| 281 |
|
data_[SYSTEM_DIPOLE] = system_dipole; |
| 282 |
|
statsMap_["SYSTEM_DIPOLE"] = SYSTEM_DIPOLE; |
| 283 |
|
|
| 284 |
+ |
StatsData system_quadrupole; |
| 285 |
+ |
system_quadrupole.units = "C*m*m"; |
| 286 |
+ |
system_quadrupole.title = "System Quadrupole"; |
| 287 |
+ |
system_quadrupole.dataType = "Mat3x3d"; |
| 288 |
+ |
system_quadrupole.accumulator = new MatrixAccumulator(); |
| 289 |
+ |
data_[SYSTEM_QUADRUPOLE] = system_quadrupole; |
| 290 |
+ |
statsMap_["SYSTEM_QUADRUPOLE"] = SYSTEM_QUADRUPOLE; |
| 291 |
+ |
|
| 292 |
|
StatsData tagged_pair_distance; |
| 293 |
|
tagged_pair_distance.units = "Ang"; |
| 294 |
|
tagged_pair_distance.title = "Tagged_Pair_Distance"; |
| 384 |
|
statsMask_.set(SYSTEM_DIPOLE); |
| 385 |
|
} |
| 386 |
|
|
| 387 |
+ |
// Why do we have both of these? |
| 388 |
+ |
if (simParams->getAccumulateBoxQuadrupole()) { |
| 389 |
+ |
statsMask_.set(SYSTEM_QUADRUPOLE); |
| 390 |
+ |
} |
| 391 |
+ |
if (info_->getCalcBoxQuadrupole()){ |
| 392 |
+ |
statsMask_.set(SYSTEM_QUADRUPOLE); |
| 393 |
+ |
} |
| 394 |
+ |
|
| 395 |
|
if (simParams->havePrintHeatFlux()) { |
| 396 |
|
if (simParams->getPrintHeatFlux()){ |
| 397 |
|
statsMask_.set(HEATFLUX); |
| 484 |
|
case SYSTEM_DIPOLE: |
| 485 |
|
dynamic_cast<VectorAccumulator *>(data_[i].accumulator)->add(thermo.getSystemDipole()); |
| 486 |
|
break; |
| 487 |
+ |
case SYSTEM_QUADRUPOLE: |
| 488 |
+ |
dynamic_cast<MatrixAccumulator *>(data_[i].accumulator)->add(thermo.getSystemQuadrupole()); |
| 489 |
+ |
break; |
| 490 |
|
case HEATFLUX: |
| 491 |
|
dynamic_cast<VectorAccumulator *>(data_[i].accumulator)->add(thermo.getHeatFlux()); |
| 492 |
|
break; |
