fix errors in master

Author: longemen3000

src/models/Electrolytes/base.jl

@@ -19,7 +19,7 @@ end
         neutralmodel::EoSModel = pharmaPCSAFT,
         ionmodel::IonModel = DH,
         RSPmodel::RSPModel = ConstRSP,
-        charges = String[],
+        charge::Vector{Int} = Int[],
         ideal_userlocations = String[],
         neutralmodel_userlocations = String[],
         ionmodel_userlocations = String[],
@@ -42,7 +42,7 @@ function ESElectrolyte(solvents,ions;
     neutralmodel = pharmaPCSAFT,
     ionmodel = DH,
     RSPmodel = ConstRSP,
-    charge = String[],
+    charge = nothing,
     ideal_userlocations = String[],
     neutralmodel_userlocations = String[],
     ionmodel_userlocations = String[],
@@ -54,11 +54,18 @@ function ESElectrolyte(solvents,ions;
     components = deepcopy(ions)
     prepend!(components,solvents)
 
-    
-    
 
-    params = getparams(components, ["Electrolytes/properties/charges.csv"]; userlocations=charge, verbose=verbose)
-    charge = params["charge"].values
+    if isnothing(charge)
+        charge_params = getparams(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)
+        init_charge = charge_params["charge"].values
+    else
+        init_charge = charge
+    end
+
     #path0 = default_locations(neutralmodel)
     #remove unused datapaths
     #neutral_path = joinpath.(DB_PATH,filter(∉(("properties/molarmass.csv","properties/molarmass_groups.csv,properties/critical_csv")),path0))
@@ -75,7 +82,7 @@ function ESElectrolyte(solvents,ions;
     components = init_neutralmodel.components
 
     references = String[]
-    model = ESElectrolyte(components,charge,init_idealmodel,init_neutralmodel,init_ionmodel,references)
+    model = ESElectrolyte(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/ePCSAFT.jl

@@ -16,7 +16,7 @@ end
         neutralmodel::EoSModel = pharmaPCSAFT,
         ionmodel::IonModel = DH,
         RSPmodel::RSPModel = ConstRSP,
-        charges = String[], 
+        charge = String[], 
         ideal_userlocations = String[],
         neutralmodel_userlocations = String[],
         ionmodel_userlocations = String[],
@@ -54,7 +54,7 @@ function ePCSAFT(solvents,ions;
     neutralmodel = pharmaPCSAFT,
     ionmodel = hsdDH,
     RSPmodel = ConstRSP,
-    charges = String[],
+    charge = String[],
     ideal_userlocations = String[],
     neutralmodel_userlocations = String[],
     ionmodel_userlocations = String[],
@@ -68,9 +68,16 @@ function ePCSAFT(solvents,ions;
     components = deepcopy(ions)
     prepend!(components,solvents)
 
-    params = getparams(components, ["Electrolytes/properties/charges.csv"]; userlocations=charges, verbose=verbose)
-    _charge = params["charge"]
-    charge = _charge.values
+    if isnothing(charge)
+        charge_params = getparams(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)
+        init_charge = charge_params["charge"].values
+    else
+        init_charge = charge
+    end
 
     neutral_path = DB_PATH.*["/SAFT/PCSAFT","/SAFT/PCSAFT/ePCSAFT","/SAFT/PCSAFT/pharmaPCSAFT"]
 
@@ -82,15 +89,15 @@ function ePCSAFT(solvents,ions;
     for i in ions
         init_neutralmodel.params.epsilon[i] = 0. #pure ion has ϵi 
         for j in ions
-            if sign(_charge[i]) == sign(_charge[j]) #cation-cation and anion-anion interactions are neglected.
+            if sign(init_charge[i]) == sign(init_charge[j]) #cation-cation and anion-anion interactions are neglected.
                 init_neutralmodel.params.epsilon[i,j] = 0.
             end
         end
     end
 
     references = ["10.1016/j.cherd.2014.05.017"]
     components = format_components(components)
-    model = ePCSAFT(components,charge,init_idealmodel,init_neutralmodel,init_ionmodel,references)
+    model = ePCSAFT(components,init_charge,init_idealmodel,init_neutralmodel,init_ionmodel,references)
     set_reference_state!(model,reference_state;verbose)
     return model
 end

src/models/SAFT/SAFTVRMie/variants/SAFTVREMie.jl

@@ -5,7 +5,7 @@
         neutralmodel::EoSModel = SAFTVRMie,
         ionmodel::IonModel = MSABorn,
         RSPmodel::RSPModel = Schreckenberg,
-        charges = String[], 
+        charge = String[], 
         ideal_userlocations = String[],
         neutralmodel_userlocations = String[],
         ionmodel_userlocations = String[],
@@ -48,7 +48,7 @@ function SAFTVREMie(solvents,ions;
     neutralmodel = SAFTVRMie,
     ionmodel = MSABorn,
     RSPmodel = Schreckenberg,
-    charges = String[], 
+    charge = String[], 
     ideal_userlocations = String[],
     neutralmodel_userlocations = String[],
     ionmodel_userlocations = String[],
@@ -59,7 +59,7 @@ function SAFTVREMie(solvents,ions;
 
     return ESElectrolyte(solvents,ions;
     idealmodel,neutralmodel,ionmodel,RSPmodel,
-    charges,ideal_userlocations,neutralmodel_userlocations,ionmodel_userlocations,RSPmodel_userlocations,assoc_options,reference_state,verbose)
+    charge,ideal_userlocations,neutralmodel_userlocations,ionmodel_userlocations,RSPmodel_userlocations,assoc_options,reference_state,verbose)
 end
 
 export SAFTVREMie

src/models/SAFT/SAFTVRMie/variants/eSAFTVRMie.jl

@@ -17,7 +17,7 @@ end
         neutralmodel::EoSModel = SAFTVRMie15,
         ionmodel::IonModel = DHBorn,
         RSPmodel::RSPModel = ZuoFurst,
-        charges = String[], 
+        charge = String[], 
         ideal_userlocations = String[],
         neutralmodel_userlocations = String[],
         ionmodel_userlocations = String[],
@@ -60,7 +60,7 @@ function eSAFTVRMie(solvents,ions;
     neutralmodel = SAFTVRMie15,
     ionmodel = DHBorn,
     RSPmodel = ZuoFurst,
-    charges = String[], 
+    charge = String[], 
     ideal_userlocations = String[],
     neutralmodel_userlocations = String[],
     ionmodel_userlocations = String[],
@@ -71,7 +71,7 @@ function eSAFTVRMie(solvents,ions;
 
     return ESElectrolyte(solvents,ions;
     idealmodel,neutralmodel,ionmodel,RSPmodel,
-    charges,ideal_userlocations,neutralmodel_userlocations,ionmodel_userlocations,RSPmodel_userlocations,assoc_options,reference_state,verbose)
+    charge,ideal_userlocations,neutralmodel_userlocations,ionmodel_userlocations,RSPmodel_userlocations,assoc_options,reference_state,verbose)
 end
 
 export eSAFTVRMie