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Move cross section caches into Particle class

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This commit is contained in:
Paul Romano 2019-03-18 09:12:37 -05:00
parent 522b6be8eb
commit 8a8b7b2c0a
17 changed files with 495 additions and 535 deletions
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6
include/openmc/material.h
View file

@ -47,7 +47,7 @@ public:
explicit Material(pugi::xml_node material_node);
// Methods
void calculate_xs(const Particle& p) const;
void calculate_xs(Particle& p) const;
//! Assign thermal scattering tables to specific nuclides within the material
//! so the code knows when to apply bound thermal scattering data
@ -104,8 +104,8 @@ private:
//! Normalize density
void normalize_density();
void calculate_neutron_xs(const Particle& p) const;
void calculate_photon_xs(const Particle& p) const;
void calculate_neutron_xs(Particle& p) const;
void calculate_photon_xs(Particle& p) const;
};
//==============================================================================

82
include/openmc/nuclide.h
View file

@ -13,6 +13,7 @@
#include "openmc/constants.h"
#include "openmc/endf.h"
#include "openmc/particle.h"
#include "openmc/reaction.h"
#include "openmc/reaction_product.h"
#include "openmc/urr.h"
@ -20,69 +21,6 @@
namespace openmc {
//==============================================================================
// Constants
//==============================================================================
constexpr double CACHE_INVALID {-1.0};
//==============================================================================
//! Cached microscopic cross sections for a particular nuclide at the current
//! energy
//==============================================================================
struct NuclideMicroXS {
// Microscopic cross sections in barns
double total; //!< total cross section
double absorption; //!< absorption (disappearance)
double fission; //!< fission
double nu_fission; //!< neutron production from fission
double elastic; //!< If sab_frac is not 1 or 0, then this value is
//!< averaged over bound and non-bound nuclei
double thermal; //!< Bound thermal elastic & inelastic scattering
double thermal_elastic; //!< Bound thermal elastic scattering
double photon_prod; //!< microscopic photon production xs
// Cross sections for depletion reactions (note that these are not stored in
// macroscopic cache)
double reaction[DEPLETION_RX.size()];
// Indicies and factors needed to compute cross sections from the data tables
int index_grid; //!< Index on nuclide energy grid
int index_temp; //!< Temperature index for nuclide
double interp_factor; //!< Interpolation factor on nuc. energy grid
int index_sab {-1}; //!< Index in sab_tables
int index_temp_sab; //!< Temperature index for sab_tables
double sab_frac; //!< Fraction of atoms affected by S(a,b)
bool use_ptable; //!< In URR range with probability tables?
// Energy and temperature last used to evaluate these cross sections. If
// these values have changed, then the cross sections must be re-evaluated.
double last_E {0.0}; //!< Last evaluated energy
double last_sqrtkT {0.0}; //!< Last temperature in sqrt(Boltzmann constant
//!< * temperature (eV))
};
//==============================================================================
// MATERIALMACROXS contains cached macroscopic cross sections for the material a
// particle is traveling through
//==============================================================================
struct MaterialMacroXS {
double total; //!< macroscopic total xs
double absorption; //!< macroscopic absorption xs
double fission; //!< macroscopic fission xs
double nu_fission; //!< macroscopic production xs
double photon_prod; //!< macroscopic photon production xs
// Photon cross sections
double coherent; //!< macroscopic coherent xs
double incoherent; //!< macroscopic incoherent xs
double photoelectric; //!< macroscopic photoelectric xs
double pair_production; //!< macroscopic pair production xs
};
//==============================================================================
// Data for a nuclide
//==============================================================================
@ -102,14 +40,13 @@ public:
//! Initialize logarithmic grid for energy searches
void init_grid();
void calculate_xs(int i_sab, double E, int i_log_union,
double sqrtkT, double sab_frac);
void calculate_xs(int i_sab, int i_log_union, double sab_frac, Particle& p);
void calculate_sab_xs(int i_sab, double E, double sqrtkT, double sab_frac);
void calculate_sab_xs(int i_sab, double sab_frac, Particle& p);
// Methods
double nu(double E, EmissionMode mode, int group=0) const;
void calculate_elastic_xs() const;
void calculate_elastic_xs(Particle& p) const;
//! Determines the microscopic 0K elastic cross section at a trial relative
//! energy used in resonance scattering
@ -117,7 +54,7 @@ public:
//! \brief Determines cross sections in the unresolved resonance range
//! from probability tables.
void calculate_urr_xs(int i_temp, double E) const;
void calculate_urr_xs(int i_temp, Particle& p) const;
// Data members
std::string name_; //!< Name of nuclide, e.g. "U235"
@ -194,15 +131,6 @@ extern std::unordered_map<std::string, int> nuclide_map;
} // namespace data
namespace simulation {
// Cross section caches
extern NuclideMicroXS* micro_xs;
extern MaterialMacroXS material_xs;
#pragma omp threadprivate(micro_xs, material_xs)
} // namespace simulation
//==============================================================================
// Non-member functions
//==============================================================================

202
include/openmc/particle.h
View file

@ -6,9 +6,11 @@
#include <array>
#include <cstdint>
#include <memory> // for unique_ptr
#include <sstream>
#include <string>
#include "openmc/constants.h"
#include "openmc/position.h"
namespace openmc {
@ -33,6 +35,8 @@ constexpr int MAX_LOST_PARTICLES {10};
// Maximum number of lost particles, relative to the total number of particles
constexpr double REL_MAX_LOST_PARTICLES {1.0e-6};
constexpr double CACHE_INVALID {-1.0};
//==============================================================================
// Class declarations
//==============================================================================
@ -52,12 +56,88 @@ struct LocalCoord {
void reset();
};
//==============================================================================
//! Cached microscopic cross sections for a particular nuclide at the current
//! energy
//==============================================================================
struct NuclideMicroXS {
// Microscopic cross sections in barns
double total; //!< total cross section
double absorption; //!< absorption (disappearance)
double fission; //!< fission
double nu_fission; //!< neutron production from fission
double elastic; //!< If sab_frac is not 1 or 0, then this value is
//!< averaged over bound and non-bound nuclei
double thermal; //!< Bound thermal elastic & inelastic scattering
double thermal_elastic; //!< Bound thermal elastic scattering
double photon_prod; //!< microscopic photon production xs
// Cross sections for depletion reactions (note that these are not stored in
// macroscopic cache)
double reaction[DEPLETION_RX.size()];
// Indicies and factors needed to compute cross sections from the data tables
int index_grid; //!< Index on nuclide energy grid
int index_temp; //!< Temperature index for nuclide
double interp_factor; //!< Interpolation factor on nuc. energy grid
int index_sab {-1}; //!< Index in sab_tables
int index_temp_sab; //!< Temperature index for sab_tables
double sab_frac; //!< Fraction of atoms affected by S(a,b)
bool use_ptable; //!< In URR range with probability tables?
// Energy and temperature last used to evaluate these cross sections. If
// these values have changed, then the cross sections must be re-evaluated.
double last_E {0.0}; //!< Last evaluated energy
double last_sqrtkT {0.0}; //!< Last temperature in sqrt(Boltzmann constant
//!< * temperature (eV))
};
//==============================================================================
//! Cached microscopic photon cross sections for a particular element at the
//! current energy
//==============================================================================
struct ElementMicroXS {
int index_grid; //!< index on element energy grid
double last_E {0.0}; //!< last evaluated energy in [eV]
double interp_factor; //!< interpolation factor on energy grid
double total; //!< microscopic total photon xs
double coherent; //!< microscopic coherent xs
double incoherent; //!< microscopic incoherent xs
double photoelectric; //!< microscopic photoelectric xs
double pair_production; //!< microscopic pair production xs
};
//==============================================================================
// MATERIALMACROXS contains cached macroscopic cross sections for the material a
// particle is traveling through
//==============================================================================
struct MaterialMacroXS {
double total; //!< macroscopic total xs
double absorption; //!< macroscopic absorption xs
double fission; //!< macroscopic fission xs
double nu_fission; //!< macroscopic production xs
double photon_prod; //!< macroscopic photon production xs
// Photon cross sections
double coherent; //!< macroscopic coherent xs
double incoherent; //!< macroscopic incoherent xs
double photoelectric; //!< macroscopic photoelectric xs
double pair_production; //!< macroscopic pair production xs
};
//============================================================================
//! State of a particle being transported through geometry
//============================================================================
class Particle {
public:
//==========================================================================
// Aliases and type definitions
//! Particle types
enum class Type {
neutron, photon, electron, positron
@ -73,9 +153,76 @@ public:
Type particle;
};
//==========================================================================
// Constructors
Particle();
//==========================================================================
// Methods and accessors
// Accessors for position in global coordinates
Position& r() { return coord_[0].r; }
const Position& r() const { return coord_[0].r; }
// Accessors for position in local coordinates
Position& r_local() { return coord_[n_coord_ - 1].r; }
const Position& r_local() const { return coord_[n_coord_ - 1].r; }
// Accessors for direction in global coordinates
Direction& u() { return coord_[0].u; }
const Direction& u() const { return coord_[0].u; }
// Accessors for direction in local coordinates
Direction& u_local() { return coord_[n_coord_ - 1].u; }
const Direction& u_local() const { return coord_[n_coord_ - 1].u; }
//! resets all coordinate levels for the particle
void clear();
//! create a secondary particle
//
//! stores the current phase space attributes of the particle in the
//! secondary bank and increments the number of sites in the secondary bank.
//! \param u Direction of the secondary particle
//! \param E Energy of the secondary particle in [eV]
//! \param type Particle type
void create_secondary(Direction u, double E, Type type);
//! initialize from a source site
//
//! initializes a particle from data stored in a source site. The source
//! site may have been produced from an external source, from fission, or
//! simply as a secondary particle.
//! \param src Source site data
void from_source(const Bank* src);
//! Transport a particle from birth to death
void transport();
//! Cross a surface and handle boundary conditions
void cross_surface();
//! mark a particle as lost and create a particle restart file
//! \param message A warning message to display
void mark_as_lost(const char* message);
void mark_as_lost(const std::string& message)
{mark_as_lost(message.c_str());}
void mark_as_lost(const std::stringstream& message)
{mark_as_lost(message.str());}
//! create a particle restart HDF5 file
void write_restart() const;
//==========================================================================
// Data members
std::vector<NuclideMicroXS> micro_xs_;
std::vector<ElementMicroXS> micro_photon_xs_;
MaterialMacroXS material_xs_;
int64_t id_; //!< Unique ID
Type type_ {Type::neutron}; //!< Particle type (n, p, e, etc.)
@ -139,61 +286,6 @@ public:
// Secondary particles created
int64_t n_secondary_ {};
Bank secondary_bank_[MAX_SECONDARY];
// Accessors for position in global coordinates
Position& r() { return coord_[0].r; }
const Position& r() const { return coord_[0].r; }
// Accessors for position in local coordinates
Position& r_local() { return coord_[n_coord_ - 1].r; }
const Position& r_local() const { return coord_[n_coord_ - 1].r; }
// Accessors for direction in global coordinates
Direction& u() { return coord_[0].u; }
const Direction& u() const { return coord_[0].u; }
// Accessors for direction in local coordinates
Direction& u_local() { return coord_[n_coord_ - 1].u; }
const Direction& u_local() const { return coord_[n_coord_ - 1].u; }
//! resets all coordinate levels for the particle
void clear();
//! create a secondary particle
//
//! stores the current phase space attributes of the particle in the
//! secondary bank and increments the number of sites in the secondary bank.
//! \param u Direction of the secondary particle
//! \param E Energy of the secondary particle in [eV]
//! \param type Particle type
void create_secondary(Direction u, double E, Type type);
//! initialize from a source site
//
//! initializes a particle from data stored in a source site. The source
//! site may have been produced from an external source, from fission, or
//! simply as a secondary particle.
//! \param src Source site data
void from_source(const Bank* src);
//! Transport a particle from birth to death
void transport();
//! Cross a surface and handle boundary conditions
void cross_surface();
//! mark a particle as lost and create a particle restart file
//! \param message A warning message to display
void mark_as_lost(const char* message);
void mark_as_lost(const std::string& message)
{mark_as_lost(message.c_str());}
void mark_as_lost(const std::stringstream& message)
{mark_as_lost(message.str());}
//! create a particle restart HDF5 file
void write_restart() const;
};
} // namespace openmc

23
include/openmc/photon.h
View file

@ -42,7 +42,7 @@ public:
PhotonInteraction(hid_t group, int i_element);
// Methods
void calculate_xs(double E) const;
void calculate_xs(Particle& p) const;
void compton_scatter(double alpha, bool doppler, double* alpha_out,
double* mu, int* i_shell) const;
@ -98,22 +98,6 @@ private:
void compton_doppler(double alpha, double mu, double* E_out, int* i_shell) const;
};
//==============================================================================
//! Cached microscopic photon cross sections for a particular element at the
//! current energy
//==============================================================================
struct ElementMicroXS {
int index_grid; //!< index on element energy grid
double last_E {0.0}; //!< last evaluated energy in [eV]
double interp_factor; //!< interpolation factor on energy grid
double total; //!< microscopic total photon xs
double coherent; //!< microscopic coherent xs
double incoherent; //!< microscopic incoherent xs
double photoelectric; //!< microscopic photoelectric xs
double pair_production; //!< microscopic pair production xs
};
//==============================================================================
// Non-member functions
//==============================================================================
@ -136,11 +120,6 @@ extern std::unordered_map<std::string, int> element_map;
} // namespace data
namespace simulation {
extern ElementMicroXS* micro_photon_xs;
#pragma omp threadprivate(micro_photon_xs)
} // namespace simulation
} // namespace openmc
#endif // OPENMC_PHOTON_H

11
include/openmc/physics.h
View file

@ -51,20 +51,19 @@ void create_fission_sites(Particle* p, int i_nuclide, const Reaction* rx,
int sample_element(Particle* p);
Reaction* sample_fission(int i_nuclide, double E);
Reaction* sample_fission(int i_nuclide, const Particle* p);
void sample_photon_product(int i_nuclide, double E, int* i_rx, int* i_product);
void sample_photon_product(int i_nuclide, const Particle* p, int* i_rx, int* i_product);
void absorption(Particle* p, int i_nuclide);
void scatter(Particle*, int i_nuclide);
//! Treats the elastic scattering of a neutron with a target.
void elastic_scatter(int i_nuclide, const Reaction& rx, double kT, double& E,
Direction& u, double& mu_lab);
void elastic_scatter(int i_nuclide, const Reaction& rx, double kT,
Particle* p);
void sab_scatter(int i_nuclide, int i_sab, double& E,
Direction& u, double& mu);
void sab_scatter(int i_nuclide, int i_sab, Particle* p);
//! samples the target velocity. The constant cross section free gas model is
//! the default method. Methods for correctly accounting for the energy

6
include/openmc/tallies/tally_scoring.h
View file

@ -59,14 +59,14 @@ private:
//! since collisions do not occur in voids.
//
//! \param p The particle being tracked
void score_collision_tally(const Particle* p);
void score_collision_tally(Particle* p);
//! Score tallies based on a simple count of events (for continuous energy).
//
//! Analog tallies are triggered at every collision, not every event.
//
//! \param p The particle being tracked
void score_analog_tally_ce(const Particle* p);
void score_analog_tally_ce(Particle* p);
//! Score tallies based on a simple count of events (for multigroup).
//
@ -83,7 +83,7 @@ void score_analog_tally_mg(const Particle* p);
//
//! \param p The particle being tracked
//! \param distance The distance in [cm] traveled by the particle
void score_tracklength_tally(const Particle* p, double distance);
void score_tracklength_tally(Particle* p, double distance);
//! Score surface or mesh-surface tallies for particle currents.
//

2
include/openmc/thermal.h
View file

@ -10,7 +10,7 @@
#include "xtensor/xtensor.hpp"
#include "openmc/hdf5_interface.h"
#include "openmc/nuclide.h"
#include "openmc/particle.h"
namespace openmc {