--- trunk/src/brains/SimInfo.cpp 2013/08/19 13:12:00 1929 +++ trunk/src/brains/SimInfo.cpp 2013/11/01 19:31:41 1940 @@ -47,6 +47,9 @@ * @version 1.0 */ +#ifdef IS_MPI +#include +#endif #include #include #include @@ -61,9 +64,6 @@ #include "io/ForceFieldOptions.hpp" #include "brains/ForceField.hpp" #include "nonbonded/SwitchingFunction.hpp" -#ifdef IS_MPI -#include -#endif using namespace std; namespace OpenMD { @@ -418,6 +418,7 @@ namespace OpenMD { atomGroups.insert(map >::value_type(sd->getGlobalIndex(), oneAtomSet)); } } + for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {