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Adding the compton profile
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‎CMakeLists.txt‎

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@@ -153,6 +153,7 @@ if(ACEtk.python)
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python/src/block/IncoherentScatteringFunctionBlock.python.cpp
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python/src/block/CoherentFormFactorBlock.python.cpp
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python/src/block/PhotoAtomicHeatingNumbersBlock.python.cpp
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python/src/block/PhotoAtomicComptonProfile.python.cpp
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python/src/ContinuousEnergyTable.python.cpp
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python/src/DosimetryTable.python.cpp
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python/src/ThermalScatteringTable.python.cpp

‎cmake/unit_testing.cmake‎

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@@ -82,6 +82,7 @@ add_subdirectory( src/ACEtk/block/PhotoAtomicPrincipalCrossSectionBlock/test )
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add_subdirectory( src/ACEtk/block/IncoherentScatteringFunctionBlock/test )
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add_subdirectory( src/ACEtk/block/CoherentFormFactorBlock/test )
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add_subdirectory( src/ACEtk/block/PhotoAtomicHeatingNumbersBlock/test )
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add_subdirectory( src/ACEtk/block/PhotoAtomicComptonProfile/test )
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add_subdirectory( src/ACEtk/details/verify/CDF/test )
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add_subdirectory( src/ACEtk/details/verify/Positive/test )
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add_subdirectory( src/ACEtk/details/verify/Sorted/test )

‎python/src/ACEtk.python.cpp‎

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@@ -95,6 +95,7 @@ namespace block {
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void wrapIncoherentScatteringFunctionBlock( python::module&, python::module& );
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void wrapCoherentFormFactorBlock( python::module&, python::module& );
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void wrapPhotoAtomicHeatingNumbersBlock( python::module&, python::module& );
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void wrapPhotoAtomicComptonProfile( python::module&, python::module& );
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}
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// declarations - ACE table types
@@ -185,6 +186,7 @@ PYBIND11_MODULE( ACEtk, module ) {
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block::wrapProbabilityTable( module, viewmodule );
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block::wrapThermalScatteringDiscreteCosines( module, viewmodule );
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block::wrapThermalScatteringDiscreteCosinesWithProbability( module, viewmodule );
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block::wrapPhotoAtomicComptonProfile( module, viewmodule );
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// wrap ACE table blocks
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block::wrapPrincipalCrossSectionBlock( module, viewmodule );

‎python/src/block/PhotoAtomicComptonProfile.python.cpp‎

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// system includes
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#include <pybind11/pybind11.h>
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#include <pybind11/stl.h>
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// local includes
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#include "ACEtk/block/PhotoAtomicComptonProfile.hpp"
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#include "views.hpp"
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#include "definitions.hpp"
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// namespace aliases
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namespace python = pybind11;
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namespace block {
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void wrapPhotoAtomicComptonProfile( python::module& module, python::module& ) {
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// type aliases
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using Block = njoy::ACEtk::block::PhotoAtomicComptonProfile;
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// wrap views created by this block
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// create the block
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python::class_< Block > block(
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module,
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"PhotoAtomicComptonProfile",
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"Tabulated Compton profile data for a given electron shell\n\n"
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"The PhotoAtomicComptonProfile class contains the probability density\n"
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"function (PDF) and cumulative density function (CDF) as a function of\n"
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"momentum. It is used in the LSWD block."
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);
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// wrap the block
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block
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.def(
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python::init< int, std::vector< double >, std::vector< double >,
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std::vector< double > >(),
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python::arg( "interpolation" ), python::arg( "momentum" ),
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python::arg( "pdf" ), python::arg( "cdf" ),
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"Initialise the block\n\n"
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"Arguments:\n"
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" self the block\n"
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" interpolation the interpolation type\n"
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" momentum the cosine values (N values)\n"
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" pdf the pdf values (N values)\n"
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" cdf the cdf values (N values)"
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)
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.def_property_readonly(
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"interpolation",
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&Block::interpolation,
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"The interpolation flag"
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)
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.def_property_readonly(
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"number_values",
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&Block::numberValues,
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"The number of values"
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)
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.def_property_readonly(
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"momentum",
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[] ( const Block& self ) -> DoubleRange
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{ return self.momentum(); },
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"The momentum values"
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)
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.def_property_readonly(
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"pdf",
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[] ( const Block& self ) -> DoubleRange
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{ return self.pdf(); },
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"The pdf values"
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)
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.def_property_readonly(
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"cdf",
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[] ( const Block& self ) -> DoubleRange
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{ return self.cdf(); },
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"The cdf values"
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);
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// add standard block definitions
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addStandardBlockDefinitions< Block >( block );
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}
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} // block namespace

‎python/test/CMakeLists.txt‎

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@@ -64,3 +64,4 @@ add_test( NAME ACEtk.python.block.PhotoAtomicPrincipalCrossSectionBlock COMMAND
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add_test( NAME ACEtk.python.block.IncoherentScatteringFunctionBlock COMMAND ${PYTHON_EXECUTABLE} -m unittest -v test/block/Test_ACEtk_IncoherentScatteringFunctionBlock.py WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/python )
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add_test( NAME ACEtk.python.block.CoherentFormFactorBlock COMMAND ${PYTHON_EXECUTABLE} -m unittest -v test/block/Test_ACEtk_CoherentFormFactorBlock.py WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/python )
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add_test( NAME ACEtk.python.block.PhotoAtomicHeatingNumbersBlock COMMAND ${PYTHON_EXECUTABLE} -m unittest -v test/block/Test_ACEtk_PhotoAtomicHeatingNumbersBlock.py WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/python )
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add_test( NAME ACEtk.python.block.PhotoAtomicComptonProfile COMMAND ${PYTHON_EXECUTABLE} -m unittest -v test/block/Test_ACEtk_PhotoAtomicComptonProfile.py WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/python )

‎python/test/block/Test_ACEtk_PhotoAtomicComptonProfile.py‎

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# standard imports
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import unittest
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# third party imports
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# local imports
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from ACEtk import PhotoAtomicComptonProfile
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class Test_ACEtk_PhotoAtomicComptonProfile( unittest.TestCase ) :
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"""Unit test for the PhotoAtomicComptonProfile class."""
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chunk = [ 2, 3, 1.00000000000E-11, 1.00000000000E+00,
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2.00000000000E+01, 0.50000000000E+00, 0.50000000000E+00, 0.50000000000E+00,
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0.00000000000E+00, 0.50000000000E+00, 1.00000000000E+00 ]
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def test_component( self ) :
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def verify_chunk( self, chunk ) :
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# verify content
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self.assertEqual( False, chunk.empty )
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self.assertEqual( 11, chunk.length )
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self.assertEqual( "PhotoAtomicComptonProfile", chunk.name )
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self.assertEqual( 2, chunk.interpolation )
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self.assertEqual( 3, chunk.number_values )
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self.assertEqual( 3, len( chunk.momentum ) )
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self.assertAlmostEqual( 1e-11, chunk.momentum[0] )
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self.assertAlmostEqual( 20., chunk.momentum[-1] )
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self.assertEqual( 3, len( chunk.pdf ) )
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self.assertAlmostEqual( .5, chunk.pdf[0] )
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self.assertAlmostEqual( .5, chunk.pdf[-1] )
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self.assertEqual( 3, len( chunk.cdf ) )
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self.assertAlmostEqual( 0., chunk.cdf[0] )
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self.assertAlmostEqual( 1., chunk.cdf[-1] )
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# verify the xss array
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xss = chunk.xss_array
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for index in range( chunk.length ) :
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self.assertAlmostEqual( self.chunk[index], xss[index] )
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# the data is given explicitly
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chunk = PhotoAtomicComptonProfile(
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interpolation = 2,
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momentum = [ 1e-11, 1., 20. ],
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pdf = [ 0.5, 0.5, 0.5 ],
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cdf = [ 0.0, 0.5, 1.0 ] )
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verify_chunk( self, chunk )
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if __name__ == '__main__' :
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unittest.main()

‎src/ACEtk/block/PhotoAtomicComptonProfile.hpp‎

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#ifndef NJOY_ACETK_BLOCK_PHOTOATOMICCOMPTONPROFILE
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#define NJOY_ACETK_BLOCK_PHOTOATOMICCOMPTONPROFILE
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// system includes
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// other includes
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#include "ACEtk/block/details/TabulatedProbabilityDistribution.hpp"
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namespace njoy {
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namespace ACEtk {
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namespace block {
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/**
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* @class
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* @brief Tabulated Compton profile data for a given electron shell
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*
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* The PhotoAtomicComptonProfile class contains the probability density
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* function (PDF) and cumulative density function (CDF) as a function of
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* momentum. It is used in the LSWD block.
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*/
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class PhotoAtomicComptonProfile :
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protected details::TabulatedProbabilityDistribution {
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/* fields */
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/* auxiliary functions */
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public:
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/* constructor */
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#include "ACEtk/block/PhotoAtomicComptonProfile/src/ctor.hpp"
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/**
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* @brief Return the interpolation flag
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*/
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int interpolation() const {
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return TabulatedProbabilityDistribution::interpolation();
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}
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/**
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* @brief Return the number of values
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*/
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std::size_t numberValues() const {
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return TabulatedProbabilityDistribution::numberValues();
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}
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/**
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* @brief Return the momentum values
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*/
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auto momentum() const {
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return TabulatedProbabilityDistribution::values();
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}
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/**
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* @brief Return the pdf values
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*/
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auto pdf() const {
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return TabulatedProbabilityDistribution::pdf();
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}
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/**
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* @brief Return the cdf values
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*/
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auto cdf() const {
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return TabulatedProbabilityDistribution::cdf();
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}
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using TabulatedProbabilityDistribution::empty;
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using TabulatedProbabilityDistribution::name;
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using TabulatedProbabilityDistribution::length;
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using TabulatedProbabilityDistribution::XSS;
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using TabulatedProbabilityDistribution::begin;
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using TabulatedProbabilityDistribution::end;
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};
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} // block namespace
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} // ACEtk namespace
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} // njoy namespace
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#endif

‎src/ACEtk/block/PhotoAtomicComptonProfile/src/ctor.hpp‎

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PhotoAtomicComptonProfile() = default;
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PhotoAtomicComptonProfile( const PhotoAtomicComptonProfile& ) = default;
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PhotoAtomicComptonProfile( PhotoAtomicComptonProfile&& ) = default;
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/**
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* @brief Constructor
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*
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* @param[in] interpolation the interpolation type
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* @param[in] momentum the cosine values (N values)
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* @param[in] pdf the pdf values (N values)
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* @param[in] cdf the cdf values (N values)
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*/
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PhotoAtomicComptonProfile( int interpolation,
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std::vector< double > momentum,
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std::vector< double > pdf,
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std::vector< double > cdf ) :
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TabulatedProbabilityDistribution(
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"PhotoAtomicComptonProfile", interpolation, std::move( momentum ),
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std::move( pdf ), std::move( cdf ) ) {}
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/**
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* @brief Constructor
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*
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* @param[in] begin the begin iterator of the tabulated distribution data
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* @param[in] end the end iterator of the tabulated distribution data
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*/
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PhotoAtomicComptonProfile( Iterator begin, Iterator end ) :
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TabulatedProbabilityDistribution( "PhotoAtomicComptonProfile", begin, end ) {}
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PhotoAtomicComptonProfile& operator=( const PhotoAtomicComptonProfile& ) = default;
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PhotoAtomicComptonProfile& operator=( PhotoAtomicComptonProfile&& ) = default;

‎src/ACEtk/block/PhotoAtomicComptonProfile/test/CMakeLists.txt‎

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add_executable( ACEtk.block.PhotoAtomicComptonProfile.test PhotoAtomicComptonProfile.test.cpp )
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target_compile_options( ACEtk.block.PhotoAtomicComptonProfile.test PRIVATE ${${PREFIX}_common_flags}
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$<$<BOOL:${strict}>:${${PREFIX}_strict_flags}>$<$<CONFIG:DEBUG>:
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${${PREFIX}_DEBUG_flags}
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$<$<BOOL:${coverage}>:${${PREFIX}_coverage_flags}>>
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$<$<CONFIG:RELEASE>:
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${${PREFIX}_RELEASE_flags}
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$<$<BOOL:${link_time_optimization}>:${${PREFIX}_link_time_optimization_flags}>
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$<$<BOOL:${nonportable_optimization}>:${${PREFIX}_nonportable_optimization_flags}>>
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${CXX_appended_flags} ${ACEtk_appended_flags} )
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target_link_libraries( ACEtk.block.PhotoAtomicComptonProfile.test PUBLIC ACEtk )
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file( GLOB resources "resources/*" )
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foreach( resource ${resources})
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file( COPY "${resource}" DESTINATION "${CMAKE_CURRENT_BINARY_DIR}" )
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endforeach()
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add_test( NAME ACEtk.block.PhotoAtomicComptonProfile COMMAND ACEtk.block.PhotoAtomicComptonProfile.test )

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