, e.g. More...

bool	thermo_warnings_suppressed ()
	Returns `true` if thermo warnings should be suppressed. 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...

std::string	gitCommit ()
	Returns the hash of the git commit from which Cantera was compiled, if known. 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...

void	addDirectory (const std::string &dir)
	Add a directory to the data file search path. More...

std::string	getDataDirectories (const std::string &sep)
	Get the Cantera data directories. 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	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	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...

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	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...

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...

size_t	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...

std::string	trimCopy (const std::string &input)
	Trim. More...

std::string	toLowerCopy (const std::string &input)
	Convert to lower case. More...

bool	caseInsensitiveEquals (const std::string &input, const std::string &test)
	Case insensitive equality predicate. 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...

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...

void	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...

int	_equilflag (const char *xy)
	map property strings to integers More...

static void	printProgress (const vector< string > &spName, const vector_fp &soln, const vector_fp &ff)

double	vcs_l2norm (const vector_fp &vec)
	determine the l2 norm of a vector of doubles More...

const char *	vcs_speciesType_string (int speciesStatus, int length=100)
	Returns a const char string representing the type of the species given by the first argument. More...

bool	vcs_doubleEqual (double d1, double d2)
	Simple routine to check whether two doubles are equal up to roundoff error. More...

static bool	hasChargedSpecies (const ThermoPhase *const tPhase)
	This function decides whether a phase has charged species or not. More...

static bool	chargeNeutralityElement (const ThermoPhase *const tPhase)
	This utility routine decides whether a Cantera ThermoPhase needs a constraint equation representing the charge neutrality of the phase. More...

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 Group &g)

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...

bool	checkElectrochemReaction (const XML_Node &p, Kinetics &kin, const XML_Node &r)
	Check to ensure that all electrochemical reactions are specified correctly. 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 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...

Integrator *	newIntegrator (const std::string &itype)

double	polyfit (size_t n, size_t deg, const double x, const double y, const double w, double p)
	Fits a polynomial function to a set of data points. More...

static int	interp_est (const std::string &estString)
	Utility function to assign an integer value from a string for the ElectrolyteSpeciesType field. More...

double	getElementWeight (const std::string &ename)
	Get the atomic weight of an element. More...

double	getElementWeight (int atomicNumber)
	Get the atomic weight of an element. More...

string	getElementSymbol (const std::string &ename)
	Get the symbol for an element. More...

string	getElementSymbol (int atomicNumber)
	Get the symbol for an element. More...

string	getElementName (const std::string &ename)
	Get the name of an element. More...

string	getElementName (int atomicNumber)
	Get the name of an element. More...

int	getAtomicNumber (const std::string &ename)
	Get the atomic number for an element. More...

int	numElementsDefined ()
	Get the number of named elements defined in Cantera. More...

int	numIsotopesDefined ()
	Get the number of named isotopes defined in Cantera. More...

static void	check_nParams (const std::string &method, size_t nParams, size_t m_formPitzerTemp)

static double	factorOverlap (const std::vector< std::string > &elnamesVN, const vector_fp &elemVectorN, const size_t nElementsN, const std::vector< std::string > &elnamesVI, const vector_fp &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...

PDSS *	newPDSS (const std::string &model)

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...

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 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...

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, 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...

void	importPhase (XML_Node &phase, ThermoPhase *th)
	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...

const XML_Node *	speciesXML_Node (const std::string &kname, const XML_Node *phaseSpeciesData)
	Search an XML tree for species data. 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, int loglevel, int ndim)

Transport *	newDefaultTransportMgr (thermo_t *thermo, int loglevel=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	debuglog (const std::string &msg, int loglevel)
	Write a message to the log only if loglevel > 0. More...

template<typename... Args>
void	writelog (const std::string &fmt, const Args &... args)
	Write a formatted message to the screen. More...

template<typename... Args>
void	writelogf (const char *fmt, const Args &... args)
	Write a formatted message to the screen. More...

template<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 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 >
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 >
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 >
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 D , class R >
R	poly6 (D x, R *c)
	Templated evaluation of a polynomial of order 6. More...

template<class D , class R >
R	poly8 (D x, R *c)
	Templated evaluation of a polynomial of order 8. More...

template<class D , class R >
R	poly5 (D x, R *c)
	Templated evaluation of a polynomial of order 5. More...

template<class D , class R >
R	poly4 (D x, R *c)
	Evaluates a polynomial of order 4. More...

template<class D , class R >
R	poly3 (D x, R *c)
	Templated evaluation of a polynomial of order 3. More...

template<class T , class U >
const U &	getValue (const std::map< T, U > &m, const T &key, const U &default_val)
	Const accessor for a value in a std::map. More...

std::ostream &	operator<< (std::ostream &s, MultiPhase &x)
	Function to output a MultiPhase description to a stream. More...

Interface *	importInterface (const std::string &infile, const std::string &id, std::vector< 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)
	Create a new kinetics manager. More...

Kinetics *	newKineticsMgr (const std::string &model)
	Create a new kinetics manager. More...

template<class InputIter , class Vec1 , class Vec2 >
static void	_multiply (InputIter begin, InputIter end, const Vec1 &input, Vec2 &output)

template<class InputIter , class Vec1 , class Vec2 >
static void	_incrementSpecies (InputIter begin, InputIter end, const Vec1 &input, Vec2 &output)

template<class InputIter , class Vec1 , class Vec2 >
static void	_decrementSpecies (InputIter begin, InputIter end, const Vec1 &input, Vec2 &output)

template<class InputIter , class Vec1 , class Vec2 >
static void	_incrementReactions (InputIter begin, InputIter end, const Vec1 &input, Vec2 &output)

template<class InputIter , class Vec1 , class Vec2 >
static void	_decrementReactions (InputIter begin, InputIter end, const Vec1 &input, Vec2 &output)

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)
	Create a new thermo manager instance. More...

ReactorBase *	newReactor (const std::string &model)
	Create a Reactor object of the specified type. More...

Variables
static std::mutex	dir_mutex
	Mutex for input directory access. More...

static std::mutex	app_mutex
	Mutex for creating singletons within the application object. More...

static std::mutex	xml_mutex
	Mutex for controlling access to XML file storage. More...

static std::mutex	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 const double	USEDBEFORE = -1

static char	pprefix [20] = " --- vcs_inest: "

int	vcs_timing_print_lvl = 1
	Global hook for turning on and off time printing. More...

const doublereal	DampFactor = sqrt(2.0)

const size_t	NDAMP = 7

static struct atomicWeightData	atomicWeightTable []
	atomicWeightTable is a vector containing the atomic weights database. More...

static struct isotopeWeightData	isotopeWeightTable []
	isotopeWeightTable is a vector containing the atomic weights database. 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...

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 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	cFreeFlow = 51

const int	cAxisymmetricStagnationFlow = 52

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_E = 4

const size_t	c_offset_Y = 5

const int	cEST_solvent = 0
	Electrolyte species type. More...

const int	cEST_chargedSpecies = 1

const int	cEST_weakAcidAssociated = 2

const int	cEST_strongAcidAssociated = 3

const int	cEST_polarNeutral = 4

const int	cEST_nonpolarNeutral = 5

const int	PHSCALE_PITZER = 0
	Scale to be used for the output of single-ion activity coefficients is that used by Pitzer. More...

const int	PHSCALE_NBS = 1
	Scale to be used for evaluation of single-ion activity coefficients is that used by the NBS standard for evaluation of the pH variable. More...

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 / (lightSpeedlightSpeedpermeability_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 - 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

◆ compositionMap

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.

◆ Composition

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.

◆ vector_fp

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.

◆ vector_int

typedef std::vector<int> vector_int

Vector of ints.

Definition at line 159 of file ct_defs.h.

◆ grouplist_t

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.

◆ VCS_FUNC_PTR

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

Definition of the function pointer for the root finder.

see vcsUtil_root1d for a definition of how to use this.

Definition at line 82 of file vcs_internal.h.

◆ thermo_t

typedef ThermoPhase thermo_t

typedef for the ThermoPhase class

Definition at line 1647 of file ThermoPhase.h.

Enumeration Type Documentation

◆ MethodType

enum MethodType

Specifies the method used to integrate the system of equations.

Not all methods are supported by all integrators.

Enumerator
BDF_Method	Backward Differentiation.
Adams_Method	Adams.

Definition at line 32 of file Integrator.h.

◆ IterType

enum IterType

Specifies the method used for iteration.

Not all methods are supported by all integrators.

Enumerator
Newton_Iter	Newton Iteration.
Functional_Iter	Functional Iteration.

Definition at line 41 of file Integrator.h.

◆ ResidEval_Type_Enum

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 irections determined by Jacobians that are missing contributions from lagged entries.

Definition at line 20 of file ResidJacEval.h.

◆ IonSolnType_enumType

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 25 of file IonsFromNeutralVPSSTP.h.

◆ LiquidTranMixingModel

enum LiquidTranMixingModel

Composition dependence type for liquid mixture transport properties.

Deprecated:: To be removed after Cantera 2.4

Types of temperature dependencies:

0 - Mixture calculations with this property are not allowed
1 - Use solvent (species 0) properties
2 - Properties weighted linearly by mole fractions
3 - Properties weighted linearly by mass fractions
4 - Properties weighted logarithmically by mole fractions (interaction energy weighting)
5 - Interactions given pairwise between each possible species (i.e. D_ij)

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

Definition at line 75 of file LiquidTranInteraction.h.

◆ TransportPropertyType

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 34 of file LTPspecies.h.

◆ LTPTemperatureDependenceType

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 56 of file LTPspecies.h.

Function Documentation

◆ checkFinite() [1/2]

void checkFinite ( const double tmp )

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

Definition at line 15 of file checkFinite.cpp.

Referenced by ReactorNet::eval(), and ReactorNet::updateState().

◆ checkFinite() [2/2]

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

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

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

Parameters

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

Definition at line 28 of file checkFinite.cpp.

◆ pypath()

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 42 of file ct2ctml.cpp.

References trimCopy().

Referenced by ck2cti().

◆ 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 183 of file ct2ctml.cpp.

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

◆ addFloat()

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:

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 19 of file ctml.cpp.

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

◆ addFloatArray()

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:

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 40 of file ctml.cpp.

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

◆ addNamedFloatArray()

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:

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 73 of file ctml.cpp.

Referenced by StFlow::save().

◆ addString()

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:

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 111 of file ctml.cpp.

References XML_Node::addAttribute().

Referenced by StFlow::save().

◆ getByTitle()

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

Definition at line 122 of file ctml.cpp.

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

Referenced by getString(), and newMu0ThermoFromXML().

◆ getChildValue()

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.

Example:

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 131 of file ctml.cpp.

References XML_Node::hasChild().

Referenced by SurfPhase::setStateFromXML(), MixtureFugacityTP::setStateFromXML(), MolalityVPSSTP::setStateFromXML(), and ThermoPhase::setStateFromXML().

◆ getString()

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:

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 139 of file ctml.cpp.

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

◆ getIntegers()

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, with one value per XML_node.

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 152 of file ctml.cpp.

References XML_Node::getChildren().

◆ getFloat()

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:

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 164 of file ctml.cpp.

◆ getFloatCurrent()

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:

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 177 of file ctml.cpp.

Referenced by RedlichKwongMFTP::readXMLPureFluid(), and LTPspecies_Const::setupFromXML().

◆ getOptionalFloat()

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:

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: true if the child element named "name" exists

Definition at line 212 of file ctml.cpp.

Referenced by StFlow::restore(), and SurfPhase::setStateFromXML().

◆ getOptionalModel()

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:

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 224 of file ctml.cpp.

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

◆ getInteger()

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:

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 234 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().

◆ getFloatArray()

size_t Cantera::getFloatArray	(	const XML_Node &	node,
		vector_fp &	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:

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: the number of floats read into v.

Definition at line 256 of file ctml.cpp.

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

Referenced by LiquidTranInteraction::init(), newAdsorbateThermoFromXML(), newMu0ThermoFromXML(), newNasa9ThermoFromXML(), newNasaThermoFromXML(), newShomateThermoFromXML(), HMWSoln::readXMLBinarySalt(), MixedSolventElectrolyte::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKwongMFTP::readXMLCrossFluid(), HMWSoln::readXMLLambdaNeutral(), HMWSoln::readXMLMunnnNeutral(), HMWSoln::readXMLPsi(), RedlichKwongMFTP::readXMLPureFluid(), HMWSoln::readXMLTheta(), HMWSoln::readXMLZetaCation(), StFlow::restore(), Domain1D::restore(), PDSS_SSVol::setParametersFromXML(), LTPspecies_Poly::setupFromXML(), and LTPspecies_ExpT::setupFromXML().

◆ getMap()

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 330 of file ctml.cpp.

References getStringArray(), and npos.

◆ getPairs()

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: the number of pairs found

Definition at line 344 of file ctml.cpp.

References getStringArray(), and npos.

◆ getMatrixValues()

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 362 of file ctml.cpp.

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

◆ getStringArray()

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 427 of file ctml.cpp.

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

Referenced by checkElectrochemReaction(), formSpeciesXMLNodeList(), getMap(), getMatrixValues(), getPairs(), importKinetics(), and installElements().

◆ app()

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(), findInputFile(), get_XML_File(), get_XML_from_string(), getDataDirectories(), make_deprecation_warnings_fatal(), setLogger(), suppress_deprecation_warnings(), suppress_thermo_warnings(), thermo_warnings_suppressed(), thread_complete(), warn_deprecated(), writelog_direct(), and writelogendl().

◆ setLogger()

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().

◆ writelog_direct()

void writelog_direct ( 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 debuglog(), writelog(), and writelogf().

◆ writelogendl()

void writelogendl ( )

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

Definition at line 38 of file global.cpp.

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

Referenced by FuncEval::eval_nothrow(), VCS_SOLVE::vcs_basopt(), VCS_SOLVE::vcs_dfe(), and VCS_SOLVE::vcs_inest().

◆ warn_deprecated()

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 54 of file global.cpp.

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

Referenced by Adsorbate::Adsorbate(), AqueousKinetics::AqueousKinetics(), ThermoPhase::getElementPotentials(), LatticePhase::getParameters(), LiquidTransport::LiquidTransport(), MetalSHEelectrons::MetalSHEelectrons(), MineralEQ3::MineralEQ3(), MixedSolventElectrolyte::MixedSolventElectrolyte(), PhaseCombo_Interaction::PhaseCombo_Interaction(), ThermoPhase::setElementPotentials(), LatticePhase::setParameters(), MolalityVPSSTP::setSolvent(), Phase::size(), MolalityVPSSTP::solventIndex(), and MultiSpeciesThermo::update_one().

◆ suppress_deprecation_warnings()

void suppress_deprecation_warnings ( )

Globally disable printing of deprecation warnings.

Used primarily to prevent certain tests from failing.

Definition at line 59 of file global.cpp.

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

◆ make_deprecation_warnings_fatal()

void make_deprecation_warnings_fatal ( )

Turns deprecation warnings into exceptions.

Activated within the test suite to make sure that no deprecated methods are being used.

Definition at line 64 of file global.cpp.

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

◆ suppress_thermo_warnings()

void suppress_thermo_warnings ( bool suppress = true )

Globally disable printing of warnings about problematic thermo data, e.g.

NASA polynomials with discontinuities at the midpoint temperature.

Definition at line 69 of file global.cpp.

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

◆ thermo_warnings_suppressed()

bool thermo_warnings_suppressed ( )

Returns true if thermo warnings should be suppressed.

Definition at line 74 of file global.cpp.

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

Referenced by NasaPoly2::validate().

◆ appdelete()

void appdelete ( )

Delete and free all memory associated with the application.

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

Definition at line 84 of file global.cpp.

◆ thread_complete()

void thread_complete ( )

Delete and free memory allocated per thread in multithreaded applications.

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

Definition at line 91 of file global.cpp.

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

◆ gitCommit()

std::string gitCommit ( )

Returns the hash of the git commit from which Cantera was compiled, if known.

Definition at line 96 of file global.cpp.

◆ get_XML_File()

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 Phase::addElement(), get_XML_NameID(), get_XML_Node(), IdealSolnGasVPSS::IdealSolnGasVPSS(), ThermoPhase::initThermoFile(), installElements(), Interface::Interface(), and newPhase().

◆ get_XML_from_string()

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 110 of file global.cpp.

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

◆ close_XML_File()

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 115 of file global.cpp.

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

◆ toSI()

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 135 of file global.cpp.

Referenced by PDSS_HKFT::convertDGFormation(), PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::enthalpy_mole2(), PDSS_HKFT::entropy_mole(), getFloatArray(), getMatrixValues(), PDSS_HKFT::initThermo(), MineralEQ3::initThermoXML(), DebyeHuckel::initThermoXML(), PDSS_HKFT::molarVolume(), newShomateForMineralEQ3(), PDSS_HKFT::set_a(), PDSS_HKFT::set_c(), PDSS_HKFT::setDeltaG0(), PDSS_HKFT::setDeltaH0(), PDSS_HKFT::setOmega(), and strSItoDbl().

◆ actEnergyToSI()

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 146 of file global.cpp.

Referenced by getFloatArray(), MineralEQ3::initThermoXML(), and newShomateForMineralEQ3().

◆ split_at_pound()

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 177 of file global.cpp.

References npos.

Referenced by get_XML_NameID(), and get_XML_Node().

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

Definition at line 189 of file global.cpp.

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

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

◆ get_XML_NameID()

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

Definition at line 227 of file global.cpp.

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

Referenced by buildSolutionFromXML(), IdealSolnGasVPSS::IdealSolnGasVPSS(), and newPhase().

◆ writePlotFile()

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 15 of file plots.cpp.

References outputExcel(), and outputTEC().

◆ 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().

◆ outputExcel()

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().

◆ vec2str()

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 34 of file stringUtils.cpp.

Referenced by IonGasTransport::fitDiffCoeffs(), GasTransport::fitDiffCoeffs(), and GasTransport::fitProperties().

◆ stripnonprint()

std::string stripnonprint ( const std::string & s )

Strip non-printing characters wherever they are.

Parameters

s	Input string

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

Definition at line 49 of file stringUtils.cpp.

Referenced by Application::addDataDirectory().

◆ parseCompString()

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 60 of file stringUtils.cpp.

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

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

◆ intValue()

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: an integer

Definition at line 124 of file stringUtils.cpp.

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

◆ fpValue()

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: a double

Definition at line 129 of file stringUtils.cpp.

Referenced by fpValueCheck(), MaskellSolidSolnPhase::initThermoXML(), DebyeHuckel::initThermoXML(), installElements(), newAdsorbateThermoFromXML(), newConstCpThermoFromXML(), newMu0ThermoFromXML(), newNasa9ThermoFromXML(), newNasaThermoFromXML(), and newShomateThermoFromXML().

◆ fpValueCheck()

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: a double

Definition at line 138 of file stringUtils.cpp.

References fpValue().

Referenced by Phase::addElement(), XML_Node::fp_value(), getFloatArray(), getMatrixValues(), HMWSoln::initThermoXML(), installElements(), parseCompString(), PDSS_HKFT::setParametersFromXML(), and strSItoDbl().

◆ parseSpeciesName()

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. If nameStr is blank an empty string is returned.

Definition at line 184 of file stringUtils.cpp.

References npos.

Referenced by Phase::speciesIndex().

◆ strSItoDbl()

doublereal strSItoDbl ( const std::string & strSI )

Interpret one or two token string as a single double.

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

Example: "1.0 atm" results in the number 1.01325e5.

Parameters

strSI string to be converted. One or two tokens

Returns: a converted double

Definition at line 209 of file stringUtils.cpp.

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

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

◆ 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 225 of file stringUtils.cpp.

Referenced by getStringArray(), and strSItoDbl().

◆ copyString()

size_t 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.

If length is less than the size of source, the string will be truncated and the function will return the length of the buffer required to hold source. Otherwise, returns 0.

Definition at line 237 of file stringUtils.cpp.

◆ trimCopy()

std::string trimCopy ( const std::string & input )

Trim.

Remove all leading and trailing spaces (with default locale).

Definition at line 249 of file stringUtils.cpp.

Referenced by XML_Node::addValue(), ck2cti(), getAtomicNumber(), getElementName(), getElementSymbol(), getElementWeight(), XML_Reader::parseTag(), pypath(), and XML_Reader::readValue().

◆ toLowerCopy()

std::string toLowerCopy ( const std::string & input )

Convert to lower case.

Convert the given string to lower case (with default locale).

Definition at line 253 of file stringUtils.cpp.

Referenced by Phase::addSpecies(), getAtomicNumber(), getElementSymbol(), getElementWeight(), Phase::modifySpecies(), KineticsFactory::newKinetics(), TransportFactory::newLTP(), newSpeciesThermoInterpType(), tpx::newSubstance(), MixedSolventElectrolyte::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKwongMFTP::readXMLCrossFluid(), RedlichKwongMFTP::readXMLPureFluid(), Phase::setMassFractionsByName(), Phase::setMoleFractionsByName(), Phase::species(), and Phase::speciesIndex().

◆ caseInsensitiveEquals()

bool caseInsensitiveEquals	(	const std::string &	input,
		const std::string &	test
	)

Case insensitive equality predicate.

Returns true if and only if all elements in both strings are the same when compared case insensitively (with default locale).

Definition at line 257 of file stringUtils.cpp.

Referenced by XML_Node::getChildren(), LiquidTranInteraction::init(), MaskellSolidSolnPhase::initThermoXML(), MolarityIonicVPSSTP::initThermoXML(), RedlichKwongMFTP::initThermoXML(), MixedSolventElectrolyte::initThermoXML(), MargulesVPSSTP::initThermoXML(), RedlichKisterVPSSTP::initThermoXML(), PhaseCombo_Interaction::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), DebyeHuckel::initThermoXML(), HMWSoln::initThermoXML(), interp_est(), newSpeciesThermoInterpType(), IdealMolalSoln::setCutoffModel(), DebyeHuckel::setDebyeHuckelModel(), PDSS_IonsFromNeutral::setParametersFromXML(), PDSS_HKFT::setParametersFromXML(), IdealSolnGasVPSS::setStandardConcentrationModel(), IdealMolalSoln::setStandardConcentrationModel(), IdealSolidSolnPhase::setStandardConcentrationModel(), and GasTransportData::validate().

◆ findUnbackslashed()

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 136 of file xml.cpp.

References npos.

Referenced by XML_Reader::findQuotedString().

◆ findXMLPhase()

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

Definition at line 1038 of file xml.cpp.

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

Referenced by ThermoPhase::initThermoFile(), and Phase::setXMLdata().

◆ _equilflag()

int _equilflag ( const char * xy )

map property strings to integers

Definition at line 21 of file ChemEquil.cpp.

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

◆ vcs_l2norm()

double Cantera::vcs_l2norm ( const vector_fp & vec )

determine the l2 norm of a vector of doubles

Parameters

vec	vector of doubles

Returns: the l2 norm of the vector

Definition at line 21 of file vcs_util.cpp.

Referenced by VCS_SOLVE::vcs_phaseStabilityTest().

◆ vcs_speciesType_string()

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

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

Parameters

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

Definition at line 33 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().

◆ vcs_doubleEqual()

bool vcs_doubleEqual	(	double	d1,
		double	d2
	)

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

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

Parameters

d1	first double
d2	second double

Returns: true if the doubles are "equal" and false otherwise

Definition at line 91 of file vcs_util.cpp.

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

◆ hasChargedSpecies()

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

static

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

Definition at line 797 of file vcs_VolPhase.cpp.

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

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

◆ chargeNeutralityElement()

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

static

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

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

Definition at line 811 of file vcs_VolPhase.cpp.

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

Referenced by vcs_VolPhase::transferElementsFM().

◆ newFalloff()

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: a pointer to a new Falloff class.

Definition at line 37 of file FalloffFactory.cpp.

◆ checkElectrochemReaction()

bool checkElectrochemReaction	(	const XML_Node &	p,
		Kinetics &	kin,
		const XML_Node &	r
	)

Check to ensure that all electrochemical reactions are specified correctly.

This function ensures the user has correctly specified all electrochemical reactions. The routine counts the amount of charge (i.e. number of electron elements specified for each species in each phase) for both reactants and products. If net charge transfer phases during a reaction, the reaction is electrochemical. If not already specified as such, the function defines the reaction as electrochemical, corrects the reaction attributes, and sets beta = 0.5.

Parameters

p	This is an XML node containing a description of the owning phase for the kinetics object.
kin	This is a pointer to a kinetics manager class.
r	This is the reaction node that is being evaluated

Returns: The function always returns true.

Definition at line 217 of file importKinetics.cpp.

References Phase::charge(), XML_Node::child(), getStringArray(), XML_Node::hasChild(), Phase::id(), Kinetics::kineticsSpeciesIndex(), npos, parseCompString(), Phase::speciesIndex(), Kinetics::speciesPhase(), and XML_Node::value().

Referenced by installReactionArrays().

◆ readFalloff()

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 286 of file Reaction.cpp.

◆ newReaction()

shared_ptr< Reaction > newReaction ( const XML_Node & rxn_node )

Create a new Reaction object for the reaction defined in rxn_node

Definition at line 603 of file Reaction.cpp.

Referenced by getReactions(), and installReactionArrays().

◆ getReactions()

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 657 of file Reaction.cpp.

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

◆ calc_damping()

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 500 of file solveSP.cpp.

◆ operator<<() [1/3]

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

Utility routine to print out the matrix.

Parameters

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

Returns: a reference to the ostream

Definition at line 329 of file BandMatrix.cpp.

References BandMatrix::nRows().

◆ cvodes_err()

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

static

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

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

Definition at line 70 of file CVodesIntegrator.cpp.

References CVodesIntegrator::m_error_message.

◆ newDAE_Solver()

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: a point to the instantiated DAE_Solver object

Definition at line 16 of file DAE_solvers.cpp.

◆ solve() [1/2]

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

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

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

The factorization has the form

A = P * L * U

where P is a permutation matrix, L is lower triangular with unit diagonal elements (lower trapezoidal if m > n), and U is upper triangular (upper trapezoidal if m < n).

The system is then solved using the LAPACK routine dgetrs

Parameters

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

Definition at line 142 of file DenseMatrix.cpp.

Referenced by ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), MultiTransport::getMassFluxes(), MultiTransport::getSpeciesFluxes(), and solveSP::solveSurfProb().

◆ solve() [2/2]

int solve	(	DenseMatrix &	A,
		DenseMatrix &	b
	)

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

Parameters

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

Definition at line 210 of file DenseMatrix.cpp.

◆ multiply()

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

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

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

Parameters

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

Definition at line 215 of file DenseMatrix.cpp.

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

◆ increment()

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

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

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

Parameters

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

Definition at line 220 of file DenseMatrix.cpp.

Referenced by DustyGasTransport::getMolarFluxes().

◆ invert()

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

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

Parameters

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

Definition at line 234 of file DenseMatrix.cpp.

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

◆ linearInterp()

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: the value of of the interpolated function at x.

Definition at line 13 of file funcs.cpp.

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

◆ polyfit()

double polyfit	(	size_t	n,
		size_t	deg,
		const double *	x,
		const double *	y,
		const double *	w,
		double *	p
	)

Fits a polynomial function to a set of data points.

Given a collection of n points x and a set of values y of some function evaluated at those points, this function computes the weighted least-squares polynomial fit of degree deg:

\[ f(x) = p[0] + p[1]*x + p[2]*x^2 + \cdots + p[deg]*x^deg \]

Parameters

	n	The number of points at which the function is evaluated
	deg	The degree of the polynomial fit to be computed. deg <= n - 1.
	x	Array of points at which the function is evaluated. Length n.
	y	Array of function values at the points in x. Length n.
	w	Array of weights. If w == nullptr or w[0] < 0, then all the weights will be set to 1.0.
[out]	p	Array of polynomial coefficients, starting with the constant term. Length deg+1.

Returns: the root mean squared error of the fit at the input points.

Definition at line 14 of file polyfit.cpp.

Referenced by IonGasTransport::fitDiffCoeffs(), GasTransport::fitDiffCoeffs(), GasTransport::fitProperties(), and IonFlow::setElectronTransport().

◆ interp_est()

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 306 of file DebyeHuckel.cpp.

References caseInsensitiveEquals(), and cEST_solvent.

Referenced by DebyeHuckel::addSpecies().

◆ getElementWeight() [1/2]

double getElementWeight ( const std::string & ename )

Get the atomic weight of an element.

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

Parameters

ename String, name or symbol of the element

Returns: The atomic weight of the element

Exceptions

CanteraError If a match is not found, throws a CanteraError

Definition at line 166 of file Elements.cpp.

References atomicWeightData::atomicWeight, isotopeWeightData::atomicWeight, atomicWeightTable, isotopeWeightTable, numElementsDefined(), numIsotopesDefined(), toLowerCopy(), and trimCopy().

Referenced by Phase::addElement().

◆ getElementWeight() [2/2]

double getElementWeight ( int atomicNumber )

Get the atomic weight of an element.

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

Parameters

atomicNumber Integer, atomic number of the element

Returns: The atomic weight of the element

Exceptions

CanteraError If a match is not found, throws a CanteraError

Definition at line 189 of file Elements.cpp.

References atomicWeightData::atomicWeight, atomicWeightTable, and numElementsDefined().

◆ getElementSymbol() [1/2]

std::string getElementSymbol ( const std::string & ename )

Get the symbol for an element.

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

Parameters

ename String, name of the element

Returns: The symbol of the element in a string

Exceptions

CanteraError If a match is not found, throws a CanteraError

Definition at line 198 of file Elements.cpp.

References atomicWeightTable, isotopeWeightTable, numElementsDefined(), numIsotopesDefined(), atomicWeightData::symbol, isotopeWeightData::symbol, toLowerCopy(), and trimCopy().

◆ getElementSymbol() [2/2]

std::string getElementSymbol ( int atomicNumber )

Get the symbol for an element.

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

Parameters

atomicNumber Integer, atomic number of the element

Returns: The symbol of the element in a string

Exceptions

CanteraError If a match is not found, throws a CanteraError

Definition at line 216 of file Elements.cpp.

References atomicWeightTable, numElementsDefined(), and atomicWeightData::symbol.

◆ getElementName() [1/2]

std::string getElementName ( const std::string & ename )

Get the name of an element.

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

Parameters

ename String, symbol for the element

Returns: The name of the element, in a string

Exceptions

CanteraError If a match is not found, throws a CanteraError

Definition at line 226 of file Elements.cpp.

References atomicWeightTable, atomicWeightData::fullName, isotopeWeightData::fullName, isotopeWeightTable, numElementsDefined(), numIsotopesDefined(), and trimCopy().

◆ getElementName() [2/2]

std::string getElementName ( int atomicNumber )

Get the name of an element.

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

Parameters

atomicNumber Integer, atomic number of the element

Returns: The name of the element, in a string

Exceptions

CanteraError If a match is not found, throws a CanteraError

Definition at line 244 of file Elements.cpp.

References atomicWeightTable, atomicWeightData::fullName, and numElementsDefined().

◆ getAtomicNumber()

int getAtomicNumber ( const std::string & ename )

Get the atomic number for an element.

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

Parameters

ename String, name or symbol of the element

Returns: The integer atomic number of the element

Exceptions

CanteraError If a match is not found, throws a CanteraError

Definition at line 254 of file Elements.cpp.

References isotopeWeightData::atomicNumber, atomicWeightTable, isotopeWeightTable, numElementsDefined(), numIsotopesDefined(), toLowerCopy(), and trimCopy().

◆ numElementsDefined()

int numElementsDefined ( )

Get the number of named elements defined in Cantera.

This array excludes named isotopes

Definition at line 277 of file Elements.cpp.

References atomicWeightTable.

Referenced by getAtomicNumber(), getElementName(), getElementSymbol(), and getElementWeight().

◆ numIsotopesDefined()

int numIsotopesDefined ( )

Get the number of named isotopes defined in Cantera.

This array excludes the named elements

Definition at line 282 of file Elements.cpp.

References isotopeWeightTable.

Referenced by getAtomicNumber(), getElementName(), getElementSymbol(), and getElementWeight().

◆ factorOverlap()

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

static

Return the factor overlap.

Parameters

elnamesVN
elemVectorN
nElementsN
elnamesVI
elemVectorI
nElementsI

Definition at line 459 of file IonsFromNeutralVPSSTP.cpp.

Referenced by IonsFromNeutralVPSSTP::initThermo().

◆ newSpecies()

shared_ptr< Species > newSpecies ( const XML_Node & species_node )

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

Definition at line 35 of file Species.cpp.

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

Referenced by getSpecies(), and importPhase().

◆ getSpecies()

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 80 of file Species.cpp.

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

◆ newSpeciesThermoInterpType() [1/3]

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

Create a new SpeciesThermoInterpType object given a corresponding constant.

Parameters

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

Returns: The pointer to the newly allocated SpeciesThermoInterpType object

Definition at line 30 of file SpeciesThermoFactory.cpp.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), and newSpecies().

◆ newSpeciesThermoInterpType() [2/3]

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: the pointer to the newly allocated SpeciesThermoInterpType object

Definition at line 55 of file SpeciesThermoFactory.cpp.

◆ newNasaThermoFromXML()

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 93 of file SpeciesThermoFactory.cpp.

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

Referenced by newSpeciesThermoInterpType().

◆ newShomateForMineralEQ3()

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 154 of file SpeciesThermoFactory.cpp.

References actEnergyToSI(), getFloat(), newSpeciesThermoInterpType(), SHOMATE1, strSItoDbl(), and toSI().

Referenced by newSpeciesThermoInterpType().

◆ newShomateThermoFromXML()

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 209 of file SpeciesThermoFactory.cpp.

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

Referenced by newSpeciesThermoInterpType().

◆ newConstCpThermoFromXML()

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 282 of file SpeciesThermoFactory.cpp.

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

Referenced by newSpeciesThermoInterpType().

◆ newNasa9ThermoFromXML()

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 306 of file SpeciesThermoFactory.cpp.

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

Referenced by newSpeciesThermoInterpType().

◆ newAdsorbateThermoFromXML()

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 351 of file SpeciesThermoFactory.cpp.

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

Referenced by newSpeciesThermoInterpType().

◆ newSpeciesThermoInterpType() [3/3]

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: the pointer to the newly allocated SpeciesThermoInterpType object

Definition at line 380 of file SpeciesThermoFactory.cpp.

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

Referenced by newConstCpThermoFromXML(), newNasaThermoFromXML(), newShomateForMineralEQ3(), and newShomateThermoFromXML().

◆ formSpeciesXMLNodeList()

static void Cantera::formSpeciesXMLNodeList	(	std::vector< XML_Node *> &	spDataNodeList,
		std::vector< std::string > &	spNamesList,
		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 124 of file ThermoFactory.cpp.

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

Referenced by importPhase().

◆ getArrhenius()

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 43 of file LTPspecies.cpp.

Referenced by LTPspecies_Arrhenius::setupFromXML().

◆ Frot()

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

The Parker temperature correction to the rotational collision number.

Parameters

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

Definition at line 26 of file MultiTransport.cpp.

References Pi.

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

◆ newTransportData()

shared_ptr< TransportData > newTransportData ( const XML_Node & transport_node )

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

Definition at line 157 of file TransportData.cpp.

Referenced by newSpecies().

◆ operator<<() [2/3]

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: a reference to the ostream.

Definition at line 326 of file Array.h.

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

◆ operator*=()

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 348 of file Array.h.

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

◆ operator+=()

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 360 of file Array.h.

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

◆ debuglog()

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

inline

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

Definition at line 135 of file global.h.

References writelog_direct().

Referenced by MultiPhase::equilibrate(), ThermoPhase::equilibrate(), MMCollisionInt::init(), ReactorNet::reinitialize(), StFlow::restore(), GasTransport::setupCollisionIntegral(), MultiNewton::solve(), OneDim::timeStep(), VCS_SOLVE::vcs_evaluate_speciesType(), and VCS_SOLVE::vcs_RxnStepSizes().

◆ clip()

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

inline

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

Definition at line 269 of file global.h.

Referenced by ChemEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), SingleSpeciesTP::setState_HP(), SingleSpeciesTP::setState_SP(), SingleSpeciesTP::setState_SV(), SingleSpeciesTP::setState_UV(), VCS_SOLVE::vcs_deltag(), and VCS_SOLVE::vcs_minor_alt_calc().

◆ sign()

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 275 of file global.h.

◆ dot4()

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 65 of file utilities.h.

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

◆ dot5()

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 80 of file utilities.h.

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

◆ dot()

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 107 of file utilities.h.

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

◆ scale()

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 130 of file utilities.h.

Referenced by ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), Phase::getConcentrations(), SurfPhase::getCp_R(), ThermoPhase::getElementPotentials(), SurfPhase::getEnthalpy_RT(), SurfPhase::getEntropy_R(), VPStandardStateTP::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(), VPStandardStateTP::getPureGibbs(), MixtureFugacityTP::getPureGibbs(), IdealGasPhase::getPureGibbs(), LatticePhase::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), operator*=(), ReactorNet::registerSensitivityParameter(), ThermoPhase::setElementPotentials(), Phase::setMassFractions(), and VCS_SOLVE::vcs_elabcheck().

◆ multiply_each()

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 162 of file utilities.h.

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

◆ absmax()

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 195 of file utilities.h.

◆ normalize()

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 234 of file utilities.h.

◆ divide_each()

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 269 of file utilities.h.

Referenced by DustyGasTransport::getMolarFluxes().

◆ sum_each()

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 290 of file utilities.h.

Referenced by operator+=().

◆ scatter_copy()

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_fp 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 330 of file utilities.h.

◆ scatter_mult()

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 367 of file utilities.h.

◆ sum_xlogx()

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 389 of file utilities.h.

References Tiny.

Referenced by Phase::sum_xlogx().

◆ sum_xlogQ()

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 415 of file utilities.h.

References Tiny.

◆ poly6()

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 431 of file utilities.h.

Referenced by MultiTransport::updateThermal_T().

◆ poly8()

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 443 of file utilities.h.

Referenced by MultiTransport::updateThermal_T().

◆ poly5()

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 455 of file utilities.h.

Referenced by IonFlow::updateTransport().

◆ poly4()

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 467 of file utilities.h.

Referenced by IonGasTransport::fitDiffCoeffs(), GasTransport::fitDiffCoeffs(), and GasTransport::fitProperties().

◆ poly3()

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 479 of file utilities.h.

Referenced by GasTransport::fitDiffCoeffs(), and GasTransport::fitProperties().

◆ getValue()

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 504 of file utilities.h.

Referenced by InterfaceKinetics::buildSurfaceArrhenius(), ThirdBody::efficiency(), parseCompString(), Kinetics::productStoichCoeff(), Kinetics::reactantStoichCoeff(), SurfPhase::setCoveragesByName(), LatticeSolidPhase::setLatticeStoichiometry(), MolalityVPSSTP::setMolalitiesByName(), MultiPhase::setMolesByName(), and Phase::speciesIndex().

◆ operator<<() [3/3]

std::ostream& Cantera::operator<<	(	std::ostream &	s,
		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: a reference to the ostream

Definition at line 669 of file MultiPhase.h.

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

◆ importInterface()

Interface* Cantera::importInterface	(	const std::string &	infile,
		const std::string &	id,
		std::vector< 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 83 of file Interface.h.

◆ newKineticsMgr() [1/2]

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

inline

Create a new kinetics manager.

Definition at line 81 of file KineticsFactory.h.

◆ newKineticsMgr() [2/2]

Kinetics* Cantera::newKineticsMgr ( const std::string & model )

inline

Create a new kinetics manager.

Definition at line 89 of file KineticsFactory.h.

◆ ct_dtrcon()

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

inline

Parameters

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

Definition at line 407 of file ctlapack.h.

◆ newReactor()

ReactorBase* Cantera::newReactor ( const std::string & model )

inline

Create a Reactor object of the specified type.

Definition at line 46 of file ReactorFactory.h.

Variable Documentation

◆ dir_mutex

std::mutex dir_mutex

static

Mutex for input directory access.

Definition at line 33 of file application.cpp.

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

◆ app_mutex

std::mutex app_mutex

static

Mutex for creating singletons within the application object.

Definition at line 36 of file application.cpp.

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

◆ xml_mutex

std::mutex xml_mutex

static

Mutex for controlling access to XML file storage.

Definition at line 39 of file application.cpp.

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

◆ msg_mutex

std::mutex msg_mutex

static

Mutex for access to string messages.

Definition at line 101 of file application.cpp.

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

◆ BasisOptimize_print_lvl

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 15 of file BasisOptimize.cpp.

Referenced by BasisOptimize(), and ElemRearrange().

◆ vcs_timing_print_lvl

int vcs_timing_print_lvl = 1

Global hook for turning on and off time printing.

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

Definition at line 22 of file vcs_solve.cpp.

Referenced by VCS_SOLVE::disableTiming().

◆ atomicWeightTable

static struct atomicWeightData atomicWeightTable[]

static

atomicWeightTable is a vector containing the atomic weights database.

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

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

Definition at line 54 of file Elements.cpp.

Referenced by getAtomicNumber(), getElementName(), getElementSymbol(), getElementWeight(), and numElementsDefined().

◆ isotopeWeightTable

static struct isotopeWeightData isotopeWeightTable[]

static

Initial value:

= {
    {"D",  "deuterium", 2.0, 1},
    {"Tr", "tritium",   3.0, 1},
    {"E", "electron", 0.000545, 0},
}

isotopeWeightTable is a vector containing the atomic weights database.

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

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

Definition at line 160 of file Elements.cpp.

Referenced by getAtomicNumber(), getElementName(), getElementSymbol(), getElementWeight(), and numIsotopesDefined().

◆ Hij

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 268 of file WaterProps.cpp.

◆ T_c

const doublereal T_c = 647.096

Critical Temperature value (kelvin)

Definition at line 20 of file WaterPropsIAPWS.cpp.

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

◆ P_c

const doublereal P_c = 22.064E6

static

Critical Pressure (Pascals)

Definition at line 22 of file WaterPropsIAPWS.cpp.

Referenced by WaterPropsIAPWS::psat().

◆ Rho_c

const doublereal Rho_c = 322.

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

Definition at line 24 of file WaterPropsIAPWS.cpp.

Referenced by WaterPropsIAPWS::calcDim(), WaterPropsIAPWS::density(), WaterPropsIAPWS::densSpinodalSteam(), WaterPropsIAPWS::densSpinodalWater(), WaterPropsIAPWS::isothermalCompressibility(), WaterPropsIAPWS::molarVolume(), and WaterPropsIAPWS::pressure().

◆ M_water

const doublereal M_water = 18.015268

static

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

Definition at line 26 of file WaterPropsIAPWS.cpp.

Referenced by WaterPropsIAPWS::density(), WaterPropsIAPWS::density_const(), WaterPropsIAPWS::dpdrho(), WaterPropsIAPWS::molarVolume(), and WaterPropsIAPWS::pressure().

◆ Rgas

const doublereal Rgas = 8.314371E3

static

Gas constant that is quoted in the paper.

Definition at line 35 of file WaterPropsIAPWS.cpp.

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

◆ Min_C_Internal

const doublereal Min_C_Internal = 0.001

static

Constant to compare dimensionless heat capacities against zero.

Definition at line 481 of file MultiTransport.cpp.

◆ SmallNumber

const doublereal SmallNumber = 1.e-300

smallest number to compare to zero.

Definition at line 126 of file ct_defs.h.

◆ BigNumber

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().

◆ MaxExp

const doublereal MaxExp = 690.775527898

largest x such that exp(x) is valid

Definition at line 130 of file ct_defs.h.

◆ Undef

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 StFlow::_finalize(), vcs_MultiPhaseEquil::equilibrate_HP(), MultiPhase::equilibrate_MultiPhaseEquil(), vcs_MultiPhaseEquil::equilibrate_SP(), getFloatArray(), and StFlow::save().

◆ Tiny

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 143 of file ct_defs.h.

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

◆ npos

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 RedlichKisterVPSSTP::addBinaryInteraction(), VCS_SOLVE::addOnePhaseSpecies(), VCS_SOLVE::addPhaseElements(), InterfaceKinetics::addReaction(), Kinetics::addReaction(), IonsFromNeutralVPSSTP::addSpecies(), Phase::addSpecies(), InterfaceKinetics::buildSurfaceArrhenius(), HMWSoln::calcMolalitiesCropped(), BandMatrix::checkColumns(), checkElectrochemReaction(), BandMatrix::checkRows(), XML_Node::child(), OneDim::component(), ConstPressureReactor::componentIndex(), IdealGasReactor::componentIndex(), IdealGasConstPressureReactor::componentIndex(), FlowReactor::componentIndex(), Reactor::componentIndex(), ct2ctml(), MultiPhase::elementIndex(), Phase::elementIndex(), ChemEquil::equilibrate(), MultiJac::eval(), Inlet1D::eval(), OneDim::eval(), Symm1D::eval(), Outlet1D::eval(), OutletRes1D::eval(), StFlow::eval(), Surf1D::eval(), ReactingSurf1D::eval(), StFlow::evalResidual(), ReactionPathDiagram::exportToDot(), MolalityVPSSTP::findCLMIndex(), Application::findInputFile(), XML_Reader::findQuotedString(), findUnbackslashed(), IonFlow::fixElectricField(), MultiPhaseEquil::getComponents(), getFloatArray(), getMap(), getMatrixValues(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), getPairs(), importKinetics(), IonGasTransport::init(), LiquidTranInteraction::init(), MultiPhase::init(), InterfaceKinetics::init(), ChemEquil::initialize(), WaterSSTP::initThermo(), HMWSoln::initThermo(), installReactionArrays(), Kinetics::kineticsSpeciesIndex(), Kinetics::kineticsSpeciesName(), PDSS_HKFT::LookupGe(), Phase::massFraction(), LatticeSolidPhase::maxTemp(), MultiSpeciesThermo::maxTemp(), LatticeSolidPhase::minTemp(), MultiSpeciesThermo::minTemp(), Phase::moleFraction(), FlowDevice::outletSpeciesMassFlowRate(), parseCompString(), parseSpeciesName(), XML_Reader::parseTag(), Kinetics::phaseIndex(), HMWSoln::readXMLBinarySalt(), MixedSolventElectrolyte::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), PhaseCombo_Interaction::readXMLBinarySpecies(), HMWSoln::readXMLLambdaNeutral(), HMWSoln::readXMLMunnnNeutral(), HMWSoln::readXMLPsi(), HMWSoln::readXMLTheta(), HMWSoln::readXMLZetaCation(), MultiSpeciesThermo::refPressure(), HMWSoln::relative_molal_enthalpy(), ThermoPhase::resetHf298(), LatticeSolidPhase::resetHf298(), vcs_VolPhase::resize(), OneDim::resize(), MixedSolventElectrolyte::resizeNumInteractions(), PhaseCombo_Interaction::resizeNumInteractions(), Inlet1D::restore(), StFlow::restore(), OutletRes1D::restore(), ReactingSurf1D::restore(), DebyeHuckel::setBeta(), RedlichKwongMFTP::setBinaryCoeffs(), Application::setDefaultDirectories(), MolalityVPSSTP::setMolalitiesByName(), vcs_VolPhase::setMolesFromVCS(), RedlichKwongMFTP::setSpeciesCoeffs(), Domain1D::setSteadyTolerances(), Domain1D::setTransientTolerances(), OneDim::solve(), MultiNewton::solve(), IonFlow::solveElectricField(), Reactor::speciesIndex(), MultiPhase::speciesIndex(), Phase::speciesIndex(), Kinetics::speciesPhase(), Kinetics::speciesPhaseIndex(), split_at_pound(), OneDim::ssnorm(), MultiNewton::step(), Unit::toSI(), vcs_VolPhase::transferElementsFM(), InterfaceKinetics::updateKc(), StFlow::updateProperties(), VCS_SOLVE::vcs_basopt(), VCS_SOLVE::vcs_elcorr(), VCS_SOLVE::vcs_phaseStabilityTest(), VCS_SOLVE::vcs_popPhaseID(), VCS_SOLVE::vcs_RxnStepSizes(), and XML_Node::write_int().

◆ ELEMENTARY_RXN

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 31 of file reaction_defs.h.

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

◆ THREE_BODY_RXN

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 37 of file reaction_defs.h.

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

◆ FALLOFF_RXN

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 43 of file reaction_defs.h.

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

◆ PLOG_RXN

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 51 of file reaction_defs.h.

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

◆ CHEBYSHEV_RXN

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 57 of file reaction_defs.h.

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

◆ CHEMACT_RXN

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 65 of file reaction_defs.h.

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

◆ SURFACE_RXN

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 73 of file reaction_defs.h.

◆ INTERFACE_RXN

const int INTERFACE_RXN = 20

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

Definition at line 76 of file reaction_defs.h.

◆ BUTLERVOLMER_NOACTIVITYCOEFFS_RXN

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 81 of file reaction_defs.h.

Referenced by InterfaceKinetics::addReaction().

◆ BUTLERVOLMER_RXN

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 87 of file reaction_defs.h.

Referenced by InterfaceKinetics::addReaction().

◆ SURFACEAFFINITY_RXN

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 93 of file reaction_defs.h.

Referenced by InterfaceKinetics::addReaction().

◆ EDGE_RXN

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 101 of file reaction_defs.h.

◆ GLOBAL_RXN

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 107 of file reaction_defs.h.

Referenced by InterfaceKinetics::addReaction().

◆ cEST_solvent

const int cEST_solvent = 0

Electrolyte species type.

Definition at line 18 of file electrolytes.h.

Referenced by DebyeHuckel::addSpecies(), and interp_est().

◆ PHSCALE_PITZER

const int PHSCALE_PITZER = 0

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

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

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

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

where j is any one species.

Definition at line 627 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().

◆ PHSCALE_NBS

const int PHSCALE_NBS = 1

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

This is not the internal scale used within the code.

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

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

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

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

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

Definition at line 652 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().

◆ cAC_CONVENTION_MOLAR

const int cAC_CONVENTION_MOLAR = 0

Standard state uses the molar convention.

Definition at line 26 of file ThermoPhase.h.

Referenced by ThermoPhase::activityConvention().

◆ cAC_CONVENTION_MOLALITY

const int cAC_CONVENTION_MOLALITY = 1

Standard state uses the molality convention.

Definition at line 28 of file ThermoPhase.h.

Referenced by MolalityVPSSTP::activityConvention().

◆ cSS_CONVENTION_TEMPERATURE

const int cSS_CONVENTION_TEMPERATURE = 0

Standard state uses the molar convention.

Definition at line 36 of file ThermoPhase.h.

Referenced by MixtureFugacityTP::standardStateConvention().

◆ cSS_CONVENTION_VPSS

const int cSS_CONVENTION_VPSS = 1

Standard state uses the molality convention.

Definition at line 38 of file ThermoPhase.h.

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

◆ cSS_CONVENTION_SLAVE

const int cSS_CONVENTION_SLAVE = 2

Standard state thermodynamics is obtained from slave ThermoPhase objects.

Definition at line 40 of file ThermoPhase.h.

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

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

Classes

Typedefs

Enumerations

Functions

Variables

Detailed Description

Typedef Documentation

◆ compositionMap

◆ Composition

◆ vector_fp

◆ vector_int

◆ grouplist_t

◆ VCS_FUNC_PTR

◆ thermo_t

Enumeration Type Documentation

◆ MethodType

◆ IterType

◆ ResidEval_Type_Enum

◆ IonSolnType_enumType

◆ LiquidTranMixingModel

◆ TransportPropertyType

◆ LTPTemperatureDependenceType

Function Documentation

◆ checkFinite() [1/2]

◆ checkFinite() [2/2]

◆ pypath()

◆ ck2cti()

◆ addFloat()

◆ addFloatArray()

◆ addNamedFloatArray()

◆ addString()

◆ getByTitle()

◆ getChildValue()

◆ getString()

◆ getIntegers()

◆ getFloat()

◆ getFloatCurrent()

◆ getOptionalFloat()

◆ getOptionalModel()

◆ getInteger()

◆ getFloatArray()

◆ getMap()

◆ getPairs()

◆ getMatrixValues()

◆ getStringArray()

◆ app()

◆ setLogger()

◆ writelog_direct()

◆ writelogendl()

◆ warn_deprecated()

◆ suppress_deprecation_warnings()

◆ make_deprecation_warnings_fatal()

◆ suppress_thermo_warnings()

◆ thermo_warnings_suppressed()

◆ appdelete()

◆ thread_complete()

◆ gitCommit()

◆ get_XML_File()

◆ get_XML_from_string()

◆ close_XML_File()

◆ toSI()

◆ actEnergyToSI()

◆ split_at_pound()

◆ get_XML_Node()

◆ get_XML_NameID()

◆ writePlotFile()

◆ outputTEC()

◆ outputExcel()

◆ vec2str()

◆ stripnonprint()

◆ parseCompString()

◆ intValue()

◆ fpValue()

◆ fpValueCheck()

◆ parseSpeciesName()

◆ strSItoDbl()

◆ tokenizeString()

◆ copyString()

◆ trimCopy()

◆ toLowerCopy()