--- branches/development/src/nonbonded/GB.cpp 2011/04/30 02:54:02 1554 +++ branches/development/src/nonbonded/GB.cpp 2011/06/14 20:41:44 1582 @@ -267,7 +267,7 @@ namespace OpenMD { if (!initialized_) initialize(); - GBInteractionData mixer = MixingMap[*(idat.atypes)]; + GBInteractionData mixer = MixingMap[idat.atypes]; RealType sigma0 = mixer.sigma0; RealType dw = mixer.dw; @@ -284,8 +284,8 @@ namespace OpenMD { RealType a, b, g; - bool i_is_LJ = idat.atypes->first->isLennardJones(); - bool j_is_LJ = idat.atypes->second->isLennardJones(); + bool i_is_LJ = idat.atypes.first->isLennardJones(); + bool j_is_LJ = idat.atypes.second->isLennardJones(); if (i_is_LJ) { a = 0.0; @@ -359,7 +359,7 @@ namespace OpenMD { Vector3d rxu2 = cross(*(idat.d), ul2); Vector3d uxu = cross(ul1, ul2); - idat.pot[VANDERWAALS_FAMILY] += U * *(idat.sw); + (*(idat.pot))[VANDERWAALS_FAMILY] += U * *(idat.sw); *(idat.f1) += dUdr * rhat + dUda * ul1 + dUdb * ul2; *(idat.t1) += dUda * rxu1 - dUdg * uxu; *(idat.t2) += dUdb * rxu2 - dUdg * uxu;