| 209 |
|
RealType volume = this->getVolume(); |
| 210 |
|
Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 211 |
|
Mat3x3d tau = curSnapshot->statData.getTau(); |
| 212 |
< |
|
| 212 |
> |
|
| 213 |
|
pressureTensor = (p_global + OOPSEConstant::energyConvert* tau)/volume; |
| 214 |
|
|
| 215 |
|
return pressureTensor; |
| 228 |
|
stat[Stats::VOLUME] = getVolume(); |
| 229 |
|
|
| 230 |
|
Mat3x3d tensor =getPressureTensor(); |
| 231 |
< |
stat[Stats::PRESSURE_TENSOR_X] = tensor(0, 0); |
| 232 |
< |
stat[Stats::PRESSURE_TENSOR_Y] = tensor(1, 1); |
| 233 |
< |
stat[Stats::PRESSURE_TENSOR_Z] = tensor(2, 2); |
| 231 |
> |
stat[Stats::PRESSURE_TENSOR_XX] = tensor(0, 0); |
| 232 |
> |
stat[Stats::PRESSURE_TENSOR_XY] = tensor(0, 1); |
| 233 |
> |
stat[Stats::PRESSURE_TENSOR_XZ] = tensor(0, 2); |
| 234 |
> |
stat[Stats::PRESSURE_TENSOR_YX] = tensor(1, 0); |
| 235 |
> |
stat[Stats::PRESSURE_TENSOR_YY] = tensor(1, 1); |
| 236 |
> |
stat[Stats::PRESSURE_TENSOR_YZ] = tensor(1, 2); |
| 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 |
> |
std::cerr << "tap = " << tap.first << " " << tap.second << std::endl; |
| 253 |
> |
|
| 254 |
> |
int mol1 = info_->getGlobalMolMembership(tap.first); |
| 255 |
> |
int mol2 = info_->getGlobalMolMembership(tap.second); |
| 256 |
> |
std::cerr << "mols = " << mol1 << " " << mol2 << std::endl; |
| 257 |
> |
|
| 258 |
> |
int proc1 = info_->getMolToProc(mol1); |
| 259 |
> |
int proc2 = info_->getMolToProc(mol2); |
| 260 |
> |
|
| 261 |
> |
std::cerr << " procs = " << proc1 << " " <<proc2 <<std::endl; |
| 262 |
> |
|
| 263 |
> |
RealType data[3]; |
| 264 |
> |
if (proc1 == worldRank) { |
| 265 |
> |
StuntDouble* sd1 = info_->getIOIndexToIntegrableObject(tap.first); |
| 266 |
> |
std::cerr << " on proc " << proc1 << ", sd1 has global index= " << sd1->getGlobalIndex() << std::endl; |
| 267 |
> |
pos1 = sd1->getPos(); |
| 268 |
> |
data[0] = pos1.x(); |
| 269 |
> |
data[1] = pos1.y(); |
| 270 |
> |
data[2] = pos1.z(); |
| 271 |
> |
MPI_Bcast(data, 3, MPI_REALTYPE, proc1, MPI_COMM_WORLD); |
| 272 |
> |
} else { |
| 273 |
> |
MPI_Bcast(data, 3, MPI_REALTYPE, proc1, MPI_COMM_WORLD); |
| 274 |
> |
pos1 = Vector3d(data); |
| 275 |
> |
} |
| 276 |
|
|
| 277 |
|
|
| 278 |
+ |
if (proc2 == worldRank) { |
| 279 |
+ |
StuntDouble* sd2 = info_->getIOIndexToIntegrableObject(tap.second); |
| 280 |
+ |
std::cerr << " on proc " << proc2 << ", sd2 has global index= " << sd2->getGlobalIndex() << std::endl; |
| 281 |
+ |
pos2 = sd2->getPos(); |
| 282 |
+ |
data[0] = pos2.x(); |
| 283 |
+ |
data[1] = pos2.y(); |
| 284 |
+ |
data[2] = pos2.z(); |
| 285 |
+ |
MPI_Bcast(data, 3, MPI_REALTYPE, proc2, MPI_COMM_WORLD); |
| 286 |
+ |
} else { |
| 287 |
+ |
MPI_Bcast(data, 3, MPI_REALTYPE, proc2, MPI_COMM_WORLD); |
| 288 |
+ |
pos2 = Vector3d(data); |
| 289 |
+ |
} |
| 290 |
+ |
#else |
| 291 |
+ |
StuntDouble* at1 = info_->getIOIndexToIntegrableObject(tap.first); |
| 292 |
+ |
StuntDouble* at2 = info_->getIOIndexToIntegrableObject(tap.second); |
| 293 |
+ |
pos1 = at1->getPos(); |
| 294 |
+ |
pos2 = at2->getPos(); |
| 295 |
+ |
#endif |
| 296 |
+ |
rab = pos2 - pos1; |
| 297 |
+ |
currSnapshot->wrapVector(rab); |
| 298 |
+ |
stat[Stats::TAGGED_PAIR_DISTANCE] = rab.length(); |
| 299 |
+ |
} |
| 300 |
+ |
} |
| 301 |
+ |
|
| 302 |
|
/**@todo need refactorying*/ |
| 303 |
|
//Conserved Quantity is set by integrator and time is set by setTime |
| 304 |
|
|
