introduce getsites, inhabilitate static optimization, fix #171 + tests

src/models/SAFT/SAFTgammaMie/equations.jl

@@ -28,6 +28,8 @@ function p_scale(model::SAFTgammaMieModel,z=SA[1.0])
     return 1/val
 end
 
+getsites(model::SAFTgammaMieModel) = model.vrmodel.sites
+
 function a_res(model::SAFTgammaMieModel, V, T, z)
     _data = @f(data)
     dgc,X,vrdata = _data

src/models/SAFT/association.jl

@@ -179,7 +179,8 @@ function dense_assoc_site_matrix(model,V,T,z,data=nothing)
     else
         delta = @f(Δ,data)
     end
-    _sites = model.sites.n_sites
+    sitesparam = getsites(model)
+    _sites = sitesparam.n_sites
     p = _sites.p
     ρ = N_A/V
 
@@ -189,7 +190,7 @@ function dense_assoc_site_matrix(model,V,T,z,data=nothing)
     _Δ= delta.values
     TT = eltype(_Δ)
 
-    _n = model.sites.n_sites.v
+    _n = sitesparam.n_sites.v
 
     nn = length(_n)
     K  = zeros(TT,nn,nn)
@@ -268,7 +269,8 @@ function X(model::EoSModel, V, T, z,data = nothing)
     isone(nn) && return X_exact1(model,V,T,z,data)
     options = assoc_options(model)
     K = assoc_site_matrix(model,V,T,z,data)
-    idxs = model.sites.n_sites.p
+    sitesparam = getsites(model)
+    idxs = sitesparam.n_sites.p
     Xsol = assoc_matrix_solve(K,options)
     return PackedVofV(idxs,Xsol)
 end
@@ -327,14 +329,15 @@ function X_exact1(model,V,T,z,data=nothing)
         _Δ = @f(Δ,i,j,a,b,data)
     end
     _1 = one(eltype(_Δ))
-    idxs = model.sites.n_sites.p
-    n = length(model.sites.n_sites.v)
+    sitesparam = getsites(model)
+    idxs = sitesparam.n_sites.p
+    n = length(sitesparam.n_sites.v)
     ρ = N_A/V
     zi = z[i]
     zj = z[j]
-    ni = model.sites.n_sites[i]
+    ni = sitesparam.n_sites[i]
     na = ni[a]
-    nj = model.sites.n_sites[j]
+    nj = sitesparam.n_sites[j]
     nb = nj[b]
     ρ = N_A/V
     kia = na*zi*ρ*_Δ
@@ -355,7 +358,8 @@ function pack_X_exact1(z,xia,xjb,i,j,a,b,n,idxs)
     _X[i][a] = xia
     return _X
 end
-
+#=
+#Disabled. see #171
 function pack_X_exact1(z::SingleComp,xia,xjb,i,j,a,b,n,idxs)
     if (i,a) == (j,b)
         Xsol = SA[xia,xia]
@@ -366,11 +370,18 @@ function pack_X_exact1(z::SingleComp,xia,xjb,i,j,a,b,n,idxs)
     end
     _X = PackedVofV(idxs,Xsol)
     return _X
-end
+end =#
+
+
+#helper function to get the sites. in almost all cases, this is model.sites
+#but SAFTgammaMie uses model.vrmodel.sites instead
+
+getsites(model) = model.sites
 
 function a_assoc_impl(model::Union{SAFTModel,CPAModel}, V, T, z,X_)
     _0 = zero(first(X_.v))
-    n = model.sites.n_sites
+    sites = getsites(model)
+    n = sites.n_sites
     res = _0
     resᵢₐ = _0
     for i ∈ @comps

test/test_misc.jl

@@ -247,7 +247,20 @@ end
             @test model2 isa Clapeyron.EoSModel
         end
 
-    end
+        @testset "#171" begin
+            #=
+            This is a problem that occurs in an intersection between split_model and cross-association sites
+            a single component model created from scratch don't have any cross association sites,
+            but a single component model created from split_model does have those sites.
+            we neet to check if the results of both are equal.
+            =#
+            model = SAFTgammaMie(["water","acetone"])
+            model_split = split_model(model)[2]
+            model_pure = SAFTgammaMie(["acetone"])
+            res_pure = Clapeyron.eos(model_pure,1.013e6,298.15) #works
+            res_split = Clapeyron.eos(model_split,1.013e6,298.15) #should work
+            @test res_pure ≈ res_split
+        end
     @printline
     if Base.VERSION >= v"1.8" #for some reason, it segfaults on julia 1.6
         @testset "ambiguities" begin