Changes in src/molecule_dynamics.cpp [ebe4d6:24a5e0]

File:

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

src/molecule_dynamics.cpp

@@ -6 +6 @@
  */
 
+#include "World.hpp"
 #include "atom.hpp"
 #include "config.hpp"
@@ -162 +163 @@
 double molecule::ConstrainedPotential(struct EvaluatePotential &Params)
 {
-  double tmp, result;
+  double tmp, result=0;
 
   // go through every atom
@@ -485 +486 @@
   bool status = true;
   int MaxSteps = configuration.MaxOuterStep;
-  MoleculeListClass *MoleculePerStep = new MoleculeListClass();
+  MoleculeListClass *MoleculePerStep = new MoleculeListClass(World::get());
   // Get the Permutation Map by MinimiseConstrainedPotential
   atom **PermutationMap = NULL;
@@ -505 +506 @@
   Log() << Verbose(1) << "Filling intermediate " << MaxSteps << " steps with MDSteps of " << MDSteps << "." << endl;
   for (int step = 0; step <= MaxSteps; step++) {
-    mol = new molecule(elemente);
+    mol = World::get()->createMolecule();
     MoleculePerStep->insert(mol);
     Walker = start;