--- trunk/OOPSE/libmdtools/ForceFields.cpp 2003/04/03 20:21:54 447 +++ trunk/OOPSE/libmdtools/ForceFields.cpp 2003/04/09 13:59:35 484 @@ -39,36 +39,18 @@ void ForceFields::doForces( int calcPot, int calcStres double* frc; double* pos; double* trq; - double* tau; double* A; double* u_l;; DirectionalAtom* dAtom; - double ut[3]; - - //u_l = new double[entry_plug->n_atoms]; - short int passedCalcPot = (short int)calcPot; short int passedCalcStress = (short int)calcStress; - // forces are zeroed here, before any are acumulated. + // forces are zeroed here, before any are accumulated. // NOTE: do not rezero the forces in Fortran. - for(i=0; in_atoms; i++){ - entry_plug->atoms[i]->zeroForces(); - -// if( entry_plug->atoms[i]->isDirectional() ){ -// dAtom = (DirectionalAtom *)entry_plug->atoms[i]; -// dAtom->getU(ut); - - -// if(dAtom->getIndex()== 1){ -// std::cerr << "atom 2's u_l = " << ut[0] << ", " << ut[1] -// << ", " << ut[2] << "\n"; -// } -// } - + entry_plug->atoms[i]->zeroForces(); } for(i=0; in_mol; i++ ){ @@ -80,28 +62,25 @@ void ForceFields::doForces( int calcPot, int calcStres trq = Atom::getTrqArray(); A = Atom::getAmatArray(); u_l = Atom::getUlArray(); - tau = entry_plug->tau; - isError = 0; entry_plug->lrPot = 0.0; + for (i=0; i<9; i++) { + entry_plug->tau[i] = 0.0; + } - fortranForceLoop( pos, A, u_l, frc, trq, - tau, + entry_plug->tau, &(entry_plug->lrPot), &passedCalcPot, &passedCalcStress, &isError ); - - // delete[] u_l; - if( isError ){ sprintf( painCave.errMsg, "Error returned from the fortran force calculation.\n" );