Changes in src/molecule_dynamics.cpp [456e78:e4afb4]

File:

• src/molecule_dynamics.cpp (modified) (2 diffs)

src/molecule_dynamics.cpp

@@ -484 +484 @@
            atoms.end(),
            boost::bind(&atom::EvaluateConstrainedForce,_1,startstep,endstep,PermutationMap,Force));
+  //ActOnAllAtoms( &atom::EvaluateConstrainedForce, startstep, endstep, PermutationMap, Force );
   DoLog(1) && (Log() << Verbose(1) << "done." << endl);
 };
@@ -616 +617 @@
     // and perform Verlet integration for each atom with position, velocity and force vector
     // check size of vectors
+    //ActOnAllAtoms( &atom::ResizeTrajectory, MDSteps+10 );
     for_each(atoms.begin(),
              atoms.end(),