--- trunk/OOPSE/libmdtools/ForceFields.cpp 2003/03/31 21:50:59 438 +++ trunk/OOPSE/libmdtools/ForceFields.cpp 2003/04/02 22:19:03 443 @@ -41,16 +41,34 @@ void ForceFields::doForces( int calcPot, int calcStres double* trq; double* tau; double* A; - double* u_l; + 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. // 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"; + } + } + } for(i=0; in_mol; i++ ){ @@ -82,8 +100,8 @@ void ForceFields::doForces( int calcPot, int calcStres &isError ); + // delete[] u_l; - if( isError ){ sprintf( painCave.errMsg, "Error returned from the fortran force calculation.\n" );