Changes in src/molecule.cpp [24a5e0:ead4e6]

File:

• src/molecule.cpp (modified) (7 diffs)

src/molecule.cpp

@@ -31 +31 @@
  * Initialises molecule list with correctly referenced start and end, and sets molecule::last_atom to zero.
  */
-molecule::molecule(const periodentafel * const teil) : elemente(teil), start(World::get()->createAtom()), end(World::get()->createAtom()),
+molecule::molecule(const periodentafel * const teil) : elemente(teil), start(World::getInstance().createAtom()), end(World::getInstance().createAtom()),
   first(new bond(start, end, 1, -1)), last(new bond(start, end, 1, -1)), MDSteps(0), AtomCount(0), 
   BondCount(0), ElementCount(0), NoNonHydrogen(0), NoNonBonds(0), NoCyclicBonds(0), BondDistance(0.), 
@@ -56 +56 @@
 
 molecule *NewMolecule(){
-  return new molecule(World::get()->getPeriode());
+  return new molecule(World::getInstance().getPeriode());
 }
 
@@ -99 +99 @@
 
 std::string molecule::calcFormula(){
-  int Counts[MAX_ELEMENTS];
+  std::map<atomicNumber_t,unsigned int> counts;
   stringstream sstr;
-  for (int j = 0; j<MAX_ELEMENTS;j++)
-    Counts[j] = 0;
+  periodentafel *periode = World::getInstance().getPeriode();
   for(atom *Walker = start; Walker != end; Walker = Walker->next) {
-    Counts[Walker->type->Z]++;
-  }
-  for(element* Elemental = elemente->end; Elemental != elemente->start; Elemental = Elemental->previous) {
-    if (Counts[Elemental->Z] != 0)
-      sstr << Elemental->symbol << Counts[Elemental->Z];
+    counts[Walker->type->getNumber()]++;
+  }
+  std::map<atomicNumber_t,unsigned int>::reverse_iterator iter;
+  for(iter = counts.rbegin(); iter != counts.rend(); ++iter) {
+    atomicNumber_t Z = (*iter).first;
+    sstr << periode->FindElement(Z)->symbol << (*iter).second;
   }
   return sstr.str();
@@ -261 +261 @@
   switch(TopBond->BondDegree) {
     case 1:
-      FirstOtherAtom = World::get()->createAtom();    // new atom
+      FirstOtherAtom = World::getInstance().createAtom();    // new atom
       FirstOtherAtom->type = elemente->FindElement(1);  // element is Hydrogen
       FirstOtherAtom->v.CopyVector(&TopReplacement->v); // copy velocity
@@ -318 +318 @@
 
       // create the two Hydrogens ...
-      FirstOtherAtom = World::get()->createAtom();
-      SecondOtherAtom = World::get()->createAtom();
+      FirstOtherAtom = World::getInstance().createAtom();
+      SecondOtherAtom = World::getInstance().createAtom();
       FirstOtherAtom->type = elemente->FindElement(1);
       SecondOtherAtom->type = elemente->FindElement(1);
@@ -373 +373 @@
     case 3:
       // take the "usual" tetraoidal angle and add the three Hydrogen in direction of the bond (height of the tetraoid)
-      FirstOtherAtom = World::get()->createAtom();
-      SecondOtherAtom = World::get()->createAtom();
-      ThirdOtherAtom = World::get()->createAtom();
+      FirstOtherAtom = World::getInstance().createAtom();
+      SecondOtherAtom = World::getInstance().createAtom();
+      ThirdOtherAtom = World::getInstance().createAtom();
       FirstOtherAtom->type = elemente->FindElement(1);
       SecondOtherAtom->type = elemente->FindElement(1);
@@ -494 +494 @@
     MDSteps++;
   for(i=0;i<NumberOfAtoms;i++){
-    Walker = World::get()->createAtom();
+    Walker = World::getInstance().createAtom();
     getline(xyzfile,line,'\n');
     istringstream *item = new istringstream(line);