--- trunk/src/brains/SimInfo.cpp 2013/08/19 13:12:00 1929 +++ trunk/src/brains/SimInfo.cpp 2013/10/31 15:32:17 1938 @@ -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 { @@ -372,10 +372,12 @@ namespace OpenMD { void SimInfo::addInteractionPairs(Molecule* mol) { ForceFieldOptions& options_ = forceField_->getForceFieldOptions(); + vector::iterator atomIter; vector::iterator bondIter; vector::iterator bendIter; vector::iterator torsionIter; vector::iterator inversionIter; + Atom* atom; Bond* bond; Bend* bend; Torsion* torsion; @@ -418,6 +420,7 @@ namespace OpenMD { atomGroups.insert(map >::value_type(sd->getGlobalIndex(), oneAtomSet)); } } + for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {