--- branches/development/src/nonbonded/MAW.cpp 2011/04/30 02:54:02 1554 +++ branches/development/src/nonbonded/MAW.cpp 2011/06/16 22:00:08 1583 @@ -50,8 +50,7 @@ namespace OpenMD { namespace OpenMD { - MAW::MAW() : name_("MAW"), initialized_(false), forceField_(NULL), - shiftedPot_(false), shiftedFrc_(false) {} + MAW::MAW() : name_("MAW"), initialized_(false), forceField_(NULL) {} void MAW::initialize() { @@ -129,7 +128,7 @@ namespace OpenMD { if (!initialized_) initialize(); map, MAWInteractionData>::iterator it; - it = MixingMap.find( *(idat.atypes) ); + it = MixingMap.find( idat.atypes ); if (it != MixingMap.end()) { MAWInteractionData mixer = (*it).second; @@ -144,7 +143,7 @@ namespace OpenMD { RealType ca1 = mixer.ca1; RealType cb1 = mixer.cb1; - bool j_is_Metal = idat.atypes->second->isMetal(); + bool j_is_Metal = idat.atypes.second->isMetal(); Vector3d r; RotMat3x3d Atrans; @@ -172,16 +171,16 @@ namespace OpenMD { myPot = D_e * (expfnc2 - 2.0 * expfnc); myDeriv = 2.0 * D_e * beta * (expfnc - expfnc2); - if (MAW::shiftedPot_ || MAW::shiftedFrc_) { + if (idat.shiftedPot || idat.shiftedForce) { exptC = -beta*( *(idat.rcut) - R_e); expfncC = exp(exptC); expfnc2C = expfncC*expfncC; } - if (MAW::shiftedPot_) { + if (idat.shiftedPot) { myPotC = D_e * (expfnc2C - 2.0 * expfncC); myDerivC = 0.0; - } else if (MAW::shiftedFrc_) { + } else if (idat.shiftedForce) { myPotC = D_e * (expfnc2C - 2.0 * expfncC); myDerivC = 2.0 * D_e * beta * (expfnc2C - expfnc2C); myPotC += myDerivC * ( *(idat.rij) - *(idat.rcut) ); @@ -221,7 +220,7 @@ namespace OpenMD { RealType pot_temp = *(idat.vdwMult) * Vmorse * Vang; *(idat.vpair) += pot_temp; - idat.pot[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; + (*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; Vector3d dVmorsedr = (myDeriv - myDerivC) * Vector3d(x, y, z) / *(idat.rij) ;