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Move remaining functions in mgxs_data.F90

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This commit is contained in:
Paul Romano 2019-01-24 08:02:40 -06:00
parent 06751d5373
commit eb576a6fd2
6 changed files with 57 additions and 147 deletions
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1
CMakeLists.txt
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@ -323,7 +323,6 @@ add_library(libopenmc SHARED
src/math.F90
src/mesh_header.F90
src/message_passing.F90
src/mgxs_data.F90
src/mgxs_interface.F90
src/multipole_header.F90
src/nuclide_header.F90

12
include/openmc/mgxs_interface.h
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@ -33,17 +33,13 @@ extern std::vector<double> rev_energy_bins;
void read_mgxs();
extern "C" void
add_mgxs_c(hid_t file_id, const std::string& name,
void
add_mgxs(hid_t file_id, const std::string& name,
const std::vector<double>& temperature);
extern "C" bool
query_fissionable_c(int n_nuclides, const int i_nuclides[]);
void create_macro_xs();
extern "C" void
create_macro_xs_c(const char* mat_name, int n_nuclides, const int i_nuclides[],
int n_temps, const double temps[], const double atom_densities[],
double tolerance, int& method);
std::vector<std::vector<double>> get_mat_kTs();
extern "C" void read_mg_cross_sections_header_c(hid_t file_id);

1
src/initialize.cpp
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@ -29,7 +29,6 @@
#include "openmc/timer.h"
// data/functions from Fortran side
extern "C" void create_macro_xs();
extern "C" void normalize_ao();
extern "C" void print_usage();
extern "C" void print_version();

95
src/mgxs_data.F90
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@ -1,95 +0,0 @@
module mgxs_data
use, intrinsic :: ISO_C_BINDING
use constants
use algorithm, only: find
use dict_header, only: DictCharInt
use error, only: fatal_error, write_message
use geometry_header, only: cells
use hdf5_interface
use material_header, only: Material, materials, n_materials
use mgxs_interface
use nuclide_header, only: n_nuclides
use set_header, only: SetChar
use settings
use stl_vector, only: VectorReal, VectorChar
use string, only: to_lower
implicit none
contains
!===============================================================================
! CREATE_MACRO_XS generates the macroscopic xs from the microscopic input data
!===============================================================================
subroutine create_macro_xs() bind(C)
integer :: i_mat ! index in materials array
type(Material), pointer :: mat ! current material
type(VectorReal), allocatable :: kTs(:)
character(MAX_WORD_LEN) :: name ! name of material
! Get temperatures to read for each material
call get_mat_kTs(kTs)
! Force all nuclides in a material to be the same representation.
! Therefore type(nuclides(mat % nuclide(1)) % obj) dictates type(macroxs).
! At the same time, we will find the scattering type, as that will dictate
! how we allocate the scatter object within macroxs.allocate(macro_xs(n_materials))
do i_mat = 1, n_materials
! Get the material
mat => materials(i_mat)
name = trim(mat % name) // C_NULL_CHAR
call create_macro_xs_c(name, mat % n_nuclides, mat % nuclide, &
kTs(i_mat) % size(), kTs(i_mat) % data, mat % atom_density, &
temperature_tolerance, temperature_method)
end do
end subroutine create_macro_xs
!===============================================================================
! GET_MAT_kTs returns a list of temperatures (in eV) that each
! material appears at in the model.
!===============================================================================
subroutine get_mat_kTs(kTs)
type(VectorReal), allocatable, intent(out) :: kTs(:)
integer :: i, j ! Cell and material index
integer :: i_material ! Index in materials array
real(8) :: kT ! temperature in eV
allocate(kTs(size(materials)))
do i = 1, size(cells)
! Skip non-material cells
if (cells(i) % fill() /= C_NONE) cycle
do j = 1, cells(i) % material_size()
! Skip void materials
if (cells(i) % material(j) == MATERIAL_VOID) cycle
! Get temperature of cell (rounding to nearest integer)
if (cells(i) % sqrtkT_size() > 1) then
kT = cells(i) % sqrtkT(j-1)**2
else
kT = cells(i) % sqrtkT(0)**2
end if
i_material = cells(i) % material(j)
! Add temperature if it hasn't already been added
if (find(kTs(i_material), kT) == -1) then
call kTs(i_material) % push_back(kT)
end if
end do
end do
end subroutine get_mat_kTs
end module mgxs_data

14
src/mgxs_interface.F90
View file

@ -7,20 +7,6 @@ module mgxs_interface
implicit none
interface
subroutine create_macro_xs_c(name, n_nuclides, i_nuclides, n_temps, temps, &
atom_densities, tolerance, method) bind(C)
use ISO_C_BINDING
implicit none
character(kind=C_CHAR),intent(in) :: name(*)
integer(C_INT), value, intent(in) :: n_nuclides
integer(C_INT), intent(in) :: i_nuclides(1:n_nuclides)
integer(C_INT), value, intent(in) :: n_temps
real(C_DOUBLE), intent(in) :: temps(1:n_temps)
real(C_DOUBLE), intent(in) :: atom_densities(1:n_nuclides)
real(C_DOUBLE), value, intent(in) :: tolerance
integer(C_INT), intent(inout) :: method
end subroutine create_macro_xs_c
subroutine calculate_xs_c(i_mat, gin, sqrtkT, uvw, total_xs, abs_xs, &
nu_fiss_xs) bind(C)
use ISO_C_BINDING

81
src/mgxs_interface.cpp
View file

@ -3,7 +3,9 @@
#include <string>
#include <unordered_set>
#include "openmc/cell.h"
#include "openmc/cross_sections.h"
#include "openmc/container_util.h"
#include "openmc/error.h"
#include "openmc/file_utils.h"
#include "openmc/geometry_aux.h"
@ -84,7 +86,7 @@ void read_mgxs()
std::string& name = nuclide_names[i_nuc];
if (already_read.find(name) == already_read.end()) {
add_mgxs_c(file_id, name, nuc_temps[i_nuc]);
add_mgxs(file_id, name, nuc_temps[i_nuc]);
already_read.insert(name);
}
@ -97,8 +99,10 @@ void read_mgxs()
file_close(file_id);
}
//==============================================================================
void
add_mgxs_c(hid_t file_id, const std::string& name,
add_mgxs(hid_t file_id, const std::string& name,
const std::vector<double>& temperature)
{
write_message("Loading " + std::string(name) + " data...", 6);
@ -118,43 +122,64 @@ add_mgxs_c(hid_t file_id, const std::string& name,
//==============================================================================
bool
query_fissionable_c(int n_nuclides, const int i_nuclides[])
void create_macro_xs()
{
bool result = false;
for (int n = 0; n < n_nuclides; n++) {
if (data::nuclides_MG[i_nuclides[n] - 1].fissionable) result = true;
// Get temperatures to read for each material
auto kTs = get_mat_kTs();
// Force all nuclides in a material to be the same representation.
// Therefore type(nuclides[mat->nuclide_[0]]) dictates type(macroxs).
// At the same time, we will find the scattering type, as that will dictate
// how we allocate the scatter object within macroxs.
for (int i = 0; i < model::materials.size(); ++i) {
if (kTs[i].size() > 0) {
// Convert atom_densities to a vector
Material* mat = model::materials[i];
std::vector<double> atom_densities(mat->atom_density_.begin(),
mat->atom_density_.end());
// Build array of pointers to nuclides_MG's Mgxs objects needed for this
// material
std::vector<Mgxs*> mgxs_ptr;
for (int i_nuclide : mat->nuclide_) {
mgxs_ptr.push_back(&data::nuclides_MG[i_nuclide]);
}
data::macro_xs.emplace_back(mat->name_, kTs[i], mgxs_ptr, atom_densities);
} else {
// Preserve the ordering of materials by including a blank entry
data::macro_xs.emplace_back();
}
}
return result;
}
//==============================================================================
void
create_macro_xs_c(const char* mat_name, int n_nuclides, const int i_nuclides[],
int n_temps, const double temps[], const double atom_densities[],
double tolerance, int& method)
std::vector<std::vector<double>> get_mat_kTs()
{
if (n_temps > 0) {
// // Convert temps to a vector
std::vector<double> temperature(temps, temps + n_temps);
std::vector<std::vector<double>> kTs(model::materials.size());
// Convert atom_densities to a vector
std::vector<double> atom_densities_vec(atom_densities,
atom_densities + n_nuclides);
for (const auto& cell : model::cells) {
// Skip non-material cells
if (cell->fill_ != C_NONE) continue;
// Build array of pointers to nuclides_MG's Mgxs objects needed for this
// material
std::vector<Mgxs*> mgxs_ptr(n_nuclides);
for (int n = 0; n < n_nuclides; n++) {
mgxs_ptr[n] = &data::nuclides_MG[i_nuclides[n] - 1];
for (int j = 0; j < cell->material_.size(); ++j) {
// Skip void materials
int i_material = cell->material_[j];
if (i_material == MATERIAL_VOID) continue;
// Get temperature of cell (rounding to nearest integer)
double sqrtkT = cell->sqrtkT_.size() == 1 ?
cell->sqrtkT_[j] : cell->sqrtkT_[0];
double kT = sqrtkT * sqrtkT;
// Add temperature if it hasn't already been added
if (!contains(kTs[i_material], kT)) {
kTs[i_material].push_back(kT);
}
}
data::macro_xs.emplace_back(mat_name, temperature, mgxs_ptr, atom_densities_vec);
} else {
// Preserve the ordering of materials by including a blank entry
data::macro_xs.emplace_back();
}
return kTs;
}
//==============================================================================