630 |
|
|
631 |
|
else if( !strcasecmp( ensemble, "NVEZCONS")) ensembleCase = NVEZCONS_ENS; |
632 |
|
else if( !strcasecmp( ensemble, "NVTZCONS")) ensembleCase = NVTZCONS_ENS; |
633 |
< |
else if( !strcasecmp( ensemble, "NPTiZCONS") || !strcasecmp( ensemble, "NPT")) |
633 |
> |
else if( !strcasecmp( ensemble, "NPTiZCONS") || !strcasecmp( ensemble, "NPTZCONS")) |
634 |
|
ensembleCase = NPTiZCONS_ENS; |
635 |
< |
else if( !strcasecmp( ensemble, "NPTfCONS")) ensembleCase = NPTfZCONS_ENS; |
635 |
> |
else if( !strcasecmp( ensemble, "NPTfZCONS")) ensembleCase = NPTfZCONS_ENS; |
636 |
|
else if( !strcasecmp( ensemble, "NPTimZCONS")) ensembleCase = NPTimZCONS_ENS; |
637 |
< |
else if( !strcasecmp( ensemble, "NPTfmCONS")) ensembleCase = NPTfmZCONS_ENS; |
637 |
> |
else if( !strcasecmp( ensemble, "NPTfmZCONS")) ensembleCase = NPTfmZCONS_ENS; |
638 |
|
|
639 |
|
else{ |
640 |
|
sprintf( painCave.errMsg, |
1327 |
|
ZConstraint<NPTf<RealIntegrator> >* myNPTfZCons = NULL; |
1328 |
|
ZConstraint<NPTim<RealIntegrator> >* myNPTimZCons = NULL; |
1329 |
|
ZConstraint<NPTfm<RealIntegrator> >* myNPTfmZCons = NULL; |
1330 |
< |
|
1331 |
< |
cerr << "setting integrator" <<endl; |
1332 |
< |
|
1330 |
> |
|
1331 |
|
switch( ensembleCase ){ |
1332 |
|
|
1333 |
|
case NVE_ENS: |