--- trunk/OOPSE/libmdtools/SimSetup.cpp 2004/01/29 23:01:17 998 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2004/01/30 15:01:09 999 @@ -24,9 +24,10 @@ #define NPTxyz_ENS 4 -#define FF_DUFF 0 -#define FF_LJ 1 -#define FF_EAM 2 +#define FF_DUFF 0 +#define FF_LJ 1 +#define FF_EAM 2 +#define FF_H2O 3 using namespace std; @@ -634,6 +635,9 @@ void SimSetup::gatherInfo(void){ } else if (!strcasecmp(force_field, "EAM")){ ffCase = FF_EAM; + } + else if (!strcasecmp(force_field, "WATER")){ + ffCase = FF_H2O; } else{ sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n", @@ -839,7 +843,7 @@ void SimSetup::gatherInfo(void){ } #ifdef IS_MPI - strcpy(checkPointMsg, "Succesfully gathered all information from Bass\n"); + strcpy(checkPointMsg, "Successfully gathered all information from Bass\n"); MPIcheckPoint(); #endif // is_mpi } @@ -1136,6 +1140,10 @@ void SimSetup::createFF(void){ the_ff = new EAM_FF(); break; + case FF_H2O: + the_ff = new WATER(); + break; + default: sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field in case statement.\n");