14840340664

Committed 05 May 2025 03:38PM UTC coverage: 85.195% (-0.009%) from 85.204%

Build # 14840340664

Build Type

Pull #3392

github

Committed by

web-flow

Commit Message

Merge 5bc1ec35f into 1e7d8324e

Pull Request Pull Request #3392: Map Compton subshell data to atomic relaxation data

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14 of 14 new or added lines in 2 files covered. (100.0%)

330 existing lines in 19 files now uncovered.

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0.0

/include/openmc/material.h

#ifndef OPENMC_MATERIAL_H
#define OPENMC_MATERIAL_H

#include <string>
#include <unordered_map>

#include "openmc/span.h"
#include "pugixml.hpp"
#include "xtensor/xtensor.hpp"
#include <hdf5.h>

#include "openmc/bremsstrahlung.h"
#include "openmc/constants.h"
#include "openmc/memory.h" // for unique_ptr
#include "openmc/ncrystal_interface.h"
#include "openmc/particle.h"
#include "openmc/vector.h"

namespace openmc {

//==============================================================================
// Global variables
//==============================================================================

class Material;

namespace model {

extern std::unordered_map<int32_t, int32_t> material_map;
extern vector<unique_ptr<Material>> materials;

} // namespace model

//==============================================================================
//! A substance with constituent nuclides and thermal scattering data
//==============================================================================

class Material {
public:
  //----------------------------------------------------------------------------
  // Types
  struct ThermalTable {
    int index_table;   //!< Index of table in data::thermal_scatt
    int index_nuclide; //!< Index in nuclide_
    double fraction;   //!< How often to use table
  };

  //----------------------------------------------------------------------------
  // Constructors, destructors, factory functions
  Material() {};
  explicit Material(pugi::xml_node material_node);
  ~Material();

  //----------------------------------------------------------------------------
  // Methods

  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
  void init_thermal();

  //! Set up mapping between global nuclides vector and indices in nuclide_
  void init_nuclide_index();

  //! Finalize the material, assigning tables, normalize density, etc.
  void finalize();

  //! Write material data to HDF5
  void to_hdf5(hid_t group) const;

  //! Export physical properties to HDF5
  //! \param[in] group  HDF5 group to write to
  void export_properties_hdf5(hid_t group) const;

  //! Import physical properties from HDF5
  //! \param[in] group  HDF5 group to read from
  void import_properties_hdf5(hid_t group);

  //! Add nuclide to the material
  //
  //! \param[in] nuclide Name of the nuclide
  //! \param[in] density Density of the nuclide in [atom/b-cm]
  void add_nuclide(const std::string& nuclide, double density);

  //! Set atom densities for the material
  //
  //! \param[in] name Name of each nuclide
  //! \param[in] density Density of each nuclide in [atom/b-cm]
  void set_densities(
    const vector<std::string>& name, const vector<double>& density);

  //! Clone the material by deep-copying all members, except for the ID,
  //  which will get auto-assigned to the next available ID. After creating
  //  the new material, it is added to openmc::model::materials.
  //! \return reference to the cloned material
  Material& clone();

  //----------------------------------------------------------------------------
  // Accessors

  //! Get density in [atom/b-cm]
  //! \return Density in [atom/b-cm]
  double density() const { return density_; }

  //! Get density in [g/cm^3]
  //! \return Density in [g/cm^3]
  double density_gpcc() const { return density_gpcc_; }

  //! Get name
  //! \return Material name
  const std::string& name() const { return name_; }

  //! Set name
  void set_name(const std::string& name) { name_ = name; }

  //! Set total density of the material
  //
  //! \param[in] density Density value
  //! \param[in] units Units of density
  void set_density(double density, const std::string& units);

  //! Set temperature of the material
  void set_temperature(double temperature) { temperature_ = temperature; };

  //! Get nuclides in material
  //! \return Indices into the global nuclides vector
  span<const int> nuclides() const
  {
    return {nuclide_.data(), nuclide_.size()};
  }

  //! Get densities of each nuclide in material
  //! \return Densities in [atom/b-cm]
  span<const double> densities() const
  {
    return {atom_density_.data(), atom_density_.size()};
  }

  //! Get ID of material
  //! \return ID of material
  int32_t id() const { return id_; }

  //! Assign a unique ID to the material
  //! \param[in] Unique ID to assign. A value of -1 indicates that an ID
  //!   should be automatically assigned.
  void set_id(int32_t id);

  //! Get whether material is fissionable
  //! \return Whether material is fissionable
  bool fissionable() const { return fissionable_; }
  bool& fissionable() { return fissionable_; }

  //! Get volume of material
  //! \return Volume in [cm^3]
  double volume() const;

  //! Get temperature of material
  //! \return Temperature in [K]
  double temperature() const;

  //! Whether or not the material is depletable
  bool depletable() const { return depletable_; }
  bool& depletable() { return depletable_; }

  //! Get pointer to NCrystal material object
  //! \return Pointer to NCrystal material object
  const NCrystalMat& ncrystal_mat() const { return ncrystal_mat_; };

  //----------------------------------------------------------------------------
  // Data
  int32_t id_ {C_NONE};                 //!< Unique ID
  std::string name_;                    //!< Name of material
  vector<int> nuclide_;                 //!< Indices in nuclides vector
  vector<int> element_;                 //!< Indices in elements vector
  NCrystalMat ncrystal_mat_;            //!< NCrystal material object
  xt::xtensor<double, 1> atom_density_; //!< Nuclide atom density in [atom/b-cm]
  double density_;                      //!< Total atom density in [atom/b-cm]
  double density_gpcc_;                 //!< Total atom density in [g/cm^3]
  double volume_ {-1.0};                //!< Volume in [cm^3]
  vector<bool> p0_; //!< Indicate which nuclides are to be treated with
                    //!< iso-in-lab scattering

  // To improve performance of tallying, we store an array (direct address
  // table) that indicates for each nuclide in data::nuclides the index of the
  // corresponding nuclide in the nuclide_ vector. If it is not present in the
  // material, the entry is set to -1.
  vector<int> mat_nuclide_index_;

  // Thermal scattering tables
  vector<ThermalTable> thermal_tables_;

  unique_ptr<Bremsstrahlung> ttb_;

private:
  //----------------------------------------------------------------------------
  // Private methods

  //! Calculate the collision stopping power
  void collision_stopping_power(double* s_col, bool positron);

  //! Initialize bremsstrahlung data
  void init_bremsstrahlung();

  //! Normalize density
  void normalize_density();

  void calculate_neutron_xs(Particle& p) const;
  void calculate_photon_xs(Particle& p) const;

  //----------------------------------------------------------------------------
  // Private data members
  int64_t index_;

  bool depletable_ {false}; //!< Is the material depletable?
  bool fissionable_ {
    false}; //!< Does this material contain fissionable nuclides
  //! \brief Default temperature for cells containing this material.
  //!
  //! A negative value indicates no default temperature was specified.
  double temperature_ {-1};
};

//==============================================================================
// Non-member functions
//==============================================================================

//! Calculate Sternheimer adjustment factor
double sternheimer_adjustment(const vector<double>& f,
  const vector<double>& e_b_sq, double e_p_sq, double n_conduction,
  double log_I, double tol, int max_iter);

//! Calculate density effect correction
double density_effect(const vector<double>& f, const vector<double>& e_b_sq,
  double e_p_sq, double n_conduction, double rho, double E, double tol,
  int max_iter);

//! Read material data from materials.xml
void read_materials_xml();

//! Read material data XML node
//! \param[in] root node of materials XML element
void read_materials_xml(pugi::xml_node root);

void free_memory_material();

} // namespace openmc
#endif // OPENMC_MATERIAL_H

1	#ifndef OPENMC_MATERIAL_H
2	#define OPENMC_MATERIAL_H
3
4	#include <string>
5	#include <unordered_map>
6
7	#include "openmc/span.h"
8	#include "pugixml.hpp"
9	#include "xtensor/xtensor.hpp"
10	#include <hdf5.h>
11
12	#include "openmc/bremsstrahlung.h"
13	#include "openmc/constants.h"
14	#include "openmc/memory.h" // for unique_ptr
15	#include "openmc/ncrystal_interface.h"
16	#include "openmc/particle.h"
17	#include "openmc/vector.h"
18
19	namespace openmc {
20
21	//==============================================================================
22	// Global variables
23	//==============================================================================
24
25	class Material;
26
27	namespace model {
28
29	extern std::unordered_map<int32_t, int32_t> material_map;
30	extern vector<unique_ptr<Material>> materials;
31
32	} // namespace model
33
34	//==============================================================================
35	//! A substance with constituent nuclides and thermal scattering data
36	//==============================================================================
37
38	class Material {
39	public:
40	//----------------------------------------------------------------------------
41	// Types
42	struct ThermalTable {
43	int index_table; //!< Index of table in data::thermal_scatt
44	int index_nuclide; //!< Index in nuclide_
45	double fraction; //!< How often to use table
46	};
47
48	//----------------------------------------------------------------------------
49	// Constructors, destructors, factory functions
50	Material() {};
51	explicit Material(pugi::xml_node material_node);
52	~Material();
53
54	//----------------------------------------------------------------------------
55	// Methods
56
57	void calculate_xs(Particle& p) const;
58
59	//! Assign thermal scattering tables to specific nuclides within the material
60	//! so the code knows when to apply bound thermal scattering data
61	void init_thermal();
62
63	//! Set up mapping between global nuclides vector and indices in nuclide_
64	void init_nuclide_index();
65
66	//! Finalize the material, assigning tables, normalize density, etc.
67	void finalize();
68
69	//! Write material data to HDF5
70	void to_hdf5(hid_t group) const;
71
72	//! Export physical properties to HDF5
73	//! \param[in] group HDF5 group to write to
74	void export_properties_hdf5(hid_t group) const;
75
76	//! Import physical properties from HDF5
77	//! \param[in] group HDF5 group to read from
78	void import_properties_hdf5(hid_t group);
79
80	//! Add nuclide to the material
81	//
82	//! \param[in] nuclide Name of the nuclide
83	//! \param[in] density Density of the nuclide in [atom/b-cm]
84	void add_nuclide(const std::string& nuclide, double density);
85
86	//! Set atom densities for the material
87	//
88	//! \param[in] name Name of each nuclide
89	//! \param[in] density Density of each nuclide in [atom/b-cm]
90	void set_densities(
91	const vector<std::string>& name, const vector<double>& density);
92
93	//! Clone the material by deep-copying all members, except for the ID,
94	// which will get auto-assigned to the next available ID. After creating
95	// the new material, it is added to openmc::model::materials.
96	//! \return reference to the cloned material
97	Material& clone();
98
99	//----------------------------------------------------------------------------
100	// Accessors
101
102	//! Get density in [atom/b-cm]
103	//! \return Density in [atom/b-cm]
104	double density() const { return density_; }
105
106	//! Get density in [g/cm^3]
107	//! \return Density in [g/cm^3]
108	double density_gpcc() const { return density_gpcc_; }
109
110	//! Get name
111	//! \return Material name
UNCOV 112	const std::string& name() const { return name_; }	×
113
114	//! Set name
115	void set_name(const std::string& name) { name_ = name; }
116
117	//! Set total density of the material
118	//
119	//! \param[in] density Density value
120	//! \param[in] units Units of density
121	void set_density(double density, const std::string& units);
122
123	//! Set temperature of the material
124	void set_temperature(double temperature) { temperature_ = temperature; };
125
126	//! Get nuclides in material
127	//! \return Indices into the global nuclides vector
128	span<const int> nuclides() const
129	{
130	return {nuclide_.data(), nuclide_.size()};
131	}
132
133	//! Get densities of each nuclide in material
134	//! \return Densities in [atom/b-cm]
135	span<const double> densities() const
136	{
137	return {atom_density_.data(), atom_density_.size()};
138	}
139
140	//! Get ID of material
141	//! \return ID of material
142	int32_t id() const { return id_; }	×
143
144	//! Assign a unique ID to the material
145	//! \param[in] Unique ID to assign. A value of -1 indicates that an ID
146	//! should be automatically assigned.
147	void set_id(int32_t id);
148
149	//! Get whether material is fissionable
150	//! \return Whether material is fissionable
151	bool fissionable() const { return fissionable_; }
152	bool& fissionable() { return fissionable_; }
153
154	//! Get volume of material
155	//! \return Volume in [cm^3]
156	double volume() const;
157
158	//! Get temperature of material
159	//! \return Temperature in [K]
160	double temperature() const;
161
162	//! Whether or not the material is depletable
163	bool depletable() const { return depletable_; }
164	bool& depletable() { return depletable_; }
165
166	//! Get pointer to NCrystal material object
167	//! \return Pointer to NCrystal material object
168	const NCrystalMat& ncrystal_mat() const { return ncrystal_mat_; };
169
170	//----------------------------------------------------------------------------
171	// Data
172	int32_t id_ {C_NONE}; //!< Unique ID
173	std::string name_; //!< Name of material
174	vector<int> nuclide_; //!< Indices in nuclides vector
175	vector<int> element_; //!< Indices in elements vector
176	NCrystalMat ncrystal_mat_; //!< NCrystal material object
177	xt::xtensor<double, 1> atom_density_; //!< Nuclide atom density in [atom/b-cm]
178	double density_; //!< Total atom density in [atom/b-cm]
179	double density_gpcc_; //!< Total atom density in [g/cm^3]
180	double volume_ {-1.0}; //!< Volume in [cm^3]
181	vector<bool> p0_; //!< Indicate which nuclides are to be treated with
182	//!< iso-in-lab scattering
183
184	// To improve performance of tallying, we store an array (direct address
185	// table) that indicates for each nuclide in data::nuclides the index of the
186	// corresponding nuclide in the nuclide_ vector. If it is not present in the
187	// material, the entry is set to -1.
188	vector<int> mat_nuclide_index_;
189
190	// Thermal scattering tables
191	vector<ThermalTable> thermal_tables_;
192
193	unique_ptr<Bremsstrahlung> ttb_;
194
195	private:
196	//----------------------------------------------------------------------------
197	// Private methods
198
199	//! Calculate the collision stopping power
200	void collision_stopping_power(double* s_col, bool positron);
201
202	//! Initialize bremsstrahlung data
203	void init_bremsstrahlung();
204
205	//! Normalize density
206	void normalize_density();
207
208	void calculate_neutron_xs(Particle& p) const;
209	void calculate_photon_xs(Particle& p) const;
210
211	//----------------------------------------------------------------------------
212	// Private data members
213	int64_t index_;
214
215	bool depletable_ {false}; //!< Is the material depletable?
216	bool fissionable_ {
217	false}; //!< Does this material contain fissionable nuclides
218	//! \brief Default temperature for cells containing this material.
219	//!
220	//! A negative value indicates no default temperature was specified.
221	double temperature_ {-1};
222	};
223
224	//==============================================================================
225	// Non-member functions
226	//==============================================================================
227
228	//! Calculate Sternheimer adjustment factor
229	double sternheimer_adjustment(const vector<double>& f,
230	const vector<double>& e_b_sq, double e_p_sq, double n_conduction,
231	double log_I, double tol, int max_iter);
232
233	//! Calculate density effect correction
234	double density_effect(const vector<double>& f, const vector<double>& e_b_sq,
235	double e_p_sq, double n_conduction, double rho, double E, double tol,
236	int max_iter);
237
238	//! Read material data from materials.xml
239	void read_materials_xml();
240
241	//! Read material data XML node
242	//! \param[in] root node of materials XML element
243	void read_materials_xml(pugi::xml_node root);
244
245	void free_memory_material();
246
247	} // namespace openmc
248	#endif // OPENMC_MATERIAL_H

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