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 |