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Adding the ESZE block to the pa table
1 parent 0e6be59 commit 8b51b55

4 files changed

Lines changed: 97 additions & 0 deletions

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‎python/src/PhotoatomicTable.python.cpp‎

Lines changed: 24 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -191,6 +191,18 @@ void wrapPhotoatomicTable( python::module& module, python::module& ) {
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&Table::numberElectronSubshells,
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"The number of subshells for photoelectric and electron impact ionization"
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)
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.def_property_readonly(
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"NE",
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&Table::NE,
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"The number of electron energy points"
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)
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.def_property_readonly(
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"number_electron_energy_points",
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&Table::numberElectronEnergyPoints,
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"The number of electron energy points"
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)
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.def_property_readonly(
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"ESZ",
@@ -286,6 +298,18 @@ void wrapPhotoatomicTable( python::module& module, python::module& ) {
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"photoelectric_cross_section_block",
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&Table::photoelectricCrossSectionBlock,
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"The photolectric cross section block for eprdata (NEPR > 0)"
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)
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.def_property_readonly(
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"ESZE",
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&Table::ESZE,
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"The electron cross section block for eprdata (NEPR > 0)"
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)
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.def_property_readonly(
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"electron_cross_section_block",
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&Table::electronCrossSectionBlock,
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"The electron cross section block for eprdata (NEPR > 0)"
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);
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// add standard block definitions

‎src/ACEtk/PhotoatomicTable.hpp‎

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Original file line numberDiff line numberDiff line change
@@ -14,6 +14,7 @@
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#include "ACEtk/block/PhotoatomicComptonProfileBlock.hpp"
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#include "ACEtk/block/PhotoatomicElectronSubshellBlock.hpp"
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#include "ACEtk/block/PhotoelectricCrossSectionBlock.hpp"
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#include "ACEtk/block/PhotoatomicElectronCrossSectionBlock.hpp"
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namespace njoy {
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namespace ACEtk {
@@ -37,6 +38,8 @@ class PhotoatomicTable : protected Table {
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std::optional< block::SUBSH > subsh_;
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std::optional< block::SPHEL > sphel_;
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std::optional< block::ESZE > esze_;
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/* auxiliary functions */
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#include "ACEtk/PhotoatomicTable/src/generateBlocks.hpp"
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#include "ACEtk/PhotoatomicTable/src/generateData.hpp"
@@ -171,6 +174,16 @@ class PhotoatomicTable : protected Table {
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*/
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unsigned int numberElectronSubshells() const { return this->NSSH(); }
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/**
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* @brief Return the number of electron energy points
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*/
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unsigned int NE() const { return this->data().NXS(8); }
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/**
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* @brief Return the number of electron energy points
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*/
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unsigned int numberElectronEnergies() const { return this->NE(); }
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// JXS information
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// XSS blocks
@@ -282,6 +295,19 @@ class PhotoatomicTable : protected Table {
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return this->SPHEL();
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}
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/**
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* @brief Return the electron cross section block for eprdata (NEPR > 0)
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*/
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const std::optional< block::ESZE >& ESZE() const { return this->esze_; }
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/**
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* @brief Return the electron cross section block for eprdata (NEPR > 0)
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*/
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const std::optional< block::ESZE >& electronCrossSectionBlock() const {
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return this->ESZE();
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}
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};
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} // ACEtk namespace

‎src/ACEtk/PhotoatomicTable/src/generateBlocks.hpp‎

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Original file line numberDiff line numberDiff line change
@@ -33,6 +33,7 @@ void generateBlocks() {
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this->swd_ = std::nullopt;
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this->subsh_ = std::nullopt;
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this->sphel_ = std::nullopt;
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this->esze_ = std::nullopt;
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// starting iterator into the XSS array
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auto begin = this->data().XSS().begin();
@@ -84,5 +85,8 @@ void generateBlocks() {
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auto sphel = block( 16 );
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this->subsh_ = block::SUBSH( subsh.first, sphel.first, this->NSSH() );
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this->sphel_ = block::SPHEL( sphel.first, sphel.second, this->NSSH(), this->NES() );
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auto esze = block( 19 );
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this->esze_ = block::ESZE( esze.first, esze.second, this->NSSH(), this->NE() );
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}
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}

‎src/ACEtk/PhotoatomicTable/test/PhotoatomicTable.test.cpp‎

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Original file line numberDiff line numberDiff line change
@@ -535,6 +535,11 @@ void verifyChunkMcplib( const PhotoatomicTable& chunk ) {
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// SPHEL block - not an EPR data file
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CHECK( false == chunk.SPHEL().has_value() );
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// XPROB block - EPR data file
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// ESZE block - EPR data file
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CHECK( false == chunk.ESZE().has_value() );
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}
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void verifyChunkMcplib03( const PhotoatomicTable& chunk ) {
@@ -683,6 +688,11 @@ void verifyChunkMcplib03( const PhotoatomicTable& chunk ) {
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// SPHEL block - not an EPR data file
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CHECK( false == chunk.SPHEL().has_value() );
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// XPROB block - EPR data file
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// ESZE block - EPR data file
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CHECK( false == chunk.ESZE().has_value() );
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}
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void verifyChunkEprdata12( const PhotoatomicTable& chunk ) {
@@ -849,4 +859,37 @@ void verifyChunkEprdata12( const PhotoatomicTable& chunk ) {
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850860
CHECK( 0.000000000000E+00 == Approx( chunk.SPHEL()->photoelectric(1).front() ) );
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CHECK( -3.249289163676E+01 == Approx( chunk.SPHEL()->photoelectric(1).back() ) );
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// XPROB block - EPR data file
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// ESZE block - EPR data file
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CHECK( true == chunk.ESZE().has_value() );
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CHECK( 342 == chunk.ESZE()->NE() );
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CHECK( 342 == chunk.ESZE()->numberEnergyPoints() );
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CHECK( 1 == chunk.ESZE()->NSSH() );
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CHECK( 1 == chunk.ESZE()->numberElectronSubshells() );
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CHECK( 342 == chunk.ESZE()->energies().size() );
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CHECK( 342 == chunk.ESZE()->total().size() );
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CHECK( 342 == chunk.ESZE()->elastic().size() );
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CHECK( 342 == chunk.ESZE()->bremsstrahlung().size() );
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CHECK( 342 == chunk.ESZE()->excitation().size() );
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CHECK( 342 == chunk.ESZE()->totalElectroionisation().size() );
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CHECK( 342 == chunk.ESZE()->electroionisation(1).size() );
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CHECK( 1.000000000000E-05 == Approx( chunk.ESZE()->energies().front() ) );
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CHECK( 1.000000000000E+05 == Approx( chunk.ESZE()->energies().back() ) );
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CHECK( 2.748960297832E+08 == Approx( chunk.ESZE()->total().front() ) );
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CHECK( 1.643349906341E+05 == Approx( chunk.ESZE()->total().back() ) );
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CHECK( 2.748960000000E+08 == Approx( chunk.ESZE()->elastic().front() ) );
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CHECK( 1.311760000000E-05 == Approx( chunk.ESZE()->elastic().back() ) );
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CHECK( 2.978320000000E+01 == Approx( chunk.ESZE()->bremsstrahlung().front() ) );
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CHECK( 9.906210000000E-01 == Approx( chunk.ESZE()->bremsstrahlung().back() ) );
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CHECK( 0.000000000000E+00 == Approx( chunk.ESZE()->excitation().front() ) );
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CHECK( 8.144160000000E+04 == Approx( chunk.ESZE()->excitation().back() ) );
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CHECK( 0.000000000000E+00 == Approx( chunk.ESZE()->totalElectroionisation().front() ) );
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CHECK( 8.289240000000E+04 == Approx( chunk.ESZE()->totalElectroionisation().back() ) );
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CHECK( 0.000000000000E+00 == Approx( chunk.ESZE()->electroionisation(1).front() ) );
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CHECK( 8.289240000000E+04 == Approx( chunk.ESZE()->electroionisation(1).back() ) );
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}

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