Changes in src/moleculelist.cpp [477bb2:482373]

File:

• src/moleculelist.cpp (modified) (4 diffs)

src/moleculelist.cpp

@@ -142 +142 @@
 
   // header
-  (*out) << "Index\tName\t\tAtoms\tFormula\tCenter\tSize" << endl;
-  (*out) << "-----------------------------------------------" << endl;
+  Log() << Verbose(0) << "Index\tName\t\tAtoms\tFormula\tCenter\tSize" << endl;
+  Log() << Verbose(0) << "-----------------------------------------------" << endl;
   if (ListOfMolecules.size() == 0)
-    (*out) << "\tNone" << endl;
+    Log() << Verbose(0) << "\tNone" << endl;
   else {
     Origin.Zero();
@@ -162 +162 @@
       }
       // output Index, Name, number of atoms, chemical formula
-      (*out) << ((*ListRunner)->ActiveFlag ? "*" : " ") << (*ListRunner)->IndexNr << "\t" << (*ListRunner)->name << "\t\t" << (*ListRunner)->AtomCount << "\t";
+      Log() << Verbose(0) << ((*ListRunner)->ActiveFlag ? "*" : " ") << (*ListRunner)->IndexNr << "\t" << (*ListRunner)->name << "\t\t" << (*ListRunner)->AtomCount << "\t";
       Elemental = (*ListRunner)->elemente->end;
       while(Elemental->previous != (*ListRunner)->elemente->start) {
         Elemental = Elemental->previous;
         if (Counts[Elemental->Z] != 0)
-          (*out) << Elemental->symbol << Counts[Elemental->Z];
+          Log() << Verbose(0) << Elemental->symbol << Counts[Elemental->Z];
       }
       // Center and size
-      (*out) << "\t" << (*ListRunner)->Center << "\t" << sqrt(size) << endl;
+      Log() << Verbose(0) << "\t" << (*ListRunner)->Center << "\t" << sqrt(size) << endl;
     }
   }
@@ -402 +402 @@
   input.open(line.c_str());
   if (input == NULL) {
-    eLog() << Verbose(0) << endl << "Unable to open " << line << ", is the directory correct?" << endl;
-    performCriticalExit();
+    Log() << Verbose(1) << endl << "Unable to open " << line << ", is the directory correct?" << endl;
     return false;
   }
@@ -838 +837 @@
 }
 
-/***********
- * Methods Moved here from the menus
- */
-
-void MoleculeListClass::flipChosen() {
-  int j;
-  Log() << Verbose(0) << "Enter index of molecule: ";
-  cin >> j;
-  for(MoleculeList::iterator ListRunner = ListOfMolecules.begin(); ListRunner != ListOfMolecules.end(); ListRunner++)
-    if ((*ListRunner)->IndexNr == j)
-      (*ListRunner)->ActiveFlag = !(*ListRunner)->ActiveFlag;
-}
-
-void MoleculeListClass::createNewMolecule(periodentafel *periode) {
-  molecule *mol = NULL;
-  mol = new molecule(periode);
-  insert(mol);
-};
-
-void MoleculeListClass::loadFromXYZ(periodentafel *periode){
-  molecule *mol = NULL;
-  Vector center;
-  char filename[MAXSTRINGSIZE];
-  Log() << Verbose(0) << "Format should be XYZ with: ShorthandOfElement\tX\tY\tZ" << endl;
-  mol = new molecule(periode);
-  do {
-    Log() << Verbose(0) << "Enter file name: ";
-    cin >> filename;
-  } while (!mol->AddXYZFile(filename));
-  mol->SetNameFromFilename(filename);
-  // center at set box dimensions
-  mol->CenterEdge(&center);
-  mol->cell_size[0] = center.x[0];
-  mol->cell_size[1] = 0;
-  mol->cell_size[2] = center.x[1];
-  mol->cell_size[3] = 0;
-  mol->cell_size[4] = 0;
-  mol->cell_size[5] = center.x[2];
-  insert(mol);
-}
-
-void MoleculeListClass::changeName(){
-  char filename[MAXSTRINGSIZE];
-  molecule *mol = NULL;
-  int nr;
-  do {
-    Log() << Verbose(0) << "Enter index of molecule: ";
-    cin >> nr;
-    mol = ReturnIndex(nr);
-  } while (mol == NULL);
-  Log() << Verbose(0) << "Enter name: ";
-  cin >> filename;
-  strcpy(mol->name, filename);
-}
-
-void MoleculeListClass::setMoleculeFilename() {
-  char filename[MAXSTRINGSIZE];
-  int nr;
-  molecule *mol = NULL;
-  do {
-    Log() << Verbose(0) << "Enter index of molecule: ";
-    cin >> nr;
-    mol = ReturnIndex(nr);
-  } while (mol == NULL);
-  Log() << Verbose(0) << "Enter name: ";
-  cin >> filename;
-  mol->SetNameFromFilename(filename);
-}
-
-void MoleculeListClass::parseXYZIntoMolecule(){
-  char filename[MAXSTRINGSIZE];
-  int nr;
-  molecule *mol = NULL;
-  mol = NULL;
-  do {
-   Log() << Verbose(0) << "Enter index of molecule: ";
-   cin >> nr;
-   mol = ReturnIndex(nr);
-  } while (mol == NULL);
-  Log() << Verbose(0) << "Format should be XYZ with: ShorthandOfElement\tX\tY\tZ" << endl;
-  do {
-   Log() << Verbose(0) << "Enter file name: ";
-   cin >> filename;
-  } while (!mol->AddXYZFile(filename));
-  mol->SetNameFromFilename(filename);
-};
-
-void MoleculeListClass::eraseMolecule(){
-  int nr;
-  molecule *mol = NULL;
-  Log() << Verbose(0) << "Enter index of molecule: ";
-  cin >> nr;
-  for(MoleculeList::iterator ListRunner = ListOfMolecules.begin(); ListRunner != ListOfMolecules.end(); ListRunner++)
-    if (nr == (*ListRunner)->IndexNr) {
-      mol = *ListRunner;
-      ListOfMolecules.erase(ListRunner);
-      delete(mol);
-      break;
-    }
-};
-
 
 /******************************************* Class MoleculeLeafClass ************************************************/