| # | Line 136 | Line 136 | namespace OpenMD { | |
|---|---|---|
| 136 | ||
| 137 | void LJ::addType(AtomType* atomType){ | |
| 138 | LennardJonesAdapter lja1 = LennardJonesAdapter(atomType); | |
| 139 | – | |
| 140 | – | RealType sigma1 = lja1.getSigma(); |
| 141 | – | RealType epsilon1 = lja1.getEpsilon(); |
| 139 | ||
| 140 | // add it to the map: | |
| 141 | int atid = atomType->getIdent(); | |
| # | Line 263 | Line 260 | namespace OpenMD { | |
| 260 | ||
| 261 | RealType dudr = *(idat.sw) * *(idat.vdwMult) * epsilon * (myDeriv - | |
| 262 | myDerivC)*sigmai; | |
| 266 | – | |
| 263 | (*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; | |
| 264 | *(idat.f1) += *(idat.d) * dudr / *(idat.rij); | |
| 265 | ||
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