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Determine if we need those @inbounds #57
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If those @inbounds are not necessary, we shall remove them to improve the readiness of the source code.
Lines 2 to 53 in 03e31ea
function wdot_func(reaction, T, C, S0, h_mole; get_qdot=false)
@inbounds _kf = @. @view(reaction.Arrhenius_coeffs[:, 1]) * exp(
@view(reaction.Arrhenius_coeffs[:, 2]) * log(T) -
@view(reaction.Arrhenius_coeffs[:, 3]) * (4184.0 / R / T),
)
for i in reaction.index_three_body
@inbounds _kf[i] *= dot(@view(reaction.efficiencies_coeffs[:, i]), C)
end
for (j, i) in enumerate(reaction.index_falloff)
@inbounds A0, b0, Ea0 = reaction.Arrhenius_0[j, :]
@inbounds k0 = A0 * exp(b0 * log(T) - Ea0 * 4184.0 / R / T)
@inbounds Pr =
k0 * dot(@view(reaction.efficiencies_coeffs[:, i]), C) / _kf[i]
lPr = log10(Pr)
_kf[i] *= (Pr / (1 + Pr))
# reference:
# http://web.mit.edu/2.62/cantera/doc/html/classCantera_1_1Troe4.html#a38aa787421d426dfd0a587fd6fc8108e
if reaction.index_falloff_Troe[j] > 0
k = reaction.index_falloff_Troe[j]
@inbounds F_cent =
(1 - reaction.Troe_[k, 1]) * exp(-T / reaction.Troe_[k, 4]) +
reaction.Troe_[k, 1] * exp(-T / reaction.Troe_[k, 2]) +
exp(-reaction.Troe_[k, 3] / T)
lF_cent = log10(F_cent)
_C = -0.4 - 0.67 * lF_cent
N = 0.75 - 1.27 * lF_cent
@inbounds f1 = (lPr + _C) / (N - 0.14 * (lPr + _C))
@inbounds _kf[i] *= exp(log(10.0) * lF_cent / (1 + f1^2))
end
end
@inbounds ΔS_R = reaction.vk' * S0 / R
@inbounds ΔH_RT = reaction.vk' * h_mole / (R * T)
@inbounds Keq =
@. exp(ΔS_R - ΔH_RT + log(one_atm / R / T) * reaction.vk_sum)
@inbounds _kr = @. _kf / Keq * reaction.is_reversible
for i = 1:reaction.n_reactions
@inbounds for j in reaction.i_reactant[i]
@inbounds _kf[i] *= C[j]^reaction.reactant_orders[j, i]
end
if reaction.is_reversible[i]
@inbounds for j in reaction.i_product[i]
@inbounds _kr[i] *= C[j]^reaction.product_stoich_coeffs[j, i]
end
end
end
Ideally, we could come up with a guideline on when we need explicitly to use the keyword, and when the compiler will automatically do the code optimization.
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