--- branches/development/src/nonbonded/EAM.cpp 2011/06/21 06:34:35 1586 +++ branches/development/src/nonbonded/EAM.cpp 2011/11/22 20:38:56 1665 @@ -36,7 +36,8 @@ * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). - * [4] Vardeman & Gezelter, in progress (2009). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include @@ -362,15 +363,14 @@ namespace OpenMD { if (haveCutoffRadius_) if ( *(idat.rij) > eamRcut_) return; - if ( *(idat.rij) < data1.rcut) { + if ( *(idat.rij) < data1.rcut) *(idat.rho1) += data1.rho->getValueAt( *(idat.rij)); + - - if ( *(idat.rij) < data2.rcut) - *(idat.rho2) += data2.rho->getValueAt( *(idat.rij)); - - return; - } + if ( *(idat.rij) < data2.rcut) + *(idat.rho2) += data2.rho->getValueAt( *(idat.rij)); + + return; } void EAM::calcFunctional(SelfData &sdat) { @@ -395,14 +395,11 @@ namespace OpenMD { if (!initialized_) initialize(); - - if (haveCutoffRadius_) if ( *(idat.rij) > eamRcut_) return; pair res; - EAMAtomData data1 = EAMMap[idat.atypes.first]; EAMAtomData data2 = EAMMap[idat.atypes.second];