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Move openmc_material_add_nuclide into Material::add_nuclide

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This commit is contained in:
Paul Romano 2019-07-03 22:21:10 -05:00
parent 0e15cb58d3
commit 4815cfebac
2 changed files with 48 additions and 34 deletions
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6
include/openmc/material.h
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@ -59,6 +59,12 @@ public:
//! Finalize the material, assigning tables, normalize density, etc.
void finalize();
//! 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 total density of the material
int set_density(double density, std::string units);

76
src/material.cpp
View file

@ -945,6 +945,44 @@ void Material::to_hdf5(hid_t group) const
close_group(material_group);
}
void Material::add_nuclide(const std::string& name, double density)
{
// Check if nuclide is already in material
for (int i = 0; i < nuclide_.size(); ++i) {
int i_nuc = nuclide_[i];
if (data::nuclides[i_nuc]->name_ == name) {
double awr = data::nuclides[i_nuc]->awr_;
density_ += density - atom_density_(i);
density_gpcc_ += (density - atom_density_(i))
* awr * MASS_NEUTRON / N_AVOGADRO;
atom_density_(i) = density;
return;
}
}
// If nuclide wasn't found, extend nuclide/density arrays
int err = openmc_load_nuclide(name.c_str());
if (err < 0) {
throw std::runtime_error{openmc_err_msg};
}
// Append new nuclide/density
int i_nuc = data::nuclide_map[name];
nuclide_.push_back(i_nuc);
auto n = nuclide_.size();
// Create copy of atom_density_ array with one extra entry
xt::xtensor<double, 1> atom_density = xt::zeros<double>({n});
xt::view(atom_density, xt::range(0, n-1)) = atom_density_;
atom_density(n-1) = density;
atom_density_ = atom_density;
density_ += density;
density_gpcc_ += density * data::nuclides[i_nuc]->awr_
* MASS_NEUTRON / N_AVOGADRO;
}
//==============================================================================
// Non-method functions
//==============================================================================
@ -1141,40 +1179,10 @@ openmc_material_add_nuclide(int32_t index, const char* name, double density)
{
int err = 0;
if (index >= 0 && index < model::materials.size()) {
auto& m = model::materials[index];
// Check if nuclide is already in material
for (int i = 0; i < m->nuclide_.size(); ++i) {
int i_nuc = m->nuclide_[i];
if (data::nuclides[i_nuc]->name_ == name) {
double awr = data::nuclides[i_nuc]->awr_;
m->density_ += density - m->atom_density_(i);
m->density_gpcc_ += (density - m->atom_density_(i))
* awr * MASS_NEUTRON / N_AVOGADRO;
m->atom_density_(i) = density;
return 0;
}
}
// If nuclide wasn't found, extend nuclide/density arrays
err = openmc_load_nuclide(name);
if (err == 0) {
// Append new nuclide/density
int i_nuc = data::nuclide_map[name];
m->nuclide_.push_back(i_nuc);
auto n = m->nuclide_.size();
// Create copy of atom_density_ array with one extra entry
xt::xtensor<double, 1> atom_density = xt::zeros<double>({n});
xt::view(atom_density, xt::range(0, n-1)) = m->atom_density_;
atom_density(n-1) = density;
m->atom_density_ = atom_density;
m->density_ += density;
m->density_gpcc_ += density * data::nuclides[i_nuc]->awr_
* MASS_NEUTRON / N_AVOGADRO;
try {
model::materials[index]->add_nuclide(name, density);
} catch (const std::runtime_error& e) {
return OPENMC_E_DATA;
}
} else {
set_errmsg("Index in materials array is out of bounds.");