more fixes (3)

Author: longemen3000

src/models/Electrolytes/Ion/GCMSABorn.jl

@@ -42,13 +42,13 @@ export GCMSABorn
 This function is used to create a group-contribution Mean Spherical Approximation-Born model used in SAFT-gamma E Mie
 """
 function GCMSABorn(solvents,ions; RSPmodel=ConstRSP, userlocations=String[],RSPmodel_userlocations = String[], verbose=false)
-    solvents = format_gccomponents(solvents)
-    ions = format_gccomponents(ions)
+    _solvents = format_gccomponents(solvents)
+    _ions = format_gccomponents(ions)
 
     userlocations = normalize_userlocations(userlocations)
     RSPmodel_userlocations = normalize_userlocations(RSPmodel_userlocations)
 
-    groups = GroupParam(cat(solvents,ions,dims=1), ["SAFT/SAFTgammaMie/SAFTgammaMie_groups.csv"]; verbose=verbose)
+    groups = GroupParam(vcat(_solvents,_ions), ["SAFT/SAFTgammaMie/SAFTgammaMie_groups.csv"]; verbose=verbose)
     params = getparams(groups, ["SAFT/SAFTgammaMie/SAFTgammaMie_like.csv","SAFT/SAFTgammaMie/SAFTgammaMieE/"]; userlocations=userlocations,return_sites=false,ignore_missing_singleparams=["sigma_born","charge"], verbose=verbose)
     components = groups.components
 
@@ -84,7 +84,7 @@ function GCMSABorn(solvents,ions; RSPmodel=ConstRSP, userlocations=String[],RSPm
     references = String[]
     init_RSPmodel = @initmodel RSPmodel(solvents,ions,userlocations = RSPmodel_userlocations, verbose = verbose)
 
-    model = GCMSABorn{eltype(packagedparams)}(components, groups, packagedparams, init_RSPmodel,references)
+    model = GCMSABorn{eltype(packagedparams)}(components, groups, packagedparams, init_RSPmodel, references)
     return model
 end
 

src/models/Electrolytes/base.jl

@@ -51,16 +51,15 @@ function ESElectrolyte(solvents,ions;
     verbose = false,
     reference_state = nothing)
 
-    components = deepcopy(ions)
-    prepend!(components,solvents)
-
+    raw_components = vcat(solvents,ions)
+    formatted_components = format_components(raw_components)
 
     if isnothing(charge)
-        charge_params = getparams(components, ["Electrolytes/properties/charges.csv"]; verbose=verbose)
+        charge_params = getparams(formatted_components, ["Electrolytes/properties/charges.csv"]; verbose=verbose)
         init_charge = charge_params["charge"].values
 
     elseif charge isa Vector{String}
-        charge_params = getparams(components, ["Electrolytes/properties/charges.csv"]; userlocations=charge, verbose=verbose)
+        charge_params = getparams(formatted_components, ["Electrolytes/properties/charges.csv"]; userlocations=charge, verbose=verbose)
         init_charge = charge_params["charge"].values
     else
         init_charge = charge
@@ -69,20 +68,20 @@ function ESElectrolyte(solvents,ions;
     #path0 = default_locations(neutralmodel)
     #remove unused datapaths
     #neutral_path = joinpath.(DB_PATH,filter(∉(("properties/molarmass.csv","properties/molarmass_groups.csv,properties/critical_csv")),path0))
-    init_idealmodel = init_model(idealmodel,components,ideal_userlocations,verbose)
+    init_idealmodel = init_model(idealmodel,raw_components,ideal_userlocations,verbose)
     init_RSP = @initmodel RSPmodel(solvents,ions,userlocations = RSPmodel_userlocations,verbose = verbose)
     if has_sites(neutralmodel)
-        init_neutralmodel = neutralmodel(components;userlocations=neutralmodel_userlocations,verbose,assoc_options)
+        init_neutralmodel = neutralmodel(raw_components;userlocations=neutralmodel_userlocations,verbose,assoc_options)
     else
-        init_neutralmodel = neutralmodel(components;userlocations=neutralmodel_userlocations,verbose)
+        init_neutralmodel = neutralmodel(raw_components;userlocations=neutralmodel_userlocations,verbose)
     end
 
     init_ionmodel = @initmodel ionmodel(solvents,ions;RSPmodel=init_RSP,userlocations=ionmodel_userlocations,verbose=verbose)
 
-    components = init_neutralmodel.components
+    #components = init_neutralmodel.components
 
     references = String[]
-    model = ESElectrolyte(components,init_charge,init_idealmodel,init_neutralmodel,init_ionmodel,references)
+    model = ESElectrolyte(formatted_components,init_charge,init_idealmodel,init_neutralmodel,init_ionmodel,references)
     set_reference_state!(model,reference_state;verbose)
     return model
 end

src/models/SAFT/PCSAFT/variants/gcPCPSAFT/homogcPCPSAFT.jl

@@ -30,7 +30,7 @@ end
 
 function HomogcPCPSAFT(comps,groups,sites,params,idealmodel,pcsaftmodel,assoc,refs)
     T = eltype(params)
-    I = eltype(idealmodel)
+    I = typeof(idealmodel)
     return HomogcPCPSAFT{I,T}(comps,groups,sites,params,idealmodel,pcsaftmodel,assoc,refs)
 end
 

src/models/SAFT/PCSAFT/variants/gcsPCSAFT.jl

@@ -26,7 +26,7 @@ end
 
 function gcsPCSAFT(comps,groups,sites,params,idealmodel,pcsaftmodel,assoc,refs)
     T = eltype(params)
-    I = eltype(idealmodel)
+    I = typeof(idealmodel)
     return gcsPCSAFT{I,T}(comps,groups,sites,params,idealmodel,pcsaftmodel,assoc,refs)
 end
 

src/models/SAFT/SAFTgammaMie/SAFTgammaMie.jl

@@ -51,7 +51,7 @@ end
 
 function SAFTgammaMie(comps,groups,sites,params,idealmodel,pcsaftmodel,epsilon_mixing,assoc,refs)
     T = eltype(params)
-    I = eltype(idealmodel)
+    I = typeof(idealmodel)
     return SAFTgammaMie{I,T}(comps,groups,sites,params,idealmodel,pcsaftmodel,epsilon_mixing,assoc,refs)
 end
 

src/models/SAFT/SAFTgammaMie/variants/structSAFTgammaMie.jl

@@ -14,7 +14,7 @@ end
 
 function structSAFTgammaMie(comps,groups,sites,params,idealmodel,pcsaftmodel,epsilon_mixing,assoc,refs)
     T = eltype(params)
-    I = eltype(idealmodel)
+    I = typeof(idealmodel)
     return structSAFTgammaMie{I,T}(comps,groups,sites,params,idealmodel,pcsaftmodel,epsilon_mixing,assoc,refs)
 end