[wip] fix: add base_totals to SurrogateSetup

src/Chemistry/ChemistryModule.cpp

@@ -309,9 +309,10 @@ void poet::ChemistryModule::initializeInterp(
       map_copy = this->dht->getKeySpecies();
       for (auto i = 0; i < map_copy.size(); i++) {
         const std::uint32_t signif =
-            static_cast<std::uint32_t>(map_copy[i]) - (map_copy[i] > InterpolationModule::COARSE_DIFF
-                               ? InterpolationModule::COARSE_DIFF
-                               : 0);
+            static_cast<std::uint32_t>(map_copy[i]) -
+            (map_copy[i] > InterpolationModule::COARSE_DIFF
+                 ? InterpolationModule::COARSE_DIFF
+                 : 0);
         map_copy[i] = signif;
       }
     }
@@ -368,7 +369,8 @@ void poet::ChemistryModule::unshuffleField(const std::vector<double> &in_buffer,
     }
   }
 }
-  
-void poet::ChemistryModule::set_ai_surrogate_validity_vector(std::vector<int> r_vector) {
+
+void poet::ChemistryModule::set_ai_surrogate_validity_vector(
+    std::vector<int> r_vector) {
   this->ai_surrogate_validity_vector = r_vector;
 }

src/Chemistry/ChemistryModule.hpp

@@ -76,6 +76,7 @@ public:
 
   struct SurrogateSetup {
     std::vector<std::string> prop_names;
+    std::array<double, 2> base_totals;
 
     bool dht_enabled;
     std::uint32_t dht_size_mb;
@@ -96,6 +97,8 @@ public:
     this->interp_enabled = setup.interp_enabled;
     this->ai_surrogate_enabled = setup.ai_surrogate_enabled;
 
+    this->base_totals = setup.base_totals;
+
     if (this->dht_enabled || this->interp_enabled) {
       this->initializeDHT(setup.dht_size_mb, this->params.dht_species);
     }
@@ -223,8 +226,8 @@ public:
   };
 
   /**
-  *  **Master only** Set the ai surrogate validity vector from R
-  */
+   *  **Master only** Set the ai surrogate validity vector from R
+   */
   void set_ai_surrogate_validity_vector(std::vector<int> r_vector);
 
   std::vector<uint32_t> GetWorkerInterpolationCalls() const;

src/poet.cpp

@@ -34,6 +34,8 @@
 #include <Rcpp/DataFrame.h>
 #include <Rcpp/Function.h>
 #include <Rcpp/vector/instantiation.h>
+#include <algorithm>
+#include <array>
 #include <cstdint>
 #include <cstdlib>
 #include <memory>
@@ -150,7 +152,7 @@ int parseInitValues(int argc, char **argv, RuntimeParameters &params) {
 
   app.add_flag("--qs", params.as_qs,
                "Save output as .qs file instead of default .qs2");
-	       
+
   std::string init_file;
   std::string runtime_file;
 
@@ -178,8 +180,10 @@ int parseInitValues(int argc, char **argv, RuntimeParameters &params) {
 
   // set the output extension
   params.out_ext = "qs2";
-  if (params.as_rds) params.out_ext = "rds";
-  if (params.as_qs)  params.out_ext = "qs";
+  if (params.as_rds)
+    params.out_ext = "rds";
+  if (params.as_qs)
+    params.out_ext = "qs";
 
   if (MY_RANK == 0) {
     // MSG("Complete results storage is " + BOOL_PRINT(simparams.store_result));
@@ -293,7 +297,7 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, const RuntimeParameters &params,
     const double &dt = params.timesteps[iter - 1];
 
     std::cout << std::endl;
-    
+
     /* displaying iteration number, with C++ and R iterator */
     MSG("Going through iteration " + std::to_string(iter) + "/" +
         std::to_string(maxiter));
@@ -396,7 +400,7 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, const RuntimeParameters &params,
   } // END SIMULATION LOOP
 
   std::cout << std::endl;
-  
+
   Rcpp::List chem_profiling;
   chem_profiling["simtime"] = chem.GetChemistryTime();
   chem_profiling["loop"] = chem.GetMasterLoopTime();
@@ -483,6 +487,29 @@ std::vector<std::string> getSpeciesNames(const Field &&field, int root,
   return species_names_out;
 }
 
+std::array<double, 2> getBaseTotals(Field &&field, int root, MPI_Comm comm) {
+  std::array<double, 2> base_totals;
+
+  int rank;
+  MPI_Comm_rank(comm, &rank);
+
+  const bool is_master = root == rank;
+
+  if (is_master) {
+    const auto h_col = field["H"];
+    const auto o_col = field["O"];
+
+    base_totals[0] = *std::min_element(h_col.begin(), h_col.end());
+    base_totals[1] = *std::min_element(o_col.begin(), o_col.end());
+    MPI_Bcast(base_totals.data(), 2, MPI_DOUBLE, root, MPI_COMM_WORLD);
+    return base_totals;
+  }
+
+  MPI_Bcast(base_totals.data(), 2, MPI_DOUBLE, root, comm);
+
+  return base_totals;
+}
+
 int main(int argc, char *argv[]) {
   int world_size;
 
@@ -529,8 +556,8 @@ int main(int argc, char *argv[]) {
                               init_list.getChemistryInit(), MPI_COMM_WORLD);
 
     const ChemistryModule::SurrogateSetup surr_setup = {
-
         getSpeciesNames(init_list.getInitialGrid(), 0, MPI_COMM_WORLD),
+        getBaseTotals(init_list.getInitialGrid(), 0, MPI_COMM_WORLD),
         run_params.use_dht,
         run_params.dht_size,
         run_params.use_interp,