--- branches/development/src/nonbonded/LJ.cpp 2011/01/05 14:49:05 1536 +++ branches/development/src/nonbonded/LJ.cpp 2011/04/08 21:25:19 1545 @@ -244,9 +244,8 @@ namespace OpenMD { if (!initialized_) initialize(); - pair key = make_pair(idat.atype1, idat.atype2); map, LJInteractionData>::iterator it; - it = MixingMap.find(key); + it = MixingMap.find(idat.atypes); if (it != MixingMap.end()) { @@ -306,11 +305,10 @@ namespace OpenMD { return; } - RealType LJ::getSuggestedCutoffRadius(AtomType* at1, AtomType* at2) { + RealType LJ::getSuggestedCutoffRadius(pair atypes) { if (!initialized_) initialize(); - pair key = make_pair(at1, at2); map, LJInteractionData>::iterator it; - it = MixingMap.find(key); + it = MixingMap.find(atypes); if (it == MixingMap.end()) return 0.0; else {