Merge pull request #27 from ClapeyronThermo/vini/thermolangmuirmodel

Vini/thermolangmuirmodel

Project.toml

@@ -17,6 +17,12 @@ StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
 TableOperations = "ab02a1b2-a7df-11e8-156e-fb1833f50b87"
 Tables = "bd369af6-aec1-5ad0-b16a-f7cc5008161c"
 
+[weakdeps]
+DynamicQuantities = "06fc5a27-2a28-4c7c-a15d-362465fb6821"
+
+[extensions]
+LangmuirDynamicQuantitiesExt = "DynamicQuantities"
+
 [compat]
 BlackBoxOptim = "^0.6.2"
 CommonSolve = "0.2.4"
@@ -33,12 +39,6 @@ TableOperations = "1"
 Tables = "^1.8"
 julia = "1.9"
 
-[weakdeps]
-DynamicQuantities = "06fc5a27-2a28-4c7c-a15d-362465fb6821"
-
-[extensions]
-LangmuirDynamicQuantitiesExt = "DynamicQuantities"
-
 [extras]
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 

src/methods/isotherm_methods.jl

@@ -73,22 +73,22 @@ function sp_res(model, p, T)
     return sp_res_numerical(model, p, T)
 end
 
-function sp_res_numerical(model, p, T; solver = QuadGKJL(), abstol = 1e-6, reltol = 1e-6)
+function sp_res_numerical(model::IsothermModel, p, T; solver = QuadGKJL(), abstol = 1e-6, reltol = 1e-6)
     #For cases where the sp_res is not analytical, we use numerical integration
 
     #Part 1 integral
     ϵ = sqrt(eps(Base.promote_eltype(model, p, T)))
 
-    ∫₁ni_p⁻¹ = henry_coefficient(model, T)*ϵ
+    ∫₁ni_p⁻¹dp = henry_coefficient(model, T)*ϵ
 
     #Part 2 integral    
-    f(p) = loading(model, p, T)/p
+    f(p, T) = loading(model, p, T)/p
 
-    prob = IntegralProblem((u, p) -> f(u), (ϵ, p))
+    prob = IntegralProblem(IntegralFunction(f), (ϵ, p), T)
 
-    ∫₂ni_p⁻¹ = Integrals.solve(prob, solver; reltol = reltol, abstol = abstol).u
+    ∫₂ni_p⁻¹dp = Integrals.solve(prob, solver; reltol = reltol, abstol = abstol).u
 
-    π_i = ∫₁ni_p⁻¹ + ∫₂ni_p⁻¹
+    π_i = ∫₁ni_p⁻¹dp + ∫₂ni_p⁻¹dp
 
 return π_i