Adding GENDF Capabilities to ENDFtk

CMakeLists.txt

@@ -771,7 +771,7 @@ target_sources( ENDFtk INTERFACE "${CMAKE_CURRENT_SOURCE_DIR}/src/ENDFtk.hpp"
              "${CMAKE_CURRENT_SOURCE_DIR}/src/ENDFtk/syntaxTree/File/src/parse.hpp"
              "${CMAKE_CURRENT_SOURCE_DIR}/src/ENDFtk/syntaxTree/Section/src/ctor.hpp"
              "${CMAKE_CURRENT_SOURCE_DIR}/src/ENDFtk/syntaxTree/Section/src/findEnd.hpp"
-             "${CMAKE_CURRENT_SOURCE_DIR}/src/ENDFtk/syntaxTree/Section/src/parse.hpp"
+             "${CMAKE_CURRENT_SOURCE_DIR}/src/ENDFtk/syntaxTree/Section/src/parse-endf.hpp"
              "${CMAKE_CURRENT_SOURCE_DIR}/src/ENDFtk/syntaxTree/Tape/src/createMap.hpp"
              "${CMAKE_CURRENT_SOURCE_DIR}/src/ENDFtk/syntaxTree/Tape/src/materialNumber.hpp"
              "${CMAKE_CURRENT_SOURCE_DIR}/src/ENDFtk/syntaxTree/Tape/src/ctor.hpp"
@@ -926,10 +926,15 @@ if( NOT is_subproject )
         add_subdirectory( src/ENDFtk/section/8/457/DiscreteSpectrum/test )
         add_subdirectory( src/ENDFtk/section/Base/test )
         add_subdirectory( src/ENDFtk/section/BaseWithoutMT/test )
+        add_subdirectory( src/ENDFtk/section/GendfBase/test )
+        add_subdirectory( src/ENDFtk/section/Gendf3/test )
+        add_subdirectory( src/ENDFtk/section/Gendf6/test )
         add_subdirectory( src/ENDFtk/syntaxTree/File/test )
         add_subdirectory( src/ENDFtk/syntaxTree/Material/test )
+        add_subdirectory( src/ENDFtk/syntaxTree/GendfMaterial/test )
         add_subdirectory( src/ENDFtk/syntaxTree/Section/test )
         add_subdirectory( src/ENDFtk/syntaxTree/Tape/test )
+        add_subdirectory( src/ENDFtk/GendfDataRecord/test )
     endif() 
 endif()
 
@@ -949,4 +954,4 @@ install( DIRECTORY src// DESTINATION include
          FILES_MATCHING REGEX ".*\.h[+][+]$|.*\.hxx$|.*\.hpp$|.*\.hh$|.*\.h$"  )
 
                     INCLUDE(CPack)
-
+

src/ENDFtk.hpp

@@ -72,6 +72,8 @@ using TAB1 = TabulationRecord;
 
 #include "ENDFtk/InterpolationSequenceRecord.hpp"
 
+#include "ENDFtk/GendfDataRecord.hpp"
+
 #include "ENDFtk/resonanceParameters.hpp"
 
 #include "ENDFtk/section.hpp"

src/ENDFtk/GendfDataRecord.hpp

@@ -0,0 +1,46 @@
+class GendfDataRecord : protected ListRecord {
+
+protected:
+
+  int num_legendre_;
+  int num_sigma0_;
+
+public:
+
+  /* constructor */
+  #include "ENDFtk/GendfDataRecord/src/ctor.hpp"
+
+  /* getters */
+  double temperature() const { return this->C1(); };
+  int NG2() const { return this->L1(); }
+  int numSecondaryPositions() const { return NG2(); }
+  int IG2LO() const { return this->L2(); }
+  int lowestGroup() const { return IG2LO(); };
+  int IG() const { return this->N2(); }
+  int group() const { return IG(); }
+
+  /*
+   * @brief Return the flux values.
+   * @note  All GENDF data records (aside from MFD 1&5) include a
+   *        matrix of the flux computed by NJOY for the group,
+   *        given in an NLxNZ matrix.  This results in a large degree
+   *        of redundancy.
+   */
+  auto flux() const { 
+    return this->list()
+      | ranges::view::take_exactly( num_legendre_ * num_sigma0_ );
+  }
+
+  /*
+   * @brief Return the non-flux values.
+   * @note  Included in the values is one of:
+   *        - vector cross sections (NLxNZ)
+   *        - ratio and cross sections (both NLxNZ)
+   *        - matrix elements (NLxNZxNG)
+   */
+  auto values() const {
+    return this->list()
+      | ranges::view::drop_exactly( num_legendre_ * num_sigma0_ );
+  }
+
+};

src/ENDFtk/GendfDataRecord/src/ctor.hpp

@@ -0,0 +1,12 @@
+template< typename Iterator >
+GendfDataRecord( Iterator& it,
+                 const Iterator& end,
+                 long& lineNumber,
+                 int num_legendre,
+                 int num_sigma0,
+                 int MAT,
+                 int MF,
+                 int MT )
+  : ListRecord( it, end, lineNumber, MAT, MF, MT ),
+    num_legendre_( num_legendre ),
+    num_sigma0_( num_sigma0 ) {}

src/ENDFtk/GendfDataRecord/test/CMakeLists.txt

@@ -0,0 +1,14 @@
+
+add_executable( ENDFtk.GendfDataRecord.test GendfDataRecord.test.cpp )
+target_compile_options( ENDFtk.GendfDataRecord.test PRIVATE ${${PREFIX}_common_flags}
+$<$<BOOL:${strict}>:${${PREFIX}_strict_flags}>$<$<CONFIG:DEBUG>:
+${${PREFIX}_DEBUG_flags}
+$<$<BOOL:${coverage}>:${${PREFIX}_coverage_flags}>>
+$<$<CONFIG:RELEASE>:
+${${PREFIX}_RELEASE_flags}
+$<$<BOOL:${link_time_optimization}>:${${PREFIX}_link_time_optimization_flags}>
+$<$<BOOL:${nonportable_optimization}>:${${PREFIX}_nonportable_optimization_flags}>>
+
+${CXX_appended_flags} ${ENDFtk_appended_flags} )
+target_link_libraries( ENDFtk.GendfDataRecord.test PUBLIC ENDFtk ) 
+add_test( NAME ENDFtk.GendfDataRecord COMMAND ENDFtk.GendfDataRecord.test )

src/ENDFtk/GendfDataRecord/test/GendfDataRecord.test.cpp

@@ -0,0 +1,46 @@
+#define CATCH_CONFIG_MAIN
+
+#include "catch.hpp"
+#include "ENDFtk.hpp"
+
+using namespace njoy::ENDFtk;
+
+
+std::string getMFD3Record();
+
+
+SCENARIO( "reading a GendfDataRecord" ) {
+  GIVEN( "a string representation" ) {
+    WHEN( "a valid record is given" ) {
+
+      std::string buffer = getMFD3Record();
+
+      auto begin = buffer.begin();
+      auto end = buffer.end();
+      long int lineNo = 2;
+
+      THEN( "the object can be created" ) {
+        GendfDataRecord record( begin, end, lineNo, 1, 1, 9228, 3, 2 );
+
+        // check data
+        CHECK( record.temperature() == Approx(293.6) );
+        CHECK( record.NG2() == 2 );
+        CHECK( record.numSecondaryPositions() == 2 );
+        CHECK( record.IG2LO() == 1 );
+        CHECK( record.lowestGroup() == 1 );
+        CHECK( record.IG() == 1 );
+        CHECK( record.group() == 1);
+        CHECK( record.flux()[0] == Approx(8.86484e+4) );
+        CHECK( record.values()[0] == Approx(14.69141) );
+      }
+    }
+  }
+}
+
+
+std::string getMFD3Record() {
+  return
+    " 2.936000+2 0.000000+0          2          1          2          19228 3  2    2\n"
+    " 8.864840+4 1.469141+1                                            9228 3  2    3\n";
+}
+

src/ENDFtk/section.hpp

@@ -16,4 +16,13 @@ class Type;
 #include "ENDFtk/section/8.hpp"
 #include "ENDFtk/section/12.hpp"
 #include "ENDFtk/section/13.hpp"
+
+#include "ENDFtk/section/GendfBase.hpp"
+
+template< int MF, int... OptionalMT >
+class GendfType;
+
+#include "ENDFtk/section/Gendf3.hpp"
+#include "ENDFtk/section/Gendf6.hpp"
+
 }

src/ENDFtk/section/Gendf3.hpp

@@ -0,0 +1,29 @@
+template<>
+class GendfType< 3 > : protected GendfBase {
+
+protected:
+
+
+public:
+
+  /* constructor */
+  #include "ENDFtk/section/Gendf3/src/ctor.hpp"
+
+  /* methods */
+  #include "ENDFtk/section/Gendf3/src/getCrossSection.hpp"
+
+  /* getters inherited from GendfBase */
+  using GendfBase::legendreOrder;
+  using GendfBase::numLegendre;
+  using GendfBase::numSigma0;
+  using GendfBase::breakupFlag;
+  using GendfBase::numGroups;
+  using GendfBase::temperature;
+
+  /* getters inherited from Base */
+  using GendfBase::MT;
+  using GendfBase::ZA;
+  using GendfBase::AWR;
+  using GendfBase::atomicWeightRatio;
+
+};

src/ENDFtk/section/Gendf3/src/ctor.hpp

@@ -0,0 +1,15 @@
+template< typename BufferIterator >
+GendfType( HeadRecord& head,
+           BufferIterator& begin,
+           const BufferIterator& end,
+           long& lineNumber,
+           int MAT )
+    : GendfBase( head, begin, end, lineNumber, MAT ) {
+
+  // TODO: Add support for ratio quantities
+  if( data_.at(num_groups_).NG2() == 3 ) {
+    Log::info( "ENDFtk does not yet support ratio quantities." );
+    throw std::exception();
+  }
+
+}

src/ENDFtk/section/Gendf3/src/getCrossSection.hpp

@@ -0,0 +1,44 @@
+/*
+ * @brief Return cross section value.
+ * @param group GENDF group index (1-based, low group = low energy)
+ * @param order Legendre order
+ * @param idil  Index of dilution (0-based)
+ */
+double getCrossSection( int group,
+                        int order,
+                        int idil ) {
+
+  // error checking
+  if( order > legendreOrder() ) {
+    Log::info( "{} is greater than Legendre order of dataset ({})",
+               order, legendreOrder() );
+    throw std::exception();
+  }
+  else if( idil >= num_sigma0_ ) {
+    Log::info( "Index {} exceeds number of dilutions in dataset ({})",
+               idil, num_sigma0_ );
+    throw std::exception();
+  }
+  else if( group <= 0 or group > num_groups_ ) {
+    Log::info( "Group {} is invalid with {} groups",
+               group, num_groups_ );
+    throw std::exception();
+  }
+
+  // group not in dataset
+  if( data_.count( group ) == 0 )
+    return 0.0;
+
+  // select dilution and legendre order from dataset
+  auto data = data_.at(group).values();
+  return data[numLegendre()*idil + order];
+
+}
+
+/*
+ * @brief Return cross section value.  Assume l=0, idil=0.
+ * @param group GENDF group index (1-based, low group = low energy)
+ */
+double getCrossSection( int group ) {
+  return getCrossSection( group, 0, 0 );
+}

src/ENDFtk/section/Gendf3/test/CMakeLists.txt

@@ -0,0 +1,14 @@
+
+add_executable( ENDFtk.section.Gendf3.test Gendf3.test.cpp )
+target_compile_options( ENDFtk.section.Gendf3.test PRIVATE ${${PREFIX}_common_flags}
+$<$<BOOL:${strict}>:${${PREFIX}_strict_flags}>$<$<CONFIG:DEBUG>:
+${${PREFIX}_DEBUG_flags}
+$<$<BOOL:${coverage}>:${${PREFIX}_coverage_flags}>>
+$<$<CONFIG:RELEASE>:
+${${PREFIX}_RELEASE_flags}
+$<$<BOOL:${link_time_optimization}>:${${PREFIX}_link_time_optimization_flags}>
+$<$<BOOL:${nonportable_optimization}>:${${PREFIX}_nonportable_optimization_flags}>>
+
+${CXX_appended_flags} ${ENDFtk_appended_flags} )
+target_link_libraries( ENDFtk.section.Gendf3.test PUBLIC ENDFtk ) 
+add_test( NAME ENDFtk.section.Gendf3 COMMAND ENDFtk.section.Gendf3.test )

src/ENDFtk/section/Gendf3/test/Gendf3.test.cpp

@@ -0,0 +1,84 @@
+#define CATCH_CONFIG_MAIN
+
+#include "catch.hpp"
+#include "ENDFtk.hpp"
+
+using namespace njoy::ENDFtk;
+
+
+std::string getSection();
+
+
+SCENARIO( "creating a GendfBase object" ) {
+  GIVEN( "a string representation of a GendfSection" ) {
+    WHEN( "a valid section is given" ) {
+
+      std::string buffer = getSection();
+
+      auto begin = buffer.begin();
+      auto end = buffer.end();
+      long lineNo = 0;
+      int MAT = 9237;
+      HeadRecord head(begin, end, lineNo);
+
+      THEN( "the object can be created" ) {
+        section::GendfType<3> chunk(head, begin, end, lineNo, MAT );
+
+        // head record parameter getters
+        CHECK( chunk.legendreOrder() == 1 );
+        CHECK( chunk.numLegendre() == 2 );
+        CHECK( chunk.numSigma0() == 2 );
+        CHECK( chunk.breakupFlag() == 0 );
+        CHECK( chunk.numGroups() == 10 );
+
+        // check temperature
+        CHECK( chunk.temperature() == Approx(293.6) );
+
+        // check data
+        CHECK( chunk.getCrossSection(1) == 0.0 );
+        CHECK( chunk.getCrossSection(10) == Approx(10.46994) );
+        CHECK( chunk.getCrossSection(2, 1, 0) == Approx(15.18365) );
+        CHECK( chunk.getCrossSection(2, 0, 1) == Approx(15.17064) );
+        CHECK_THROWS( chunk.getCrossSection(1, 3, 0) );
+        CHECK_THROWS( chunk.getCrossSection(1, 0, 3) );
+        CHECK_THROWS( chunk.getCrossSection(0) );
+
+      }
+    }
+  }
+}
+
+
+std::string getSection() {
+  return
+    " 9.223800+4 0.000000+0          2          2          0         109237 3  1    1\n"
+    " 2.936000+2 0.000000+0          2          1          8          29237 3  1    5\n"
+    " 4.076628+5 4.076628+5 2.707485+5 1.798684+5 1.518365+1 1.518365+19237 3  1    6\n"
+    " 1.517064+1 1.515778+1                                            9237 3  1    7\n"
+    " 2.936000+2 0.000000+0          2          1          8          39237 3  1    8\n"
+    " 3.325475+5 3.325475+5 2.276034+5 1.557802+5 1.383334+1 1.383334+19237 3  1    9\n"
+    " 1.383249+1 1.383164+1                                            9237 3  1   10\n"
+    " 2.936000+2 0.000000+0          2          1          8          49237 3  1   11\n"
+    " 2.704187+6 2.704187+6 1.908900+6 1.347643+6 1.250311+1 1.250311+19237 3  1   12\n"
+    " 1.249862+1 1.249418+1                                            9237 3  1   13\n"
+    " 2.936000+2 0.000000+0          2          1          8          59237 3  1   14\n"
+    " 9.182484+5 9.182484+5 6.589042+5 4.728086+5 1.180808+1 1.180808+19237 3  1   15\n"
+    " 1.180798+1 1.180788+1                                            9237 3  1   16\n"
+    " 2.936000+2 0.000000+0          2          1          8          69237 3  1   17\n"
+    " 1.831983+6 1.831983+6 1.323545+6 9.562210+5 1.152468+1 1.152468+19237 3  1   18\n"
+    " 1.152446+1 1.152423+1                                            9237 3  1   19\n"
+    " 2.936000+2 0.000000+0          2          1          8          79237 3  1   20\n"
+    " 1.611270+6 1.611270+6 1.171801+6 8.521988+5 1.125120+1 1.125120+19237 3  1   21\n"
+    " 1.125110+1 1.125099+1                                            9237 3  1   22\n"
+    " 2.936000+2 0.000000+0          2          1          8          89237 3  1   23\n"
+    " 2.150370+6 2.150370+6 1.573657+6 1.151619+6 1.099457+1 1.099457+19237 3  1   24\n"
+    " 1.099439+1 1.099421+1                                            9237 3  1   25\n"
+    " 2.936000+2 0.000000+0          2          1          8          99237 3  1   26\n"
+    " 1.677811+6 1.677811+6 1.236346+6 9.110428+5 1.071231+1 1.071231+19237 3  1   27\n"
+    " 1.071217+1 1.071202+1                                            9237 3  1   28\n"
+    " 2.936000+2 0.000000+0          2          1          8         109237 3  1   29\n"
+    " 9.702869+5 9.702869+5 7.192670+5 5.331894+5 1.046994+1 1.046994+19237 3  1   30\n"
+    " 1.046982+1 1.046969+1                                            9237 3  1   31\n"
+    "                                                                  9237 3  099999\n";
+
+}

src/ENDFtk/section/Gendf6.hpp

@@ -0,0 +1,29 @@
+template<>
+class GendfType< 6 > : protected GendfBase {
+
+protected:
+
+
+public:
+
+  /* constructor */
+  #include "ENDFtk/section/Gendf6/src/ctor.hpp"
+
+  /* methods */
+  #include "ENDFtk/section/Gendf6/src/getMatrixElement.hpp"
+
+  /* getters inherited from GendfBase */
+  using GendfBase::legendreOrder;
+  using GendfBase::numLegendre;
+  using GendfBase::numSigma0;
+  using GendfBase::breakupFlag;
+  using GendfBase::numGroups;
+  using GendfBase::temperature;
+
+  /* getters inherited from Base */
+  using GendfBase::MT;
+  using GendfBase::ZA;
+  using GendfBase::AWR;
+  using GendfBase::atomicWeightRatio;
+
+};