--- trunk/src/nonbonded/InteractionManager.cpp 2013/07/01 21:09:37 1895 +++ trunk/src/nonbonded/InteractionManager.cpp 2013/08/07 15:24:16 1925 @@ -477,6 +477,11 @@ namespace OpenMD { return; } + void InteractionManager::doReciprocalSpaceSum(RealType &pot){ + if (!initialized_) initialize(); + electrostatic_->ReciprocalSpaceSum(pot); + } + RealType InteractionManager::getSuggestedCutoffRadius(int *atid) { if (!initialized_) initialize(); @@ -485,7 +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; @@ -499,7 +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; }