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
loadChemkinFile() Load a reaction mechanism from a Chemkin file
loadSpeciesDictionary() Load a species dictionary from a file
loadTransportFile() Load a Chemkin transport properties file
readKineticsEntry() Read a single reaction entry from a Chemkin file
readReactionComments() Read the comments associated with a reaction entry
readReactionsBlock() Read the reactions block of a Chemkin file
readThermoEntry() Read a single thermodynamics entry from a Chemkin file
removeCommentFromLine() Remove comment text from a line of a Chemkin file or species dictionary

Writing Chemkin files

Function Description
saveChemkinFile() Save a reaction mechanism to a Chemkin file
saveSpeciesDictionary() Save a species dictionary to a file
saveTransportFile() Save a Chemkin transport properties file
saveHTMLFile() Save an HTML file representing a Chemkin mechanism
saveJavaKineticsLibrary() Save a mechanism to a (Chemkin-like) kinetics library for RMG-Java
getSpeciesIdentifier() Return the Chemkin-valid identifier for a given species
markDuplicateReactions() Find and mark all duplicate reactions in a mechanism
writeKineticsEntry() Write a single reaction entry to a Chemkin file
writeThermoEntry() Write a single thermodynamics entry to a Chemkin file


Exception Description
ChemkinError Raised when an error occurs while working with a Chemkin file