--- trunk/OOPSE/libmdtools/SimSetup.cpp 2003/06/19 19:11:53 557 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2003/06/19 19:21:23 558 @@ -769,14 +769,20 @@ void SimSetup::createSim( void ){ // make the integrator + switch( ensembleCase ){ - 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 ); + case NVE_ENS: + new NVE( simnfo, the_ff ); + break; + + default: + sprintf( painCave.errMsg, + "SimSetup Error. Unrecognized ensemble in case statement.\n"); + painCave.isFatal = 1; + simError(); } + #ifdef IS_MPI mpiSim->mpiRefresh(); #endif