--- trunk/OOPSE/libmdtools/Integrator.cpp 2003/07/22 19:54:52 645 +++ trunk/OOPSE/libmdtools/Integrator.cpp 2003/08/11 19:41:36 677 @@ -183,11 +183,11 @@ template void Integrator::integrate( vo // initialize the forces before the first step - myFF->doForces(1,1); + calcForce(1, 1); if( info->setTemp ){ - tStats->velocitize(); + thermalize(); } calcPot = 0; @@ -220,7 +220,7 @@ template void Integrator::integrate( vo if( info->setTemp ){ if( info->getTime() >= currThermal ){ - tStats->velocitize(); + thermalize(); currThermal += thermalTime; } } @@ -270,7 +270,7 @@ template void Integrator::integrateStep // calc forces - myFF->doForces(calcPot,calcStress); + calcForce(calcPot,calcStress); #ifdef IS_MPI strcpy( checkPointMsg, "Succesful doForces\n" ); @@ -772,3 +772,12 @@ template void Integrator::rotate( int a } } } + +template void Integrator::calcForce( int calcPot, int calcStress ){ + myFF->doForces(calcPot,calcStress); + +} + +template void Integrator::thermalize(){ + tStats->velocitize(); +}