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

File:

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

src/moleculelist.cpp

@@ -142 +142 @@
 
   // header
-  Log() << Verbose(0) << "Index\tName\t\tAtoms\tFormula\tCenter\tSize" << endl;
-  Log() << Verbose(0) << "-----------------------------------------------" << endl;
+  (*out) << "Index\tName\t\tAtoms\tFormula\tCenter\tSize" << endl;
+  (*out) << "-----------------------------------------------" << endl;
   if (ListOfMolecules.size() == 0)
-    Log() << Verbose(0) << "\tNone" << endl;
+    (*out) << "\tNone" << endl;
   else {
     Origin.Zero();
@@ -162 +162 @@
       }
       // output Index, Name, number of atoms, chemical formula
-      Log() << Verbose(0) << ((*ListRunner)->ActiveFlag ? "*" : " ") << (*ListRunner)->IndexNr << "\t" << (*ListRunner)->name << "\t\t" << (*ListRunner)->AtomCount << "\t";
+      (*out) << ((*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)
-          Log() << Verbose(0) << Elemental->symbol << Counts[Elemental->Z];
+          (*out) << Elemental->symbol << Counts[Elemental->Z];
       }
       // Center and size
-      Log() << Verbose(0) << "\t" << (*ListRunner)->Center << "\t" << sqrt(size) << endl;
+      (*out) << "\t" << (*ListRunner)->Center << "\t" << sqrt(size) << endl;
     }
   }
@@ -402 +402 @@
   input.open(line.c_str());
   if (input == NULL) {
-    Log() << Verbose(1) << endl << "Unable to open " << line << ", is the directory correct?" << endl;
+    eLog() << Verbose(0) << endl << "Unable to open " << line << ", is the directory correct?" << endl;
+    performCriticalExit();
     return false;
   }
@@ -837 +838 @@
 }
 
+/***********
+ * 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 ************************************************/