[CL] create MoleBasedSurfaceSite.

ChemistryLib/PhreeqcIOData/CreateSurface.cpp

@@ -8,48 +8,79 @@
  *
  */
 
-#include <optional>
+#include "CreateSurface.h"
 
 #include "BaseLib/ConfigTree.h"
+#include "MeshLib/Mesh.h"
 #include "Surface.h"
 
 namespace ChemistryLib
 {
 namespace PhreeqcIOData
 {
-std::vector<SurfaceSite> createSurface(
-    std::optional<BaseLib::ConfigTree> const& config)
+std::vector<std::variant<DensityBasedSurfaceSite, MoleBasedSurfaceSite>>
+createSurface(std::optional<BaseLib::ConfigTree> const& config,
+              MeshLib::Mesh& mesh)
 {
     if (!config)
     {
         return {};
     }
 
-    std::vector<SurfaceSite> surface;
-    for (auto const& site_config :
-         //! \ogs_file_param{prj__chemical_system__surface__site}
-         config->getConfigSubtreeList("site"))
+    std::vector<std::variant<DensityBasedSurfaceSite, MoleBasedSurfaceSite>>
+        surface;
+
+    auto const surface_site_unit =
+        //! \ogs_file_attr{prj__chemical_system__surface__site_unit}
+        config->getConfigAttribute<std::string>("site_unit", "mole");
+
+    if (surface_site_unit == "density")
     {
-        //! \ogs_file_param{prj__chemical_system__surface__site__name}
-        auto name = site_config.getConfigParameter<std::string>("name");
+        for (auto const& site_config :
+             //! \ogs_file_param{prj__chemical_system__surface__site}
+             config->getConfigSubtreeList("site"))
+        {
+            //! \ogs_file_param{prj__chemical_system__surface__site__name}
+            auto name = site_config.getConfigParameter<std::string>("name");
+
+            auto const site_density =
+                //! \ogs_file_param{prj__chemical_system__surface__site__site_density}
+                site_config.getConfigParameter<double>("site_density");
+
+            auto const specific_surface_area =
+                //! \ogs_file_param{prj__chemical_system__surface__site__specific_surface_area}
+                site_config.getConfigParameter<double>("specific_surface_area");
+
+            auto const mass =
+                //! \ogs_file_param{prj__chemical_system__surface__site__mass}
+                site_config.getConfigParameter<double>("mass");
 
-        auto const site_density =
-            //! \ogs_file_param{prj__chemical_system__surface__site__site_density}
-            site_config.getConfigParameter<double>("site_density");
+            surface.push_back(DensityBasedSurfaceSite(
+                std::move(name), site_density, specific_surface_area, mass));
+        }
+
+        return surface;
+    }
+
+    if (surface_site_unit == "mole")
+    {
+        for (auto const& site_config :
+             //! \ogs_file_param{prj__chemical_system__surface__site}
+             config->getConfigSubtreeList("site"))
+        {
+            //! \ogs_file_param{prj__chemical_system__surface__site__name}
+            auto name = site_config.getConfigParameter<std::string>("name");
 
-        auto const specific_surface_area =
-            //! \ogs_file_param{prj__chemical_system__surface__site__specific_surface_area}
-            site_config.getConfigParameter<double>("specific_surface_area");
+            auto const molality = MeshLib::getOrCreateMeshProperty<double>(
+                mesh, name, MeshLib::MeshItemType::IntegrationPoint, 1);
 
-        auto const mass =
-            //! \ogs_file_param{prj__chemical_system__surface__site__mass}
-            site_config.getConfigParameter<double>("mass");
+            surface.push_back(MoleBasedSurfaceSite(std::move(name), molality));
+        }
 
-        surface.emplace_back(
-            std::move(name), site_density, specific_surface_area, mass);
+        return surface;
     }
 
-    return surface;
+    OGS_FATAL("Surface site unit should be either of 'density' or 'mole'.");
 }
 }  // namespace PhreeqcIOData
 }  // namespace ChemistryLib

ChemistryLib/PhreeqcIOData/CreateSurface.h

@@ -11,6 +11,7 @@
 #pragma once
 
 #include <optional>
+#include <variant>
 #include <vector>
 
 namespace BaseLib
@@ -18,13 +19,20 @@ namespace BaseLib
 class ConfigTree;
 }
 
+namespace MeshLib
+{
+class Mesh;
+}
+
 namespace ChemistryLib
 {
 namespace PhreeqcIOData
 {
-struct SurfaceSite;
+struct DensityBasedSurfaceSite;
+struct MoleBasedSurfaceSite;
 
-std::vector<SurfaceSite> createSurface(
-    std::optional<BaseLib::ConfigTree> const& config);
+std::vector<std::variant<DensityBasedSurfaceSite, MoleBasedSurfaceSite>>
+createSurface(std::optional<BaseLib::ConfigTree> const& config,
+              MeshLib::Mesh& mesh);
 }  // namespace PhreeqcIOData
 }  // namespace ChemistryLib