| # | Line 74 | Line 74 | void VelocityVerletIntegrator::initialize(){ | |
|---|---|---|
| 74 | statWriter = createStatWriter(); | |
| 75 | ||
| 76 | dumpWriter->writeDump(); | |
| 77 | + | |
| 78 | + | //save statistics |
| 79 | + | thermo.saveStat(); |
| 80 | + | saveConservedQuantity(); |
| 81 | + | |
| 82 | + | //before writeStat, we must save statistics |
| 83 | statWriter->writeStat(currentSnapshot_->statData); | |
| 84 | ||
| 85 | } | |
| # | Line 118 | Line 124 | void VelocityVerletIntegrator::postStep() { | |
| 124 | ||
| 125 | //save statistics | |
| 126 | thermo.saveStat(); | |
| 127 | < | calcConservedQuantity(); |
| 127 | > | saveConservedQuantity(); |
| 128 | ||
| 129 | if (needVelocityScaling) { | |
| 130 | if (currentSnapshot_->getTime() >= currThermal) { | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |