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https://github.com/openmc-dev/openmc.git
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Finish improving Material interface
This commit is contained in:
Paul Romano
parent
bbf529bef0
commit
0c32470551
6 changed files with 125 additions and 56 deletions
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@ -48,7 +48,7 @@ extern "C" {
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int openmc_legendre_filter_set_order(int32_t index, int order);
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int openmc_load_nuclide(const char* name);
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int openmc_material_add_nuclide(int32_t index, const char name[], double density);
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int openmc_material_get_densities(int32_t index, int** nuclides, double** densities, int* n);
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int openmc_material_get_densities(int32_t index, const int** nuclides, const double** densities, int* n);
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int openmc_material_get_id(int32_t index, int32_t* id);
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int openmc_material_get_fissionable(int32_t index, bool* fissionable);
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int openmc_material_get_density(int32_t index, double* density);
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@ -80,6 +80,34 @@ public:
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//! \param[in] units Units of density
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void set_density(double density, gsl::cstring_span units);
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//! Get nuclides in material
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//! \return Indices into the global nuclides vector
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gsl::span<const int> nuclides() const { return {nuclide_.data(), nuclide_.size()}; }
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//! Get densities of each nuclide in material
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//! \return Densities in [atom/b-cm]
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gsl::span<const double> densities() const { return {atom_density_.data(), atom_density_.size()}; }
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//! Set atom densities for the material
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//
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//! \param[in] name Name of each nuclide
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//! \param[in] density Density of each nuclide in [atom/b-cm]
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void set_densities(const std::vector<std::string>& name,
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const std::vector<double>& density);
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//! Get ID of material
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//! \return ID of material
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int32_t id() const { return id_; }
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//! Assign a unique ID to the material
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//! \param[in] Unique ID to assign. A value of -1 indicates that an ID
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//! should be automatically assigned.
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void set_id(int32_t id);
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//! Get whether material is fissionable
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//! \return Whether material is fissionable
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bool fissionable() const { return fissionable_; }
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//! Get volume of material
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//! \return Volume in [cm^3]
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double volume() const;
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@ -128,6 +156,9 @@ private:
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void calculate_neutron_xs(Particle& p) const;
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void calculate_photon_xs(Particle& p) const;
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// Data members
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gsl::index index_;
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};
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//==============================================================================
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@ -77,8 +77,8 @@ public:
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get_all_bins(const Particle* p, int estimator, FilterMatch& match) const = 0;
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//! Assign a unique ID to the filter
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//
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//! \param[in] Unique ID to assign
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//! \param[in] Unique ID to assign. A value of -1 indicates that an ID should
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//! be automatically assigned
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void set_id(int32_t id);
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gsl::index index() const { return index_; }
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@ -36,4 +36,6 @@ def _error_handler(err, func, args):
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elif err == errcode('OPENMC_E_WARNING'):
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warn(msg)
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elif err < 0:
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raise exc.OpenMCError("Unknown error encountered (code {}).".format(err))
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if not msg:
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msg = "Unknown error encountered (code {}).".format(err)
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raise exc.OpenMCError(msg)
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138
src/material.cpp
138
src/material.cpp
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@ -47,9 +47,10 @@ std::unordered_map<int32_t, int32_t> material_map;
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//==============================================================================
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Material::Material(pugi::xml_node node)
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: index_{model::materials.size()}
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{
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if (check_for_node(node, "id")) {
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id_ = std::stoi(get_node_value(node, "id"));
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this->set_id(std::stoi(get_node_value(node, "id")));
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} else {
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fatal_error("Must specify id of material in materials XML file.");
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}
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@ -849,8 +850,39 @@ void Material::calculate_photon_xs(Particle& p) const
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}
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}
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void Material::set_id(int32_t id)
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{
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Expects(id >= -1);
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// Clear entry in material map if an ID was already assigned before
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if (id_ != -1) {
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model::material_map.erase(id_);
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id_ = -1;
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}
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// Make sure no other material has same ID
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if (model::material_map.find(id) != model::material_map.end()) {
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throw std::runtime_error{"Two materials have the same ID: " + std::to_string(id)};
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}
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// If no ID specified, auto-assign next ID in sequence
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if (id == -1) {
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id = 0;
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for (const auto& f : model::materials) {
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id = std::max(id, f->id_);
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}
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++id;
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}
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// Update ID and entry in material map
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id_ = id;
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model::material_map[id] = index_;
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}
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void Material::set_density(double density, gsl::cstring_span units)
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{
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Expects(density >= 0.0);
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if (nuclide_.empty()) {
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throw std::runtime_error{"No nuclides exist in material yet."};
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}
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@ -888,6 +920,39 @@ void Material::set_density(double density, gsl::cstring_span units)
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}
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}
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void Material::set_densities(const std::vector<std::string>& name,
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const std::vector<double>& density)
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{
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auto n = name.size();
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Expects(n > 0);
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Expects(n == density.size());
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if (n != nuclide_.size()) {
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nuclide_.resize(n);
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atom_density_ = xt::zeros<double>({n});
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}
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double sum_density = 0.0;
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for (gsl::index i = 0; i < n; ++i) {
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const auto& nuc {name[i]};
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if (data::nuclide_map.find(nuc) == data::nuclide_map.end()) {
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int err = openmc_load_nuclide(nuc.c_str());
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if (err < 0) throw std::runtime_error{openmc_err_msg};
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}
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nuclide_[i] = data::nuclide_map.at(nuc);
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Expects(density[i] > 0.0);
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atom_density_(i) = density[i];
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sum_density += density[i];
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}
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// Set total density to the sum of the vector
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this->set_density(sum_density, "atom/b-cm");
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// Assign S(a,b) tables
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this->init_thermal();
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}
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double Material::volume() const
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{
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if (volume_ < 0.0) {
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@ -969,9 +1034,7 @@ void Material::add_nuclide(const std::string& name, double density)
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// If nuclide wasn't found, extend nuclide/density arrays
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int err = openmc_load_nuclide(name.c_str());
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if (err < 0) {
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throw std::runtime_error{openmc_err_msg};
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}
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if (err < 0) throw std::runtime_error{openmc_err_msg};
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// Append new nuclide/density
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int i_nuc = data::nuclide_map[name];
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@ -1143,19 +1206,6 @@ void read_materials_xml()
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model::materials.push_back(std::make_unique<Material>(material_node));
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}
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model::materials.shrink_to_fit();
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// Populate the material map.
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for (int i = 0; i < model::materials.size(); i++) {
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int32_t mid = model::materials[i]->id_;
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auto search = model::material_map.find(mid);
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if (search == model::material_map.end()) {
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model::material_map[mid] = i;
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} else {
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std::stringstream err_msg;
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err_msg << "Two or more materials use the same unique ID: " << mid;
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fatal_error(err_msg);
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}
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}
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}
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void free_memory_material()
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@ -1199,14 +1249,14 @@ openmc_material_add_nuclide(int32_t index, const char* name, double density)
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}
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extern "C" int
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openmc_material_get_densities(int32_t index, int** nuclides, double** densities, int* n)
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openmc_material_get_densities(int32_t index, const int** nuclides, const double** densities, int* n)
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{
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if (index >= 0 && index < model::materials.size()) {
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auto& mat = model::materials[index];
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if (!mat->nuclide_.empty()) {
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*nuclides = mat->nuclide_.data();
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*densities = mat->atom_density_.data();
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*n = mat->nuclide_.size();
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if (!mat->nuclides().empty()) {
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*nuclides = mat->nuclides().data();
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*densities = mat->densities().data();
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*n = mat->nuclides().size();
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return 0;
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} else {
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set_errmsg("Material atom density array has not been allocated.");
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@ -1235,7 +1285,7 @@ extern "C" int
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openmc_material_get_fissionable(int32_t index, bool* fissionable)
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{
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if (index >= 0 && index < model::materials.size()) {
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*fissionable = model::materials[index]->fissionable_;
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*fissionable = model::materials[index]->fissionable();
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return 0;
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} else {
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set_errmsg("Index in materials array is out of bounds.");
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@ -1247,7 +1297,7 @@ extern "C" int
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openmc_material_get_id(int32_t index, int32_t* id)
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{
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if (index >= 0 && index < model::materials.size()) {
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*id = model::materials[index]->id_;
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*id = model::materials[index]->id();
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return 0;
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} else {
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set_errmsg("Index in materials array is out of bounds.");
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@ -1293,48 +1343,34 @@ extern "C" int
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openmc_material_set_densities(int32_t index, int n, const char** name, const double* density)
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{
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if (index >= 0 && index < model::materials.size()) {
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auto& mat {model::materials[index]};
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if (n != mat->nuclide_.size()) {
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mat->nuclide_.resize(n);
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mat->atom_density_ = xt::zeros<double>({n});
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try {
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model::materials[index]->set_densities({name, name + n}, {density, density + n});
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} catch (const std::exception& e) {
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set_errmsg(e.what());
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return OPENMC_E_UNASSIGNED;
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}
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double sum_density = 0.0;
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for (int i = 0; i < n; ++i) {
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std::string nuc {name[i]};
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if (data::nuclide_map.find(nuc) == data::nuclide_map.end()) {
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int err = openmc_load_nuclide(nuc.c_str());
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if (err < 0) return err;
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}
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mat->nuclide_[i] = data::nuclide_map[nuc];
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mat->atom_density_(i) = density[i];
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sum_density += density[i];
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}
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// Set total density to the sum of the vector
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mat->set_density(sum_density, "atom/b-cm");
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// Assign S(a,b) tables
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mat->init_thermal();
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return 0;
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} else {
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set_errmsg("Index in materials array is out of bounds.");
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return OPENMC_E_OUT_OF_BOUNDS;
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}
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return 0;
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}
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extern "C" int
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openmc_material_set_id(int32_t index, int32_t id)
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{
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if (index >= 0 && index < model::materials.size()) {
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model::materials[index]->id_ = id;
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model::material_map[id] = index;
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return 0;
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try {
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model::materials.at(index)->set_id(id);
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} catch (const std::exception& e) {
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set_errmsg(e.what());
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return OPENMC_E_UNASSIGNED;
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}
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} else {
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set_errmsg("Index in materials array is out of bounds.");
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return OPENMC_E_OUT_OF_BOUNDS;
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}
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return 0;
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}
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extern "C" int
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@ -113,7 +113,7 @@ def test_material(capi_init):
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m.volume = 10.0
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assert m.volume == 10.0
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with pytest.raises(exc.InvalidArgumentError):
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with pytest.raises(exc.OpenMCError):
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m.set_density(1.0, 'goblins')
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rho = 2.25e-2
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