| 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 |
