--- trunk/src/nonbonded/InteractionManager.cpp 2014/06/11 18:37:56 2005 +++ trunk/src/nonbonded/InteractionManager.cpp 2014/11/01 14:12:16 2033 @@ -98,8 +98,9 @@ namespace OpenMD { AtomType* atype2; int atid1, atid2; - // We only need to worry about the types that are actually in the simulation: - + // We only need to worry about the types that are actually in the + // simulation: + set atypes = info_->getSimulatedAtomTypes(); lj_->setSimulatedAtomTypes(atypes); @@ -425,7 +426,7 @@ namespace OpenMD { int& sHash = sHash_[sdat.atid]; - if ((sHash & EAM_INTERACTION) != 0) eam_->calcFunctional(sdat); + if ((sHash & EAM_INTERACTION) != 0) eam_->calcFunctional(sdat); if ((sHash & SC_INTERACTION) != 0) sc_->calcFunctional(sdat); // set::iterator it; @@ -512,7 +513,8 @@ namespace OpenMD { for (it = interactions_[*atid][*atid].begin(); it != interactions_[*atid][*atid].end(); ++it) - cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(make_pair(atype, atype))); + cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(make_pair(atype, + atype))); return cutoff; } @@ -526,7 +528,8 @@ namespace OpenMD { for (it = interactions_[atid][atid].begin(); it != interactions_[atid][atid].end(); ++it) - cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(make_pair(atype, atype))); + cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(make_pair(atype, + atype))); return cutoff; } } //end namespace OpenMD