Added dump to Structure

include/tadah/mlip/structure.h

@@ -271,6 +271,12 @@ struct Structure {
   std::vector<Atom>::const_iterator begin() const;
   std::vector<Atom>::const_iterator end() const;
 
+  /** Method to dump class content to a file */
+  void dump_to_file(std::ostream &file, size_t prec=12) const;
+
+  /** Method to dump class content to a file */
+  void dump_to_file(const std::string& filepath, size_t prec=12) const;
+
   private:
     const static size_t w=15;  // controls output width
     const static size_t p=6;   // controls output precision

src/structure.cpp

@@ -241,3 +241,52 @@ std::vector<Atom>::const_iterator Structure::begin() const {
 std::vector<Atom>::const_iterator Structure::end() const { 
     return atoms.cend(); 
 }
+void Structure::dump_to_file(std::ostream& file, size_t prec) const {
+  const int n = 5;
+  file << label << std::endl;
+  file << std::fixed << std::setprecision(prec);
+  file << eweight << " " << fweight << " " << sweight << std::endl;
+  file << energy << std::endl;
+
+  file
+    << std::setw(prec+n) << cell(0,0) << " "
+    << std::setw(prec+n) << cell(0,1) << " "
+    << std::setw(prec+n) << cell(0,2) << " " << std::endl
+    << std::setw(prec+n) << cell(1,0) << " "
+    << std::setw(prec+n) << cell(1,1) << " "
+    << std::setw(prec+n) << cell(1,2) << " " << std::endl
+    << std::setw(prec+n) << cell(2,0) << " "
+    << std::setw(prec+n) << cell(2,1) << " "
+    << std::setw(prec+n) << cell(2,2) << " " << std::endl;
+
+  file 
+    << std::setw(prec+n) << stress(0,0) << " "
+    << std::setw(prec+n) << stress(0,1) << " "
+    << std::setw(prec+n) << stress(0,2) << " " << std::endl
+    << std::setw(prec+n) << stress(1,0) << " "
+    << std::setw(prec+n) << stress(1,1) << " "
+    << std::setw(prec+n) << stress(1,2) << " " << std::endl
+    << std::setw(prec+n) << stress(2,0) << " "
+    << std::setw(prec+n) << stress(2,1) << " "
+    << std::setw(prec+n) << stress(2,2) << " " << std::endl;
+
+  for (const auto& a : atoms) {
+    file << std::setw(2) << a.symbol << " "
+      << std::setw(prec+n) << a.position[0] << " "
+      << std::setw(prec+n) << a.position[1] << " "
+      << std::setw(prec+n) << a.position[2] << " "
+      << std::setw(prec+n) << a.force[0] << " "
+      << std::setw(prec+n) << a.force[1] << " "
+      << std::setw(prec+n) << a.force[2] << std::endl;
+  }
+  file << std::endl;
+}
+void Structure::dump_to_file(const std::string& filepath, size_t prec) const {
+  std::ofstream file(filepath, std::ios::app);  // Open in append mode
+  if (!file.is_open()) {
+    std::cerr << "Error: Could not open file for writing: " << filepath << std::endl;
+    return;
+  }
+  dump_to_file(file,prec);
+  file.close();
+}

src/structure_db.cpp

@@ -254,46 +254,8 @@ void StructureDB::dump_to_file(const std::string& filepath, size_t prec) const {
     std::cerr << "Error: Could not open file for writing: " << filepath << std::endl;
     return;
   }
-  const int n = 5;
   for (const auto &s : structures) {
-    file << s.label << std::endl;
-    file << std::fixed << std::setprecision(prec);
-    file << s.eweight << " " << s.fweight << " " << s.sweight << std::endl;
-    file << s.energy << std::endl;
-
-    file
-      << std::setw(prec+n) << s.cell(0,0) << " "
-      << std::setw(prec+n) << s.cell(0,1) << " "
-      << std::setw(prec+n) << s.cell(0,2) << " " << std::endl
-      << std::setw(prec+n) << s.cell(1,0) << " "
-      << std::setw(prec+n) << s.cell(1,1) << " "
-      << std::setw(prec+n) << s.cell(1,2) << " " << std::endl
-      << std::setw(prec+n) << s.cell(2,0) << " "
-      << std::setw(prec+n) << s.cell(2,1) << " "
-      << std::setw(prec+n) << s.cell(2,2) << " " << std::endl;
-
-    file 
-      << std::setw(prec+n) << s.stress(0,0) << " "
-      << std::setw(prec+n) << s.stress(0,1) << " "
-      << std::setw(prec+n) << s.stress(0,2) << " " << std::endl
-      << std::setw(prec+n) << s.stress(1,0) << " "
-      << std::setw(prec+n) << s.stress(1,1) << " "
-      << std::setw(prec+n) << s.stress(1,2) << " " << std::endl
-      << std::setw(prec+n) << s.stress(2,0) << " "
-      << std::setw(prec+n) << s.stress(2,1) << " "
-      << std::setw(prec+n) << s.stress(2,2) << " " << std::endl;
-
-    for (const auto& a : s.atoms) {
-      file << std::setw(2) << a.symbol << " "
-        << std::setw(prec+n) << a.position[0] << " "
-        << std::setw(prec+n) << a.position[1] << " "
-        << std::setw(prec+n) << a.position[2] << " "
-        << std::setw(prec+n) << a.force[0] << " "
-        << std::setw(prec+n) << a.force[1] << " "
-        << std::setw(prec+n) << a.force[2] << std::endl;
-    }
-    file << std::endl;
+    s.dump_to_file(file,prec);
   }
-
   file.close();
 }