--- trunk/OOPSE/libmdtools/ForceFields.cpp 2003/10/29 17:55:28 841 +++ trunk/OOPSE/libmdtools/ForceFields.cpp 2003/12/22 21:27:04 892 @@ -10,6 +10,10 @@ using namespace std; #endif // is_mpi +#ifdef PROFILE +#include "mdProfile.hpp" +#endif + #include "simError.h" #include "ForceFields.hpp" #include "Atom.hpp" @@ -50,10 +54,18 @@ void ForceFields::doForces( int calcPot, int calcStres entry_plug->atoms[i]->zeroForces(); } +#ifdef PROFILE + startProfile(pro7); +#endif + for(i=0; in_mol; i++ ){ entry_plug->molecules[i].calcForces(); } +#ifdef PROFILE + endProfile( pro7 ); +#endif + config = entry_plug->getConfiguration(); frc = config->getFrcArray(); @@ -69,15 +81,11 @@ void ForceFields::doForces( int calcPot, int calcStres entry_plug->tau[i] = 0.0; } - std::cerr << "before\n" - << " force[0] = " << frc[0] << "\n" - << " pos[0] = " << pos[0] << "\n" - << " trq[0] = " << trq[0] << "\n" - << " A[0] = " << A[0] << "\n" - << " tau = " << entry_plug->tau[0] << ", " << entry_plug->tau[1] << ", " << entry_plug->tau[2] << "\n" - << " " << entry_plug->tau[3] << ", " << entry_plug->tau[4] << ", " << entry_plug->tau[5] << "\n" - << " " << entry_plug->tau[6] << ", " << entry_plug->tau[7] << ", " << entry_plug->tau[8] << "\n\n"; +#ifdef PROFILE + startProfile(pro8); +#endif + fortranForceLoop( pos, A, u_l, @@ -89,15 +97,10 @@ void ForceFields::doForces( int calcPot, int calcStres &passedCalcStress, &isError ); +#ifdef PROFILE + endProfile(pro8); +#endif - std::cerr << "after\n" - << " force[0] = " << frc[0] << "\n" - << " pos[0] = " << pos[0] << "\n" - << " trq[0] = " << trq[0] << "\n" - << " A[0] = " << A[0] << "\n" - << " tau = " << entry_plug->tau[0] << ", " << entry_plug->tau[1] << ", " << entry_plug->tau[2] << "\n" - << " " << entry_plug->tau[3] << ", " << entry_plug->tau[4] << ", " << entry_plug->tau[5] << "\n" - << " " << entry_plug->tau[6] << ", " << entry_plug->tau[7] << ", " << entry_plug->tau[8] << "\n\n"; if( isError ){ sprintf( painCave.errMsg,