734 |
|
if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet(); |
735 |
|
|
736 |
|
|
737 |
< |
// // make the longe range forces and the integrator |
738 |
< |
|
739 |
< |
// new AllLong( simnfo ); |
737 |
> |
// make the integrator |
738 |
|
|
739 |
|
|
740 |
< |
if( !strcmp( force_field, "TraPPE_Ex" ) ){ |
740 |
> |
if( !strcmp( ensemble, "TraPPE_Ex" ) ){ |
741 |
|
new Symplectic(simnfo, the_ff, the_extendedsystem); |
742 |
|
} |
743 |
|
else if( !strcmp( force_field, "LJ" ) ){ |
744 |
|
new Verlet( *simnfo, the_ff, the_extendedsystem ); |
745 |
|
} |
746 |
< |
else { |
749 |
< |
std::cerr << "I'm a bug.\n"; |
750 |
< |
fprintf( stderr, "Ima bug. stderr %s\n", force_field); |
751 |
< |
} |
746 |
> |
|
747 |
|
#ifdef IS_MPI |
748 |
|
mpiSim->mpiRefresh(); |
749 |
|
#endif |