--- trunk/src/nonbonded/InteractionManager.cpp 2013/07/29 17:55:17 1915 +++ trunk/src/nonbonded/InteractionManager.cpp 2013/08/07 15:24:16 1925 @@ -477,9 +477,9 @@ namespace OpenMD { return; } - void InteractionManager::doReciprocalSpaceSum(){ + void InteractionManager::doReciprocalSpaceSum(RealType &pot){ if (!initialized_) initialize(); - electrostatic_->ReciprocalSpaceSum(); + electrostatic_->ReciprocalSpaceSum(pot); } RealType InteractionManager::getSuggestedCutoffRadius(int *atid) { @@ -490,7 +490,8 @@ namespace OpenMD { set::iterator it; RealType cutoff = 0.0; - for (it = interactions_[*atid][*atid].begin(); it != interactions_[*atid][*atid].end(); + for (it = interactions_[*atid][*atid].begin(); + it != interactions_[*atid][*atid].end(); ++it) cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(make_pair(atype, atype))); return cutoff; @@ -504,7 +505,8 @@ namespace OpenMD { set::iterator it; RealType cutoff = 0.0; - for (it = interactions_[atid][atid].begin(); it != interactions_[atid][atid].end(); ++it) + for (it = interactions_[atid][atid].begin(); + it != interactions_[atid][atid].end(); ++it) cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(make_pair(atype, atype))); return cutoff; }