| 227 |
|
int nAtoms = entry_plug->n_atoms; |
| 228 |
|
#endif //is_mpi |
| 229 |
|
|
| 230 |
< |
double q[4]; |
| 230 |
> |
double q[4], ji[3]; |
| 231 |
|
DirectionalAtom* dAtom; |
| 232 |
|
Atom** atoms = entry_plug->atoms; |
| 233 |
|
double pos[3], vel[3]; |
| 274 |
|
|
| 275 |
|
dAtom = (DirectionalAtom *)atoms[i]; |
| 276 |
|
dAtom->getQ( q ); |
| 277 |
+ |
dAtom->getJ( ji ); |
| 278 |
|
|
| 279 |
|
sprintf( tempBuffer, |
| 280 |
|
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
| 282 |
|
q[1], |
| 283 |
|
q[2], |
| 284 |
|
q[3], |
| 285 |
< |
dAtom->getJx(), |
| 286 |
< |
dAtom->getJy(), |
| 287 |
< |
dAtom->getJz()); |
| 285 |
> |
ji[0], |
| 286 |
> |
ji[1], |
| 287 |
> |
ji[2]); |
| 288 |
|
strcat( writeLine, tempBuffer ); |
| 289 |
|
} |
| 290 |
|
else |
| 417 |
|
|
| 418 |
|
dAtom = (DirectionalAtom *)atoms[local_index]; |
| 419 |
|
dAtom->getQ( q ); |
| 420 |
+ |
dAtom->getJ( ji ); |
| 421 |
|
|
| 422 |
|
for (int j = 0; j < 6 ; j++) |
| 423 |
|
atomData13[j] = atomData6[j]; |
| 427 |
|
atomData13[8] = q[2]; |
| 428 |
|
atomData13[9] = q[3]; |
| 429 |
|
|
| 430 |
< |
atomData13[10] = dAtom->getJx(); |
| 431 |
< |
atomData13[11] = dAtom->getJy(); |
| 432 |
< |
atomData13[12] = dAtom->getJz(); |
| 430 |
> |
atomData13[10] = ji[0]; |
| 431 |
> |
atomData13[11] = ji[1]; |
| 432 |
> |
atomData13[12] = ji[2]; |
| 433 |
|
} |
| 434 |
|
|
| 435 |
|
} else { |
| 546 |
|
|
| 547 |
|
dAtom = (DirectionalAtom *)atoms[local_index]; |
| 548 |
|
dAtom->getQ( q ); |
| 549 |
+ |
dAtom->getJ( ji ); |
| 550 |
|
|
| 551 |
|
for (int j = 0; j < 6 ; j++) |
| 552 |
|
atomData13[j] = atomData6[j]; |
| 556 |
|
atomData13[8] = q[2]; |
| 557 |
|
atomData13[9] = q[3]; |
| 558 |
|
|
| 559 |
< |
atomData13[10] = dAtom->getJx(); |
| 560 |
< |
atomData13[11] = dAtom->getJy(); |
| 561 |
< |
atomData13[12] = dAtom->getJz(); |
| 559 |
> |
atomData13[10] = ji[0]; |
| 560 |
> |
atomData13[11] = ji[1]; |
| 561 |
> |
atomData13[12] = ji[2]; |
| 562 |
|
} |
| 563 |
|
|
| 564 |
|
} else { |
