[yaml2ck] Fix #1415

Cantera · Dec 31, 2022 · 4f83023 · 4f83023
1 parent 2ce92ea
commit 4f83023
Show file tree

Hide file tree

Showing 3 changed files with 14 additions and 3 deletions.
diff --git a/interfaces/cython/cantera/yaml2ck.py b/interfaces/cython/cantera/yaml2ck.py
@@ -472,7 +472,8 @@ def build_reactions_text(reactions: Iterable[ct.Reaction]):
         else:
             raise ValueError(f"Unknown reaction type: '{reac.reaction_type}'")
 
-        if reac.third_body is not None:
+        third = reac.third_body
+        if third is not None and third.name == "M" and len(third.efficiencies):
             reaction_lines.append(
                 " ".join(
                     f"{spec}/{value:.3E}/"

diff --git a/test/data/explicit-third-bodies.yaml b/test/data/explicit-third-bodies.yaml
@@ -79,6 +79,9 @@ reactions:
   type: three-body
   rate-constant: {A: 3.0e+13, b: -2.0, Ea: 1900.0 cal/mol}
   duplicate: true
+- equation: R1A + R1B + R2 <=> P1 + H + R2
+  rate-constant: {A: 3.0e+13, b: -2.0, Ea: 1900.0 cal/mol}
+  duplicate: true
 - equation: R1A + R1B (+ M) <=> P1 + H (+ M)
   type: falloff
   high-P-rate-constant: {A: 1.0e+15, b: -2.0, Ea: 1000.0 cal/mol}

diff --git a/test/python/test_convert.py b/test/python/test_convert.py
@@ -559,7 +559,7 @@ def convert(
         thermo: str | Path | None = None,
         transport: str | Path | None = None,
         permissive: bool = False,
-    ) -> None:
+    ) -> str:
         if mech is not None:
             mech, thermo, transport = self._convert_to_ck(
                 input_file,
@@ -578,6 +578,7 @@ def convert(
             quiet=True,
             permissive=permissive,
         )
+        return mech
 
     def check_conversion(self, basename, cls=ct.Solution, **kwargs):
         # The round-trip YAML->CK->YAML will always have the single phase name 'gas'
@@ -689,7 +690,13 @@ def test_phase_id(self):
 
     def test_third_body_reactions(self):
         input_file = self.test_data_path / "explicit-third-bodies.yaml"
-        self.convert(input_file)
+        mech = self.convert(input_file)
+        with open(mech) as fid:
+            lines = fid.readlines()
+        for i, line in enumerate(lines):
+            if line.startswith("R1A + R1B"):
+                next = lines[i + 1]
+                assert next.startswith("LOW") or next.strip() == "DUPLICATE"
         ck_phase, yaml_phase = self.check_conversion(input_file)
         self.check_kinetics(
             ck_phase, yaml_phase, [300, 800, 1450, 2800], [5e3, 1e5, 2e6]