--- trunk/OOPSE-4/src/brains/SimSetup.cpp 2004/10/21 20:15:31 1628 +++ trunk/OOPSE-4/src/brains/SimSetup.cpp 2004/10/26 22:24:52 1650 @@ -26,10 +26,11 @@ #define NPTxyz_ENS 4 -#define FF_DUFF 0 -#define FF_LJ 1 -#define FF_EAM 2 -#define FF_H2O 3 +#define FF_DUFF 0 +#define FF_LJ 1 +#define FF_EAM 2 +#define FF_H2O 3 +#define FF_SHAPES 4 using namespace std; using namespace oopse; @@ -714,12 +715,15 @@ void SimSetup::gatherInfo(void){ } else if (!strcasecmp(force_field, "WATER")){ ffCase = FF_H2O; + } + else if (!strcasecmp(force_field, "SHAPES")){ + ffCase = FF_SHAPES; } else{ sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n", force_field); - painCave.isFatal = 1; - simError(); + painCave.isFatal = 1; + simError(); } if (globals->haveForceFieldVariant()) { strcpy(forcefield_variant, globals->getForceFieldVariant()); @@ -1259,6 +1263,10 @@ void SimSetup::createFF(void){ the_ff = new WATER(); break; + case FF_SHAPES: + the_ff = new Shapes_FF(); + break; + default: sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field in case statement.\n");