--- trunk/OOPSE/libmdtools/SimSetup.cpp 2003/04/11 15:16:59 490 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2003/06/17 21:56:15 555 @@ -298,6 +298,7 @@ void SimSetup::createSim( void ){ simnfo->n_torsions = tot_torsions; simnfo->n_SRI = tot_SRI; simnfo->n_mol = tot_nmol; + simnfo->molMembershipArray = new int[tot_atoms]; #ifdef IS_MPI @@ -347,12 +348,6 @@ void SimSetup::createSim( void ){ } local_SRI = local_bonds + local_bends + local_torsions; - if (worldRank != 0) { - for (i =0; i < tot_atoms; i++){ - std::cerr << "i = " << i << " molMembershipArray[i] = " << simnfo->molMembershipArray[i] << "\n"; - } - } - simnfo->n_atoms = mpiSim->getMyNlocal(); if( local_atoms != simnfo->n_atoms ){ @@ -738,22 +733,17 @@ void SimSetup::createSim( void ){ if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet(); - -// // make the longe range forces and the integrator -// new AllLong( simnfo ); + // make the integrator - if( !strcmp( force_field, "TraPPE_Ex" ) ){ + if( !strcmp( ensemble, "TraPPE_Ex" ) ){ new Symplectic(simnfo, the_ff, the_extendedsystem); } else if( !strcmp( force_field, "LJ" ) ){ new Verlet( *simnfo, the_ff, the_extendedsystem ); } - else { - std::cerr << "I'm a bug.\n"; - fprintf( stderr, "Ima bug. stderr %s\n", force_field); - } + #ifdef IS_MPI mpiSim->mpiRefresh(); #endif