Add material volumes to XML and Material type

docs/source/io_formats/materials.rst

@@ -50,6 +50,12 @@ Each ``material`` element can have the following attributes or sub-elements:
 
     *Default*: ""
 
+  :depletable:
+    Boolean value indicating whether the material is depletable.
+
+  :volume:
+    Volume of the material in cm^3.
+
   :temperature:
     An element with no attributes which is used to set the default temperature
     of the material in Kelvin.

include/openmc.h

@@ -56,9 +56,11 @@ extern "C" {
   int openmc_material_add_nuclide(int32_t index, const char name[], double density);
   int openmc_material_get_densities(int32_t index, int** nuclides, double** densities, int* n);
   int openmc_material_get_id(int32_t index, int32_t* id);
+  int openmc_material_get_volume(int32_t index, double* volume);
   int openmc_material_set_density(int32_t index, double density);
   int openmc_material_set_densities(int32_t index, int n, const char** name, const double* density);
   int openmc_material_set_id(int32_t index, int32_t id);
+  int openmc_material_set_volume(int32_t index, double volume);
   int openmc_material_filter_get_bins(int32_t index, int32_t** bins, int32_t* n);
   int openmc_material_filter_set_bins(int32_t index, int32_t n, const int32_t* bins);
   int openmc_mesh_filter_get_mesh(int32_t index, int32_t* index_mesh);

openmc/material.py

@@ -284,6 +284,8 @@ class Material(IDManagerMixin):
         # Create the Material
         material = cls(mat_id, name)
         material.depletable = bool(group.attrs['depletable'])
+        if 'volume' in group.attrs:
+            material.volume = group.attrs['volume']
 
         # Read the names of the S(a,b) tables for this Material and add them
         if 'sab_names' in group:
@@ -833,6 +835,9 @@ class Material(IDManagerMixin):
         if self._depletable:
             element.set("depletable", "true")
 
+        if self._volume:
+            element.set("volume", str(self._volume))
+
         # Create temperature XML subelement
         if self.temperature is not None:
             subelement = ET.SubElement(element, "temperature")

src/cell.cpp

@@ -493,7 +493,7 @@ openmc_cell_get_fill(int32_t index, int* type, int32_t** indices, int32_t* n)
       *n = 1;
     }
   } else {
-    strcpy(openmc_err_msg, "Index in cells array is out of bounds.");
+    set_errmsg("Index in cells array is out of bounds.");
     return OPENMC_E_OUT_OF_BOUNDS;
   }
   return 0;
@@ -517,7 +517,7 @@ openmc_cell_set_fill(int32_t index, int type, int32_t n,
           //TODO: off-by-one
           c.material.push_back(i_mat - 1);
         } else {
-          strcpy(openmc_err_msg, "Index in materials array is out of bounds.");
+          set_errmsg("Index in materials array is out of bounds.");
           return OPENMC_E_OUT_OF_BOUNDS;
         }
       }
@@ -528,7 +528,7 @@ openmc_cell_set_fill(int32_t index, int type, int32_t n,
       c.type = FILL_LATTICE;
     }
   } else {
-    strcpy(openmc_err_msg, "Index in cells array is out of bounds.");
+    set_errmsg("Index in cells array is out of bounds.");
     return OPENMC_E_OUT_OF_BOUNDS;
   }
   return 0;

src/error.h

@@ -5,6 +5,7 @@
 #include <string>
 #include <sstream>
 
+#include "openmc.h"
 
 namespace openmc {
 
@@ -14,20 +15,38 @@ extern "C" void warning_from_c(const char* message, int message_len);
 extern "C" void write_message_from_c(const char* message, int message_len,
                                      int level);
 
-inline
-void fatal_error(const char *message)
+inline void
+set_errmsg(const char* message)
 {
-  fatal_error_from_c(message, strlen(message));
+  std::strcpy(openmc_err_msg, message);
+}
+
+inline void
+set_errmsg(const std::string& message)
+{
+  std::strcpy(openmc_err_msg, message.c_str());
+}
+
+inline void
+set_errmsg(const std::stringstream& message)
+{
+  std::strcpy(openmc_err_msg, message.str().c_str());
 }
 
 inline
-void fatal_error(const std::string &message)
+void fatal_error(const char* message)
+{
+  fatal_error_from_c(message, std::strlen(message));
+}
+
+inline
+void fatal_error(const std::string& message)
 {
   fatal_error_from_c(message.c_str(), message.length());
 }
 
 inline
-void fatal_error(const std::stringstream &message)
+void fatal_error(const std::stringstream& message)
 {
   fatal_error(message.str());
 }
@@ -47,7 +66,7 @@ void warning(const std::stringstream& message)
 inline
 void write_message(const char* message, int level)
 {
-  write_message_from_c(message, strlen(message), level);
+  write_message_from_c(message, std::strlen(message), level);
 }
 
 inline

src/input_xml.F90

@@ -1534,9 +1534,7 @@ contains
 
       ! Check if material is depletable
       if (check_for_node(node_mat, "depletable")) then
-        call get_node_value(node_mat, "depletable", temp_str)
-        if (to_lower(temp_str) == "true" .or. temp_str == "1") &
-             mat % depletable = .true.
+        call get_node_value(node_mat, "depletable", mat % depletable)
       end if
 
       ! Copy material name

src/material.cpp

@@ -20,13 +20,17 @@ std::unordered_map<int32_t, int32_t> material_map;
 // Material implementation
 //==============================================================================
 
-Material::Material(pugi::xml_node material_node)
+Material::Material(pugi::xml_node node)
 {
-  if (check_for_node(material_node, "id")) {
-    id = std::stoi(get_node_value(material_node, "id"));
+  if (check_for_node(node, "id")) {
+    id = std::stoi(get_node_value(node, "id"));
   } else {
     fatal_error("Must specify id of material in materials XML file.");
   }
+
+  if (check_for_node(node, "volume")) {
+    volume_ = std::stod(get_node_value(node, "volume"));
+  }
 }
 
 //==============================================================================
@@ -56,6 +60,48 @@ read_materials(pugi::xml_node* node)
   }
 }
 
+//==============================================================================
+// C API
+//==============================================================================
+
+extern "C" int
+openmc_material_get_volume(int32_t index, double* volume)
+{
+  if (index >= 1 && index <= global_materials.size()) {
+    Material* m = global_materials[index - 1];
+    if (m->volume_ >= 0.0) {
+      *volume = m->volume_;
+      return 0;
+    } else {
+      std::stringstream msg;
+      msg << "Volume for material with ID=" << m->id << " not set.";
+      set_errmsg(msg);
+      return OPENMC_E_UNASSIGNED;
+    }
+  } else {
+    set_errmsg("Index in materials array is out of bounds.");
+    return OPENMC_E_OUT_OF_BOUNDS;
+  }
+}
+
+extern "C" int
+openmc_material_set_volume(int32_t index, double volume)
+{
+  if (index >= 1 && index <= global_materials.size()) {
+    Material* m = global_materials[index - 1];
+    if (volume >= 0.0) {
+      m->volume_ = volume;
+      return 0;
+    } else {
+      set_errmsg("Volume must be non-negative");
+      return OPENMC_E_INVALID_ARGUMENT;
+    }
+  } else {
+    set_errmsg("Index in materials array is out of bounds.");
+    return OPENMC_E_OUT_OF_BOUNDS;
+  }
+}
+
 //==============================================================================
 // Fortran compatibility functions
 //==============================================================================

src/material.h

@@ -25,6 +25,7 @@ class Material
 {
 public:
   int32_t id; //!< Unique ID
+  double volume_ {-1.0}; //!< Volume in [cm^3]
 
   Material() {};
 

src/material_header.F90

@@ -24,6 +24,7 @@ module material_header
   public :: openmc_material_add_nuclide
   public :: openmc_material_get_id
   public :: openmc_material_get_densities
+  public :: openmc_material_get_volume
   public :: openmc_material_set_density
   public :: openmc_material_set_densities
   public :: openmc_material_set_id
@@ -51,9 +52,16 @@ module material_header
     end subroutine material_set_id_c
 
     subroutine extend_materials_c(n) bind(C)
-      import C_INT32_t
+      import C_INT32_T
       integer(C_INT32_T), intent(in), value :: n
     end subroutine extend_materials_c
+
+    function openmc_material_get_volume(index, volume) result(err) bind(C)
+      import C_INT32_T, C_DOUBLE, C_INT
+      integer(C_INT32_T), value :: index
+      real(C_DOUBLE), intent(out) :: volume
+      integer(C_INT) :: err
+    end function openmc_material_get_volume
   end interface
 
 !===============================================================================

src/relaxng/materials.rnc

@@ -1,10 +1,14 @@
 element materials {
   element material {
     (element id { xsd:int } | attribute id { xsd:int }) &
-    (element name { xsd:string { maxLength="52" } } |
-      attribute name { xsd:string { maxLength="52" } })? &
 
-    element temperature { xsd:double }? &
+    (element name { xsd:string } | attribute name { xsd:string })? &
+
+    (element depletable { xsd:boolean } | attribute depletable { xsd:boolean })? &
+
+    (element volume { xsd:double } | attribute volume { xsd:double })? &
+
+    (element temperature { xsd:double } | attribute temperature { xsd:double })? &
 
     element density {
       (element value { xsd:double } | attribute value { xsd:double })? &

src/relaxng/materials.rng

@@ -15,21 +15,42 @@
           <optional>
             <choice>
               <element name="name">
-                <data type="string">
-                  <param name="maxLength">52</param>
-                </data>
+                <data type="string"/>
               </element>
               <attribute name="name">
-                <data type="string">
-                  <param name="maxLength">52</param>
-                </data>
+                <data type="string"/>
               </attribute>
             </choice>
           </optional>
           <optional>
-            <element name="temperature">
-              <data type="double"/>
-            </element>
+            <choice>
+              <element name="depletable">
+                <data type="boolean"/>
+              </element>
+              <attribute name="depletable">
+                <data type="boolean"/>
+              </attribute>
+            </choice>
+          </optional>
+          <optional>
+            <choice>
+              <element name="volume">
+                <data type="double"/>
+              </element>
+              <attribute name="volume">
+                <data type="double"/>
+              </attribute>
+            </choice>
+          </optional>
+          <optional>
+            <choice>
+              <element name="temperature">
+                <data type="double"/>
+              </element>
+              <attribute name="temperature">
+                <data type="double"/>
+              </attribute>
+            </choice>
           </optional>
           <element name="density">
             <interleave>

src/summary.F90

@@ -5,7 +5,7 @@ module summary
   use error,           only: write_message
   use geometry_header
   use hdf5_interface
-  use material_header, only: Material, n_materials
+  use material_header, only: Material, n_materials, openmc_material_get_volume
   use mesh_header,     only: RegularMesh
   use message_passing
   use mgxs_interface
@@ -315,8 +315,10 @@ contains
     integer :: j
     integer :: k
     integer :: n
+    integer :: err
     character(20), allocatable :: nuc_names(:)
     character(20), allocatable :: macro_names(:)
+    real(8) :: volume
     real(8), allocatable :: nuc_densities(:)
     integer :: num_nuclides
     integer :: num_macros
@@ -341,6 +343,11 @@ contains
         call write_attribute(material_group, "depletable", 0)
       end if
 
+      err = openmc_material_get_volume(i, volume)
+      if (err == 0 .and. volume > ZERO) then
+        call write_attribute(material_group, "volume", volume)
+      end if
+
       ! Write name for this material
       call write_dataset(material_group, "name", m % name)