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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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< |
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< |
pair<AtomType*, AtomType*> key = make_pair(idat.atype1, idat.atype2); |
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> |
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map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it; |
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< |
it = MixingMap.find(key); |
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> |
it = MixingMap.find( idat.atypes ); |
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if (it != MixingMap.end()) { |
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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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> |
ros = *(idat.rij) * sigmai; |
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getLJfunc(ros, myPot, myDeriv); |
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< |
if (shiftedPot_) { |
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< |
rcos = idat.rcut * sigmai; |
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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 (LJ::shiftedFrc_) { |
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< |
rcos = idat.rcut * sigmai; |
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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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> |
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 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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< |
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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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< |
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> |
RealType dudr = *(idat.sw) * *(idat.vdwMult) * epsilon * (myDeriv - |
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> |
myDerivC)*sigmai; |
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> |
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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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return; |
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} |
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< |
RealType LJ::getSuggestedCutoffRadius(AtomType* at1, AtomType* at2) { |
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> |
RealType LJ::getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes) { |
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if (!initialized_) initialize(); |
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pair<AtomType*, AtomType*> key = make_pair(at1, at2); |
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map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it; |
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< |
it = MixingMap.find(key); |
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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 { |
