diff --git a/src/dryad/format/endf.hpp b/src/dryad/format/endf.hpp index e7983bd..dbe36c0 100644 --- a/src/dryad/format/endf.hpp +++ b/src/dryad/format/endf.hpp @@ -15,6 +15,8 @@ #include "dryad/format/endf/createTabulatedEnergyDistribution.hpp" #include "dryad/format/endf/createTabulatedEnergyDistributions.hpp" #include "dryad/format/endf/createTabulatedAverageEnergy.hpp" +#include "dryad/format/endf/createTabulatedFormFactor.hpp" +#include "dryad/format/endf/createTabulatedScatteringFunction.hpp" #include "dryad/format/endf/createReactionProduct.hpp" #include "dryad/format/endf/createReactionProducts.hpp" #include "dryad/format/endf/createReaction.hpp" diff --git a/src/dryad/format/endf/createTabulatedFormFactor.hpp b/src/dryad/format/endf/createTabulatedFormFactor.hpp new file mode 100644 index 0000000..5ac1649 --- /dev/null +++ b/src/dryad/format/endf/createTabulatedFormFactor.hpp @@ -0,0 +1,76 @@ +#ifndef NJOY_DRYAD_FORMAT_ENDF_CREATETABULATEDFORMFACTOR +#define NJOY_DRYAD_FORMAT_ENDF_CREATETABULATEDFORMFACTOR + +// system includes +#include + +// other includes +#include "tools/Log.hpp" +#include "dryad/format/createVector.hpp" +#include "dryad/format/endf/createBoundaries.hpp" +#include "dryad/format/endf/createInterpolants.hpp" +#include "dryad/TabulatedFormFactor.hpp" +#include "ENDFtk/section/27.hpp" +#include "ENDFtk/tree/Section.hpp" + +namespace njoy { +namespace dryad { +namespace format { +namespace endf { + + /** + * @brief Create a TabulatedFormFactor from a parsed ENDF section + */ + TabulatedFormFactor + createTabulatedFormFactor( const ENDFtk::section::Type< 27 >& section ) { + + if ( ( section.sectionNumber() != 505 ) && ( section.sectionNumber() != 506 ) ) { + + Log::error( "Tabulated form factors are only defined in MF27 MT505 and MT506, " + "got MT{} instead", section.sectionNumber() ); + throw std::exception(); + } + + try { + + Log::info( "Reading form factor data" ); + auto energies = createVector( section.X() ); + auto values = createVector( section.H() ); + auto boundaries = createBoundaries( section.boundaries() ); + auto interpolants = createInterpolants( section.interpolants() ); + return TabulatedFormFactor( + std::move( energies ), std::move( values ), + std::move( boundaries ), std::move( interpolants ) ); + } + catch ( ... ) { + + Log::info( "Error encountered while creating a tabulated scattering function" ); + throw; + } + } + + /** + * @brief Create a TabulatedFormFactor from an unparsed ENDF section + */ + TabulatedFormFactor + createTabulatedFormFactor( const ENDFtk::tree::Section& tree ) { + + if ( tree.fileNumber() == 27 ) { + + return createTabulatedFormFactor( tree.parse< 27 >() ); + } + else { + + Log::error( "The MAT{} MF{} MT{} section does not define a " + "tabulated form factor", tree.materialNumber(), + tree.fileNumber(), tree.sectionNumber() ); + throw std::exception(); + } + } + +} // endf namespace +} // format namespace +} // dryad namespace +} // njoy namespace + +#endif diff --git a/src/dryad/format/endf/createTabulatedScatteringFunction.hpp b/src/dryad/format/endf/createTabulatedScatteringFunction.hpp new file mode 100644 index 0000000..383e1a4 --- /dev/null +++ b/src/dryad/format/endf/createTabulatedScatteringFunction.hpp @@ -0,0 +1,76 @@ +#ifndef NJOY_DRYAD_FORMAT_ENDF_CREATETABULATEDSCATTERINGFUNCTION +#define NJOY_DRYAD_FORMAT_ENDF_CREATETABULATEDSCATTERINGFUNCTION + +// system includes +#include + +// other includes +#include "tools/Log.hpp" +#include "dryad/format/createVector.hpp" +#include "dryad/format/endf/createBoundaries.hpp" +#include "dryad/format/endf/createInterpolants.hpp" +#include "dryad/TabulatedScatteringFunction.hpp" +#include "ENDFtk/section/27.hpp" +#include "ENDFtk/tree/Section.hpp" + +namespace njoy { +namespace dryad { +namespace format { +namespace endf { + + /** + * @brief Create a TabulatedScatteringFunction from a parsed ENDF section + */ + TabulatedScatteringFunction + createTabulatedScatteringFunction( const ENDFtk::section::Type< 27 >& section ) { + + if ( ( section.sectionNumber() != 502 ) && ( section.sectionNumber() != 504 ) ) { + + Log::error( "Tabulated scattering functions are only defined in MF27 MT502 and MT504, " + "got MT{} instead", section.sectionNumber() ); + throw std::exception(); + } + + try { + + Log::info( "Reading scattering function data" ); + auto x = createVector( section.X() ); + auto values = createVector( section.H() ); + auto boundaries = createBoundaries( section.boundaries() ); + auto interpolants = createInterpolants( section.interpolants() ); + return TabulatedScatteringFunction( + std::move( x ), std::move( values ), + std::move( boundaries ), std::move( interpolants ) ); + } + catch ( ... ) { + + Log::info( "Error encountered while creating a tabulated scattering function" ); + throw; + } + } + + /** + * @brief Create a TabulatedScatteringFunction from an unparsed ENDF section + */ + TabulatedScatteringFunction + createTabulatedScatteringFunction( const ENDFtk::tree::Section& tree ) { + + if ( tree.fileNumber() == 27 ) { + + return createTabulatedScatteringFunction( tree.parse< 27 >() ); + } + else { + + Log::error( "The MAT{} MF{} MT{} section does not define a " + "tabulated scattering function", tree.materialNumber(), + tree.fileNumber(), tree.sectionNumber() ); + throw std::exception(); + } + } + +} // endf namespace +} // format namespace +} // dryad namespace +} // njoy namespace + +#endif diff --git a/src/dryad/format/endf/test/CMakeLists.txt b/src/dryad/format/endf/test/CMakeLists.txt index 1219918..9b32cb7 100644 --- a/src/dryad/format/endf/test/CMakeLists.txt +++ b/src/dryad/format/endf/test/CMakeLists.txt @@ -14,6 +14,8 @@ add_cpp_test( format.endf.createTabulatedAngularDistributions createTabulated add_cpp_test( format.endf.createTabulatedEnergyDistribution createTabulatedEnergyDistribution.test.cpp ) add_cpp_test( format.endf.createTabulatedEnergyDistributions createTabulatedEnergyDistributions.test.cpp ) add_cpp_test( format.endf.createTabulatedAverageEnergy createTabulatedAverageEnergy.test.cpp ) +add_cpp_test( format.endf.createTabulatedFormFactor createTabulatedFormFactor.test.cpp ) +add_cpp_test( format.endf.createTabulatedScatteringFunction createTabulatedScatteringFunction.test.cpp ) add_cpp_test( format.endf.createReactionProduct createReactionProduct.test.cpp ) add_cpp_test( format.endf.createReactionProducts createReactionProducts.test.cpp ) add_cpp_test( format.endf.createReaction createReaction.test.cpp ) diff --git a/src/dryad/format/endf/test/createTabulatedFormFactor.test.cpp b/src/dryad/format/endf/test/createTabulatedFormFactor.test.cpp new file mode 100644 index 0000000..ef8ef1f --- /dev/null +++ b/src/dryad/format/endf/test/createTabulatedFormFactor.test.cpp @@ -0,0 +1,65 @@ +// include Catch2 +#include +#include +using Catch::Matchers::WithinRel; + +// what we are testing +#include "dryad/format/endf/createTabulatedFormFactor.hpp" + +// other includes +#include "ENDFtk/tree/fromFile.hpp" + +// convenience typedefs +using namespace njoy::dryad; + +void verifyChunk( const TabulatedFormFactor& ); + +SCENARIO( "createTabulatedFormFactor" ) { + + GIVEN( "ENDF MF3 sections" ) { + + auto tape = njoy::ENDFtk::tree::fromFile( "photoat-001_H_000.endf" ); + auto section = tape.materials().front().section( 27, 505 ); + + WHEN( "a single unparsed MF27 section is given" ) { + + THEN( "it can be converted" ) { + + auto chunk = format::endf::createTabulatedFormFactor( section ); + + verifyChunk( chunk ); + } // THEN + } // WHEN + + WHEN( "a single parsed MF27 section is given" ) { + + THEN( "it can be converted" ) { + + auto chunk = format::endf::createTabulatedFormFactor( section.parse< 27 >() ); + + verifyChunk( chunk ); + } // THEN + } // WHEN + } // GIVEN +} // SCENARIO + +void verifyChunk( const TabulatedFormFactor& chunk ) { + + CHECK( true == chunk.isLinearised() ); + CHECK( 297 == chunk.numberPoints() ); + CHECK( 1 == chunk.numberRegions() ); + CHECK( 297 == chunk.energies().size() ); + CHECK( 297 == chunk.values().size() ); + CHECK( 1 == chunk.boundaries().size() ); + CHECK( 1 == chunk.interpolants().size() ); + CHECK( 296 == chunk.boundaries()[0] ); + CHECK( InterpolationType::LinearLinear == chunk.interpolants()[0] ); + CHECK_THAT( 1, WithinRel( chunk.energies()[0] ) ); + CHECK_THAT( 2, WithinRel( chunk.energies()[1] ) ); + CHECK_THAT( 9549925.86, WithinRel( chunk.energies()[295] ) ); + CHECK_THAT( 10000000, WithinRel( chunk.energies()[296] ) ); + CHECK_THAT( 0, WithinRel( chunk.values()[0] ) ); + CHECK_THAT( 0, WithinRel( chunk.values()[1] ) ); + CHECK_THAT( 8.9767e-15, WithinRel( chunk.values()[295] ) ); + CHECK_THAT( 0, WithinRel( chunk.values()[296] ) ); +} diff --git a/src/dryad/format/endf/test/createTabulatedScatteringFunction.test.cpp b/src/dryad/format/endf/test/createTabulatedScatteringFunction.test.cpp new file mode 100644 index 0000000..8df94dc --- /dev/null +++ b/src/dryad/format/endf/test/createTabulatedScatteringFunction.test.cpp @@ -0,0 +1,65 @@ +// include Catch2 +#include +#include +using Catch::Matchers::WithinRel; + +// what we are testing +#include "dryad/format/endf/createTabulatedScatteringFunction.hpp" + +// other includes +#include "ENDFtk/tree/fromFile.hpp" + +// convenience typedefs +using namespace njoy::dryad; + +void verifyChunk( const TabulatedScatteringFunction& ); + +SCENARIO( "createTabulatedScatteringFunction" ) { + + GIVEN( "ENDF MF3 sections" ) { + + auto tape = njoy::ENDFtk::tree::fromFile( "photoat-001_H_000.endf" ); + auto section = tape.materials().front().section( 27, 502 ); + + WHEN( "a single unparsed MF27 section is given" ) { + + THEN( "it can be converted" ) { + + auto chunk = format::endf::createTabulatedScatteringFunction( section ); + + verifyChunk( chunk ); + } // THEN + } // WHEN + + WHEN( "a single parsed MF27 section is given" ) { + + THEN( "it can be converted" ) { + + auto chunk = format::endf::createTabulatedScatteringFunction( section.parse< 27 >() ); + + verifyChunk( chunk ); + } // THEN + } // WHEN + } // GIVEN +} // SCENARIO + +void verifyChunk( const TabulatedScatteringFunction& chunk ) { + + CHECK( true == chunk.isLinearised() ); + CHECK( 1253 == chunk.numberPoints() ); + CHECK( 1 == chunk.numberRegions() ); + CHECK( 1253 == chunk.inverseLengths().size() ); + CHECK( 1253 == chunk.values().size() ); + CHECK( 1 == chunk.boundaries().size() ); + CHECK( 1 == chunk.interpolants().size() ); + CHECK( 1252 == chunk.boundaries()[0] ); + CHECK( InterpolationType::LinearLinear == chunk.interpolants()[0] ); + CHECK_THAT( 0, WithinRel( chunk.inverseLengths()[0] ) ); + CHECK_THAT( 0.001, WithinRel( chunk.inverseLengths()[1] ) ); + CHECK_THAT( 512000000, WithinRel( chunk.inverseLengths()[1251] ) ); + CHECK_THAT( 1e+9, WithinRel( chunk.inverseLengths()[1252] ) ); + CHECK_THAT( 1, WithinRel( chunk.values()[0] ) ); + CHECK_THAT( 1, WithinRel( chunk.values()[1] ) ); + CHECK_THAT( 1.1908e-37, WithinRel( chunk.values()[1251] ) ); + CHECK_THAT( 8.1829e-39, WithinRel( chunk.values()[1252] ) ); +} diff --git a/src/dryad/format/endf/test/resources/photoat-001_H_000.endf b/src/dryad/format/endf/test/resources/photoat-001_H_000.endf new file mode 100644 index 0000000..5ff4656 --- /dev/null +++ b/src/dryad/format/endf/test/resources/photoat-001_H_000.endf @@ -0,0 +1,2831 @@ + $Rev:: 1494 $ $Date:: 2018-02-01#$ 1 0 0 + 1000.00000 .999242000 -1 0 0 3 100 1451 + 0.0 0.0 0 0 0 6 100 1451 + 0.0 1.0000E+11 0 0 3 8 100 1451 + 0.0 0.0 0 0 147 13 100 1451 + 1-H - 0 NDS,IAEA Eval-Dec17 D.E.Cullen, et al. 100 1451 + NDS-IAEA-225 DIST-FEB18 100 1451 +----ENDF/B-VIII.0 MATERIAL 100 100 1451 +----- PHOTO-ATOMIC INTERACTION DATA 100 1451 +------ ENDF/B-6 100 1451 + ================================================================= 100 1451 + The Livermore Evaluated Photon Data Library (EPDL97) in the 100 1451 + ENDF-6 Format. 100 1451 + ================================================================= 100 1451 + Contents 100 1451 + ================================================================= 100 1451 + MF/MT Description 100 1451 + ================================================================= 100 1451 + 23/501 Total cross sections 100 1451 + 23/502 Coherent scattering cross sections 100 1451 + 23/504 Incoherent scattering cross sections 100 1451 + 23/515 Pair production cross sections, Electron field 100 1451 + 23/516 Pair production cross sections, Total 100 1451 + 23/517 Pair production cross sections, Nuclear field 100 1451 + 23/522 Total photoionization cross section 100 1451 + 23/534 K (1S1/2) Photoionization subshell cross section 100 1451 + ================================================================= 100 1451 + 27/502 Coherent scattering form factors 100 1451 + 27/504 Incoherent scattering functions 100 1451 + 27/505 Imaginary anomalous scattering factor 100 1451 + 27/506 Real anomalous scattering factor 100 1451 + ================================================================= 100 1451 + Warning 100 1451 + ================================================================= 100 1451 + MF/MT combinations used to define photoionization subshell cross 100 1451 + sections (MF=23, MT=534-572) and coherent anomalous scattering 100 1451 + factors (MF=27, MT=505 AND 506) are newly defined MF/MT numbers 100 1451 + for ENDF/B-VI that did not exist in earlier versions of ENDF/B. 100 1451 + If you are not prepared to use this data you need merely delete 100 1451 + it and all of the remaining data will still be consistent and 100 1451 + equivalent to the types of data in earlier versions of ENDF/B. 100 1451 + However, this will limit the range of problems to which this 100 1451 + data can be applied (see: ref. 1 for details). 100 1451 + ================================================================= 100 1451 + Definition of new types of data 100 1451 + ================================================================= 100 1451 + 1) The total photoionization cross section is equal to the sum 100 1451 + of the photoionization subshell cross sections. 100 1451 + 100 1451 + For each subshell on the second line of a section the C1 and 100 1451 + C2 fields are defined as, 100 1451 + 100 1451 + EPE = The photoionization edge energy (similar to Q-value) 100 1451 + EFL = The fluorescence yield (eV/photoionization) 100 1451 + 100 1451 + 2) The angular distribution of coherently scattered photons is, 100 1451 + 100 1451 + S(E,MU) = 3*T/8*(1 + MU**2)*((FF(M)+F1(E))**2+(F2(E))**2) 100 1451 + 100 1451 + S(E,MU) = Angular distributions (barns per unit cosine) 100 1451 + T = The Thomson cross section 100 1451 + MU = The cosine of the scattering angle 100 1451 + FF(M) = The atomic form factor 100 1451 + M = Momentum transfer = SIN(THETA/2)/LAMBDA/4*PI 100 1451 + F1(E) = The real anomalous scattering factor 100 1451 + F2(E) = The imaginary anomalous scattering factor 100 1451 + 100 1451 + F1(E) and F2(E) are isotropic. 100 1451 + 100 1451 + When F1(E) = F2(E) = 0 this reduces to the result obtained 100 1451 + using only form factors (the older ENDF/B convention). 100 1451 + ================================================================= 100 1451 + Differences between EPDL97 and the data base presented here 100 1451 + ================================================================= 100 1451 + 1) Energy range - EPDL97 - 1 eV to 100 GeV 100 1451 + Here - 1 eV TO 100 GeV (previously 100 MeV) 100 1451 + 2) Type of Data - EPDL97 - Photon interaction including 100 1451 + photoexcitation 100 1451 + Here - Photon interaction - ENDF/B-VI has 100 1451 + no provision for photoexcitation 100 1451 + 3) Secondary E - EPDL97 - Average energy of each secondary 100 1451 + (photons, electrons, positrons) 100 1451 + HERE - No secondary energy data 100 1451 + 4) Interpolation- EPDL97 - Cross sections are Log X vs. Log Y 100 1451 + interpolable - the total cross 100 1451 + section is not included 100 1451 + - Form factors and scattering functions 100 1451 + are Log X vs. Log y, except first 100 1451 + interval. 100 1451 + - Anomalous scattering factors linearly 100 1451 + interpolable (they can be negative) 100 1451 + Here - Up through ENDF/B-V photon interaction 100 1451 + cross sections were Log X vs. Log Y. 100 1451 + - For the first two Mods. of ENDF/B-VI 100 1451 + in order to consistently define the 100 1451 + total cross sections at ALL energies 100 1451 + all cross sections were linearized. 100 1451 + This was NOT a good idea. 100 1451 + - Starting with Mod. 3, cross sections 100 1451 + are left in Log X vs. Log. Y form so 100 1451 + that they are IDENTICAL to what's in 100 1451 + EPDL97. 100 1451 + The total is defined ONLY at the 100 1451 + energies tabulated in any other cross 100 1451 + section. 100 1451 + WARNING - As a result the total cross section 100 1451 + MUST NOT be interpolated to define the 100 1451 + total between tabulated energies. The 100 1451 + ONLY consist way to define the total 100 1451 + between tabulated energies is to 100 1451 + interpolate all of the partials and 100 1451 + add them up. 100 1451 + ================================================================= 100 1451 + References 100 1451 + ================================================================= 100 1451 + 1) D.E. Cullen, M.H. Chen, J.H. Hubbell, S.T. Perkins, 100 1451 + E.F. Plechaty, J.A. Rathkopf and J.H. Scofield, Tables and 100 1451 + graphs of photon interaction cross sections from 10 eV to 100 100 1451 + GeV derived from the LLNL Evaluated Photon data library (EPDL), 100 1451 + UCRL-50400, Vol. 6, Rev. 4, Part A: Z = 1 to 50 and Part B: 100 1451 + Z = 51 to 100, Lawrence Livermore National Laboratory (1989) 100 1451 + 100 1451 + 2) D.E. Cullen, J.H. Hubbell and L.D. Kissel, EPDL97: the 100 1451 + Evaluated Photon Data Library, '97 Version, UCRL-50400, Vol. 6, 100 1451 + Rev. 5, Lawrence Livermore National Laboratory (1997) 100 1451 + 100 1451 + 3) D.E. Cullen "A Survey of Atomic Binding Energies for use 100 1451 + in EPICS2017" ,IAEA-NDS-224, (2017), Nuclear Data Section, 100 1451 + IAEA, Vienna, Austria 100 1451 + 100 1451 + 4) D.E. Cullen "A Survey of Photon Cross Section Data for use 100 1451 + in EPICS2017" ,IAEA-NDS-225, (2017), Nuclear Data Section, 100 1451 + IAEA, Vienna, Austria 100 1451 + 100 1451 + These are the primary references to the contents of this library 100 1451 + and they contain a complete list of references to the sources 100 1451 + of data used in this library, methods of evaluation, accuracy 100 1451 + of the data, etc. 100 1451 + ================================================================= 100 1451 + History 100 1451 + ================================================================= 100 1451 + 1) Oct. 1989 - Initial Release 100 1451 + 2) Aug. 1990 - Updated Photoelectic (total+shellS) 100 1451 + 3) July 1997 - Complete re-evaluation 100 1451 + 4) Sept.2014 - Updated based on recently published data. 100 1451 + - Insured Standard C, C++, FORTRAN format 100 1451 + 5) Nov. 2017 - New Binding Energies (see, ref. 3) 100 1451 + - New Photoelectric and Coherent Cross Sections 100 1451 + - New Anomalous Scattering Factors (see, ref. 4) 100 1451 + - ALL Cross Sections Lin-Lin Interpolable 100 1451 + ================================================================= 100 1451 + **************** Program DICTIN (VERSION 2017-1) **************** 100 1451 + 1 451 164 3 100 1451 + 23 501 677 3 100 1451 + 23 502 124 3 100 1451 + 23 504 135 3 100 1451 + 23 515 76 3 100 1451 + 23 516 159 3 100 1451 + 23 517 106 3 100 1451 + 23 522 305 3 100 1451 + 23 534 305 3 100 1451 + 27 502 421 3 100 1451 + 27 504 136 3 100 1451 + 27 505 102 3 100 1451 + 27 506 102 3 100 1451 + 100 1 0 + 100 0 0 + 1000.00000 .999242000 0 0 0 0 10023501 + 0.0 0.0 0 0 1 2021 10023501 + 2021 2 10023501 + 1.00000000 4.62084E-6 1.05924839 8.74720E-6 1.10597719 1.20021E-5 10023501 + 1.14237171 1.45375E-5 1.19922131 1.84983E-5 1.25890000 2.26569E-5 10023501 + 1.33350268 2.78564E-5 1.39234189 3.19580E-5 1.43816887 3.51530E-5 10023501 + 1.50975292 4.01446E-5 1.58490000 4.53857E-5 1.67881736 5.19373E-5 10023501 + 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