diff --git a/rmgpy/reaction.py b/rmgpy/reaction.py index f3a1c13da9..6e845958a2 100644 --- a/rmgpy/reaction.py +++ b/rmgpy/reaction.py @@ -731,13 +731,23 @@ def get_equilibrium_constant(self, T, potential=0., type='Kc', surface_site_dens surface species, the `surface_site_density` is the assumed reference. For protons (H+), a reference concentration of 1000 mol/m^3 (1 mol/L) is assumed """ - cython.declare(dGrxn=cython.double, K=cython.double, C0=cython.double, P0=cython.double) - cython.declare(dN_gas=cython.int, dN_surf=cython.int, dGrxn=cython.double, K=cython.double, C0=cython.double, P0=cython.double) - cython.declare(number_of_gas_reactants=cython.int, number_of_gas_products=cython.int) - cython.declare(number_of_surface_reactants=cython.int, number_of_surface_products=cython.int) - cython.declare(dN_surf=cython.int, dN_gas=cython.int, sites=cython.int) - cython.declare(sigma_nu=cython.double) - cython.declare(rectant=Species, product=Species, spcs=Species) + cython.declare( + dGrxn=cython.double, + K=cython.double, + C0=cython.double, + P0=cython.double, + dN_gas=cython.int, + dN_surf=cython.int, + sites=cython.int, + number_of_gas_reactants=cython.int, + number_of_gas_products=cython.int, + number_of_surface_reactants=cython.int, + number_of_surface_products=cython.int, + sigma_nu=cython.double, + rectant=Species, + product=Species, + spcs=Species, + ) # Use free energy of reaction to calculate Ka dGrxn = self.get_free_energy_of_reaction(T, potential) K = np.exp(-dGrxn / constants.R / T)