Chemkin to YAML conversion#

See also

For documentation of the command line interface, see the ck2yaml section. For a tutorial, refer to the Converting Chemkin Format Files page.

Module-level documentation#

Convert Chemkin-format mechanism 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 uses arguments that correspond to options of the command line interface.

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 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 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 Arrhenius Rate Expressions.

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.ErrorFormatter(fmt=None, datefmt=None, style='%', validate=True, *, defaults=None)#

Bases: Formatter

Initialize the formatter with specified format strings.

Initialize the formatter either with the specified format string, or a default as described above. Allow for specialized date formatting with the optional datefmt argument. If datefmt is omitted, you get an ISO8601-like (or RFC 3339-like) format.

Use a style parameter of ‘%’, ‘{’ or ‘$’ to specify that you want to use one of %-formatting, str.format() ({}) formatting or string.Template formatting in your format string.

Changed in version 3.2: Added the style parameter.

format(record: LogRecord)#

Format the specified record as text.

The record’s attribute dictionary is used as the operand to a string formatting operation which yields the returned string. Before formatting the dictionary, a couple of preparatory steps are carried out. The message attribute of the record is computed using LogRecord.getMessage(). If the formatting string uses the time (as determined by a call to usesTime(), formatTime() is called to format the event time. If there is exception information, it is formatted using formatException() and appended to the message.

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

Bases: ThreeBody

A rate for a pressure-dependent falloff reaction. See 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)#

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 The NASA 7-Coefficient Polynomial Parameterization.

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

Bases: object

Thermodynamic data parameterized as any number of nine-coefficient NASA polynomials. See 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 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

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, verbose=False, exit_on_error=False)#
entry(where='entry', kind='Error')#
static get_rate_constant_units(length_dims, length_units, quantity_dims, quantity_units, time_dims=1, time_units='s')#
load_chemkin_file(path, surface=False)#

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

load_data_file(path: str, load_method: Callable, kind: str, **kwargs)#
load_extra_file(path)#

Load YAML-formatted entries from path on disk.

load_transport_file(path)#
static parse_composition(elements, nElements, width)#

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

parse_elements_section(lines)#

Parse the ELEMENTS section of a Chemkin-format input file

Parameters:

lines – A list of (line number, section name, line content, comment) tuples

parse_nasa7_section(lines)#

Parse a THERMO section containing species defined using the 7-coefficient NASA polynomial format.

Parameters:

lines – A list of (line number, section name, line content, comment) tuples

parse_nasa9_section(lines)#

Parse a THERMO section containing species defined using the 9-coefficient NASA polynomial format.

Parameters:

lines – A list of (line number, section name, line content, comment) tuples

parse_reactions_section(lines, surface)#

Parse the REACTIONS section of a Chemkin-formatted input file.

Parameters:

  • lines – A list of (line number, section name, line content, comment) tuples

  • surface – Boolean indicating whether this is a surface reaction mechanism

parse_site_section(lines)#

Parse the SITE (surface species) section of a Chemkin-format input file

Parameters:

lines – A list of (line number, section name, line content, comment) tuples

parse_species_section(lines)#

Parse the SPECIES section of a Chemkin-format input file

Parameters:

lines – A list of (line number, section name, line content, comment) tuples

parse_transport_section(lines)#

Parse Chemkin-format transport data in lines and add that transport data to the previously-loaded species.

Parameters:

lines – A list of (line number, section name, line content, comment) tuples

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.

show_duplicate_reactions(error_message)#
write_yaml(name='gas', out_name='mech.yaml')#
class cantera.ck2yaml.ParserLogger(parser)#

Bases: Handler

Initializes the instance - basically setting the formatter to None and the filter list to empty.

emit(record: LogRecord)#

Do whatever it takes to actually log the specified logging record.

This version is intended to be implemented by subclasses and so raises a NotImplementedError.

class cantera.ck2yaml.Reaction(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 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 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 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 The Troe Falloff Function.

reduce(output)#
cantera.ck2yaml.compatible_quantities(quantity_basis, units)#
cantera.ck2yaml.contains(seq, value)#
cantera.ck2yaml.convert(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, verbose=False)#
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, verbose=False)#

Deprecated since version 3.0: To be removed after Cantera 3.1; renamed to convert().

cantera.ck2yaml.create_argparser()#
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=None)#

Parse command line arguments and pass them to Parser.convert_mech.

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