--- branches/development/src/nonbonded/EAM.cpp 2011/05/26 21:56:04 1570 +++ branches/development/src/nonbonded/EAM.cpp 2011/05/27 16:45:44 1571 @@ -351,8 +351,8 @@ namespace OpenMD { if (!initialized_) initialize(); - EAMAtomData data1 = EAMMap[idat.atypes->first]; - EAMAtomData data2 = EAMMap[idat.atypes->second]; + EAMAtomData data1 = EAMMap[idat.atypes.first]; + EAMAtomData data2 = EAMMap[idat.atypes.second]; if ( *(idat.rij) < data1.rcut) *(idat.rho_i_at_j) = data1.rho->getValueAt( *(idat.rij)); @@ -385,8 +385,8 @@ namespace OpenMD { if ( *(idat.rij) < eamRcut_) { - EAMAtomData data1 = EAMMap[idat.atypes->first]; - EAMAtomData data2 = EAMMap[idat.atypes->second]; + EAMAtomData data1 = EAMMap[idat.atypes.first]; + EAMAtomData data2 = EAMMap[idat.atypes.second]; // get type-specific cutoff radii @@ -403,7 +403,7 @@ namespace OpenMD { rha = res.first; drha = res.second; - res = MixingMap[make_pair(idat.atypes->first, idat.atypes->first)].phi->getValueAndDerivativeAt( *(idat.rij) ); + res = MixingMap[make_pair(idat.atypes.first, idat.atypes.first)].phi->getValueAndDerivativeAt( *(idat.rij) ); pha = res.first; dpha = res.second; } @@ -413,7 +413,7 @@ namespace OpenMD { rhb = res.first; drhb = res.second; - res = MixingMap[make_pair(idat.atypes->second, idat.atypes->second)].phi->getValueAndDerivativeAt( *(idat.rij) ); + res = MixingMap[make_pair(idat.atypes.second, idat.atypes.second)].phi->getValueAndDerivativeAt( *(idat.rij) ); phb = res.first; dphb = res.second; } @@ -439,7 +439,7 @@ namespace OpenMD { break; case eamDaw: - res = MixingMap[*(idat.atypes)].phi->getValueAndDerivativeAt( *(idat.rij)); + res = MixingMap[idat.atypes].phi->getValueAndDerivativeAt( *(idat.rij)); phab = res.first; dvpdr = res.second;