Export4Pele

Functions

create_individual_compounds_dataframe(fuel, ...)

Create DataFrame for individual compound properties.

create_mixture_dataframe(fuel, ...)

Create DataFrame for mixture properties.

export_pele(fuel[, path, units, ...])

Export fuel properties to input file for Pele simulations.

get_filename(fuel_name, liq_prop_model, ...)

Generate appropriate filename based on parameters.

get_git_info()

Get git commit hash and remote URL for file header.

main()

Main function to execute the export process.

vec_to_str(vec)

Convert a list or numpy array to a string representation.

Classes

UnitConverter(units)

Unit conversion factors for different unit systems used in Pele exports.
class Export4Pele.UnitConverter(units: str)

Bases: object

Unit conversion factors for different unit systems used in Pele exports.

Export4Pele.create_individual_compounds_dataframe(fuel, compound_names, converter)

Create DataFrame for individual compound properties.

Parameters:

  • fuel (FuelLib.Fuel) – Fuel object containing compound properties.

  • compound_names (list[str]) – List of compound names.

  • converter (UnitConverter) – Unit converter instance.

Returns:

DataFrame with compound properties.

Return type:

pd.DataFrame

Export4Pele.create_mixture_dataframe(fuel, export_mix_name, converter)

Create DataFrame for mixture properties.

Parameters:

  • fuel (FuelLib.Fuel) – Fuel object containing mixture properties.

  • export_mix_name (str or None) – Name for the exported mixture.

  • converter (UnitConverter) – Unit converter instance.

Returns:

DataFrame with mixture properties.

Return type:

pd.DataFrame

Export4Pele.export_pele(fuel, path='/home/runner/work/FuelLib/FuelLib/exportData', units='mks', dep_fuel_names=None, use_pp_keys=True, export_mix=False, export_mix_name=None, liq_prop_model='gcm', psat_antoine=True)

Export fuel properties to input file for Pele simulations.

Parameters:

  • fuel (fuel object) – An instance of the fuel class.

  • path (str, optional (default: FuelLib/exportData)) – Directory to save the input file.

  • units (str, optional (default: "mks")) – Units for the properties (“mks” for SI, “cgs” for CGS).

  • dep_fuel_names (list of str, optional (default: None)) – List or single fuel that each compound deposits to.

  • use_pp_keys (bool, optional) – Use the PelePhysics key for each compound (True or False). Default is False.

  • export_mix (bool, optional (default: False)) – Option to export mixture properties of the fuel (True or False).

  • export_mix_name (str, optional (default: None)) – Name the mixture if different than fuel_name.

  • liq_prop_model (str, optional (default: "gcm")) – Model for liquid properties. Options are “gcm” (default) or “mp”.

  • psat_antoine (bool, optional) – Use Antoine coefficients for vapor pressure in MP model (True or False). Default is True.

Returns:

None

Return type:

None

Raises:

  • ValueError – If input parameters are invalid

  • TypeError – If fuel object is not a FuelLib fuel instance

Export4Pele.get_filename(fuel_name, liq_prop_model, export_mix, path)

Generate appropriate filename based on parameters.

Parameters:

  • fuel_name (str) – Name of the fuel.

  • liq_prop_model (str) – Liquid property model (‘gcm’ or ‘mp’).

  • export_mix (bool) – Whether exporting mixture properties.

  • path (str) – Directory path for output file.

Returns:

Full path to output file.

Return type:

str

Export4Pele.get_git_info()

Get git commit hash and remote URL for file header.

Returns:

Tuple containing git commit hash and remote URL.

Return type:

tuple[str, str]

Export4Pele.main()

Main function to execute the export process.

Parameters:

  • --fuel_name (str) – Name of the fuel (mandatory).

  • --fuel_data_dir (str, optional) – Directory where fuel data files are located. Default is FuelLib/fuelData.

  • --fuel_decomp_name (str, optional) – Name of the decomposition file (optional). If not provided, defaults to fuel_name.

  • --units (str, optional) – Units for critical properties. Options are “mks” (default) or “cgs”.

  • --dep_fuel_names (str, optional) – Space-separated list with len(fuel.compounds) or single fuel that all compounds deposit. Default is fuel.compounds.

  • --use_pp_keys (bool, optional) – Use the PelePhysics key for each compound (True or False). Default is True.

  • --export_dir (str, optional) – Directory to export the properties. Default is “FuelLib/exportData”.

  • --export_mix (bool, optional) – Option to export mixture properties of the fuel (True or False). Default is False.

  • --export_mix_name (str, optional) – Name the mixture if different than fuel_name. Default is fuel_name.

  • --liq_prop_model (str, optional) – Model for liquid properties. Options are “gcm” (default) or “mp”.

  • --psat_antoine (bool, optional) – Use Antoine coefficients for vapor pressure in MP model (True or False). Default is True.

Raises:

FileNotFoundError – If required files for the specified fuel are not found.

Export4Pele.vec_to_str(vec)

Convert a list or numpy array to a string representation.

Parameters:

vec (list or pd.Series or pd.DataFrame) – List or numpy array to convert.

Returns:

String representation of the vector.

Return type:

str