CTI to YAML conversion#

Module-level documentation#

Convert legacy CTI input files to YAML.

There are two main entry points to this script, main and convert. The former is used from the command line interface and parses the arguments passed. The latter accepts either the name of the CTI input file or a string containing the CTI content.

class cantera.cti2yaml.Arrhenius(A=0.0, b=0.0, E=0.0, coverage=())#

Bases: object

Parameters:

A – The pre-exponential coefficient. Required input. If entered without units, the units will be computed considering all factors that affect the units. The resulting units string is written to the CTML file individually for each reaction pre-exponential coefficient.
b – The temperature exponent. Dimensionless. Default: 0.0.
E – Activation energy. Default: 0.0.
coverage – For a single coverage dependency, a list with four elements: the species name followed by the three coverage parameters. For multiple coverage dependencies, a list of lists containing the individual sets of coverage parameters. Only used for surface and edge reactions.

classmethod to_yaml(representer, node)#

class cantera.cti2yaml.BinarySolutionTabulatedThermo(name='', elements='', species='', note='', transport='None', initial_state=None, standard_concentration=None, tabulated_species=None, tabulated_thermo=None, options=())#

Bases: IdealSolidSolution

A BinarySolutionTabulatedThermo phase.

The parameters correspond to those of phase, with the following modifications:

Parameters:

standard_concentration – Basis for the standard concentration. One of unity, molar_volume, or solvent_volume.
tabulated_species – The name of the species for to which the tabulated_thermo is added.
tabulated_thermo – An instance of class table providing the excess enthalpy and entropy to be added to the tabulated_species.

get_yaml(out)#

cantera.cti2yaml.FlowList(*args, **kwargs)#

cantera.cti2yaml.FlowMap(*args, **kwargs)#

class cantera.cti2yaml.IdealSolidSolution(name='', elements='', species='', note='', transport='None', initial_state=None, standard_concentration=None, options=())#

Bases: phase

An IdealSolidSolution phase.

Parameters:

name – A string to identify the phase. Must be unique among the phase names within the file.
elements – The elements. A string of element symbols.
species – The species. A string or sequence of strings in the format described in Defining the Species.
note – A user-defined comment. Not evaluated by Cantera itself.
reactions – The homogeneous reactions. If omitted, no reactions will be included. A string or sequence of strings in the format described in Declaring the Reactions. This field is not allowed for stoichiometric_solid and stoichiometric_liquid entries.
initial_state – Initial thermodynamic state, specified with an embedded state entry.
options – Special processing options. Optional.

get_yaml(out)#

exception cantera.cti2yaml.InputError(msg, *args)#

Bases: Exception

Exception raised if an error is encountered while parsing the input file.

class cantera.cti2yaml.Lindemann#

Bases: object

The Lindemann falloff function.

get_yaml(out)#

class cantera.cti2yaml.MultiPolyThermo(regions)#

Bases: thermo

get_yaml(out)#

class cantera.cti2yaml.NASA(Trange=(0.0, 0.0), coeffs=(), p0=None)#

Bases: thermo

The 7-coefficient NASA polynomial parameterization.

Parameters:

Trange – The temperature range over which the parameterization is valid. This must be entered as a sequence of two temperature values. Required.
coeffs – List of seven coefficients \((a_0, \ldots , a_6)\)
p0 – The reference-state pressure, usually 1 atm or 1 bar. If omitted, the default value is used, which is set by the standard_pressure directive.

class cantera.cti2yaml.NASA9(Trange=(0.0, 0.0), coeffs=(), p0=None)#

Bases: thermo

NASA9 polynomial parameterization for a single temperature region.

Parameters:

Trange – The temperature range over which the parameterization is valid. This must be entered as a sequence of two temperature values. Required.
coeffs – List of nine coefficients \((a_0, \ldots , a_8)\)
p0 – The reference-state pressure, usually 1 atm or 1 bar. If omitted, the default value is used, which is set by the standard_pressure directive.

class cantera.cti2yaml.RedlichKwongMFTP(name='', elements='', species='', note='', reactions='none', kinetics='GasKinetics', initial_state=None, activity_coefficients=None, transport='None', options=())#

Bases: phase

A multi-component fluid model for non-ideal gas fluids.

Parameters:

name – A string to identify the phase. Must be unique among the phase names within the file.
elements – The elements. A string of element symbols.
species – The species. A string or sequence of strings in the format described in Defining the Species.
note – A user-defined comment. Not evaluated by Cantera itself.
reactions – The homogeneous reactions. If omitted, no reactions will be included. A string or sequence of strings in the format described in Declaring the Reactions. This field is not allowed for stoichiometric_solid and stoichiometric_liquid entries.
initial_state – Initial thermodynamic state, specified with an embedded state entry.
options – Special processing options. Optional.

get_yaml(out)#

class cantera.cti2yaml.SRI(A=0.0, B=0.0, C=0.0, D=None, E=None)#

Bases: object

The SRI falloff function.

Parameters: A, B, C, D, E. These must be entered as pure numbers without attached dimensions.

get_yaml(out)#

class cantera.cti2yaml.Shomate(Trange=(0.0, 0.0), coeffs=(), p0=None)#

Bases: thermo

Shomate polynomial parameterization.

Parameters:

Trange – The temperature range over which the parameterization is valid. This must be entered as a sequence of two temperature values. Required input.
coeffs – Sequence of seven coefficients \((A, \ldots , G)\)
p0 – The reference-state pressure, usually 1 atm or 1 bar. If omitted, the default value set by the standard_pressure directive is used.

class cantera.cti2yaml.Troe(A=0.0, T3=0.0, T1=0.0, T2=None)#

Bases: object

The Troe falloff function.

Parameters: A, T3, T1, T2. These must be entered as pure numbers with no attached dimensions.

get_yaml(out)#

cantera.cti2yaml.applyUnits(value)#

class cantera.cti2yaml.chebyshev_reaction(equation, Tmin=300.0, Tmax=2500.0, Pmin=(0.001, 'atm'), Pmax=(100.0, 'atm'), coeffs=(), **kwargs)#

Bases: reaction

Pressure-dependent rate calculated in terms of a bivariate Chebyshev polynomial.

Parameters:

equation – A string specifying the chemical equation.
Tmin – The minimum temperature at which the rate expression is defined
Tmax – the maximum temperature at which the rate expression is defined
Pmin – The minimum pressure at which the rate expression is defined
Pmax – The maximum pressure at which the rate expression is defined
coeffs – A 2D array of the coefficients defining the rate expression. For a polynomial with M points in temperature and N points in pressure, this should be a list of M lists each with N elements.
kwargs – id, order, and options may be specified as keyword arguments, with the same meanings as for class reaction.

get_yaml(out)#

class cantera.cti2yaml.chemically_activated_reaction(equation, kLow, kHigh, efficiencies='', falloff=None, id='', options=())#

Bases: falloff_base

A gas-phase, chemically activated reaction.

Parameters:

equation – A string specifying the chemical equation.
kLow – The rate coefficient for the forward direction in the low-pressure limit. If a sequence of three numbers is given, these will be interpreted as [A, b, E] in the modified Arrhenius function.
kHigh – The rate coefficient for the forward direction in the high-pressure limit. If a sequence of three numbers is given, these will be interpreted as [A, b, E] in the modified Arrhenius function.
efficiencies – A string specifying the third-body collision efficiencies. The efficiency for unspecified species is set to 1.0.
falloff – An embedded entry specifying a falloff function. If omitted, a unity falloff function (Lindemann form) will be used.
id – An optional identification string.
options – Processing options, as described in Options.

class cantera.cti2yaml.const_cp(t0=None, cp0=None, h0=None, s0=None, tmax=None, tmin=None)#

Bases: thermo

Constant specific heat.

Parameters:

t0 – Temperature parameter T0. Default: 298.15 K.
cp0 – Reference-state molar heat capacity (constant). Default: 0.0.
h0 – Reference-state molar enthalpy at temperature T0. Default: 0.0.
s0 – Reference-state molar entropy at temperature T0. Default: 0.0.

get_yaml(out)#

class cantera.cti2yaml.constantIncompressible(molarVolume=0.0)#

Bases: object

Constant molar volume.

Parameters:: molarVolume – Reference-state molar volume. Default: 0.0.

cantera.cti2yaml.convert(filename=None, output_name=None, text=None, encoding='latin-1')#

cantera.cti2yaml.create_argparser()#: Create argparse parser

class cantera.cti2yaml.crossFluidParameters(species=None, a_coeff=(), b_coeff=())#: Bases: object

cantera.cti2yaml.dataset(nm)#: Set the dataset name. Invoke this to change the name of the YAML file.

cantera.cti2yaml.disable_motz_wise()#: Disable the Motz & Wise correction by default for all sticking reactions.

class cantera.cti2yaml.edge(name='', elements='', species='', note='', reactions='none', site_density=0.0, phases=(), kinetics='Edge', transport='None', initial_state=None, options=())#

Bases: ideal_interface

A 1D boundary between two surface phases.

The parameters correspond to those of phase, with the following modifications:

Parameters:

reactions – The heterogeneous reactions at this interface. If omitted, no reactions will be included. A string or sequence of strings in the format described in Declaring the Reactions.
site_density – The number of adsorption sites per unit area.
phases – A string listing the bulk phases that participate in reactions at this interface.

class cantera.cti2yaml.edge_reaction(equation, kf, id='', order='', beta=None, options=(), rate_coeff_type='')#

Bases: surface_reaction

Parameters:

equation – A string specifying the chemical equation.
kf – The rate coefficient for the forward direction. If a sequence of three numbers is given, these will be interpreted as [A, b, E] in the modified Arrhenius function.
id – An optional identification string.
beta – Charge transfer coefficient: A number between 0 and 1 which, for a charge transfer reaction, determines how much of the electric potential difference between two phases is applied to the activation energy of the fwd reaction. The remainder is applied to the reverse reaction.
options – Processing options, as described in Options.

class cantera.cti2yaml.element(symbol='', atomic_mass=0.01, atomic_number=None)#

Bases: object

An atomic element or isotope.

Parameters:

symbol – The symbol for the element or isotope.
atomic_mass – The atomic mass in amu.
atomic_number – The atomic number of the element or isotope. Optional.

classmethod to_yaml(representer, node)#

cantera.cti2yaml.enable_motz_wise()#: Enable the Motz & Wise correction by default for all sticking reactions.

class cantera.cti2yaml.falloff_base(equation, klow, khigh, efficiencies, falloff, id, options)#

Bases: reaction

Base class for falloff_reaction and chemically_activated_reaction

Parameters:

equation – A string specifying the chemical equation.
kf – The rate coefficient for the forward direction. If a sequence of three numbers is given, these will be interpreted as [A, b, E] in the modified Arrhenius function \(A T^b exp(-E/\hat{R}T)\).
id – An optional identification string.
order – Override the default reaction orders implied by the reactant stoichiometric coefficients. Given as a string of key:value pairs, for example, "CH4:0.25 O2:1.5".
options – Processing options, as described in Options. May be one or more (as a list) of the following: 'duplicate', 'negative_A',`` ‘negative_orders’, ``'nonreactant_orders'.

get_yaml(out)#

class cantera.cti2yaml.falloff_reaction(equation, kf0, kf, efficiencies='', falloff=None, id='', options=())#

Bases: falloff_base

A gas-phase falloff reaction.

Parameters:

equation – A string specifying the chemical equation.
kf – The rate coefficient for the forward direction in the high-pressure limit. If a sequence of three numbers is given, these will be interpreted as [A, b, E] in the modified Arrhenius function.
kf0 – The rate coefficient for the forward direction in the low-pressure limit. If a sequence of three numbers is given, these will be interpreted as [A, b, E] in the modified Arrhenius function.
efficiencies – A string specifying the third-body collision efficiencies. The efficiency for unspecified species is set to 1.0.
falloff – An embedded entry specifying a falloff function. If omitted, a unity falloff function (Lindemann form) will be used.
id – An optional identification string.
options – Processing options, as described in Options.

cantera.cti2yaml.float2string(data)#

class cantera.cti2yaml.gas_transport(geom, diam, well_depth, dipole=0.0, polar=0.0, rot_relax=0.0, acentric_factor=None, disp_coeff=0.0, quad_polar=0.0)#

Bases: object

Species-specific Transport coefficients for gas-phase transport models.

Parameters:

geom – A string specifying the molecular geometry. One of atom, linear, or nonlinear. Required.
diam – The Lennard-Jones collision diameter in Angstroms. Required.
well_depth – The Lennard-Jones well depth in Kelvin. Required.
dipole – The permanent dipole moment in Debye. Default: 0.0
polar – The polarizability in A^3. Default: 0.0
rot_relax – The rotational relaxation collision number at 298 K. Dimensionless. Default: 0.0
acentric_factor – Pitzer’s acentric factor. Dimensionless. Default: 0.0
disp_coeff – The dispersion coefficient in A^5 Default: 0.0
quad_polar – The quadrupole polarizability Default: 0.0

classmethod to_yaml(representer, node)#

cantera.cti2yaml.get_composition(atoms)#

class cantera.cti2yaml.ideal_gas(name='', elements='', species='', note='', reactions='none', kinetics='GasKinetics', transport=None, initial_state=None, options=())#

Bases: phase

An ideal gas mixture.

The parameters correspond to those of phase, with the following modifications:

Parameters:

kinetics – The kinetics model. Usually this field is omitted, in which case kinetics model GasKinetics, appropriate for reactions in ideal gas mixtures, is used.
transport – The transport property model. One of the strings 'none', 'multi', or 'mix'. Default: 'none'.

class cantera.cti2yaml.ideal_interface(name='', elements='', species='', note='', reactions='none', site_density=0.0, phases=(), kinetics='Interface', transport='None', initial_state=None, options=())#

Bases: phase

A chemically-reacting ideal surface solution of multiple species.

The parameters correspond to those of phase, with the following modifications:

Parameters:

reactions – The heterogeneous reactions at this interface. If omitted, no reactions will be included. A string or sequence of strings in the format described in Declaring the Reactions.
site_density – The number of adsorption sites per unit area.
phases – A string listing the bulk phases that participate in reactions at this interface.

get_yaml(out)#

class cantera.cti2yaml.lattice(name='', elements='', species='', note='', reactions='none', transport='None', initial_state=None, options=(), site_density=None)#

Bases: phase

Parameters:

name – A string to identify the phase. Must be unique among the phase names within the file.
elements – The elements. A string of element symbols.
species – The species. A string or sequence of strings in the format described in Defining the Species.
note – A user-defined comment. Not evaluated by Cantera itself.
reactions – The homogeneous reactions. If omitted, no reactions will be included. A string or sequence of strings in the format described in Declaring the Reactions. This field is not allowed for stoichiometric_solid and stoichiometric_liquid entries.
initial_state – Initial thermodynamic state, specified with an embedded state entry.
options – Special processing options. Optional.

get_yaml(out)#

class cantera.cti2yaml.liquid_vapor(name='', elements='', species='', note='', substance_flag=0, initial_state=None, options=())#

Bases: phase

A fluid with a complete liquid/vapor equation of state. This entry type selects one of a set of predefined fluids with built-in liquid/vapor equations of state. The substance_flag parameter selects the fluid. See liquidvapor.cti and liquidvapor.py for the usage of this entry type.

Parameters:

name – A string to identify the phase. Must be unique among the phase names within the file.
elements – The elements. A string of element symbols.
species – The species. A string or sequence of strings in the format described in Defining the Species.
note – A user-defined comment. Not evaluated by Cantera itself.
reactions – The homogeneous reactions. If omitted, no reactions will be included. A string or sequence of strings in the format described in Declaring the Reactions. This field is not allowed for stoichiometric_solid and stoichiometric_liquid entries.
initial_state – Initial thermodynamic state, specified with an embedded state entry.
options – Special processing options. Optional.

get_yaml(out)#

pure_fluids = {0: 'water', 1: 'nitrogen', 2: 'methane', 3: 'hydrogen', 4: 'oxygen', 5: 'HFC-134a', 7: 'carbon-dioxide', 8: 'heptane'}#

cantera.cti2yaml.main()#: Parse command line arguments and pass them to convert.

class cantera.cti2yaml.metal(name='', elements='', species='', note='', density=-1.0, transport='None', initial_state=None, options=())#

Bases: phase

A metal.

Parameters:

name – A string to identify the phase. Must be unique among the phase names within the file.
elements – The elements. A string of element symbols.
species – The species. A string or sequence of strings in the format described in Defining the Species.
note – A user-defined comment. Not evaluated by Cantera itself.
reactions – The homogeneous reactions. If omitted, no reactions will be included. A string or sequence of strings in the format described in Declaring the Reactions. This field is not allowed for stoichiometric_solid and stoichiometric_liquid entries.
initial_state – Initial thermodynamic state, specified with an embedded state entry.
options – Special processing options. Optional.

get_yaml(out)#

class cantera.cti2yaml.pdep_arrhenius(equation, *args, **kwargs)#

Bases: reaction

Pressure-dependent rate calculated by interpolating between Arrhenius expressions at different pressures.

Parameters:

equation – A string specifying the chemical equation.
args – Each additional argument is a sequence of four elements specifying the pressure and the Arrhenius parameters at that pressure.
kwargs – id, order, and options may be specified as keyword arguments, with the same meanings as for class reaction.

get_yaml(out)#

class cantera.cti2yaml.phase(name='', elements='', species='', note='', reactions='none', initial_state=None, options=())#

Bases: object

Base class for phases of matter.

Parameters:

name – A string to identify the phase. Must be unique among the phase names within the file.
elements – The elements. A string of element symbols.
species – The species. A string or sequence of strings in the format described in Defining the Species.
note – A user-defined comment. Not evaluated by Cantera itself.
reactions – The homogeneous reactions. If omitted, no reactions will be included. A string or sequence of strings in the format described in Declaring the Reactions. This field is not allowed for stoichiometric_solid and stoichiometric_liquid entries.
initial_state – Initial thermodynamic state, specified with an embedded state entry.
options – Special processing options. Optional.

get_yaml(out)#

classmethod to_yaml(representer, node)#

class cantera.cti2yaml.pureFluidParameters(species=None, a_coeff=(), b_coeff=0)#: Bases: object

class cantera.cti2yaml.reaction(equation, kf, id='', order='', options=())#

Bases: object

A homogeneous chemical reaction with pressure-independent rate coefficient and mass-action kinetics.

Parameters:

equation – A string specifying the chemical equation.
kf – The rate coefficient for the forward direction. If a sequence of three numbers is given, these will be interpreted as [A, b, E] in the modified Arrhenius function \(A T^b exp(-E/\hat{R}T)\).
id – An optional identification string.
order – Override the default reaction orders implied by the reactant stoichiometric coefficients. Given as a string of key:value pairs, for example, "CH4:0.25 O2:1.5".
options – Processing options, as described in Options. May be one or more (as a list) of the following: 'duplicate', 'negative_A',`` ‘negative_orders’, ``'nonreactant_orders'.

get_yaml(out)#

classmethod to_yaml(representer, node)#

cantera.cti2yaml.represent_float(self, data)#

class cantera.cti2yaml.species(name, atoms='', note='', thermo=None, transport=None, charge=None, size=1.0, standardState=None)#

Bases: object

A constituent of a phase or interface.

Parameters:

name – The species name (or formula). The name may be arbitrarily long, although usually a relatively short, abbreviated name is most convenient. Required parameter.
atoms – The atomic composition, specified by a string containing space-delimited <element>:<atoms> pairs. The number of atoms may be either an integer or a floating-point number.
note – A user-defined comment. Not evaluated by Cantera itself.
thermo – The parameterization to use to compute the reference-state thermodynamic properties. This must be one of the entry types described in Thermodynamic Property Models. To specify multiple parameterizations, each for a different temperature range, group them in parentheses.
transport – An entry specifying parameters to compute this species’ contribution to the transport properties. This must be one of the entry types described in Species Transport Coefficients, and must be consistent with the transport model of the phase into which the species is imported. To specify parameters for multiple transport models, group the entries in parentheses.
charge – The charge, in multiples of \(|e|\). If not specified, the charge will be calculated from the number of “atoms” of element E, which represents an electron.
size – The species “size”. Currently used only for surface species, where it represents the number of sites occupied.
standardState – The species standard state model. Currently used only for IdealSolidSolution and derived classes where it is used to calculate the phase density.

classmethod to_yaml(representer, node)#

cantera.cti2yaml.standard_pressure(p0)#: Set the default standard-state pressure.

class cantera.cti2yaml.state(temperature=None, pressure=None, mole_fractions=None, mass_fractions=None, density=None, coverages=None, solute_molalities=None)#

Bases: object

An embedded entry that specifies the thermodynamic state of a phase or interface.

Parameters:

temperature – The temperature.
pressure – The pressure.
mole_fractions – A string specifying the species mole fractions. Unspecified species are set to zero.
mass_fractions – A string specifying the species mass fractions. Unspecified species are set to zero.
density – The density. Cannot be specified if the phase is incompressible.
coverages – A string specifying the species coverages. Unspecified species are set to zero. Can only be specified for interfaces.
solute_molalities – A string specifying the solute molalities. Unspecified molalities are set to zero. Only applies to molality-based thermodynamic models.

classmethod to_yaml(representer, node)#

class cantera.cti2yaml.stick(*args, **kwargs)#

Bases: Arrhenius

A rate expression for a surface reaction given as a sticking probability, parameterized using a modified Arrhenius expression.

Parameters:: motz_wise – True if the Motz & Wise correction should be used, False if not. If unspecified, use the mechanism default (set using the functions enable_motz_wise or disable_motz_wise).

class cantera.cti2yaml.stoichiometric_liquid(name='', elements='', species='', note='', density=None, transport='None', initial_state=None, options=())#

Bases: stoichiometric_solid

An incompressible stoichiometric liquid. Currently, there is no distinction between stoichiometric liquids and solids.

See phase for descriptions of the parameters.

class cantera.cti2yaml.stoichiometric_solid(name='', elements='', species='', note='', density=None, transport='None', initial_state=None, options=())#

Bases: phase

A solid compound or pure element. Stoichiometric solid phases contain exactly one species, which always has unit activity. The solid is assumed to have constant density. Therefore the rates of reactions involving these phases do not contain any concentration terms for the (one) species in the phase, since the concentration is always the same.

See phase for descriptions of the parameters.

get_yaml(out)#

class cantera.cti2yaml.surface_reaction(equation, kf, id='', order='', beta=None, options=(), rate_coeff_type='')#

Bases: reaction

A heterogeneous chemical reaction with pressure-independent rate coefficient and mass-action kinetics.

Parameters:

equation – A string specifying the chemical equation.
kf – The rate coefficient for the forward direction. If a sequence of three numbers is given, these will be interpreted as [A, b, E] in the modified Arrhenius function.
id – An optional identification string.
beta – Charge transfer coefficient: A number between 0 and 1 which, for a charge transfer reaction, determines how much of the electric potential difference between two phases is applied to the activation energy of the fwd reaction. The remainder is applied to the reverse reaction.
options – Processing options, as described in Options.

get_yaml(out)#

class cantera.cti2yaml.table(moleFraction=([], ''), enthalpy=([], ''), entropy=([], ''))#

Bases: object

User provided thermo table for BinarySolutionTabulatedThermo

Parameters:

moleFraction – The mole fraction of the tabulated species. Required parameter.
enthalpy – The enthalpy of the tabulated species. Required parameter.
entropy – The entropy of the tabulated species. Required parameter.

class cantera.cti2yaml.thermo#

Bases: object

Base class for species thermodynamic properties.

get_yaml(out)#

classmethod to_yaml(representer, node)#

class cantera.cti2yaml.three_body_reaction(equation, kf, efficiencies='', id='', options=())#

Bases: reaction

A three-body reaction.

Parameters:

equation – A string specifying the chemical equation. The reaction can be written in either the association or dissociation directions, and may be reversible or irreversible.
kf – The rate coefficient for the forward direction. If a sequence of three numbers is given, these will be interpreted as [A, b, E] in the modified Arrhenius function.
efficiencies – A string specifying the third-body collision efficiencies. The efficiencies for unspecified species are set to 1.0.
id – An optional identification string.
options – Processing options, as described in Options.

get_yaml(out)#

cantera.cti2yaml.units(length='', quantity='', mass='', time='', act_energy='', energy='', pressure='')#

Set the default units.

Parameters:

length – The default units for length. Default: 'm'
mass – The default units for mass. Default: 'kg'
quantity – The default units to specify number of molecules. Default: 'kmol'
time – The default units for time. Default: 's'
energy – The default units for energies. Default: 'J'
act_energy – The default units for activation energies. Default: 'K'
pressure – The default units for pressure. Default: 'Pa'

cantera.cti2yaml.validate(species='yes', reactions='yes')#