6. Parsing Output Files

6.1. Thermodynamic and High-pressure Limit Kinetics Calculations

The syntax of CanTherm output files closely mirrors that of the input files. For each thermo() function in the input file, there will be a corresponding thermo() function in the output file containing the computed thermodynamic model. Similarly, For each kinetics() function in the input file, there will be a corresponding kinetics() function in the output file containing the computed kinetics model.

6.2. Pressure-Dependent Calculations

The output file contains the entire contents of the input file. In addition, the output file contains a block of pdepreaction() calls. The parameters of each pdepreaction() block match those of the reaction() block from the input file, except that no transition state data is given and the kinetics are by definition pressure-dependent.

A pdepreaction() item is printed for each reaction pathway possible in the network. Each reaction is reversible. Reactions in the opposite direction are provided as commented out, so a user can choose to use them if she/he desires.

6.3. Chemkin Output File

In addition to the output.py which contains the thermodynamic, kinetic, and pressure dependent results from a cantherm run, a Chemkin input file, chem.inp is also returned. This file contains species and their thermodynamic parameters for each species that has the thermo() in the input file. The file also contains kinetics, both pressure dependent and high pressure limit, which have the kinetics() or pressureDependence() module called.

For the output file to function, all the names of species should be in valid chemkin format. The butanol and ethyl examples both show how to obtain a valid chemkin file.

The chem.inp file can be used in Chemkin software package or converted to a Cantera input file for use in Cantera software.

6.4. Log File

A log file containing similar information to that displayed on the console during CanTherm execution is also automatically saved. This file has the name cantherm.log and is found in the same directory as the output file. The log file accepts logging messages at an equal or greater level of detail than the console; thus, it is often useful (and recommended) to examine both if something unexpected has occurred.

The examples/cantherm directory contains both CanTherm input files and the resulting output files.

6.5. Species Dictionary

Any species that had the thermo() method called and had the structure defined in the cantherm input file will also have an RMG style adjacency list representation in species_dictionary.txt. This allows the user to input the corresponding thermo and kinetics into RMG in various ways described in the RMG user guide.