| 83 |
|
} |
| 84 |
|
|
| 85 |
|
void NPT::doUpdate() { |
| 86 |
< |
VelocityVerletIntegrator::update(); |
| 86 |
> |
|
| 87 |
|
oldPos.resize(info_->getNIntegrableObjects()); |
| 88 |
|
oldVel.resize(info_->getNIntegrableObjects()); |
| 89 |
|
oldJi.resize(info_->getNIntegrableObjects()); |
| 90 |
– |
// We need NkBT a lot, so just set it here: This is the RAW number |
| 91 |
– |
// of integrableObjects, so no subtraction or addition of constraints or |
| 92 |
– |
// orientational degrees of freedom: |
| 93 |
– |
NkBT = info_->getNGlobalIntegrableObjects()*OOPSEConstant::kB *targetTemp; |
| 90 |
|
|
| 95 |
– |
// fkBT is used because the thermostat operates on more degrees of freedom |
| 96 |
– |
// than the barostat (when there are particles with orientational degrees |
| 97 |
– |
// of freedom). |
| 98 |
– |
fkBT = info_->getNdf()*OOPSEConstant::kB *targetTemp; |
| 91 |
|
} |
| 92 |
|
|
| 93 |
|
void NPT::moveA() { |
| 103 |
|
Vector3d sc; |
| 104 |
|
int index; |
| 105 |
|
|
| 106 |
< |
Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 107 |
< |
chi= currSnapshot->getChi(); |
| 116 |
< |
integralOfChidt = currSnapshot->getIntegralOfChiDt(); |
| 106 |
> |
chi= currentSnapshot_->getChi(); |
| 107 |
> |
integralOfChidt = currentSnapshot_->getIntegralOfChiDt(); |
| 108 |
|
loadEta(); |
| 109 |
|
|
| 110 |
|
instaTemp =thermo.getTemperature(); |
| 199 |
|
|
| 200 |
|
this->scaleSimBox(); |
| 201 |
|
|
| 202 |
< |
currSnapshot->setChi(chi); |
| 203 |
< |
currSnapshot->setIntegralOfChiDt(integralOfChidt); |
| 202 |
> |
currentSnapshot_->setChi(chi); |
| 203 |
> |
currentSnapshot_->setIntegralOfChiDt(integralOfChidt); |
| 204 |
|
|
| 205 |
|
saveEta(); |
| 206 |
|
} |
| 219 |
|
double mass; |
| 220 |
|
|
| 221 |
|
|
| 222 |
< |
Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 223 |
< |
chi= currSnapshot->getChi(); |
| 233 |
< |
integralOfChidt = currSnapshot->getIntegralOfChiDt(); |
| 222 |
> |
chi= currentSnapshot_->getChi(); |
| 223 |
> |
integralOfChidt = currentSnapshot_->getIntegralOfChiDt(); |
| 224 |
|
double oldChi = chi; |
| 225 |
|
double prevChi; |
| 226 |
|
|
| 293 |
|
//calculate integral of chidt |
| 294 |
|
integralOfChidt += dt2 * chi; |
| 295 |
|
|
| 296 |
< |
currSnapshot->setChi(chi); |
| 297 |
< |
currSnapshot->setIntegralOfChiDt(integralOfChidt); |
| 296 |
> |
currentSnapshot_->setChi(chi); |
| 297 |
> |
currentSnapshot_->setIntegralOfChiDt(integralOfChidt); |
| 298 |
|
|
| 299 |
|
saveEta(); |
| 300 |
|
} |
