--- trunk/OOPSE/libmdtools/Integrator.cpp 2003/09/15 16:52:02 763 +++ trunk/OOPSE/libmdtools/Integrator.cpp 2003/09/17 14:22:15 768 @@ -254,9 +254,7 @@ template void Integrator::integrateStep moveA(); - if (nConstrained){ - constrainA(); - } + #ifdef IS_MPI @@ -279,10 +277,8 @@ template void Integrator::integrateStep moveB(); - if (nConstrained){ - constrainB(); - } + #ifdef IS_MPI strcpy(checkPointMsg, "Succesful moveB\n"); MPIcheckPoint(); @@ -361,6 +357,10 @@ template void Integrator::moveA(void){ dAtom->setA(A); } } + + if (nConstrained){ + constrainA(); + } } @@ -402,6 +402,10 @@ template void Integrator::moveB(void){ dAtom->setJ(ji); } } + + if (nConstrained){ + constrainB(); + } } template void Integrator::preMove(void){ @@ -560,6 +564,7 @@ template void Integrator::constrainA(){ painCave.isFatal = 1; simError(); } + } template void Integrator::constrainB(void){ @@ -756,4 +761,4 @@ template double Integrator::getConserve template double Integrator::getConservedQuantity(void){ return tStats->getTotalE(); -} \ No newline at end of file +}