Refactor cell and particle data classes to adapt the virtual lattice function

Author: skywalker_cn

include/openmc/cell.h

@@ -99,13 +99,13 @@ class Region {
   //! Get Boolean of if the cell is simple or not
   bool is_simple() const { return simple_; }
 
+  //! Get a vector of the region expression in postfix notation
+  vector<int32_t> generate_postfix(int32_t cell_id) const;
+
 private:
   //----------------------------------------------------------------------------
   // Private Methods
 
-  //! Get a vector of the region expression in postfix notation
-  vector<int32_t> generate_postfix(int32_t cell_id) const;
-
   //! Determine if a particle is inside the cell for a simple cell (only
   //! intersection operators)
   bool contains_simple(Position r, Direction u, int32_t on_surface) const;
@@ -314,15 +314,14 @@ class Cell {
   //----------------------------------------------------------------------------
   // Data members
 
-  int32_t id_;       //!< Unique ID
-  std::string name_; //!< User-defined name
-  Fill type_;        //!< Material, universe, or lattice
-  int32_t universe_; //!< Universe # this cell is in
-  int32_t fill_;     //!< Universe # filling this cell
-  bool virtual_lattice_;    //!< If the cell is the base of a virtual triso lattice
+  int32_t id_;           //!< Unique ID
+  std::string name_;     //!< User-defined name
+  Fill type_;            //!< Material, universe, or lattice
+  int32_t universe_;     //!< Universe # this cell is in
+  int32_t fill_;         //!< Universe # filling this cell
+  bool virtual_lattice_; //!< If the cell is the base of a virtual triso lattice
   bool triso_particle_;
 
-
   //! \brief Specification of the virtual lattice
   vector<double> vl_lower_left_;
   vector<double> vl_pitch_;
@@ -380,10 +379,7 @@ class CSGCell : public Cell {
   vector<int32_t> surfaces() const override { return region_.surfaces(); }
 
   std::pair<double, int32_t> distance(Position r, Direction u,
-    int32_t on_surface, GeometryState* p) const override
-  {
-    return region_.distance(r, u, on_surface);
-  }
+    int32_t on_surface, GeometryState* p) const override;
 
   bool contains(Position r, Direction u, int32_t on_surface) const override
   {

include/openmc/particle_data.h

@@ -372,22 +372,52 @@ class GeometryState {
   // Boundary information
   BoundaryInfo& boundary() { return boundary_; }
 
+  // Distance to the next collision
+  double& collision_distance() { return collision_distance_; }
+
 #ifdef OPENMC_DAGMC_ENABLED
   // DagMC state variables
-  moab::DagMC::RayHistory& history() { return history_; }
-  Direction& last_dir() { return last_dir_; }
+  moab::DagMC::RayHistory& history()
+  {
+    return history_;
+  }
+  Direction& last_dir()
+  {
+    return last_dir_;
+  }
 #endif
 
   // material of current and last cell
-  int& material() { return material_; }
-  const int& material() const { return material_; }
-  int& material_last() { return material_last_; }
-  const int& material_last() const { return material_last_; }
+  int& material()
+  {
+    return material_;
+  }
+  const int& material() const
+  {
+    return material_;
+  }
+  int& material_last()
+  {
+    return material_last_;
+  }
+  const int& material_last() const
+  {
+    return material_last_;
+  }
 
   // temperature of current and last cell
-  double& sqrtkT() { return sqrtkT_; }
-  const double& sqrtkT() const { return sqrtkT_; }
-  double& sqrtkT_last() { return sqrtkT_last_; }
+  double& sqrtkT()
+  {
+    return sqrtkT_;
+  }
+  const double& sqrtkT() const
+  {
+    return sqrtkT_;
+  }
+  double& sqrtkT_last()
+  {
+    return sqrtkT_last_;
+  }
 
 private:
   int64_t id_ {-1}; //!< Unique ID
@@ -417,6 +447,8 @@ class GeometryState {
   double sqrtkT_ {-1.0};     //!< sqrt(k_Boltzmann * temperature) in eV
   double sqrtkT_last_ {0.0}; //!< last temperature
 
+  double collision_distance_ {INFTY};
+
 #ifdef OPENMC_DAGMC_ENABLED
   moab::DagMC::RayHistory history_;
   Direction last_dir_;
@@ -528,8 +560,6 @@ class ParticleData : public GeometryState {
 
   bool trace_ {false};
 
-  double collision_distance_;
-
   int n_event_ {0};
 
   int n_split_ {0};
@@ -695,9 +725,6 @@ class ParticleData : public GeometryState {
   // Shows debug info
   bool& trace() { return trace_; }
 
-  // Distance to the next collision
-  double& collision_distance() { return collision_distance_; }
-
   // Number of events particle has undergone
   int& n_event() { return n_event_; }
 

include/openmc/surface.h

@@ -274,6 +274,9 @@ class SurfaceSphere : public Surface {
   bool triso_in_mesh(
     vector<double> mesh_center, vector<double> lattice_pitch) const override;
   BoundingBox bounding_box(bool pos_side) const override;
+  vector<double> get_center() const override;
+  double get_radius() const override;
+  void connect_to_triso_base(int triso_index, std::string key) override;
 
   double x0_, y0_, z0_, radius_;
   // int triso_base_index_ = -1;

include/openmc/universe.h

@@ -29,6 +29,7 @@ class Universe {
 public:
   int32_t id_;            //!< Unique ID
   vector<int32_t> cells_; //!< Cells within this universe
+  int filled_with_triso_base_ = -1; //!< ID of cell filled with virtual lattice
   int32_t n_instances_;   //!< Number of instances of this universe
 
   //! \brief Write universe information to an HDF5 group.

src/cell.cpp

@@ -422,18 +422,19 @@ CSGCell::CSGCell(pugi::xml_node cell_node)
   // Morgans law
   Region region(region_spec, id_);
   region_ = region;
+  vector<int32_t> rpn = region_.generate_postfix(id_);
 
   if (virtual_lattice_) {
     vl_triso_distribution_ = generate_triso_distribution(
-      vl_shape_, vl_pitch_, vl_lower_left_, rpn_, id_);
+      vl_shape_, vl_pitch_, vl_lower_left_, rpn, id_);
   }
 
   if (triso_particle_) {
-    if (rpn_.size() != 1) {
+    if (rpn.size() != 1) {
       fatal_error(
         fmt::format("Wrong surface definition of triso particle cell {}", id_));
     } else {
-      model::surfaces[abs(rpn_[0]) - 1]->connect_to_triso_base(id_, "particle");
+      model::surfaces[abs(rpn[0]) - 1]->connect_to_triso_base(id_, "particle");
     }
   }
 
@@ -591,7 +592,7 @@ std::pair<double, int32_t> CSGCell::distance(
     }
 
   } else {
-    region_.distance(r, u, on_surface);
+    return region_.distance(r, u, on_surface);
   }
 
   return {min_dist, i_surf};

src/particle.cpp

@@ -225,8 +225,6 @@ void Particle::event_calculate_xs()
 
 void Particle::event_advance()
 {
-  // Find the distance to the nearest boundary
-
   // Sample a distance to collision
   if (type() == ParticleType::electron || type() == ParticleType::positron) {
     collision_distance() = 0.0;
@@ -236,6 +234,7 @@ void Particle::event_advance()
     collision_distance() = -std::log(prn(current_seed())) / macro_xs().total;
   }
 
+  // Find the distance to the nearest boundary
   boundary() = distance_to_boundary(*this);
 
   double speed = this->speed();
@@ -575,14 +574,14 @@ void Particle::cross_surface(const Surface& surf)
     return;
   }
 #endif
-
+  int i_surface = std::abs(surface());
   bool verbose = settings::verbosity >= 10 || trace();
-  if (surf->is_triso_surface_) {
+  if (surf.is_triso_surface_) {
     if (surface() > 0) {
       for (int i = n_coord(); i < model::n_coord_levels; i++) {
         coord(i).reset();
       }
-      coord(n_coord() - 1).cell =
+      coord(n_coord() - 1).cell() =
         model::cell_map[model::surfaces[i_surface - 1]->triso_base_index_];
     } else if (surface() < 0) {
       for (int i = n_coord(); i < model::n_coord_levels; i++) {
@@ -592,20 +591,20 @@ void Particle::cross_surface(const Surface& surf)
         fatal_error(fmt::format("Particle cell of surface {} is not defined",
           model::surfaces[i_surface - 1]->id_));
       }
-      coord(n_coord() - 1).cell =
+      coord(n_coord() - 1).cell() =
         model::cell_map[model::surfaces[i_surface - 1]->triso_particle_index_];
     }
 
     // find material
     bool found = true;
-    int i_cell = coord(n_coord() - 1).cell;
+    int i_cell = coord(n_coord() - 1).cell();
     for (;; ++n_coord()) {
       if (i_cell == C_NONE) {
-        int i_universe = coord(n_coord() - 1).universe;
+        int i_universe = coord(n_coord() - 1).universe();
         const auto& univ {model::universes[i_universe]};
 
         if (univ->filled_with_triso_base_ != -1) {
-          coord(n_coord() - 1).cell =
+          coord(n_coord() - 1).cell() =
             model::cell_map[univ->filled_with_triso_base_];
           found = true;
         } else {
@@ -616,7 +615,7 @@ void Particle::cross_surface(const Surface& surf)
         }
       }
 
-      i_cell = coord(n_coord() - 1).cell;
+      i_cell = coord(n_coord() - 1).cell();
 
       Cell& c {*model::cells[i_cell]};
       if (c.type_ == Fill::MATERIAL) {
@@ -650,14 +649,14 @@ void Particle::cross_surface(const Surface& surf)
 
         // Set the lower coordinate level universe.
         auto& coor {coord(n_coord())};
-        coor.universe = c.fill_;
+        coor.universe() = c.fill_;
 
         // Set the position and direction.
-        coor.r = r_local();
-        coor.u = u_local();
+        coor.r() = r_local();
+        coor.u() = u_local();
 
         // Apply translation.
-        coor.r -= c.translation_;
+        coor.r() -= c.translation_;
 
         // Apply rotation.
         if (!c.rotation_.empty()) {