--- trunk/OOPSE/libmdtools/ForceFields.cpp 2003/09/25 19:27:15 787 +++ trunk/OOPSE/libmdtools/ForceFields.cpp 2003/10/29 20:41:39 843 @@ -3,7 +3,7 @@ using namespace std; using namespace std; -#include +#include #ifdef IS_MPI #include @@ -26,7 +26,7 @@ void ForceFields::calcRcut( void ){ //calc rCut and rList - entry_plug->setRcut( 2.5 * bigSigma ); + entry_plug->setDefaultRcut( 2.5 * bigSigma ); } @@ -69,6 +69,7 @@ void ForceFields::doForces( int calcPot, int calcStres entry_plug->tau[i] = 0.0; } + fortranForceLoop( pos, A, u_l, @@ -80,6 +81,8 @@ void ForceFields::doForces( int calcPot, int calcStres &passedCalcStress, &isError ); + + if( isError ){ sprintf( painCave.errMsg, "Error returned from the fortran force calculation.\n" );