| 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; |
| 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 |
|
|
| 1195 |
|
info[k].finalName = prefix + ".eor"; |
| 1196 |
|
info[k].sampleName = prefix + ".dump"; |
| 1197 |
|
info[k].statusName = prefix + ".stat"; |
| 1198 |
+ |
|
| 1199 |
+ |
if (info[k].useSolidThermInt && !info[k].useLiquidThermInt) |
| 1200 |
+ |
info[k].zAngleName = prefix + ".ang"; |
| 1201 |
|
|
| 1202 |
|
#ifdef IS_MPI |
| 1203 |
|
|
| 1266 |
|
the_ff = new WATER(); |
| 1267 |
|
break; |
| 1268 |
|
|
| 1269 |
+ |
case FF_SHAPES: |
| 1270 |
+ |
the_ff = new Shapes_FF(); |
| 1271 |
+ |
break; |
| 1272 |
+ |
|
| 1273 |
|
default: |
| 1274 |
|
sprintf(painCave.errMsg, |
| 1275 |
|
"SimSetup Error. Unrecognized force field in case statement.\n"); |
