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* @file Stats.cpp |
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* @author tlin |
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* @date 11/04/2004 |
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* @time 14:26am |
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* @version 1.0 |
| 48 |
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*/ |
| 49 |
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|
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tagged_pair_distance.accumulator = new Accumulator(); |
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data_[TAGGED_PAIR_DISTANCE] = tagged_pair_distance; |
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statsMap_["TAGGED_PAIR_DISTANCE"] = TAGGED_PAIR_DISTANCE; |
| 283 |
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|
| 284 |
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StatsData rnemd_exchange_total; |
| 285 |
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rnemd_exchange_total.units = "Variable"; |
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rnemd_exchange_total.title = "RNEMD_exchange_total"; |
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rnemd_exchange_total.dataType = "RealType"; |
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rnemd_exchange_total.accumulator = new Accumulator(); |
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data_[RNEMD_EXCHANGE_TOTAL] = rnemd_exchange_total; |
| 290 |
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statsMap_["RNEMD_EXCHANGE_TOTAL"] = RNEMD_EXCHANGE_TOTAL; |
| 282 |
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|
| 283 |
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StatsData shadowh; |
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shadowh.units = "kcal/mol"; |
| 356 |
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} |
| 357 |
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} |
| 358 |
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|
| 368 |
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if (simParams->getRNEMDParameters()->getUseRNEMD()) { |
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statsMask_.set(RNEMD_EXCHANGE_TOTAL); |
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} |
| 371 |
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|
| 372 |
– |
|
| 373 |
– |
|
| 359 |
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} |
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|
| 361 |
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void Stats::parseStatFileFormat(const std::string& format) { |
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Snapshot* snap = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 400 |
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Thermo thermo(info_); |
| 401 |
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|
| 402 |
< |
for (int i = 0; i < statsMask_.size(); ++i) { |
| 402 |
> |
for (unsigned int i = 0; i < statsMask_.size(); ++i) { |
| 403 |
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if (statsMask_[i]) { |
| 404 |
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switch (i) { |
| 405 |
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case TIME: |
| 487 |
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data_[i].accumulator->add(thermo.getTaggedAtomPairDistance()); |
| 488 |
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break; |
| 489 |
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/* |
| 505 |
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case RNEMD_EXCHANGE_TOTAL: |
| 506 |
– |
data_[i].accumulator->add(thermo.get_RNEMD_exchange_total()); |
| 507 |
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break; |
| 490 |
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case SHADOWH: |
| 491 |
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data_[i].accumulator->add(thermo.getShadowHamiltionian()); |
| 492 |
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break; |
