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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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void LJ::calcForce(InteractionData &idat) { |
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if (!initialized_) initialize(); |
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< |
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> |
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map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it; |
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it = MixingMap.find( idat.atypes ); |
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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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< |
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< |
cerr << "ros = " << ros << "\n"; |
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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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> |
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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> |
} 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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myDerivC = 0.0; |
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} |
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– |
cerr << "myPot = " << myPot << "\n"; |
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– |
cerr << "myPotC = " << myPotC << "\n"; |
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– |
cerr << "myDerivC = " << myDerivC << "\n"; |
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– |
cerr << "epsilon = " << epsilon << "\n"; |
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– |
cerr << "vdwm = " << *(idat.vdwMult) << "\n"; |
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– |
cerr << "sw = " << *(idat.sw) << "\n"; |
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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 - |
| 284 |
< |
myDerivC)*sigmai; |
| 285 |
< |
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| 286 |
< |
(idat.pot)[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; |
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< |
*(idat.f1) = *(idat.d) * dudr / *(idat.rij); |
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> |
myDerivC)*sigmai; |
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> |
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| 286 |
> |
(*(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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} |
