| 237 |
|
stat[Stats::PRESSURE_TENSOR_ZX] = tensor(2, 0); |
| 238 |
|
stat[Stats::PRESSURE_TENSOR_ZY] = tensor(2, 1); |
| 239 |
|
stat[Stats::PRESSURE_TENSOR_ZZ] = tensor(2, 2); |
| 240 |
+ |
|
| 241 |
+ |
|
| 242 |
+ |
Globals* simParams = info_->getSimParams(); |
| 243 |
+ |
|
| 244 |
+ |
if (simParams->haveTaggedAtomPair() && |
| 245 |
+ |
simParams->havePrintTaggedPairDistance()) { |
| 246 |
+ |
if ( simParams->getPrintTaggedPairDistance()) { |
| 247 |
+ |
|
| 248 |
+ |
std::pair<int, int> tap = simParams->getTaggedAtomPair(); |
| 249 |
+ |
Vector3d pos1, pos2, rab; |
| 250 |
+ |
|
| 251 |
+ |
#ifdef IS_MPI |
| 252 |
+ |
|
| 253 |
+ |
int mol1 = info_->getGlobalMolMembership(tap.first); |
| 254 |
+ |
int mol2 = info_->getGlobalMolMembership(tap.second); |
| 255 |
+ |
|
| 256 |
+ |
int proc1 = info_->getMolToProc(mol1); |
| 257 |
+ |
int proc2 = info_->getMolToProc(mol2); |
| 258 |
+ |
|
| 259 |
+ |
RealType data[3]; |
| 260 |
+ |
if (proc1 == worldRank) { |
| 261 |
+ |
StuntDouble* sd1 = info_->getIOIndexToIntegrableObject(tap.first); |
| 262 |
+ |
pos1 = sd1->getPos(); |
| 263 |
+ |
data[0] = pos1.x(); |
| 264 |
+ |
data[1] = pos1.y(); |
| 265 |
+ |
data[2] = pos1.z(); |
| 266 |
+ |
MPI_Bcast(data, 3, MPI_REALTYPE, proc1, MPI_COMM_WORLD); |
| 267 |
+ |
} else { |
| 268 |
+ |
MPI_Bcast(data, 3, MPI_REALTYPE, proc1, MPI_COMM_WORLD); |
| 269 |
+ |
pos1 = Vector3d(data); |
| 270 |
+ |
} |
| 271 |
|
|
| 272 |
|
|
| 273 |
+ |
if (proc2 == worldRank) { |
| 274 |
+ |
StuntDouble* sd2 = info_->getIOIndexToIntegrableObject(tap.second); |
| 275 |
+ |
pos2 = sd2->getPos(); |
| 276 |
+ |
data[0] = pos2.x(); |
| 277 |
+ |
data[1] = pos2.y(); |
| 278 |
+ |
data[2] = pos2.z(); |
| 279 |
+ |
MPI_Bcast(data, 3, MPI_REALTYPE, proc2, MPI_COMM_WORLD); |
| 280 |
+ |
} else { |
| 281 |
+ |
MPI_Bcast(data, 3, MPI_REALTYPE, proc2, MPI_COMM_WORLD); |
| 282 |
+ |
pos2 = Vector3d(data); |
| 283 |
+ |
} |
| 284 |
+ |
#else |
| 285 |
+ |
StuntDouble* at1 = info_->getIOIndexToIntegrableObject(tap.first); |
| 286 |
+ |
StuntDouble* at2 = info_->getIOIndexToIntegrableObject(tap.second); |
| 287 |
+ |
pos1 = at1->getPos(); |
| 288 |
+ |
pos2 = at2->getPos(); |
| 289 |
+ |
#endif |
| 290 |
+ |
rab = pos2 - pos1; |
| 291 |
+ |
currSnapshot->wrapVector(rab); |
| 292 |
+ |
stat[Stats::TAGGED_PAIR_DISTANCE] = rab.length(); |
| 293 |
+ |
} |
| 294 |
+ |
} |
| 295 |
+ |
|
| 296 |
|
/**@todo need refactorying*/ |
| 297 |
|
//Conserved Quantity is set by integrator and time is set by setTime |
| 298 |
|
|
