Changeset 23409a for molecuilder/src

Timestamp:

Apr 28, 2008, 7:16:42 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

bd8439

Parents:

1f7265

Message:

OutputConfigForListOfFragments(): various ofstream gathered into a single one: output

Preparation for adding "AdjacencyFile" next

File:

• molecuilder/src/moleculelist.cpp (modified) (5 diffs)

molecuilder/src/moleculelist.cpp

@@ -313 +313 @@
   char *FragmentNumber;
   int FragmentCounter = 0;
-  ofstream TEFile;
-  ofstream ForcesFile;
-  ofstream KeySetFile;
+  ofstream output;
   element *runner = NULL;
   
@@ -388 +386 @@
   // open file for the total energy factor
   sprintf(TEFilename, "%s/%s%s", PathBackup, prefix, "TE-Factors.dat");
-  TEFile.open(TEFilename, ios::out);
+  output.open(TEFilename, ios::out);
   // output TEList (later to file AtomicTEList.dat)
   cout << Verbose(2) << "Saving " << prefix << " energy factors ...";
   //cout << Verbose(1) << "Final ATEList: ";
-  //less TEFile << prefix << "TE\t";
+  //less output << prefix << "TE\t";
   for(int i=0;i<NumberOfMolecules;i++) {
     //cout << TEList[i] << "\t";
     //if (TEList[i] != 0)
-      TEFile << TEList[i] << "\t";
+      output << TEList[i] << "\t";
   }
   //cout << endl;
-  TEFile << endl;
-  TEFile.close();
+  output << endl;
+  output.close();
   cout << " done." << endl;
   
   // open file for the force factors
   sprintf(TEFilename, "%s/%s%s", PathBackup, prefix, "Forces-Factors.dat");
-  ForcesFile.open(TEFilename, ios::out);
+  output.open(TEFilename, ios::out);
   //cout << Verbose(1) << "Final AtomicForcesList: ";
   cout << Verbose(2) << "Saving " << prefix << " force factors ...";
-  //ForcesFile << prefix << "Forces" << endl;
+  //output << prefix << "Forces" << endl;
   for(int j=0;j<NumberOfMolecules;j++) {
     //if (TEList[j] != 0) {
@@ -421 +419 @@
             if ((Walker->GetTrueFather() != NULL) && (Walker->GetTrueFather() != Walker)) {// if there is a real father, prints its index
               cerr << "Walker is " << *Walker << " with true father " << *( Walker->GetTrueFather()) << ", its number " << Walker->GetTrueFather()->nr << " and index " << SortIndex[Walker->GetTrueFather()->nr] << "." << endl;  
-              ForcesFile <<  SortIndex[Walker->GetTrueFather()->nr] << "\t";
+              output <<  SortIndex[Walker->GetTrueFather()->nr] << "\t";
             } else  // otherwise a -1 to indicate an added saturation hydrogen
-              ForcesFile << "-1\t";
+              output << "-1\t";
           }
         }
@@ -429 +427 @@
     }
     //cout << endl << endl;
-    ForcesFile << endl;
-  }
-  ForcesFile.close();
+    output << endl;
+  }
+  output.close();
   cout << " done." << endl;
 
   // open KeySet file
   sprintf(TEFilename, "%s/%s%s", PathBackup, prefix, "KeySets.dat");
-  KeySetFile.open(TEFilename, ios::out);
+  output.open(TEFilename, ios::out);
   cout << Verbose(2) << "Saving " << prefix << " key sets of each subgraph ...";
   for(int j=0;j<NumberOfMolecules;j++) {
@@ -448 +446 @@
         if ((Walker->GetTrueFather() != NULL)) // if there is a real father, prints its index
 #endif 
-          KeySetFile <<  Walker->GetTrueFather()->nr << "\t";
+          output <<  Walker->GetTrueFather()->nr << "\t";
 #ifdef ADDHYDROGEN
         else  // otherwise a -1 to indicate an added saturation hydrogen
-          KeySetFile << "-1\t";
+          output << "-1\t";
 #endif 
       }
       //cout << endl << endl;
-      KeySetFile << endl;
-    }
-  KeySetFile.close();
+      output << endl;
+    }
+  output.close();
   cout << " done." << endl;