Merge pull request idaholab#334 from dschwen/moveout_m_Z_333

Remove mass and Z from average data, refactor ionTag()
snschune · Aug 13, 2018 · 5097a53 · 5097a53
2 parents 85dd169 + d791a47
commit 5097a53
Show file tree

Hide file tree

Showing 17 changed files with 320 additions and 185 deletions.
diff --git a/include/userobjects/MyTRIMRasterizer.h b/include/userobjects/MyTRIMRasterizer.h
@@ -12,6 +12,7 @@
 #include "ElementUserObject.h"
 
 #include <map>
+#include <array>
 #include <vector>
 
 #include "mytrim/ion.h"
@@ -57,17 +58,31 @@ class MyTRIMRasterizer : public ElementUserObject
   /// element averaged data
   struct AveragedData
   {
-    AveragedData(unsigned int nvars = 0)
-      : _elements(nvars, 0.0), _Z(nvars, 0.0), _M(nvars, 0.0), _site_volume(0.0)
-    {
-    }
+    AveragedData(unsigned int nvars = 0) : _elements(nvars, 0.0), _site_volume(0.0) {}
 
     std::vector<Real> _elements;
-    std::vector<Real> _Z;
-    std::vector<Real> _M;
     Real _site_volume;
   };
 
+  struct PKAParameters
+  {
+    /// masses charges (m_i, Z_i) of the matrix elements
+    std::vector<std::pair<Real, Real>> _mass_charge_pair;
+
+    /// how many isotopes to we have for each element and which index contains the
+    /// first Z match? (only support up to Z=119!)
+    std::array<std::pair<unsigned int, std::size_t>, 120> _index_Z;
+
+    /// time interval over which the PKAs are added
+    Real _dt;
+
+    /// recoil rate scaling
+    Real _recoil_rate_scaling;
+
+    /// current element volume
+    Real _volume;
+  };
+
   enum TRIMModuleEnum
   {
     MYTRIM_CORE = 0,
@@ -141,6 +156,9 @@ class MyTRIMRasterizer : public ElementUserObject
   /// Simulation parameters
   TrimParameters _trim_parameters;
 
+  /// Global (non-spatial dependent) parameters required for PKA generation
+  PKAParameters _pka_parameters;
+
   /// coupled variable values
   std::vector<const VariableValue *> _var;
 
@@ -152,7 +170,7 @@ class MyTRIMRasterizer : public ElementUserObject
   std::vector<const PKAGeneratorBase *> _pka_generators;
   /// @}
 
-  /// @{ material map for the TRIM simulation
+  /// @{ material map for the TRIM simulation (spatial dependent)
   typedef std::map<dof_id_type, AveragedData> MaterialMap;
   MaterialMap _material_map;
   /// @}

diff --git a/include/userobjects/PKAEmpiricalBase.h b/include/userobjects/PKAEmpiricalBase.h
@@ -24,11 +24,9 @@ class PKAEmpiricalBase : public PKAGeneratorBase
 public:
   PKAEmpiricalBase(const InputParameters & parameters);
 
-  virtual void appendPKAs(std::vector<MyTRIM_NS::IonBase> & ion_list,
-                          Real dt,
-                          Real vol,
-                          Real recoil_rate_scaling,
-                          const MyTRIMRasterizer::AveragedData & averaged_data) const;
+  virtual void appendPKAs(std::vector<MyTRIM_NS::IonBase> &,
+                          const MyTRIMRasterizer::PKAParameters &,
+                          const MyTRIMRasterizer::AveragedData &) const;
 
 protected:
   /// Fission rate (per unit volume)

diff --git a/include/userobjects/PKAFissionFragmentEmpirical.h b/include/userobjects/PKAFissionFragmentEmpirical.h
@@ -25,11 +25,9 @@ class PKAFissionFragmentEmpirical : public PKAGeneratorBase
 public:
   PKAFissionFragmentEmpirical(const InputParameters & parameters);
 
-  virtual void appendPKAs(std::vector<MyTRIM_NS::IonBase> & ion_list,
-                          Real dt,
-                          Real vol,
-                          Real recoil_rate_scaling,
-                          const MyTRIMRasterizer::AveragedData & averaged_data) const;
+  virtual void appendPKAs(std::vector<MyTRIM_NS::IonBase> &,
+                          const MyTRIMRasterizer::PKAParameters &,
+                          const MyTRIMRasterizer::AveragedData &) const;
 
 protected:
   /// Fission rate (per unit volume) assuming pure fully dense UO2

diff --git a/include/userobjects/PKAFissionFragmentNeutronics.h b/include/userobjects/PKAFissionFragmentNeutronics.h
@@ -23,10 +23,8 @@ class PKAFissionFragmentNeutronics : public PKAGeneratorNeutronicsBase
 public:
   PKAFissionFragmentNeutronics(const InputParameters & parameters);
 
-  virtual void appendPKAs(std::vector<MyTRIM_NS::IonBase> & ion_list,
-                          Real dt,
-                          Real vol,
-                          Real recoil_rate_scaling,
+  virtual void appendPKAs(std::vector<MyTRIM_NS::IonBase> &,
+                          const MyTRIMRasterizer::PKAParameters &,
                           const MyTRIMRasterizer::AveragedData &) const;
 
   virtual void setPDF(const std::vector<unsigned int> & ZAID,

diff --git a/include/userobjects/PKAFixedPointGenerator.h b/include/userobjects/PKAFixedPointGenerator.h
@@ -25,11 +25,9 @@ class PKAFixedPointGenerator : public PKAGeneratorBase
 public:
   PKAFixedPointGenerator(const InputParameters & parameters);
 
-  virtual void appendPKAs(std::vector<MyTRIM_NS::IonBase> & ion_list,
-                          Real dt,
-                          Real vol,
-                          Real recoil_rate_scaling,
-                          const MyTRIMRasterizer::AveragedData & averaged_data) const;
+  virtual void appendPKAs(std::vector<MyTRIM_NS::IonBase> &,
+                          const MyTRIMRasterizer::PKAParameters &,
+                          const MyTRIMRasterizer::AveragedData &) const;
   virtual void meshChanged() { updateCachedElementID(); }
 
 protected:

diff --git a/include/userobjects/PKAGeneratorAlphaDecay.h b/include/userobjects/PKAGeneratorAlphaDecay.h
@@ -24,10 +24,8 @@ class PKAGeneratorAlphaDecay : public PKAGeneratorBase
 public:
   PKAGeneratorAlphaDecay(const InputParameters & parameters);
 
-  virtual void appendPKAs(std::vector<MyTRIM_NS::IonBase> & ion_list,
-                          Real dt,
-                          Real vol,
-                          Real recoil_rate_scaling,
+  virtual void appendPKAs(std::vector<MyTRIM_NS::IonBase> &,
+                          const MyTRIMRasterizer::PKAParameters &,
                           const MyTRIMRasterizer::AveragedData &) const override;
 
   /// this stores the decay information for a single alpha decaying nuclide

diff --git a/include/userobjects/PKAGeneratorBase.h b/include/userobjects/PKAGeneratorBase.h
@@ -31,10 +31,8 @@ class PKAGeneratorBase : public DiscreteElementUserObject
    * Append the ions for the current element and time window dt.
    * The element volume is passed in as it is computed in the MyTRIMRasterizer anyways.
    */
-  virtual void appendPKAs(std::vector<MyTRIM_NS::IonBase> & ion_list,
-                          Real dt,
-                          Real vol,
-                          Real recoil_rate_scaling,
+  virtual void appendPKAs(std::vector<MyTRIM_NS::IonBase> &,
+                          const MyTRIMRasterizer::PKAParameters &,
                           const MyTRIMRasterizer::AveragedData &) const = 0;
 
   virtual void initialize() {}
@@ -54,10 +52,7 @@ class PKAGeneratorBase : public DiscreteElementUserObject
   }
 
   /// finds the right ion tag; -1 means that the nuclide is not tracked, otherwise the index in the rasterizer nuclide vector must be retrieved
-  int ionTag(const std::vector<Real> & rasterizer_Z,
-             const std::vector<Real> & rasterizer_m,
-             Real Z,
-             Real m) const;
+  int ionTag(const MyTRIMRasterizer::PKAParameters &, Real Z, Real m) const;
 };
 
 #endif // PKAGENERATORBASE_H
diff --git a/include/userobjects/PKAGeneratorRecoil.h b/include/userobjects/PKAGeneratorRecoil.h
@@ -23,10 +23,8 @@ class PKAGeneratorRecoil : public PKAGeneratorNeutronicsBase
 public:
   PKAGeneratorRecoil(const InputParameters & parameters);
 
-  virtual void appendPKAs(std::vector<MyTRIM_NS::IonBase> & ion_list,
-                          Real dt,
-                          Real vol,
-                          Real recoil_rate_scaling,
+  virtual void appendPKAs(std::vector<MyTRIM_NS::IonBase> &,
+                          const MyTRIMRasterizer::PKAParameters &,
                           const MyTRIMRasterizer::AveragedData &) const;
 
   virtual void setPDF(const std::vector<unsigned int> & ZAID,