16 |
|
|
17 |
|
#define NVE_ENS 0 |
18 |
|
#define NVT_ENS 1 |
19 |
< |
#define NPT_ENS 2 |
19 |
> |
#define NPTi_ENS 2 |
20 |
> |
#define NPTf_ENS 3 |
21 |
|
|
22 |
|
#define FF_DUFF 0 |
23 |
|
#define FF_LJ 1 |
113 |
|
|
114 |
|
if( !strcasecmp( ensemble, "NVE" )) ensembleCase = NVE_ENS; |
115 |
|
else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS; |
116 |
< |
else if( !strcasecmp( ensemble, "NPT" )) ensembleCase = NPT_ENS; |
116 |
> |
else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") ) |
117 |
> |
ensembleCase = NPTi_ENS; |
118 |
> |
else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS; |
119 |
|
else{ |
120 |
|
sprintf( painCave.errMsg, |
121 |
|
"SimSetup Warning. Unrecognized Ensemble -> %s, " |