Changes in src/datacreator.cpp [fb9364:cc2ee5]

File:

• src/datacreator.cpp (modified) (3 diffs, 1 prop)

src/datacreator.cpp

@@ -22 +22 @@
   name << dir << "/" << filename;
   output.open(name.str().c_str(), ios::out);
+  if (output == NULL) {
+    cout << "Unable to open " << name.str() << " for writing, is directory correct?" << endl;
+    return false;
+  }
+  return true;
+}; 
+
+/** Opens a file for appending with \a *filename in \a *dir.
+ * \param output file handle on return
+ * \param *dir directory
+ * \param *filename name of file
+ * \return true if file has been opened
+ */
+bool AppendOutputFile(ofstream &output, const char *dir, const char *filename)
+{
+  stringstream name;
+  name << dir << "/" << filename;
+  output.open(name.str().c_str(), ios::app);
   if (output == NULL) {
     cout << "Unable to open " << name.str() << " for writing, is directory correct?" << endl;
@@ -186 +204 @@
     Fragments.SumSubForces(Fragments, KeySet, BondOrder, -1.);
     // errors per atom
-    output << "#Order\t" << BondOrder+1 << endl;
+    output << endl << "#Order\t" << BondOrder+1 << endl;
     for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
       output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";
@@ -231 +249 @@
     Fragments.SumSubForces(Fragments, KeySet, BondOrder, 1.);
     // errors per atom
-    output << "#Order\t" << BondOrder+1 << endl;
+    output << endl << "#Order\t" << BondOrder+1 << endl;
     for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
       output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";