--- trunk/src/restraints/RestraintForceManager.cpp 2012/08/22 02:28:28 1782 +++ trunk/src/restraints/RestraintForceManager.cpp 2013/10/31 15:32:17 1938 @@ -35,11 +35,15 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ +#ifdef IS_MPI +#include +#endif + #include "config.h" #include @@ -52,11 +56,7 @@ #include "utils/StringUtils.hpp" #include "selection/SelectionEvaluator.hpp" #include "selection/SelectionManager.hpp" -#ifdef IS_MPI -#include -#endif - namespace OpenMD { RestraintForceManager::RestraintForceManager(SimInfo* info): ForceManager(info) { @@ -101,7 +101,6 @@ namespace OpenMD { if (myType.compare("MOLECULAR")==0){ int molIndex; - std::vector ref; Vector3d refCom; if (!stamp[i]->haveMolIndex()) {