| 375 |
|
which_node = AtomToProcMap[i]; |
| 376 |
|
|
| 377 |
|
if (which_node == mpiSim->getMyNode()) { |
| 378 |
< |
|
| 379 |
< |
sprintf( tempBuffer, |
| 380 |
< |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
| 381 |
< |
atoms[i]->getType(), |
| 382 |
< |
atoms[i]->getX(), |
| 383 |
< |
atoms[i]->getY(), |
| 384 |
< |
atoms[i]->getZ(), |
| 385 |
< |
atoms[i]->get_vx(), |
| 386 |
< |
atoms[i]->get_vy(), |
| 387 |
< |
atoms[i]->get_vz()); |
| 388 |
< |
strcpy( writeLine, tempBuffer ); |
| 389 |
< |
|
| 390 |
< |
if( atoms[i]->isDirectional() ){ |
| 391 |
< |
|
| 392 |
< |
dAtom = (DirectionalAtom *)atoms[i]; |
| 393 |
< |
dAtom->getQ( q ); |
| 394 |
< |
|
| 395 |
< |
sprintf( tempBuffer, |
| 396 |
< |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
| 397 |
< |
q[0], |
| 398 |
< |
q[1], |
| 399 |
< |
q[2], |
| 400 |
< |
q[3], |
| 401 |
< |
dAtom->getJx(), |
| 402 |
< |
dAtom->getJy(), |
| 403 |
< |
dAtom->getJz()); |
| 404 |
< |
strcat( writeLine, tempBuffer ); |
| 378 |
> |
|
| 379 |
> |
which_atom = i; |
| 380 |
> |
local_index=-1; |
| 381 |
> |
for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
| 382 |
> |
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
| 383 |
|
} |
| 384 |
< |
else |
| 385 |
< |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
| 386 |
< |
|
| 384 |
> |
if (local_index != -1) { |
| 385 |
> |
sprintf( tempBuffer, |
| 386 |
> |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
| 387 |
> |
atoms[local_index]->getType(), |
| 388 |
> |
atoms[local_index]->getX(), |
| 389 |
> |
atoms[local_index]->getY(), |
| 390 |
> |
atoms[local_index]->getZ(), |
| 391 |
> |
atoms[local_index]->get_vx(), |
| 392 |
> |
atoms[local_index]->get_vy(), |
| 393 |
> |
atoms[local_index]->get_vz()); |
| 394 |
> |
strcpy( writeLine, tempBuffer ); |
| 395 |
> |
|
| 396 |
> |
if( atoms[local_index]->isDirectional() ){ |
| 397 |
> |
|
| 398 |
> |
dAtom = (DirectionalAtom *)atoms[local_index]; |
| 399 |
> |
dAtom->getQ( q ); |
| 400 |
> |
|
| 401 |
> |
sprintf( tempBuffer, |
| 402 |
> |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
| 403 |
> |
q[0], |
| 404 |
> |
q[1], |
| 405 |
> |
q[2], |
| 406 |
> |
q[3], |
| 407 |
> |
dAtom->getJx(), |
| 408 |
> |
dAtom->getJy(), |
| 409 |
> |
dAtom->getJz()); |
| 410 |
> |
strcat( writeLine, tempBuffer ); |
| 411 |
> |
} |
| 412 |
> |
else |
| 413 |
> |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
| 414 |
> |
} |
| 415 |
> |
else { |
| 416 |
> |
strcpy( writeLine, "ATOM NOT FOUND ON THIS PROCESSOR"); |
| 417 |
> |
} |
| 418 |
> |
|
| 419 |
|
} else { |
| 420 |
|
|
| 421 |
|
MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT); |
