Chemkin to YAML conversion#

For documentation and tutorial, refer to the Converting Chemkin-format files pages.

Module-level documentation#

ck2yaml.py: Convert Chemkin-format mechanisms to Cantera YAML input files

Usage:
ck2yaml [–input=<filename>]

[–thermo=<filename>] [–transport=<filename>] [–surface=<filename>] [–name=<name>] [–extra=<filename>] [–output=<filename>] [–single-intermediate-temperature] [–permissive] [–quiet] [–no-validate] [-d | –debug]

Example:

ck2yaml –input=chem.inp –thermo=therm.dat –transport=tran.dat

If the output file name is not given, an output file with the same name as the input file, with the extension changed to ‘.yaml’.

An input file containing only species definitions (which can be referenced from phase definitions in other input files) can be created by specifying only a thermo file.

For the case of a surface mechanism, the gas phase input file should be specified as ‘input’ and the surface phase input file should be specified as ‘surface’.

The ‘–single-intermediate-temperature’ option should be used with thermo data where only a single break temperature is used and the last value in the first line of each species thermo entry is the molecular weight instead.

The ‘–permissive’ option allows certain recoverable parsing errors (such as duplicate transport data) to be ignored. The ‘–name=<name>’ option is used to override default phase names (that is, ‘gas’).

The ‘–extra=<filename>’ option takes a YAML file as input. This option can be used to add to the file description, or to define custom fields that are included in the YAML output.

class cantera.ck2yaml.Arrhenius(A=0.0, b=0.0, Ea=0.0, *, parser)#

Bases: object

Represent a modified Arrhenius rate.

Parameters:

  • A – The pre-exponential factor, given as a tuple consisting of a floating point value and a units string

  • b – The temperature exponent

  • Ea – The activation energy, given as a tuple consisting of a floating point value and a units string

as_yaml(extra=())#
class cantera.ck2yaml.Chebyshev(coeffs, *, Tmin, Tmax, Pmin, Pmax, quantity_units, **kwargs)#

Bases: KineticsModel

A rate calculated in terms of a bivariate Chebyshev polynomial. See https://cantera.org/science/kinetics.html#chebyshev-reaction-rate-expressions

Parameters:

  • coeffs – Matrix of Chebyshev coefficients, dimension N_T by N_P

  • Tmin – Minimum temperature for which the parameterization is valid

  • Tmax – Maximum temperature for which the parameterization is valid

  • Pmin – Minimum pressure for which the parameterization is valid, given as a (value, units) tuple

  • Pmax – Maximum pressure for which the parameterization is valid, given as a (value, units) tuple

  • quantity_units – Quantity units for the rate constant

pressure_dependent = True#
reduce(output)#

Assign data from this object to the YAML mapping output

class cantera.ck2yaml.ChemicallyActivated(low_rate=None, F=None, **kwargs)#

Bases: ThreeBody

A rate for a chemically-activated reaction. See https://cantera.org/science/kinetics.html#chemically-activated-reactions

Parameters:

  • low_rate – The Arrhenius kinetics at the low-pressure limit

  • high_rate – The Arrhenius kinetics at the high-pressure limit

  • efficiencies – A mapping of species names to collider efficiencies

  • F – Falloff function parameterization

reaction_string_suffix(species)#

Suffix for reactant and product strings, used for pressure-dependent reactions

reduce(output)#

Assign data from this object to the YAML mapping output

class cantera.ck2yaml.ElementaryRate(rate, **kwargs)#

Bases: KineticsModel

A reaction rate described by a single Arrhenius expression. See https://cantera.org/science/kinetics.html#reactions-with-a-pressure-independent-rate

Parameters:

rate – The Arrhenius expression describing this reaction rate.

pressure_dependent = False#
reduce(output)#

Assign data from this object to the YAML mapping output

class cantera.ck2yaml.Falloff(low_rate=None, F=None, **kwargs)#

Bases: ThreeBody

A rate for a pressure-dependent falloff reaction. See https://cantera.org/science/kinetics.html#falloff-reactions

Parameters:

  • low_rate – The Arrhenius kinetics at the low-pressure limit

  • high_rate – The Arrhenius kinetics at the high-pressure limit

  • efficiencies – A mapping of species names to collider efficiencies

  • F – Falloff function parameterization

reaction_string_suffix(species)#

Suffix for reactant and product strings, used for pressure-dependent reactions

reduce(output)#

Assign data from this object to the YAML mapping output

cantera.ck2yaml.FlowList(*args, **kwargs)#
cantera.ck2yaml.FlowMap(*args, **kwargs)#
exception cantera.ck2yaml.InputError(message, *args, **kwargs)#

Bases: Exception

An exception class for exceptional behavior involving Chemkin-format mechanism files. Pass a string describing the circumstances that caused the exceptional behavior.

class cantera.ck2yaml.KineticsModel#

Bases: object

A base class for kinetics models

pressure_dependent = None#
reaction_string_suffix(species)#

Suffix for reactant and product strings, used for pressure-dependent reactions

reduce(output)#

Assign data from this object to the YAML mapping output

class cantera.ck2yaml.Nasa7(*, Tmin, Tmax, Tmid, low_coeffs, high_coeffs, note='')#

Bases: object

Thermodynamic data parameterized as two seven-coefficient NASA polynomials. See https://cantera.org/science/species-thermo.html#the-nasa-7-coefficient-polynomial-parameterization

classmethod to_yaml(representer, node)#
class cantera.ck2yaml.Nasa9(*, data, note='')#

Bases: object

Thermodynamic data parameterized as any number of nine-coefficient NASA polynomials. See https://cantera.org/science/species-thermo.html#the-nasa-9-coefficient-polynomial-parameterization

Parameters:

data – List of polynomials, where each polynomial is written as ` [(T_low, T_high), [a_0, a_1, ..., a_8]] `

classmethod to_yaml(representer, node)#
class cantera.ck2yaml.PDepArrhenius(*, pressures, pressure_units, arrhenius, **kwargs)#

Bases: KineticsModel

A rate calculated by interpolating between Arrhenius expressions at various pressures. See https://cantera.org/science/kinetics.html#pressure-dependent-arrhenius-rate-expressions-p-log

Parameters:

  • pressures – A list of pressures at which Arrhenius expressions are given.

  • pressure_units – A string indicating the units used for the pressures

  • arrhenius – A list of Arrhenius objects at each given pressure

pressure_dependent = True#
reduce(output)#

Assign data from this object to the YAML mapping output

class cantera.ck2yaml.Parser#

Bases: object

add_element(element_string)#
static convert_mech(input_file, thermo_file=None, transport_file=None, surface_file=None, phase_name='gas', extra_file=None, out_name=None, single_intermediate_temperature=False, quiet=False, permissive=None)#
static get_rate_constant_units(length_dims, length_units, quantity_dims, quantity_units, time_dims=1, time_units='s')#
load_chemkin_file(path, skip_undeclared_species=True, surface=False)#

Load a Chemkin-format input file from path on disk.

load_extra_file(path)#

Load YAML-formatted entries from path on disk.

static parse_composition(elements, nElements, width)#

Parse the elemental composition from a 7 or 9 coefficient NASA polynomial entry.

parse_transport_data(lines, filename, line_offset)#

Parse the Chemkin-format transport data in lines (a list of strings) and add that transport data to the previously-loaded species.

read_NASA7_entry(lines, TintDefault, comments)#

Read a thermodynamics entry for one species in a Chemkin-format file (consisting of two 7-coefficient NASA polynomials). Returns the label of the species, the thermodynamics model as a Nasa7 object, and the elemental composition of the species.

For more details on this format, see Debugging common errors in CK files.

read_NASA9_entry(entry, comments)#

Read a thermodynamics entry for one species given as one or more 9-coefficient NASA polynomials, written in the format described in Appendix A of NASA Reference Publication 1311 (McBride and Gordon, 1996). Returns the label of the species, the thermodynamics model as a Nasa9 object, and the elemental composition of the species

read_kinetics_entry(entry, surface)#

Read a kinetics entry for a single reaction as loaded from a Chemkin-format file. Returns a Reaction object with the reaction and its associated kinetics.

setup_kinetics()#
show_duplicate_reactions(error_message)#
warn(message)#
write_yaml(name='gas', out_name='mech.yaml')#
class cantera.ck2yaml.Reaction(parser, index=-1, reactants=None, products=None, kinetics=None, reversible=True, duplicate=False, forward_orders=None, third_body=None)#

Bases: object

Parameters:

  • index – A unique nonnegative integer index

  • reactants – A list of (stoichiometry, species name) tuples

  • products – A list of (stoichiometry, species name) tuples

  • kinetics – A KineticsModel instance which describes the rate constant

  • reversible – Boolean indicating whether the reaction is reversible

  • duplicate – Boolean indicating whether the reaction is a known (permitted) duplicate

  • forward_orders – A dictionary specifying a non-default reaction order (value) for each specified species (key)

  • third_body – A string name used for the third-body species written in pressure-dependent reaction types (usually “M”)

classmethod to_yaml(representer, node)#
class cantera.ck2yaml.Species(label, sites=None)#

Bases: object

classmethod to_yaml(representer, node)#
class cantera.ck2yaml.Sri(*, A, B, C, D=None, E=None)#

Bases: object

The SRI falloff function, described with either 3 or 5 parameters. See https://cantera.org/science/kinetics.html#the-sri-falloff-function

reduce(output)#
class cantera.ck2yaml.Surface(name, site_density)#

Bases: object

class cantera.ck2yaml.SurfaceRate(*, rate, coverages, is_sticking, motz_wise, **kwargs)#

Bases: KineticsModel

An Arrhenius-like reaction occurring on a surface See https://cantera.org/science/kinetics.html#surface-reactions

Parameters:

  • rate – The Arrhenius expression describing this reaction rate.

  • coverages – A list of tuples where each tuple specifies the coverage dependencies for a species, in the form (species_name, a_k, m_k, E_k)

  • is_sticking – True if the Arrhenius expression is a parameterization of a sticking coefficient, rather than the rate constant itself.

  • motz_wise – True if the sticking coefficient should be translated into a rate coefficient using the correction factor developed by Motz & Wise for reactions with high (near-unity) sticking coefficients

pressure_dependent = False#
reduce(output)#

Assign data from this object to the YAML mapping output

class cantera.ck2yaml.ThreeBody(high_rate=None, efficiencies=None, **kwargs)#

Bases: KineticsModel

A rate calculated for a reaction which includes a third-body collider. See https://cantera.org/science/kinetics.html#three-body-reactions

Parameters:

  • high_rate – The Arrhenius kinetics (high-pressure limit)

  • efficiencies – A mapping of species names to collider efficiencies

pressure_dependent = True#
reaction_string_suffix(species)#

Suffix for reactant and product strings, used for pressure-dependent reactions

reduce(output)#

Assign data from this object to the YAML mapping output

class cantera.ck2yaml.TransportData(parser, label, geometry, well_depth, collision_diameter, dipole_moment, polarizability, z_rot, note='')#

Bases: object

geometry_flags = ['atom', 'linear', 'nonlinear']#
classmethod to_yaml(representer, node)#
class cantera.ck2yaml.Troe(A=0.0, T3=0.0, T1=0.0, T2=None)#

Bases: object

The Troe falloff function, described with either 3 or 4 parameters. See https://cantera.org/science/kinetics.html#the-troe-falloff-function

reduce(output)#
cantera.ck2yaml.compatible_quantities(quantity_basis, units)#
cantera.ck2yaml.contains(seq, value)#
cantera.ck2yaml.convert_mech(input_file, thermo_file=None, transport_file=None, surface_file=None, phase_name='gas', extra_file=None, out_name=None, single_intermediate_temperature=False, quiet=False, permissive=None)#
cantera.ck2yaml.float2string(data)#
cantera.ck2yaml.fortFloat(s)#

Convert a string representation of a floating point value to a float, allowing for some of the peculiarities of allowable Fortran representations.

cantera.ck2yaml.get_index(seq, value)#

Find the first location in seq which contains a case-insensitive, whitespace-insensitive match for value. Returns None if no match is found.

cantera.ck2yaml.main(argv)#
cantera.ck2yaml.represent_float(self, data)#
cantera.ck2yaml.script_entry_point()#
cantera.ck2yaml.strip_nonascii(s)#