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root/OpenMD/trunk/src/brains/SimSetup.cpp
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Comparing trunk/src/brains/SimSetup.cpp (file contents):
Revision 135 by gezelter, Thu Oct 21 20:15:31 2004 UTC vs.
Revision 160 by gezelter, Wed Oct 27 00:01:29 2004 UTC

# Line 26 | Line 26
26   #define NPTxyz_ENS     4
27  
28  
29 < #define FF_DUFF  0
30 < #define FF_LJ    1
31 < #define FF_EAM   2
32 < #define FF_H2O   3
29 > #define FF_DUFF   0
30 > #define FF_LJ     1
31 > #define FF_EAM    2
32 > #define FF_H2O    3
33 > #define FF_SHAPES 4
34  
35   using namespace std;
36   using namespace oopse;
# Line 714 | Line 715 | void SimSetup::gatherInfo(void){
715    }
716    else if (!strcasecmp(force_field, "WATER")){
717      ffCase = FF_H2O;
718 +  }
719 +  else if (!strcasecmp(force_field, "SHAPES")){
720 +    ffCase = FF_SHAPES;
721    }
722    else{
723      sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
724              force_field);
725 <         painCave.isFatal = 1;
726 <         simError();
725 >    painCave.isFatal = 1;
726 >    simError();
727    }
728    if (globals->haveForceFieldVariant()) {
729 <    strcpy(forcefield_variant, globals->getForceFieldVariant());
729 >    forcefield_variant = globals->getForceFieldVariant();
730      has_forcefield_variant = 1;
731    }
732    
# Line 1257 | Line 1261 | void SimSetup::createFF(void){
1261  
1262      case FF_H2O:
1263        the_ff = new WATER();
1264 +      break;
1265 +
1266 +    case FF_SHAPES:
1267 +      the_ff = new Shapes_FF();
1268        break;
1269  
1270      default:

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