| 204 |
|
} |
| 205 |
|
|
| 206 |
|
double NPTf::calcConservedQuantity(){ |
| 207 |
+ |
|
| 208 |
+ |
chi= currentSnapshot_->getChi(); |
| 209 |
+ |
integralOfChidt = currentSnapshot_->getIntegralOfChiDt(); |
| 210 |
+ |
loadEta(); |
| 211 |
+ |
|
| 212 |
+ |
// We need NkBT a lot, so just set it here: This is the RAW number |
| 213 |
+ |
// of integrableObjects, so no subtraction or addition of constraints or |
| 214 |
+ |
// orientational degrees of freedom: |
| 215 |
+ |
NkBT = info_->getNGlobalIntegrableObjects()*OOPSEConstant::kB *targetTemp; |
| 216 |
|
|
| 217 |
+ |
// fkBT is used because the thermostat operates on more degrees of freedom |
| 218 |
+ |
// than the barostat (when there are particles with orientational degrees |
| 219 |
+ |
// of freedom). |
| 220 |
+ |
fkBT = info_->getNdf()*OOPSEConstant::kB *targetTemp; |
| 221 |
+ |
|
| 222 |
|
double conservedQuantity; |
| 223 |
|
double totalEnergy; |
| 224 |
|
double thermostat_kinetic; |
