| 66 |
|
|
| 67 |
|
Globals* simParams = info_->getSimParams(); |
| 68 |
|
|
| 69 |
< |
if (!simParams->getUseInitXSstate()) { |
| 69 |
> |
if (!simParams->getUseIntialExtendedSystemState()) { |
| 70 |
|
Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 71 |
|
currSnapshot->setChi(0.0); |
| 72 |
|
currSnapshot->setIntegralOfChiDt(0.0); |
| 85 |
|
// We must set tauThermostat |
| 86 |
|
if (!simParams->haveTauThermostat()) { |
| 87 |
|
sprintf(painCave.errMsg, "If you use the constant temperature\n" |
| 88 |
< |
"\tintegrator, you must set tauThermostat_.\n"); |
| 88 |
> |
"\tintegrator, you must set tauThermostat.\n"); |
| 89 |
|
|
| 90 |
|
painCave.severity = OOPSE_ERROR; |
| 91 |
|
painCave.isFatal = 1; |
| 137 |
|
Molecule* mol; |
| 138 |
|
StuntDouble* integrableObject; |
| 139 |
|
Vector3d Tb, ji; |
| 140 |
< |
double mass; |
| 140 |
> |
RealType mass; |
| 141 |
|
Vector3d vel; |
| 142 |
|
Vector3d pos; |
| 143 |
|
Vector3d frc; |
| 256 |
|
Vector3d sc; |
| 257 |
|
Vector3d vel; |
| 258 |
|
Vector3d frc; |
| 259 |
< |
double mass; |
| 259 |
> |
RealType mass; |
| 260 |
|
|
| 261 |
|
|
| 262 |
|
chi= currentSnapshot_->getChi(); |
| 263 |
|
integralOfChidt = currentSnapshot_->getIntegralOfChiDt(); |
| 264 |
< |
double oldChi = chi; |
| 265 |
< |
double prevChi; |
| 264 |
> |
RealType oldChi = chi; |
| 265 |
> |
RealType prevChi; |
| 266 |
|
|
| 267 |
|
loadEta(); |
| 268 |
|
|
| 338 |
|
saveEta(); |
| 339 |
|
} |
| 340 |
|
|
| 341 |
+ |
void NPT::resetIntegrator(){ |
| 342 |
+ |
currentSnapshot_->setChi(0.0); |
| 343 |
+ |
currentSnapshot_->setIntegralOfChiDt(0.0); |
| 344 |
+ |
resetEta(); |
| 345 |
+ |
} |
| 346 |
+ |
|
| 347 |
+ |
|
| 348 |
+ |
void NPT::resetEta() { |
| 349 |
+ |
Mat3x3d etaMat(0.0); |
| 350 |
+ |
currentSnapshot_->setEta(etaMat); |
| 351 |
+ |
} |
| 352 |
+ |
|
| 353 |
|
} |
