--- trunk/OOPSE/libmdtools/ForceFields.cpp 2003/03/27 17:32:03 420 +++ trunk/OOPSE/libmdtools/ForceFields.cpp 2003/03/27 20:36:16 424 @@ -42,6 +42,7 @@ void ForceFields::doForces( int calcPot, int calcStres double* A; double* u_l; + short int passedCalcPot = (short int)calcPot; short int passedCalcStress = (short int)calcStress; @@ -52,8 +53,8 @@ void ForceFields::doForces( int calcPot, int calcStres entry_plug->atoms[i]->zeroForces(); } - for(i=0; in_SRI; i++ ){ - entry_plug->sr_interactions[i]->calc_forces(); + for(i=0; in_mol; i++ ){ + entry_plug->molecules[i]->calc_forces(); } frc = Atom::getFrcArray(); @@ -61,9 +62,9 @@ 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;