pmutt.io.chemkin.write_EA

pmutt.io.chemkin.write_EA(reactions, conditions, write_gas_phase=False, filename=None, act_method_name='get_EoRT_act', ads_act_method='get_HoRT_act', float_format=' .2E', species_delimiter='+', reaction_delimiter='<=>', stoich_format='.0f', newline='\n', column_delimiter='  ')

Writes the EAs.inp or EAg.inp file for Chemkin

Parameters:

  • reactions (list of ChemkinReaction objects) – Reactions to write

  • conditions (list of dicts) – Conditions to evaluate each reaction. The key of the dictionaries should be a relevant quantity to evaluate the reaction (e.g. T, P)

  • write_gas_phase (bool, optional) – If True, only gas phase reactions are written (including adsorption). If False, only surface phase reactions are written. Default is False

  • filename (str, optional) – Filename for the EAs.inp file. If not specified, returns EAs file as str

  • method_name (str, optional) –

    Method to use to calculate values. Typical values are:

    • ’get_EoRT_act’ (default)

    • ’get_HoRT_act’

    • ’get_GoRT_act’

  • ads_act_method (str, optional) – Name of method to use to calculate activation function of adsorption reactions. Default is ‘get_HoRT_act’.

  • float_format (float, optional) – Format to write numbers. Default is ‘ .2E’ (scientific notation rounded to 2 decimal places with a preceding space if the value is positive)

  • stoich_format (float, optional) – Format to write stoichiometric numbers. Default is ‘.0f’ (integer)

  • newline (str, optional) – Newline character to use. Default is the Linux newline character

  • column_delimiter (str, optional) – Delimiter for columns. Default is ‘ ‘

Returns:

lines_out – EA.inp lines as a string if filename is None

Return type:

str