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namespace OpenMD { |
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< |
LJ::LJ() : name_("LJ"), initialized_(false), shiftedPot_(false), |
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shiftedFrc_(false), forceField_(NULL) {} |
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> |
LJ::LJ() : name_("LJ"), initialized_(false), forceField_(NULL) {} |
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LJParam LJ::getLJParam(AtomType* atomType) { |
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} |
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} |
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< |
void LJ::calcForce(InteractionData idat) { |
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> |
void LJ::calcForce(InteractionData &idat) { |
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if (!initialized_) initialize(); |
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RealType ros; |
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RealType rcos; |
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RealType myPot = 0.0; |
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RealType myPotC = 0.0; |
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RealType myDeriv = 0.0; |
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RealType myDerivC = 0.0; |
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std::pair<AtomType*, AtomType*> key = std::make_pair(idat.atype1, |
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idat.atype2); |
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LJInteractionData mixer = MixingMap[key]; |
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RealType sigmai = mixer.sigmai; |
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RealType epsilon = mixer.epsilon; |
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map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it; |
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> |
it = MixingMap.find( idat.atypes ); |
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ros = idat.rij * sigmai; |
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getLJfunc(ros, myPot, myDeriv); |
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if (it != MixingMap.end()) { |
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LJInteractionData mixer = (*it).second; |
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RealType sigmai = mixer.sigmai; |
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RealType epsilon = mixer.epsilon; |
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RealType ros; |
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RealType rcos; |
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RealType myPot = 0.0; |
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> |
RealType myPotC = 0.0; |
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RealType myDeriv = 0.0; |
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RealType myDerivC = 0.0; |
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ros = *(idat.rij) * sigmai; |
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getLJfunc(ros, myPot, myDeriv); |
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if (idat.shiftedPot) { |
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rcos = *(idat.rcut) * sigmai; |
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getLJfunc(rcos, myPotC, myDerivC); |
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myDerivC = 0.0; |
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} else if (idat.shiftedForce) { |
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rcos = *(idat.rcut) * sigmai; |
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getLJfunc(rcos, myPotC, myDerivC); |
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myPotC = myPotC + myDerivC * (*(idat.rij) - *(idat.rcut)) * sigmai; |
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} else { |
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myPotC = 0.0; |
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myDerivC = 0.0; |
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} |
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if (shiftedPot_) { |
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< |
rcos = idat.rcut * sigmai; |
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getLJfunc(rcos, myPotC, myDerivC); |
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myDerivC = 0.0; |
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} else if (LJ::shiftedFrc_) { |
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rcos = idat.rcut * sigmai; |
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getLJfunc(rcos, myPotC, myDerivC); |
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myPotC = myPotC + myDerivC * (idat.rij - idat.rcut) * sigmai; |
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} else { |
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myPotC = 0.0; |
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myDerivC = 0.0; |
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} |
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> |
RealType pot_temp = *(idat.vdwMult) * epsilon * (myPot - myPotC); |
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*(idat.vpair) += pot_temp; |
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RealType dudr = *(idat.sw) * *(idat.vdwMult) * epsilon * (myDeriv - |
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> |
myDerivC)*sigmai; |
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RealType pot_temp = idat.vdwMult * epsilon * (myPot - myPotC); |
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idat.vpair += pot_temp; |
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< |
RealType dudr = idat.sw * idat.vdwMult * epsilon * (myDeriv - |
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myDerivC)*sigmai; |
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idat.pot += idat.sw * pot_temp; |
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idat.f1 = idat.d * dudr / idat.rij; |
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(*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; |
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*(idat.f1) += *(idat.d) * dudr / *(idat.rij); |
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> |
} |
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return; |
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} |
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void LJ::getLJfunc(RealType r, RealType &pot, RealType &deriv) { |
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return; |
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} |
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+ |
RealType LJ::getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes) { |
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if (!initialized_) initialize(); |
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map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it; |
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it = MixingMap.find(atypes); |
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if (it == MixingMap.end()) |
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return 0.0; |
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else { |
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LJInteractionData mixer = (*it).second; |
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return 2.5 * mixer.sigma; |
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} |
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} |
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} |
