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 the forward and reverse direction of every reaction involving isomers and reactant channels only. For reactions involving a product channel, there is only a pdepreaction() item for the direction in which the product channel is the product of the reaction. To use this output, you must either keep all of the reactions and treat them as irreversible, or discard the duplicate reverse directions and treat the remaining reactions as reversible. This decision is left to the end user.

6.3. 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.