| 281 |
|
data_[TAGGED_PAIR_DISTANCE] = tagged_pair_distance; |
| 282 |
|
statsMap_["TAGGED_PAIR_DISTANCE"] = TAGGED_PAIR_DISTANCE; |
| 283 |
|
|
| 284 |
– |
StatsData rnemd_exchange_total; |
| 285 |
– |
rnemd_exchange_total.units = "Variable"; |
| 286 |
– |
rnemd_exchange_total.title = "RNEMD_exchange_total"; |
| 287 |
– |
rnemd_exchange_total.dataType = "RealType"; |
| 288 |
– |
rnemd_exchange_total.accumulator = new Accumulator(); |
| 289 |
– |
data_[RNEMD_EXCHANGE_TOTAL] = rnemd_exchange_total; |
| 290 |
– |
statsMap_["RNEMD_EXCHANGE_TOTAL"] = RNEMD_EXCHANGE_TOTAL; |
| 291 |
– |
|
| 284 |
|
StatsData shadowh; |
| 285 |
|
shadowh.units = "kcal/mol"; |
| 286 |
|
shadowh.title = "Shadow Hamiltonian"; |
| 357 |
|
} |
| 358 |
|
} |
| 359 |
|
|
| 368 |
– |
if (simParams->getRNEMDParameters()->getUseRNEMD()) { |
| 369 |
– |
statsMask_.set(RNEMD_EXCHANGE_TOTAL); |
| 370 |
– |
} |
| 371 |
– |
|
| 372 |
– |
|
| 373 |
– |
|
| 360 |
|
} |
| 361 |
|
|
| 362 |
|
void Stats::parseStatFileFormat(const std::string& format) { |
| 400 |
|
Snapshot* snap = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 401 |
|
Thermo thermo(info_); |
| 402 |
|
|
| 403 |
< |
for (int i = 0; i < statsMask_.size(); ++i) { |
| 403 |
> |
for (unsigned int i = 0; i < statsMask_.size(); ++i) { |
| 404 |
|
if (statsMask_[i]) { |
| 405 |
|
switch (i) { |
| 406 |
|
case TIME: |
| 488 |
|
data_[i].accumulator->add(thermo.getTaggedAtomPairDistance()); |
| 489 |
|
break; |
| 490 |
|
/* |
| 505 |
– |
case RNEMD_EXCHANGE_TOTAL: |
| 506 |
– |
data_[i].accumulator->add(thermo.get_RNEMD_exchange_total()); |
| 507 |
– |
break; |
| 491 |
|
case SHADOWH: |
| 492 |
|
data_[i].accumulator->add(thermo.getShadowHamiltionian()); |
| 493 |
|
break; |
