| # | Line 242 | Line 242 | namespace OpenMD { | |
|---|---|---|
| 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 ); | |
| 248 | ||
| # | Line 284 | Line 284 | namespace OpenMD { | |
| 284 | myDerivC)*sigmai; | |
| 285 | ||
| 286 | (*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; | |
| 287 | < | *(idat.f1) = *(idat.d) * dudr / *(idat.rij); |
| 287 | > | *(idat.f1) += *(idat.d) * dudr / *(idat.rij); |
| 288 | } | |
| 289 | return; | |
| 290 | } | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |