| 10 |
|
|
| 11 |
|
NVT::NVT(SimInfo* info) : VelocityVerletIntegrator(info), chiTolerance_ (1e-6) { |
| 12 |
|
|
| 13 |
< |
Globals* globals = info_->getGlobals(); |
| 13 |
> |
Globals* simParams = info_->getSimParams(); |
| 14 |
|
|
| 15 |
< |
if (globals->getUseInitXSstate()) { |
| 15 |
> |
if (simParams->getUseInitXSstate()) { |
| 16 |
|
Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 17 |
|
currSnapshot->setChi(0.0); |
| 18 |
|
currSnapshot->setIntegralOfChiDt(0.0); |
| 19 |
|
} |
| 20 |
|
|
| 21 |
< |
if (!globals->haveTargetTemp()) { |
| 21 |
> |
if (!simParams->haveTargetTemp()) { |
| 22 |
|
sprintf(painCave.errMsg, "You can't use the NVT integrator without a targetTemp_!\n"); |
| 23 |
|
painCave.isFatal = 1; |
| 24 |
|
painCave.severity = OOPSE_ERROR; |
| 25 |
|
simError(); |
| 26 |
|
} else { |
| 27 |
< |
targetTemp_ = globals->getTargetTemp(); |
| 27 |
> |
targetTemp_ = simParams->getTargetTemp(); |
| 28 |
|
} |
| 29 |
|
|
| 30 |
|
// We must set tauThermostat_. |
| 31 |
|
|
| 32 |
< |
if (!globals->haveTauThermostat()) { |
| 32 |
> |
if (!simParams->haveTauThermostat()) { |
| 33 |
|
sprintf(painCave.errMsg, "If you use the constant temperature\n" |
| 34 |
|
"\tintegrator, you must set tauThermostat_.\n"); |
| 35 |
|
|
| 37 |
|
painCave.isFatal = 1; |
| 38 |
|
simError(); |
| 39 |
|
} else { |
| 40 |
< |
tauThermostat_ = globals->getTauThermostat(); |
| 40 |
> |
tauThermostat_ = simParams->getTauThermostat(); |
| 41 |
|
} |
| 42 |
|
|
| 43 |
|
update(); |
