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yaml2ck: Check if third body is in species list #1696

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merged 2 commits into from
Jun 3, 2024
+33 −2
Merged

yaml2ck: Check if third body is in species list #1696

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d9a69d0
yaml2ck: Check if third body is in species list
corykinney May 16, 2024
39816e4
yaml2ck: Implement undeclared third body test
corykinney Jun 3, 2024
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7 changes: 5 additions & 2 deletions interfaces/cython/cantera/yaml2ck.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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.

Expand All @@ -346,6 +346,8 @@ def build_reactions_text(reactions: Iterable[ct.Reaction]):
.. versionadded:: 3.0
"""

species_names = [spec.name for spec in species]

# Note: Cantera converts explicit reverse rate coefficients given by the ``REV``
# keyword into two independent irreversible reactions. Therefore, there's no need to
# handle the ``REV`` keyword in this function.
Expand Down Expand Up @@ -478,6 +480,7 @@ def build_reactions_text(reactions: Iterable[ct.Reaction]):
" ".join(
f"{spec}/{value:.3E}/"
for spec, value in reac.third_body.efficiencies.items()
if spec in species_names
)
)

Expand Down Expand Up @@ -701,7 +704,7 @@ def convert(

# TODO: Handle phases without 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:
mechanism_text.append(build_transport_text(all_species, separate_file=False))
Expand Down
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