--- trunk/OOPSE-3.0/src/brains/ForceFields.cpp 2004/10/20 20:46:20 1617 +++ trunk/OOPSE-3.0/src/brains/ForceFields.cpp 2004/11/04 16:20:55 1708 @@ -17,7 +17,6 @@ using namespace std; #include "utils/simError.h" #include "UseTheForce/ForceFields.hpp" #include "primitives/Atom.hpp" -//#include "UseTheForce/fortranWrappers.hpp" #include "UseTheForce/doForces_interface.h" void ForceFields::calcRcut( void ){ @@ -153,9 +152,7 @@ void ForceFields::doForces( int calcPot, int calcStres // center of mass of the group is the same as position of the atom if cutoff group does not exist rc = pos; } - - isError = 0; entry_plug->lrPot = 0.0; @@ -167,19 +164,18 @@ void ForceFields::doForces( int calcPot, int calcStres #ifdef PROFILE startProfile(pro8); #endif - - fortranForceLoop( pos, - rc, - A, - u_l, - frc, - trq, - entry_plug->tau, - &(entry_plug->lrPot), - &passedCalcPot, - &passedCalcStress, - &isError ); + doForceLoop( pos, + rc, + A, + u_l, + frc, + trq, + entry_plug->tau, + &(entry_plug->lrPot), + &passedCalcPot, + &passedCalcStress, + &isError ); #ifdef PROFILE endProfile(pro8); @@ -230,12 +226,12 @@ void ForceFields::initFortran(int ljMixPolicy, int use } -void ForceFields::initFortran(int ljMixPolicy, int useReactionField ){ +void ForceFields::initFortran(int useReactionField ){ int isError; isError = 0; - initFortranFF( &ljMixPolicy, &useReactionField, &isError ); + initFortranFF(&useReactionField, &isError ); if(isError){ sprintf( painCave.errMsg,