Remove nuclide_dict from Fortran side

openmc/capi/material.py

@@ -163,7 +163,7 @@ class Material(_FortranObjectWithID):
         _dll.openmc_material_get_densities(self._index, nuclides, densities, n)
 
         # Convert to appropriate types and return
-        nuclide_list = [Nuclide(nuclides[i]).name for i in range(n.value)]
+        nuclide_list = [Nuclide(nuclides[i] + 1).name for i in range(n.value)]
         density_array = as_array(densities, (n.value,))
         return nuclide_list, density_array
 

src/input_xml.F90

@@ -731,14 +731,15 @@ contains
             word = sarray(j)
 
             ! Search through nuclides
-            if (.not. nuclide_dict % has(word)) then
+            k = nuclide_map_get(to_c_string(word))
+            if (k == -1) then
               call fatal_error("Could not find the nuclide " &
                    // trim(word) // " specified in tally " &
                    // trim(to_str(t % id)) // " in any material.")
             end if
 
             ! Set bin to index in nuclides array
-            t % nuclide_bins(j) = nuclide_dict % get(word)
+            t % nuclide_bins(j) = k
           end do
 
           ! Set number of nuclide bins

src/material.cpp

@@ -899,7 +899,7 @@ openmc_get_material_index(int32_t id, int32_t* index)
     set_errmsg("No material exists with ID=" + std::to_string(id) + ".");
     return OPENMC_E_INVALID_ID;
   } else {
-    *index = it->second;
+    *index = it->second + 1;
     return 0;
   }
 }
@@ -1097,8 +1097,8 @@ openmc_material_set_volume(int32_t index, double volume)
 extern "C" int
 openmc_extend_materials(int32_t n, int32_t* index_start, int32_t* index_end)
 {
-  if (index_start) *index_start = model::materials.size();
-  if (index_end) *index_end = model::materials.size() + n - 1;
+  if (index_start) *index_start = model::materials.size() + 1;
+  if (index_end) *index_end = model::materials.size() + n;
   for (int32_t i = 0; i < n; i++) {
     model::materials.push_back(new Material());
   }

src/nuclide.cpp

@@ -992,7 +992,17 @@ extern "C" bool multipole_in_range(Nuclide* nuc, double E)
     E <= nuc->multipole_->E_max_;
 }
 
-extern "C" void nuclides_clear() { data::nuclides.clear(); }
+extern "C" void nuclides_clear()
+{
+  data::nuclides.clear();
+  data::nuclide_map.clear();
+}
+
+extern "C" int nuclide_map_get(const char* name)
+{
+  auto it = data::nuclide_map.find(name);
+  return it == data::nuclide_map.end() ? -1 : it->second + 1;
+}
 
 extern "C" NuclideMicroXS* micro_xs_ptr();
 extern "C" ElementMicroXS* micro_photon_xs_ptr();

src/nuclide_header.F90

@@ -5,7 +5,7 @@ module nuclide_header
 
   use algorithm,              only: sort, find, binary_search
   use constants
-  use dict_header,            only: DictIntInt, DictCharInt
+  use dict_header,            only: DictIntInt
   use endf,                   only: reaction_name, is_fission, is_disappearance, &
                                     is_inelastic_scatter
   use endf_header,            only: Function1D, Polynomial, Tabulated1D
@@ -150,7 +150,6 @@ module nuclide_header
   ! Nuclear data for each nuclide
   type(Nuclide), allocatable, target :: nuclides(:)
   integer(C_INT), bind(C) :: n_nuclides
-  type(DictCharInt) :: nuclide_dict
 
   ! Cross section caches
   type(NuclideMicroXS), allocatable, target :: micro_xs(:)  ! Cache for each nuclide
@@ -213,6 +212,12 @@ module nuclide_header
       real(C_DOUBLE), value :: E
       real(C_DOUBLE) :: q
     end function
+
+    function nuclide_map_get(name) result(idx) bind(C)
+      import C_CHAR, C_INT
+      character(kind=C_CHAR), intent(in) :: name(*)
+      integer(C_INT) :: idx
+    end function
   end interface
 
 contains
@@ -650,7 +655,6 @@ contains
     end if
     n_nuclides = 0
 
-    call nuclide_dict % clear()
     call library_clear()
 
   end subroutine free_memory_nuclide
@@ -670,11 +674,10 @@ contains
     ! Copy array of C_CHARs to normal Fortran string
     name_ = to_f_string(name)
 
+    err = 0
     if (allocated(nuclides)) then
-      if (nuclide_dict % has(name_)) then
-        index = nuclide_dict % get(name_)
-        err = 0
-      else
+      index = nuclide_map_get(name)
+      if (index == -1) then
         err = E_DATA
         call set_errmsg("No nuclide named '" // trim(name_) // &
              "' has been loaded.")

src/photon_header.F90

@@ -3,12 +3,9 @@ module photon_header
   use, intrinsic :: ISO_C_BINDING
 
   use constants
-  use dict_header,      only: DictCharInt
 
   integer :: n_elements       ! Number of photon cross section tables
 
-  type(DictCharInt) :: element_dict
-
 !===============================================================================
 ! ELEMENTMICROXS contains cached microscopic photon cross sections for a
 ! particular element at the current energy
@@ -42,7 +39,6 @@ contains
 
     ! Deallocate photon cross section data
     n_elements = 0
-    call element_dict % clear()
   end subroutine free_memory_photon
 
   function micro_photon_xs_ptr() result(ptr) bind(C)

src/tallies/tally_derivative_header.F90

@@ -1,10 +1,10 @@
 module tally_derivative_header
 
   use constants
-  use dict_header, only: DictIntInt, EMPTY
+  use dict_header, only: DictIntInt
   use error, only: fatal_error
-  use nuclide_header, only: nuclide_dict
-  use string, only: to_str, to_lower
+  use nuclide_header, only: nuclide_map_get
+  use string, only: to_str, to_lower, to_c_string
   use xml_interface
 
   implicit none
@@ -74,9 +74,8 @@ contains
       this % variable = DIFF_NUCLIDE_DENSITY
 
       call get_node_value(node, "nuclide", word)
-      word = trim(to_lower(word))
-      val = nuclide_dict % get(word)
-      if (val == EMPTY) then
+      val = nuclide_map_get(to_c_string(word))
+      if (val == -1) then
         call fatal_error("Could not find the nuclide " &
              // trim(word) // " specified in derivative " &
              // trim(to_str(this % id)) // " in any material.")

src/tallies/tally_header.F90

@@ -7,10 +7,10 @@ module tally_header
   use dict_header,         only: DictIntInt
   use hdf5_interface,      only: HID_T, HSIZE_T
   use message_passing,     only: n_procs, master
-  use nuclide_header,      only: nuclide_dict
+  use nuclide_header,      only: nuclide_map_get
   use settings,            only: reduce_tallies, run_mode
   use stl_vector,          only: VectorInt
-  use string,              only: to_lower, to_f_string, str_to_int, to_str
+  use string,              only: to_lower, to_f_string, str_to_int, to_str, to_c_string
   use tally_filter_header, only: TallyFilterContainer, filters, n_filters
   use tally_filter
   use trigger_header,      only: TriggerObject
@@ -825,6 +825,7 @@ contains
     integer(C_INT) :: err
 
     integer :: i
+    integer :: idx
     character(C_CHAR), pointer :: string(:)
     character(len=:, kind=C_CHAR), allocatable :: nuclide_
 
@@ -844,8 +845,9 @@ contains
           case ('total')
             t % nuclide_bins(i) = -1
           case default
-            if (nuclide_dict % has(nuclide_)) then
-              t % nuclide_bins(i) = nuclide_dict % get(nuclide_)
+            idx = nuclide_map_get(to_c_string(nuclide_))
+            if (idx /= -1) then
+              t % nuclide_bins(i) = idx
             else
               err = E_DATA
               call set_errmsg("Nuclide '" // trim(to_f_string(string)) // &