From 75fd0a7f78116681ccc9126f71fea9b27d95360f Mon Sep 17 00:00:00 2001
From: agnelson <agnelson@anl.gov>
Date: Tue, 5 Oct 2021 14:12:31 -0500
Subject: [PATCH] Added test of volume calc from MG mode, then corrected 2
 issues: the first led to #1698, the second led to the test failing as volume
 calcs need atom densities but they existed in a different location in MG
 mode. To fix the former, if blocks were placed to point to the MG nuclide
 data as necessary, and the latter by calling Material.finalize() at the
 appropriate spot in the MG code

---
 src/material.cpp                           | 32 ++++++++++++----------
 src/mgxs_interface.cpp                     |  6 +++-
 src/volume_calc.cpp                        |  7 +++--
 tests/regression_tests/volume_calc/test.py |  2 ++
 4 files changed, 29 insertions(+), 18 deletions(-)

diff --git a/src/material.cpp b/src/material.cpp
index ca29ce7404..30dfa5ed50 100644
--- a/src/material.cpp
+++ b/src/material.cpp
@@ -349,24 +349,26 @@ Material::~Material()
 void Material::finalize()
 {
   // Set fissionable if any nuclide is fissionable
-  for (const auto& i_nuc : nuclide_) {
-    if (data::nuclides[i_nuc]->fissionable_) {
-      fissionable_ = true;
-      break;
+  if (settings::run_CE) {
+    for (const auto& i_nuc : nuclide_) {
+      if (data::nuclides[i_nuc]->fissionable_) {
+        fissionable_ = true;
+        break;
+      }
     }
+
+    // Generate material bremsstrahlung data for electrons and positrons
+    if (settings::photon_transport &&
+        settings::electron_treatment == ElectronTreatment::TTB) {
+      this->init_bremsstrahlung();
+    }
+
+    // Assign thermal scattering tables
+    this->init_thermal();
   }
 
-  // Generate material bremsstrahlung data for electrons and positrons
-  if (settings::photon_transport &&
-      settings::electron_treatment == ElectronTreatment::TTB) {
-    this->init_bremsstrahlung();
-  }
-
-  // Assign thermal scattering tables
-  this->init_thermal();
-
-  // Normalize density
-  this->normalize_density();
+// Normalize density
+this->normalize_density();
 }
 
 void Material::normalize_density()
diff --git a/src/mgxs_interface.cpp b/src/mgxs_interface.cpp
index 1a6dab5c6a..77085d57c8 100644
--- a/src/mgxs_interface.cpp
+++ b/src/mgxs_interface.cpp
@@ -123,10 +123,14 @@ void MgxsInterface::create_macro_xs()
   // 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) {
+    // First we have to normalize the densities as it has not been called yet
+    // for MG mode
+    auto& mat {model::materials[i]};
+    mat->finalize();
     if (kTs[i].size() > 0) {
       // Convert atom_densities to a vector
-      auto& mat {model::materials[i]};
       vector<double> atom_densities(
         mat->atom_density_.begin(), mat->atom_density_.end());
 
diff --git a/src/volume_calc.cpp b/src/volume_calc.cpp
index ae738d6bb1..3ae98fdc38 100644
--- a/src/volume_calc.cpp
+++ b/src/volume_calc.cpp
@@ -8,6 +8,7 @@
 #include "openmc/hdf5_interface.h"
 #include "openmc/material.h"
 #include "openmc/message_passing.h"
+#include "openmc/mgxs_interface.h"
 #include "openmc/nuclide.h"
 #include "openmc/output.h"
 #include "openmc/random_lcg.h"
@@ -237,7 +238,8 @@ vector<VolumeCalculation::Result> VolumeCalculation::execute() const
       // Create 2D array to store atoms/uncertainty for each nuclide. Later this
       // is compressed into vectors storing only those nuclides that are
       // non-zero
-      auto n_nuc = data::nuclides.size();
+      auto n_nuc = settings::run_CE ? data::nuclides.size()
+                                    : data::mg.nuclides_.size();
       xt::xtensor<double, 2> atoms({n_nuc, 2}, 0.0);
 
 #ifdef OPENMC_MPI
@@ -442,7 +444,8 @@ void VolumeCalculation::to_hdf5(
 
     vector<std::string> nucnames;
     for (int i_nuc : result.nuclides) {
-      nucnames.push_back(data::nuclides[i_nuc]->name_);
+      nucnames.push_back(settings::run_CE ? data::nuclides[i_nuc]->name_
+                                          : data::mg.nuclides_[i_nuc].name);
     }
 
     // Create array of total # of atoms with uncertainty for each nuclide
diff --git a/tests/regression_tests/volume_calc/test.py b/tests/regression_tests/volume_calc/test.py
index fc96e4a551..ddca3ceaa7 100644
--- a/tests/regression_tests/volume_calc/test.py
+++ b/tests/regression_tests/volume_calc/test.py
@@ -100,6 +100,8 @@ class VolumeTest(PyAPITestHarness):
             for iso in ['H1', 'O16', 'B10', 'Mo99', 'U235']:
                 mat = openmc.XSdata(iso, groups)
                 mat.order = 0
+                mat.atomic_weight_ratio = \
+                    openmc.data.atomic_mass(iso) / openmc.data.NEUTRON_MASS
                 mat.set_scatter_matrix(scatter)
                 if iso == 'U235':
                     mat.set_nu_fission(np.multiply(nu, fiss))