--- trunk/OOPSE/libmdtools/SimSetup.cpp 2003/07/02 21:26:55 572 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2003/07/09 13:56:36 580 @@ -16,7 +16,8 @@ #define NVE_ENS 0 #define NVT_ENS 1 -#define NPT_ENS 2 +#define NPTi_ENS 2 +#define NPTf_ENS 3 #define FF_DUFF 0 #define FF_LJ 1 @@ -112,7 +113,9 @@ void SimSetup::createSim( void ){ if( !strcasecmp( ensemble, "NVE" )) ensembleCase = NVE_ENS; else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS; - else if( !strcasecmp( ensemble, "NPT" )) ensembleCase = NPT_ENS; + else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") ) + ensembleCase = NPTi_ENS; + else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS; else{ sprintf( painCave.errMsg, "SimSetup Warning. Unrecognized Ensemble -> %s, "