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mjohnson541ssun30
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don't check collision limit for reactions without kinetics
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test/database/databaseTest.py

Lines changed: 3 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -50,6 +50,7 @@
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from rmgpy.molecule.atomtype import ATOMTYPES
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from rmgpy.molecule.pathfinder import find_shortest_path
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from rmgpy.quantity import ScalarQuantity
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from rmgpy.kinetics.model import KineticsModel
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# allow asserts to 'fail' and then continue - this test file relies on a lot
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# of asserts in each test and we want them all to run
@@ -970,9 +971,10 @@ def kinetics_check_library_rates_are_reasonable(self, library):
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tst_limit = (kB * T) / h
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collision_limit = Na * np.pi * h_rad_diam**2 * np.sqrt(8 * kB * T / (np.pi * h_rad_mass / 2))
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for entry in library.entries.values():
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if entry.item.is_surface_reaction():
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if entry.item.is_surface_reaction() or isinstance(entry.data, KineticsModel):
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# Don't check surface reactions
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continue
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k = entry.data.get_rate_coefficient(T, P)
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rxn = entry.item
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if k < 0:

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