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

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;
@@ -204 +186 @@
     Fragments.SumSubForces(Fragments, KeySet, BondOrder, -1.);
     // errors per atom
-    output << endl << "#Order\t" << BondOrder+1 << endl;
+    output << "#Order\t" << BondOrder+1 << endl;
     for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
       output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";
@@ -249 +231 @@
     Fragments.SumSubForces(Fragments, KeySet, BondOrder, 1.);
     // errors per atom
-    output << endl << "#Order\t" << BondOrder+1 << endl;
+    output << "#Order\t" << BondOrder+1 << endl;
     for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
       output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";