--- trunk/OOPSE/libmdtools/ForceFields.cpp 2003/07/02 21:26:55 572 +++ trunk/OOPSE/libmdtools/ForceFields.cpp 2003/07/16 02:11:02 621 @@ -27,12 +27,12 @@ void ForceFields::calcRcut( void ){ //calc rCut and rList entry_plug->rCut = 2.5 * bigSigma; - if(entry_plug->rCut > (entry_plug->boxLx / 2.0)) - entry_plug->rCut = entry_plug->boxLx / 2.0; - if(entry_plug->rCut > (entry_plug->boxLy / 2.0)) - entry_plug->rCut = entry_plug->boxLy / 2.0; - if(entry_plug->rCut > (entry_plug->boxLz / 2.0)) - entry_plug->rCut = entry_plug->boxLz / 2.0; + if(entry_plug->rCut > (entry_plug->boxL[0] / 2.0)) + entry_plug->rCut = entry_plug->boxL[0] / 2.0; + if(entry_plug->rCut > (entry_plug->boxL[1] / 2.0)) + entry_plug->rCut = entry_plug->boxL[1] / 2.0; + if(entry_plug->rCut > (entry_plug->boxL[2] / 2.0)) + entry_plug->rCut = entry_plug->boxL[2] / 2.0; entry_plug->rList = entry_plug->rCut + 1.0; @@ -62,6 +62,8 @@ void ForceFields::doForces( int calcPot, int calcStres entry_plug->molecules[i].calcForces(); } + + frc = Atom::getFrcArray(); pos = Atom::getPosArray(); trq = Atom::getTrqArray(); @@ -98,6 +100,7 @@ void ForceFields::doForces( int calcPot, int calcStres "returned from the force calculation.\n" ); MPIcheckPoint(); #endif // is_mpi + }