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; |
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()); |
1263 |
|
the_ff = new WATER(); |
1264 |
|
break; |
1265 |
|
|
1266 |
+ |
case FF_SHAPES: |
1267 |
+ |
the_ff = new Shapes_FF(); |
1268 |
+ |
break; |
1269 |
+ |
|
1270 |
|
default: |
1271 |
|
sprintf(painCave.errMsg, |
1272 |
|
"SimSetup Error. Unrecognized force field in case statement.\n"); |