--- branches/development/src/nonbonded/LJ.cpp 2011/06/14 20:41:44 1582 +++ branches/development/src/nonbonded/LJ.cpp 2011/09/14 21:15:17 1629 @@ -48,8 +48,7 @@ namespace OpenMD { namespace OpenMD { - LJ::LJ() : name_("LJ"), initialized_(false), shiftedPot_(false), - shiftedFrc_(false), forceField_(NULL) {} + LJ::LJ() : name_("LJ"), initialized_(false), forceField_(NULL) {} LJParam LJ::getLJParam(AtomType* atomType) { @@ -243,7 +242,7 @@ namespace OpenMD { void LJ::calcForce(InteractionData &idat) { if (!initialized_) initialize(); - + map, LJInteractionData>::iterator it; it = MixingMap.find( idat.atypes ); @@ -265,11 +264,11 @@ namespace OpenMD { getLJfunc(ros, myPot, myDeriv); - if (shiftedPot_) { + if (idat.shiftedPot) { rcos = *(idat.rcut) * sigmai; getLJfunc(rcos, myPotC, myDerivC); myDerivC = 0.0; - } else if (LJ::shiftedFrc_) { + } else if (idat.shiftedForce) { rcos = *(idat.rcut) * sigmai; getLJfunc(rcos, myPotC, myDerivC); myPotC = myPotC + myDerivC * (*(idat.rij) - *(idat.rcut)) * sigmai; @@ -283,8 +282,9 @@ namespace OpenMD { RealType dudr = *(idat.sw) * *(idat.vdwMult) * epsilon * (myDeriv - myDerivC)*sigmai; + (*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; - *(idat.f1) = *(idat.d) * dudr / *(idat.rij); + *(idat.f1) += *(idat.d) * dudr / *(idat.rij); } return; }