| 769 |
|
|
| 770 |
|
// make the integrator |
| 771 |
|
|
| 772 |
+ |
switch( ensembleCase ){ |
| 773 |
|
|
| 774 |
< |
if( !strcmp( ensemble, "TraPPE_Ex" ) ){ |
| 775 |
< |
new Symplectic(simnfo, the_ff, the_extendedsystem); |
| 776 |
< |
} |
| 777 |
< |
else if( !strcmp( force_field, "LJ" ) ){ |
| 778 |
< |
new Verlet( *simnfo, the_ff, the_extendedsystem ); |
| 774 |
> |
case NVE_ENS: |
| 775 |
> |
new NVE( simnfo, the_ff ); |
| 776 |
> |
break; |
| 777 |
> |
|
| 778 |
> |
default: |
| 779 |
> |
sprintf( painCave.errMsg, |
| 780 |
> |
"SimSetup Error. Unrecognized ensemble in case statement.\n"); |
| 781 |
> |
painCave.isFatal = 1; |
| 782 |
> |
simError(); |
| 783 |
|
} |
| 784 |
|
|
| 785 |
+ |
|
| 786 |
|
#ifdef IS_MPI |
| 787 |
|
mpiSim->mpiRefresh(); |
| 788 |
|
#endif |
