9.8. Convert FAME to CanTherm Input File

This module is utilized to convert FAME file types (used in RMG-Java) to CanTherm objects (used in RMG-Py) for pressure dependent calculations.

FAME is an early version of the pdep code in CanTherm written in Fortran and used by RMG-Java. This script enables importing FAME input files into CanTherm. Note that it is mostly designed to load the FAME input files generated automatically by RMG-Java, and may not load hand-crafted FAME input files. If you specify a moleculeDict, then this script will use it to associate the species with their structures.

python convertFAME.py fame_object

where fame_object is the FAME file used to be converted into the CanTherm object.

Some additional options involve adding an RMG dictionary to process with the file. The syntax for this is

python convertFAME.py -d RMG_dictionary.txt fame_object

where RMG_dictionary.txt is the dictionary to process with the file.

A max energy cuttoff is also possible when converting the file formats.

python convertFAME.py -d RMG_dictionary.txt -x value units value units fame_object

where value represents the max energy amount and units represents its units