--- trunk/src/nonbonded/LJ.cpp 2013/07/01 21:09:37 1895 +++ trunk/src/nonbonded/LJ.cpp 2015/03/07 21:41:51 2071 @@ -51,7 +51,7 @@ namespace OpenMD { namespace OpenMD { - LJ::LJ() : name_("LJ"), initialized_(false), forceField_(NULL) {} + LJ::LJ() : initialized_(false), forceField_(NULL), name_("LJ") {} RealType LJ::getSigma(AtomType* atomType1, AtomType* atomType2) { @@ -135,10 +135,6 @@ namespace OpenMD { void LJ::addType(AtomType* atomType){ - LennardJonesAdapter lja1 = LennardJonesAdapter(atomType); - - RealType sigma1 = lja1.getSigma(); - RealType epsilon1 = lja1.getEpsilon(); // add it to the map: int atid = atomType->getIdent(); @@ -180,7 +176,8 @@ namespace OpenMD { } } - void LJ::addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon){ + void LJ::addExplicitInteraction(AtomType* atype1, AtomType* atype2, + RealType sigma, RealType epsilon){ LJInteractionData mixer; mixer.sigma = sigma; @@ -263,7 +260,6 @@ namespace OpenMD { RealType dudr = *(idat.sw) * *(idat.vdwMult) * epsilon * (myDeriv - myDerivC)*sigmai; - (*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; *(idat.f1) += *(idat.d) * dudr / *(idat.rij);