pmutt.io.chemkin.write_surf

pmutt.io.chemkin.write_surf(reactions, sden_operation='min', filename=None, T=298.15, species_delimiter='+', reaction_delimiter='=', act_method_name='get_E_act', ads_act_method='get_H_act', act_unit='kcal/mol', float_format=' .3E', stoich_format='.0f', newline='\n', column_delimiter='  ', use_mw_correction=True, **kwargs)

Writes the surf.inp Chemkin file

Parameters:

  • reactions (A Reaction object containing) – Chemkin reactions to write in surf.inp file. Purely gas-phase reactions will be ignored

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

  • T (float, optional) – Temperature to calculate activation energy. Default is 298.15 K

  • species_delimiter (str, optional) – Delimiter to separate species when writing reactions. Default is ‘+’

  • reaction_delimiter (str, optional) – Delimiter to separate reaction sides. Default is ‘=’

  • act_method_name (str, optional) – Name of method to use to calculate activation function of surface reactions. Default is ‘get_E_act’.

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

  • act_unit (str, optional) – Units to calculate activation energy. Default is ‘kcal/mol’

  • float_format (str, optional) – String format to print floating numbers. Default is ‘ .3E’ (i.e. scientific notation rounded to 3 decimal places with a leading space for positive numbers)

  • stoich_format (str, optional) – String format to print stoichiometric coefficients. Default is ‘.0f’ (i.e. integers)

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

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

  • use_mw_correction (bool, optional) – If True, uses the Motz-Wise corrections. Default is True

  • kwargs (keyword arguments) – Parameters needed to calculate activation energy and preexponential factor

Returns:

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

Return type:

str