| 48 |
|
|
| 49 |
|
namespace OpenMD { |
| 50 |
|
|
| 51 |
< |
LJ::LJ() : name_("LJ"), initialized_(false), shiftedPot_(false), |
| 52 |
< |
shiftedFrc_(false), forceField_(NULL) {} |
| 51 |
> |
LJ::LJ() : name_("LJ"), initialized_(false), forceField_(NULL) {} |
| 52 |
|
|
| 53 |
|
LJParam LJ::getLJParam(AtomType* atomType) { |
| 54 |
|
|
| 242 |
|
void LJ::calcForce(InteractionData &idat) { |
| 243 |
|
|
| 244 |
|
if (!initialized_) initialize(); |
| 245 |
< |
|
| 245 |
> |
|
| 246 |
|
map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it; |
| 247 |
< |
it = MixingMap.find( *(idat.atypes) ); |
| 247 |
> |
it = MixingMap.find( idat.atypes ); |
| 248 |
|
|
| 249 |
|
if (it != MixingMap.end()) { |
| 250 |
|
|
| 260 |
|
RealType myDeriv = 0.0; |
| 261 |
|
RealType myDerivC = 0.0; |
| 262 |
|
|
| 263 |
< |
ros = *(idat.rij) * sigmai; |
| 263 |
> |
ros = *(idat.rij) * sigmai; |
| 264 |
|
|
| 265 |
|
getLJfunc(ros, myPot, myDeriv); |
| 266 |
|
|
| 267 |
< |
if (shiftedPot_) { |
| 267 |
> |
if (idat.shiftedPot) { |
| 268 |
|
rcos = *(idat.rcut) * sigmai; |
| 269 |
|
getLJfunc(rcos, myPotC, myDerivC); |
| 270 |
|
myDerivC = 0.0; |
| 271 |
< |
} else if (LJ::shiftedFrc_) { |
| 271 |
> |
} else if (idat.shiftedForce) { |
| 272 |
|
rcos = *(idat.rcut) * sigmai; |
| 273 |
|
getLJfunc(rcos, myPotC, myDerivC); |
| 274 |
|
myPotC = myPotC + myDerivC * (*(idat.rij) - *(idat.rcut)) * sigmai; |
| 281 |
|
*(idat.vpair) += pot_temp; |
| 282 |
|
|
| 283 |
|
RealType dudr = *(idat.sw) * *(idat.vdwMult) * epsilon * (myDeriv - |
| 284 |
< |
myDerivC)*sigmai; |
| 285 |
< |
|
| 286 |
< |
(idat.pot)[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; |
| 287 |
< |
*(idat.f1) = *(idat.d) * dudr / *(idat.rij); |
| 284 |
> |
myDerivC)*sigmai; |
| 285 |
> |
|
| 286 |
> |
(*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; |
| 287 |
> |
*(idat.f1) += *(idat.d) * dudr / *(idat.rij); |
| 288 |
|
} |
| 289 |
|
return; |
| 290 |
|
} |
