Allow user to specify multipole library location

docs/source/usersguide/input.rst

@@ -264,6 +264,16 @@ based on the recommended value in LA-UR-14-24530_.
 
   *Default*: 8000
 
+``<multipole_library>`` Element
+-------------------------------
+
+The ``<multipole_library>`` element has no attributes and indicates the
+directory containing a windowed multipole library. If a windowed multipole
+library is available, OpenMC can use it for on-the-fly Doppler-broadening of
+resolved resonance range cross sections. If this element is absent from the
+settings.xml file, the :envvar:`MULTIPOLE_LIBRARY` environment variable will be
+used.
+
 .. _natural_elements:
 
 ``<natural_elements>`` Element

openmc/settings.py

@@ -72,6 +72,10 @@ class SettingsFile(object):
         cross_sections.xml). If it is not set, the :envvar:`CROSS_SECTIONS`
         environment variable will be used to find the path to the XML cross
         section listing.
+    multipole_library : str
+        Indicates the path to a directory containing a windowed multipole
+        cross section library. If it is not set, the :envvar:`MULTIPOLE_LIBRARY'
+        environment variable will be used. A multipole library is optional.
     energy_grid : str
         Set the method used to search energy grids. Acceptable values are
         'nuclide', 'logarithm', and 'material-union'.
@@ -139,6 +143,7 @@ class SettingsFile(object):
 
         self._confidence_intervals = None
         self._cross_sections = None
+        self._multipole_library = None
         self._energy_grid = None
         self._ptables = None
         self._run_cmfd = None
@@ -233,6 +238,10 @@ class SettingsFile(object):
     def cross_sections(self):
         return self._cross_sections
 
+    @property
+    def multipole_library(self):
+        return self._multipole_library
+
     @property
     def energy_grid(self):
         return self._energy_grid
@@ -528,6 +537,11 @@ class SettingsFile(object):
         check_type('cross sections', cross_sections, basestring)
         self._cross_sections = cross_sections
 
+    @multipole_library.setter
+    def multipole_library(self, multipole_library):
+        check_type('cross sections', multipole_library, basestring)
+        self._multipole_library = multipole_library
+
     @energy_grid.setter
     def energy_grid(self, energy_grid):
         check_value('energy grid', energy_grid,
@@ -861,6 +875,11 @@ class SettingsFile(object):
             element = ET.SubElement(self._settings_file, "cross_sections")
             element.text = str(self._cross_sections)
 
+    def _create_multipole_library_subelement(self):
+        if self._multipole_library is not None:
+            element = ET.SubElement(self._settings_file, "multipole_library")
+            element.text = str(self._multipole_library)
+
     def _create_energy_grid_subelement(self):
         if self._energy_grid is not None:
             element = ET.SubElement(self._settings_file, "energy_grid")
@@ -1024,6 +1043,7 @@ class SettingsFile(object):
         self._create_sourcepoint_subelement()
         self._create_confidence_intervals()
         self._create_cross_sections_subelement()
+        self._create_multipole_library_subelement()
         self._create_energy_grid_subelement()
         self._create_ptables_subelement()
         self._create_run_cmfd_subelement()

src/ace.F90

@@ -431,15 +431,14 @@ contains
     logical       :: file_exists   ! does multipole library exist?
     character(7)  :: readable      ! is multipole library readable?
     character(6)  :: zaid_string   ! String of the ZAID
-    character(9)  :: filename      ! path to multipole cross section library
-    type(Nuclide),   pointer :: nuc => null()
+    character(MAX_FILE_LEN+9)  :: filename  ! path to multipole xs library
 
     ! For the time being, and I know this is a bit hacky, we just assume
     ! that the file will be zaid.h5.
     associate (nuc => nuclides(i_table))
 
-      write(zaid_string,'(I6.6)') nuc % zaid
-      filename = zaid_string // ".h5"
+      write(zaid_string, '(I6.6)') nuc % zaid
+      filename = trim(path_multipole) // zaid_string // ".h5"
 
       ! Check if Multipole library exists and is readable
       inquire(FILE=filename, EXIST=file_exists, READ=readable)
@@ -447,11 +446,11 @@ contains
         nuc % mp_present = .false.
         return
       elseif (readable(1:3) == 'NO') then
-        call fatal_error("Multipole library '" // trim(filename) // "' is not readable! &
-             &Change file permissions with chmod command.")
+        call fatal_error("Multipole library '" // trim(filename) // "' is not &
+             &readable! Change file permissions with chmod command.")
       end if
 
-      ! display message
+      ! Display message
       call write_message("Loading Multipole XS table: " // filename, 6)
 
       allocate(nuc % multipole)

src/global.F90

@@ -282,6 +282,7 @@ module global
 
   character(MAX_FILE_LEN) :: path_input            ! Path to input file
   character(MAX_FILE_LEN) :: path_cross_sections   ! Path to cross_sections.xml
+  character(MAX_FILE_LEN) :: path_multipole        ! Path to wmp library
   character(MAX_FILE_LEN) :: path_source = ''      ! Path to binary source
   character(MAX_FILE_LEN) :: path_state_point      ! Path to binary state point
   character(MAX_FILE_LEN) :: path_source_point     ! Path to binary source point

src/input_xml.F90

@@ -127,6 +127,21 @@ contains
       end if
     end if
 
+    ! Find the windowed multipole library
+    if (run_mode /= MODE_PLOTTING) then
+      if (.not. check_for_node(doc, "multipole_library") .and. &
+           run_mode /= MODE_PLOTTING) then
+        ! No library location specified in settings.xml, check
+        ! environment variable
+        call get_environment_variable("MULTIPOLE_LIBRARY", env_variable)
+        path_multipole = trim(env_variable)
+      else
+        call get_node_value(doc, "multipole_library", path_multipole)
+      end if
+      if (.not. ends_with(path_multipole, "/")) &
+           path_multipole = trim(path_multipole) // "/"
+    end if
+
     ! Set output directory if a path has been specified on the <output_path>
     ! element
     if (check_for_node(doc, "output_path")) then
@@ -1901,7 +1916,6 @@ contains
     type(Node), pointer :: doc => null()
     type(Node), pointer :: node_mat => null()
     type(Node), pointer :: node_dens => null()
-    type(Node), pointer :: node_temp => null()
     type(Node), pointer :: node_nuc => null()
     type(Node), pointer :: node_ele => null()
     type(Node), pointer :: node_sab => null()

src/multipole.F90

@@ -17,18 +17,19 @@ contains
 !===============================================================================
 
   subroutine multipole_read(filename, multipole, i_table)
-    character(len=*), intent(in)              :: filename  ! Filename of the multipole library to load
+    character(len=*), intent(in)              :: filename  ! Filename of the
+                                                           !  multipole library
+                                                           !  to load
     type(MultipoleArray), intent(out), target :: multipole ! The object to fill
-    integer, intent(in)                       :: i_table   ! index in nuclides/sab_tables
-
-    type(Nuclide),   pointer :: nuc => null()
+    integer, intent(in)                       :: i_table   ! index in nuclides/
+                                                           !  sab_tables
 
     integer(HID_T) :: file_id
     integer(HID_T) :: group_id
 
     ! Intermediate loading components
     integer :: NMT
-    integer :: i, j, k
+    integer :: i, j
     integer, allocatable :: MT(:)
     logical :: accumulated_fission
     character(len=3) :: MT_string

src/relaxng/settings.rnc

@@ -27,6 +27,8 @@ element settings {
 
   element cross_sections { xsd:string { maxLength = "255" } }? &
 
+  element multipole_library { xsd:string { maxLength = "255" } }? &
+
   element cutoff {
     (element weight { xsd:double } | attribute weight { xsd:double })? &
     (element weight_avg { xsd:double } | attribute weight_avg { xsd:double })?

src/relaxng/settings.rng

@@ -95,6 +95,13 @@
         </data>
       </element>
     </optional>
+    <optional>
+      <element name="multipole_library">
+        <data type="string">
+          <param name="maxLength">255</param>
+        </data>
+      </element>
+    </optional>
     <optional>
       <element name="cutoff">
         <interleave>