Modified IO functions

src/IO/HDF5Functions.hpp

@@ -3,7 +3,7 @@
 #include <string>
 #include "Datatypes.hpp"
 
-int write_checkpoint(const std::string &file_path, struct Checkpoint_s &&checkpoint);
 
-int read_checkpoint(const std::string &file_path, struct Checkpoint_s &checkpoint);
+int write_checkpoint(const std::string &dir_path, const std::string &file_name, struct Checkpoint_s &&checkpoint);
 
+int read_checkpoint(const std::string &dir_path, const std::string &file_name, struct Checkpoint_s &checkpoint);

src/IO/StatsIO.cpp

@@ -2,14 +2,19 @@
 #include <fstream>
 #include <iostream>
 #include <string>
+#include <iomanip> 
+#include <filesystem>
 
 namespace poet
 {
     void writeStatsToCSV(const std::vector<ChemistryModule::error_stats> &all_stats,
                          const std::vector<std::string> &species_names,
+                         const std::string &out_dir,
                          const std::string &filename)
     {
-        std::ofstream out(filename);
+        std::filesystem::path full_path = std::filesystem::path(out_dir) / filename;
+
+        std::ofstream out(full_path);
         if (!out.is_open())
         {
             std::cerr << "Could not open " << filename << " !" << std::endl;
@@ -19,6 +24,9 @@ namespace poet
         // header
         out << "Iteration, Species, MAPE, RRSME \n";
 
+        out << std::string(75, '-') << "\n"; 
+
+        // data rows
         for (size_t i = 0; i < all_stats.size(); ++i)
         {
             for (size_t j = 0; j < species_names.size(); ++j)
@@ -28,7 +36,7 @@ namespace poet
                     << all_stats[i].mape[j] << ",\t"
                     << all_stats[i].rrsme[j] << "\n";
             }
-            out << std::endl;
+            out << "\n"; 
         }
 
         out.close();

src/IO/StatsIO.hpp

@@ -5,5 +5,6 @@ namespace poet
 {
     void writeStatsToCSV(const std::vector<ChemistryModule::error_stats> &all_stats,
                          const std::vector<std::string> &species_names,
+                         const std::string &out_dir,
                          const std::string &filename);
 } // namespace poet

src/IO/checkpoint.cpp

@@ -1,13 +1,20 @@
 #include "IO/Datatypes.hpp"
 #include <cstdint>
 #include <highfive/H5Easy.hpp>
+#include <filesystem>
 
-int write_checkpoint(const std::string &file_path, struct Checkpoint_s &&checkpoint){
+namespace fs = std::filesystem;
 
+int write_checkpoint(const std::string &dir_path, const std::string &file_name, struct Checkpoint_s &&checkpoint){
+    
+    if (!fs::exists(dir_path)) {
+        std::cerr << "Directory does not exist: " << dir_path << std::endl;
+        return -1;
+    }
+    fs::path file_path = fs::path(dir_path) / file_name;
     // TODO: errorhandling
     H5Easy::File file(file_path, H5Easy::File::Overwrite);
 
-
     H5Easy::dump(file, "/MetaParam/Iterations", checkpoint.iteration);
     H5Easy::dump(file, "/Grid/Names", checkpoint.field.GetProps());
     H5Easy::dump(file, "/Grid/Chemistry", checkpoint.field.As2DVector());
@@ -15,9 +22,16 @@ int write_checkpoint(const std::string &file_path, struct Checkpoint_s &&checkpo
     return 0;
 }
 
-int read_checkpoint(const std::string &file_path, struct Checkpoint_s &checkpoint){
+int read_checkpoint(const std::string &dir_path, const std::string &file_name, struct Checkpoint_s &checkpoint){
+    
+    fs::path file_path = fs::path(dir_path) / file_name;
 
-     H5Easy::File file(file_path, H5Easy::File::ReadOnly);
+    if (!fs::exists(file_path)) {
+        std::cerr << "File does not exist: " << file_path << std::endl;
+        return -1;
+    }
+     
+    H5Easy::File file(file_path, H5Easy::File::ReadOnly);
 
      checkpoint.iteration = H5Easy::load<uint32_t>(file, "/MetaParam/Iterations");
 

src/poet.cpp

@@ -331,7 +331,7 @@ bool checkAndRollback(ChemistryModule &chem, RuntimeParameters &params, uint32_t
             " → rolling back to iteration " + std::to_string(rollback_iter));
 
         Checkpoint_s checkpoint_read{.field = chem.getField()};
-        read_checkpoint("checkpoint" + std::to_string(rollback_iter) + ".hdf5", checkpoint_read);
+        read_checkpoint(params.out_dir, "checkpoint" + std::to_string(rollback_iter) + ".hdf5", checkpoint_read);
         current_iteration = checkpoint_read.iteration;
         return true; // rollback happened
         }
@@ -483,17 +483,17 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters &params,
     MSG("End of *coupling* iteration " + std::to_string(iter) + "/" +
         std::to_string(maxiter));
 
-    if (iter % params.control_iteration == 0)
-    {
-      writeStatsToCSV(chem.error_stats_history, chem.getField().GetProps(), "stats_overview");
-      write_checkpoint("checkpoint" + std::to_string(iter) + ".hdf5",
+    double chk_start = MPI_Wtime();
+
+    if(iter % params.checkpoint_interval == 0){
+      MSG("Writing checkpoint of iteration " + std::to_string(iter));
+      write_checkpoint(params.out_dir, "checkpoint" + std::to_string(iter) + ".hdf5",
                        {.field = chem.getField(), .iteration = iter});
     }
 
     if (iter == params.next_penalty_check)
     {
-      bool roolback_happend = checkAndRollback(chem, params, iter);
-      updatePenaltyLogic(params, roolback_happend);
+      writeStatsToCSV(chem.error_history, chem.getField().GetProps(), params.out_dir,"stats_overview");
 
       params.next_penalty_check = iter + params.penalty_iteration;
     }