Changes in src/Dynamics/LinearInterpolationBetweenSteps.hpp [a9b86d:adb5cda]

File:

• src/Dynamics/LinearInterpolationBetweenSteps.hpp (modified) (1 diff)

src/Dynamics/LinearInterpolationBetweenSteps.hpp

@@ -55 +55 @@
     if (!MapByIdentity) {
       LOG(1, "STATUS: Constructing atom mapping from start to end position.");
-      molecule::atomSet atoms_list;
-      copy(atoms.begin(), atoms.end(), atoms_list.begin());
-      MinimiseConstrainedPotential Minimiser(atoms_list, PermutationMap);
+      MinimiseConstrainedPotential Minimiser(atoms, PermutationMap);
       Minimiser(startstep, endstep, IsAngstroem);
     } else {