Changes in src/periodentafel.cpp [cc2ee5:82cd9f]

File:

• src/periodentafel.cpp (modified) (19 diffs, 1 prop)

src/periodentafel.cpp

@@ -1 +1 @@
 /** \file periodentafel.cpp
- *
+ * 
  * Function implementations for the class periodentafel.
- *
+ * 
  */
 
@@ -14 +14 @@
  * Initialises start and end of list and resets periodentafel::checkliste to false.
  */
-periodentafel::periodentafel()
-{
-  start = new element;
-  end = new element;
-  start->previous = NULL;
-  start->next = end;
-  end->previous = start;
+periodentafel::periodentafel() 
+{ 
+  start = new element; 
+  end = new element; 
+  start->previous = NULL; 
+  start->next = end; 
+  end->previous = start; 
   end->next = NULL;
 };
@@ -27 +27 @@
  * Removes every element and afterwards deletes start and end of list.
  */
-periodentafel::~periodentafel()
-{
-  CleanupPeriodtable();
-  delete(end);
-  delete(start);
-};
+periodentafel::~periodentafel() 
+{ 
+  CleanupPeriodtable(); 
+  delete(end); 
+  delete(start); 
+}; 
 
 /** Adds element to period table list
@@ -38 +38 @@
  * \return true - succeeded, false - does not occur
  */
-bool periodentafel::AddElement(element *pointer)
-{
+bool periodentafel::AddElement(element *pointer) 
+{ 
   pointer->sort = &pointer->Z;
   if (pointer->Z < 1 && pointer->Z >= MAX_ELEMENTS)
     cout << Verbose(0) << "Invalid Z number!\n";
-  return add(pointer, end);
+  return add(pointer, end); 
 };
 
@@ -50 +50 @@
  * \return true - succeeded, false - element not found
  */
-bool periodentafel::RemoveElement(element *pointer)
-{
-  return remove(pointer, start, end);
+bool periodentafel::RemoveElement(element *pointer) 
+{ 
+  return remove(pointer, start, end); 
 };
 
@@ -58 +58 @@
  * \return true - succeeded, false - does not occur
  */
-bool periodentafel::CleanupPeriodtable()
-{
-  return cleanup(start,end);
+bool periodentafel::CleanupPeriodtable() 
+{ 
+  return cleanup(start,end); 
 };
 
@@ -76 +76 @@
     cout << Verbose(0) << "Mass: " << endl;
     cin >> walker->mass;
-    walker->Z = Z;
-    cout << Verbose(0) << "Atomic number: " << walker->Z << endl;
+    walker->Z = Z;  
+    cout << Verbose(0) << "Atomic number: " << walker->Z << endl;  
     cout << Verbose(0) << "Name [max 64 chars]: " << endl;
     cin >> walker->name;
@@ -105 +105 @@
 /** Asks for element number and returns pointer to element
  */
-element * periodentafel::AskElement()
+element * periodentafel::AskElement() 
 {
   element *walker = NULL;
@@ -117 +117 @@
 };
 
+
 /** Prints period table to given stream.
  * \param output stream
- */
+ */ 
 bool periodentafel::Output(ofstream *output) const
 {
@@ -130 +131 @@
     }
     return result;
-  } else
+  } else 
     return false;
 };
@@ -137 +138 @@
  * \param *output output stream
  * \param *checkliste elements table for this molecule
- */
+ */ 
 bool periodentafel::Checkout(ofstream *output, const int *checkliste) const
 {
@@ -151 +152 @@
       if ((walker != NULL) && (walker->Z > 0) && (walker->Z < MAX_ELEMENTS) && (checkliste[walker->Z])) {
         walker->No = No;
-        result = result && walker->Checkout(output, No++, checkliste[walker->Z]);
+        result = result && walker->Checkout(output, No++, checkliste[walker->Z]);      
       }
     }
     return result;
-  } else
+  } else 
     return false;
 };
+
 
 /** Loads element list from file.
@@ -169 +171 @@
   bool status = true;
   bool otherstatus = true;
-  char filename[255];
-
+  char *filename = new char[MAXSTRINGSIZE];
+  
   // fill elements DB
   strncpy(filename, path, MAXSTRINGSIZE);
@@ -223 +225 @@
   if (infile != NULL) {
     while (!infile.eof()) {
+        infile >> tmp;
+        infile >> ws;
+        infile >> FindElement((int)tmp)->Valence;
+        infile >> ws;
+        //cout << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->Valence << " valence electrons." << endl;
+    }
+    infile.close();
+    infile.clear();
+  } else
+    otherstatus = false;
+
+  // fill valence DB per element
+  strncpy(filename, path, MAXSTRINGSIZE);
+  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
+  strncat(filename, STANDARDORBITALDB, MAXSTRINGSIZE-strlen(filename));
+  infile.open(filename);
+  if (infile != NULL) {
+    while (!infile.eof()) {
       infile >> tmp;
       infile >> ws;
-      infile >> FindElement((int)tmp)->Valence;
-      infile >> ws;
-      //cout << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->Valence << " valence electrons." << endl;
+      infile >> FindElement((int)tmp)->NoValenceOrbitals;
+      infile >> ws;
+      //cout << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->NoValenceOrbitals << " number of singly occupied valence orbitals." << endl;
     }
     infile.close();
@@ -233 +253 @@
   } else
     otherstatus = false;
-
-  // fill valence DB per element
-  strncpy(filename, path, MAXSTRINGSIZE);
-  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
-  strncat(filename, STANDARDORBITALDB, MAXSTRINGSIZE-strlen(filename));
-  infile.open(filename);
-  if (infile != NULL) {
-    while (!infile.eof()) {
-      infile >> tmp;
-      infile >> ws;
-      infile >> FindElement((int)tmp)->NoValenceOrbitals;
-      infile >> ws;
-      //cout << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->NoValenceOrbitals << " number of singly occupied valence orbitals." << endl;
-    }
-    infile.close();
-    infile.clear();
-  } else
-    otherstatus = false;
-
+  
   // fill H-BondDistance DB per element
   strncpy(filename, path, MAXSTRINGSIZE);
@@ -259 +261 @@
   if (infile != NULL) {
     while (!infile.eof()) {
-      infile >> tmp;
+        infile >> tmp;
       ptr = FindElement((int)tmp);
-      infile >> ws;
+        infile >> ws;
       infile >> ptr->HBondDistance[0];
       infile >> ptr->HBondDistance[1];
       infile >> ptr->HBondDistance[2];
-      infile >> ws;
+        infile >> ws;
       //cout << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->HBondDistance[0] << " Angstrom typical distance to hydrogen." << endl;
     }
@@ -272 +274 @@
   } else
     otherstatus = false;
-
+  
   // fill H-BondAngle DB per element
   strncpy(filename, path, MAXSTRINGSIZE);
@@ -292 +294 @@
   } else
     otherstatus = false;
-
+  
   if (!otherstatus)
-    cerr << "WARNING: Something went wrong while parsing the other databases!" << endl;
-
+    cerr << "ERROR: Something went wrong while parsing the databases!" << endl;
+  
   return status;
 };
@@ -306 +308 @@
   ofstream f;
   char filename[MAXSTRINGSIZE];
-
+  
   strncpy(filename, path, MAXSTRINGSIZE);
   strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));