Changes in src/molecule.cpp [2ba827:46d958]

File:

• src/molecule.cpp (modified) (8 diffs)

src/molecule.cpp

@@ -8 +8 @@
 #include <boost/bind.hpp>
 
+#include "World.hpp"
 #include "atom.hpp"
 #include "bond.hpp"
@@ -30 +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(new atom), end(new atom), 
+molecule::molecule(const periodentafel * const teil) : elemente(teil), start(World::get()->createAtom()), end(World::get()->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.), 
@@ -60 +61 @@
   delete(first);
   delete(last);
-  delete(end);
-  delete(start);
+  end->getWorld()->destroyAtom(end);
+  start->getWorld()->destroyAtom(start);
 };
 
@@ -135 +136 @@
   OBSERVE;
   if (pointer != NULL) {
-    atom *walker = new atom(pointer);
+    atom *walker = pointer->clone();
     walker->Name = Malloc<char>(strlen(pointer->Name) + 1, "atom::atom: *Name");
     strcpy (walker->Name, pointer->Name);
@@ -242 +243 @@
   switch(TopBond->BondDegree) {
     case 1:
-      FirstOtherAtom = new atom();    // new atom
+      FirstOtherAtom = World::get()->createAtom();    // new atom
       FirstOtherAtom->type = elemente->FindElement(1);  // element is Hydrogen
       FirstOtherAtom->v.CopyVector(&TopReplacement->v); // copy velocity
@@ -299 +300 @@
 
       // create the two Hydrogens ...
-      FirstOtherAtom = new atom();
-      SecondOtherAtom = new atom();
+      FirstOtherAtom = World::get()->createAtom();
+      SecondOtherAtom = World::get()->createAtom();
       FirstOtherAtom->type = elemente->FindElement(1);
       SecondOtherAtom->type = elemente->FindElement(1);
@@ -354 +355 @@
     case 3:
       // take the "usual" tetraoidal angle and add the three Hydrogen in direction of the bond (height of the tetraoid)
-      FirstOtherAtom = new atom();
-      SecondOtherAtom = new atom();
-      ThirdOtherAtom = new atom();
+      FirstOtherAtom = World::get()->createAtom();
+      SecondOtherAtom = World::get()->createAtom();
+      ThirdOtherAtom = World::get()->createAtom();
       FirstOtherAtom->type = elemente->FindElement(1);
       SecondOtherAtom->type = elemente->FindElement(1);
@@ -475 +476 @@
     MDSteps++;
   for(i=0;i<NumberOfAtoms;i++){
-    Walker = new atom;
+    Walker = World::get()->createAtom();
     getline(xyzfile,line,'\n');
     istringstream *item = new istringstream(line);