GreenPolyProducts/cantera
5
0
Fork 0
mirror of https://github.com/Cantera/cantera.git synced 2025-02-25 18:55:29 -06:00
Code Issues Packages Projects Releases Wiki Activity

yaml2ck: Check if third body is in species list

Browse Source 
Does not write the third body efficiencies for species that are not in the solution's species list
Fixed #1683
This commit is contained in:
Cory Kinney 2024-05-16 13:31:07 -04:00 committed by Ray Speth
parent 06b3500a31
commit f8fdb8e508
1 changed files with 5 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
interfaces/cython/cantera/yaml2ck.py
View File

@ -336,7 +336,7 @@ def build_thermodynamics_text(
) )
def build_reactions_text(reactions: Iterable[ct.Reaction]): def build_reactions_text(reactions: Iterable[ct.Reaction], species: Iterable[ct.Species]):
""" """
Create the reaction definition section of this file. Create the reaction definition section of this file.
@ -346,6 +346,8 @@ def build_reactions_text(reactions: Iterable[ct.Reaction]):
.. versionadded:: 3.0 .. versionadded:: 3.0
""" """
species_names = [spec.name for spec in species]
# Note: Cantera converts explicit reverse rate coefficients given by the ``REV`` # Note: Cantera converts explicit reverse rate coefficients given by the ``REV``
# keyword into two independent irreversible reactions. Therefore, there's no need to # keyword into two independent irreversible reactions. Therefore, there's no need to
# handle the ``REV`` keyword in this function. # handle the ``REV`` keyword in this function.
@ -478,6 +480,7 @@ def build_reactions_text(reactions: Iterable[ct.Reaction]):
" ".join( " ".join(
f"{spec}/{value:.3E}/" f"{spec}/{value:.3E}/"
for spec, value in reac.third_body.efficiencies.items() for spec, value in reac.third_body.efficiencies.items()
if spec in species_names
) )
) )
@ -701,7 +704,7 @@ def convert(
# TODO: Handle phases without reactions # TODO: Handle phases without reactions
all_reactions = solution.reactions() all_reactions = solution.reactions()
mechanism_text.append(build_reactions_text(all_reactions)) mechanism_text.append(build_reactions_text(all_reactions, all_species))
if transport_path is None and transport_exists: if transport_path is None and transport_exists:
mechanism_text.append(build_transport_text(all_species, separate_file=False)) mechanism_text.append(build_transport_text(all_species, separate_file=False))