| 24 |
|
#define NPTxyz_ENS 4 |
| 25 |
|
|
| 26 |
|
|
| 27 |
< |
#define FF_DUFF 0 |
| 28 |
< |
#define FF_LJ 1 |
| 29 |
< |
#define FF_EAM 2 |
| 27 |
> |
#define FF_DUFF 0 |
| 28 |
> |
#define FF_LJ 1 |
| 29 |
> |
#define FF_EAM 2 |
| 30 |
> |
#define FF_H2O 3 |
| 31 |
|
|
| 32 |
|
using namespace std; |
| 33 |
|
|
| 225 |
|
// in space using the three Euler angles. We assume the standard |
| 226 |
|
// unit vector was originally along the z axis below. |
| 227 |
|
|
| 228 |
< |
phi = currentAtom->getEulerPhi(); |
| 229 |
< |
theta = currentAtom->getEulerTheta(); |
| 230 |
< |
psi = currentAtom->getEulerPsi(); |
| 228 |
> |
phi = currentAtom->getEulerPhi() * M_PI / 180.0; |
| 229 |
> |
theta = currentAtom->getEulerTheta() * M_PI / 180.0; |
| 230 |
> |
psi = currentAtom->getEulerPsi()* M_PI / 180.0; |
| 231 |
|
|
| 232 |
|
Axx = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi)); |
| 233 |
|
Axy = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi)); |
| 636 |
|
else if (!strcasecmp(force_field, "EAM")){ |
| 637 |
|
ffCase = FF_EAM; |
| 638 |
|
} |
| 639 |
+ |
else if (!strcasecmp(force_field, "WATER")){ |
| 640 |
+ |
ffCase = FF_H2O; |
| 641 |
+ |
} |
| 642 |
|
else{ |
| 643 |
|
sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n", |
| 644 |
|
force_field); |
| 843 |
|
} |
| 844 |
|
|
| 845 |
|
#ifdef IS_MPI |
| 846 |
< |
strcpy(checkPointMsg, "Succesfully gathered all information from Bass\n"); |
| 846 |
> |
strcpy(checkPointMsg, "Successfully gathered all information from Bass\n"); |
| 847 |
|
MPIcheckPoint(); |
| 848 |
|
#endif // is_mpi |
| 849 |
|
} |
| 1138 |
|
|
| 1139 |
|
case FF_EAM: |
| 1140 |
|
the_ff = new EAM_FF(); |
| 1141 |
+ |
break; |
| 1142 |
+ |
|
| 1143 |
+ |
case FF_H2O: |
| 1144 |
+ |
the_ff = new WATER(); |
| 1145 |
|
break; |
| 1146 |
|
|
| 1147 |
|
default: |
