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Fix Reaction ct conversions
1 parent e10990d commit 996df3d

1 file changed

Lines changed: 22 additions & 14 deletions

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rmgpy/reaction.py

Lines changed: 22 additions & 14 deletions
Original file line numberDiff line numberDiff line change
@@ -347,43 +347,53 @@ def to_cantera(self, species_list=None, use_chemkin_identifier=False):
347347
ct_reaction = ct.Reaction(reactants=ct_reactants, products=ct_products, rate=ct.ChebyshevRate())
348348

349349
elif isinstance(self.kinetics, ThirdBody):
350-
if ct_collider is not None:
351-
ct_reaction = ct.ThreeBodyReaction(reactants=ct_reactants, products=ct_products, third_body=ct_collider)
350+
if ct_collider:
351+
ct_reaction = ct.Reaction(reactants=ct_reactants,
352+
products=ct_products,
353+
third_body=ct_collider,
354+
rate=ct.ArrheniusRate(),
355+
)
352356
else:
353-
ct_reaction = ct.ThreeBodyReaction(reactants=ct_reactants, products=ct_products)
357+
ct_reaction = ct.Reaction(reactants=ct_reactants,
358+
products=ct_products,
359+
third_body="M",
360+
rate=ct.ArrheniusRate(),
361+
)
354362

355363
elif isinstance(self.kinetics, Troe):
356-
if ct_collider is not None:
357-
ct_reaction = ct.FalloffReaction(
364+
if ct_collider:
365+
ct_reaction = ct.Reaction(
358366
reactants=ct_reactants,
359367
products=ct_products,
360-
tbody=ct_collider,
368+
third_body=ct_collider,
361369
rate=ct.TroeRate()
362370
)
363371
else:
364-
ct_reaction = ct.FalloffReaction(
372+
ct_reaction = ct.Reaction(
365373
reactants=ct_reactants,
366374
products=ct_products,
375+
third_body="M",
367376
rate=ct.TroeRate()
368377
)
369378

370379
elif isinstance(self.kinetics, Lindemann):
371-
if ct_collider is not None:
372-
ct_reaction = ct.FalloffReaction(
380+
if ct_collider:
381+
ct_reaction = ct.Reaction(
373382
reactants=ct_reactants,
374383
products=ct_products,
375-
tbody=ct_collider,
384+
third_body=ct_collider,
376385
rate=ct.LindemannRate()
377386
)
378387
else:
379-
ct_reaction = ct.FalloffReaction(
388+
ct_reaction = ct.Reaction(
380389
reactants=ct_reactants,
381390
products=ct_products,
391+
third_body="M",
382392
rate=ct.LindemannRate()
383393
)
384394

385395
elif isinstance(self.kinetics, SurfaceArrhenius):
386-
ct_reaction = ct.InterfaceReaction(
396+
ct_reaction = ct.Reaction(
387397
reactants=ct_reactants,
388398
products=ct_products,
389399
rate=ct.InterfaceArrheniusRate()
@@ -417,8 +427,6 @@ def to_cantera(self, species_list=None, use_chemkin_identifier=False):
417427

418428
return ct_reaction
419429

420-
421-
422430
def get_url(self):
423431
"""
424432
Get a URL to search for this reaction in the rmg website.

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