| 240 |
|
} |
| 241 |
|
} |
| 242 |
|
|
| 243 |
< |
void LJ::calcForce(InteractionData idat) { |
| 243 |
> |
void LJ::calcForce(InteractionData &idat) { |
| 244 |
|
|
| 245 |
|
if (!initialized_) initialize(); |
| 246 |
|
|
| 247 |
– |
pair<AtomType*, AtomType*> key = make_pair(idat.atype1, idat.atype2); |
| 247 |
|
map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it; |
| 248 |
< |
it = MixingMap.find(key); |
| 248 |
> |
it = MixingMap.find( idat.atypes ); |
| 249 |
|
|
| 250 |
|
if (it != MixingMap.end()) { |
| 251 |
|
|
| 261 |
|
RealType myDeriv = 0.0; |
| 262 |
|
RealType myDerivC = 0.0; |
| 263 |
|
|
| 264 |
< |
ros = idat.rij * sigmai; |
| 264 |
> |
ros = *(idat.rij) * sigmai; |
| 265 |
|
|
| 266 |
+ |
cerr << "ros = " << ros << "\n"; |
| 267 |
+ |
|
| 268 |
|
getLJfunc(ros, myPot, myDeriv); |
| 269 |
|
|
| 270 |
|
if (shiftedPot_) { |
| 271 |
< |
rcos = idat.rcut * sigmai; |
| 271 |
> |
rcos = *(idat.rcut) * sigmai; |
| 272 |
|
getLJfunc(rcos, myPotC, myDerivC); |
| 273 |
|
myDerivC = 0.0; |
| 274 |
|
} else if (LJ::shiftedFrc_) { |
| 275 |
< |
rcos = idat.rcut * sigmai; |
| 275 |
> |
rcos = *(idat.rcut) * sigmai; |
| 276 |
|
getLJfunc(rcos, myPotC, myDerivC); |
| 277 |
< |
myPotC = myPotC + myDerivC * (idat.rij - idat.rcut) * sigmai; |
| 277 |
> |
myPotC = myPotC + myDerivC * (*(idat.rij) - *(idat.rcut)) * sigmai; |
| 278 |
|
} else { |
| 279 |
|
myPotC = 0.0; |
| 280 |
|
myDerivC = 0.0; |
| 281 |
|
} |
| 282 |
|
|
| 283 |
< |
RealType pot_temp = idat.vdwMult * epsilon * (myPot - myPotC); |
| 284 |
< |
idat.vpair += pot_temp; |
| 285 |
< |
|
| 286 |
< |
RealType dudr = idat.sw * idat.vdwMult * epsilon * (myDeriv - |
| 287 |
< |
myDerivC)*sigmai; |
| 288 |
< |
|
| 289 |
< |
idat.pot += idat.sw * pot_temp; |
| 290 |
< |
idat.f1 = idat.d * dudr / idat.rij; |
| 283 |
> |
cerr << "myPot = " << myPot << "\n"; |
| 284 |
> |
cerr << "myPotC = " << myPotC << "\n"; |
| 285 |
> |
cerr << "myDerivC = " << myDerivC << "\n"; |
| 286 |
> |
cerr << "epsilon = " << epsilon << "\n"; |
| 287 |
> |
cerr << "vdwm = " << *(idat.vdwMult) << "\n"; |
| 288 |
> |
cerr << "sw = " << *(idat.sw) << "\n"; |
| 289 |
> |
RealType pot_temp = *(idat.vdwMult) * epsilon * (myPot - myPotC); |
| 290 |
> |
*(idat.vpair) += pot_temp; |
| 291 |
|
|
| 292 |
+ |
RealType dudr = *(idat.sw) * *(idat.vdwMult) * epsilon * (myDeriv - |
| 293 |
+ |
myDerivC)*sigmai; |
| 294 |
+ |
|
| 295 |
+ |
(idat.pot)[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; |
| 296 |
+ |
*(idat.f1) = *(idat.d) * dudr / *(idat.rij); |
| 297 |
|
} |
| 298 |
|
return; |
| 299 |
|
} |
| 313 |
|
return; |
| 314 |
|
} |
| 315 |
|
|
| 316 |
< |
RealType LJ::getSuggestedCutoffRadius(AtomType* at1, AtomType* at2) { |
| 316 |
> |
RealType LJ::getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes) { |
| 317 |
|
if (!initialized_) initialize(); |
| 312 |
– |
pair<AtomType*, AtomType*> key = make_pair(at1, at2); |
| 318 |
|
map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it; |
| 319 |
< |
it = MixingMap.find(key); |
| 319 |
> |
it = MixingMap.find(atypes); |
| 320 |
|
if (it == MixingMap.end()) |
| 321 |
|
return 0.0; |
| 322 |
|
else { |
