--- trunk/OOPSE/libmdtools/Integrator.cpp 2003/09/09 20:35:25 755 +++ trunk/OOPSE/libmdtools/Integrator.cpp 2003/09/17 14:22:15 768 @@ -254,11 +254,9 @@ template void Integrator::integrateStep moveA(); - if (nConstrained){ - constrainA(); - } + #ifdef IS_MPI strcpy(checkPointMsg, "Succesful moveA\n"); MPIcheckPoint(); @@ -279,9 +277,7 @@ template void Integrator::integrateStep moveB(); - if (nConstrained){ - constrainB(); - } + #ifdef IS_MPI strcpy(checkPointMsg, "Succesful moveB\n"); @@ -361,6 +357,10 @@ template void Integrator::moveA(void){ dAtom->setA(A); } } + + if (nConstrained){ + constrainA(); + } } @@ -401,6 +401,10 @@ template void Integrator::moveB(void){ dAtom->setJ(ji); } + } + + if (nConstrained){ + constrainB(); } } @@ -560,6 +564,7 @@ template void Integrator::constrainA(){ painCave.isFatal = 1; simError(); } + } template void Integrator::constrainB(void){ @@ -753,3 +758,7 @@ template void Integrator::thermalize(){ template void Integrator::thermalize(){ tStats->velocitize(); } + +template double Integrator::getConservedQuantity(void){ + return tStats->getTotalE(); +}