Chemkin files (rmgpy.chemkin)

The rmgpy.chemkin module contains functions for reading and writing of Chemkin and Chemkin-like files.

Reading Chemkin files

Function

Description

load_chemkin_file()

Load a reaction mechanism from a Chemkin file

load_species_dictionary()

Load a species dictionary from a file

load_transport_file()

Load a Chemkin transport properties file

read_kinetics_entry()

Read a single reaction entry from a Chemkin file

read_reaction_comments()

Read the comments associated with a reaction entry

read_reactions_block()

Read the reactions block of a Chemkin file

read_thermo_entry()

Read a single thermodynamics entry from a Chemkin file

remove_comment_from_line()

Remove comment text from a line of a Chemkin file or species dictionary

Writing Chemkin files

Function

Description

save_chemkin_file()

Save a reaction mechanism to a Chemkin file

save_species_dictionary()

Save a species dictionary to a file

save_transport_file()

Save a Chemkin transport properties file

save_html_file()

Save an HTML file representing a Chemkin mechanism

save_java_kinetics_library()

Save a mechanism to a (Chemkin-like) kinetics library for RMG-Java

get_species_identifier()

Return the Chemkin-valid identifier for a given species

mark_duplicate_reactions()

Find and mark all duplicate reactions in a mechanism

write_kinetics_entry()

Write a single reaction entry to a Chemkin file

write_thermo_entry()

Write a single thermodynamics entry to a Chemkin file