Changes in src/molecule_dynamics.cpp [4a7776a:7218f8]

File:

• src/molecule_dynamics.cpp (modified) (3 diffs)

src/molecule_dynamics.cpp

@@ -193 +193 @@
 {
   stringstream zeile1, zeile2;
-  int *DoubleList = Malloc<int>(AtomCount, "PrintPermutationMap: *DoubleList");
+  int *DoubleList = Calloc<int>(AtomCount, "PrintPermutationMap: *DoubleList");
   int doubles = 0;
-  for (int i=0;i<AtomCount;i++)
-    DoubleList[i] = 0;
   zeile1 << "PermutationMap: ";
   zeile2 << "                ";
@@ -243 +241 @@
 void CreateInitialLists(ofstream *out, molecule *mol, struct EvaluatePotential &Params)
 {
-  for (int i=mol->AtomCount; i--;)
-    Params.DoubleList[i] = 0;  // stores for how many atoms in startstep this atom is a target in endstep
-
   atom *Walker = mol->start;
   while (Walker->next != mol->end) {
@@ -347 +342 @@
   double Potential, OldPotential, OlderPotential;
   struct EvaluatePotential Params;
-  Params.PermutationMap = Malloc<atom*>(AtomCount, "molecule::MinimiseConstrainedPotential: Params.**PermutationMap");
+  Params.PermutationMap = Calloc<atom*>(AtomCount, "molecule::MinimiseConstrainedPotential: Params.**PermutationMap");
   Params.DistanceList = Malloc<DistanceMap*>(AtomCount, "molecule::MinimiseConstrainedPotential: Params.**DistanceList");
   Params.DistanceIterators = Malloc<DistanceMap::iterator>(AtomCount, "molecule::MinimiseConstrainedPotential: Params.*DistanceIterators");
-  Params.DoubleList = Malloc<int>(AtomCount, "molecule::MinimiseConstrainedPotential: Params.*DoubleList");
+  Params.DoubleList = Calloc<int>(AtomCount, "molecule::MinimiseConstrainedPotential: Params.*DoubleList");
   Params.StepList = Malloc<DistanceMap::iterator>(AtomCount, "molecule::MinimiseConstrainedPotential: Params.*StepList");
   int round;