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; |