| 23 |
|
NPT::NPT(SimInfo* info) : |
| 24 |
|
VelocityVerletIntegrator(info), chiTolerance(1e-6), etaTolerance(1e-6) { |
| 25 |
|
|
| 26 |
< |
Globals* globals = info_->getGlobals(); |
| 26 |
> |
Globals* simParams = info_->getSimParams(); |
| 27 |
|
|
| 28 |
< |
if (globals->getUseInitXSstate()) { |
| 28 |
> |
if (simParams->getUseInitXSstate()) { |
| 29 |
|
Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 30 |
|
currSnapshot->setChi(0.0); |
| 31 |
|
currSnapshot->setIntegralOfChiDt(0.0); |
| 32 |
|
currSnapshot->setEta(Mat3x3d(0.0)); |
| 33 |
|
} |
| 34 |
|
|
| 35 |
< |
if (!globals->haveTargetTemp()) { |
| 35 |
> |
if (!simParams->haveTargetTemp()) { |
| 36 |
|
sprintf(painCave.errMsg, "You can't use the NVT integrator without a targetTemp!\n"); |
| 37 |
|
painCave.isFatal = 1; |
| 38 |
|
painCave.severity = OOPSE_ERROR; |
| 39 |
|
simError(); |
| 40 |
|
} else { |
| 41 |
< |
targetTemp = globals->getTargetTemp(); |
| 41 |
> |
targetTemp = simParams->getTargetTemp(); |
| 42 |
|
} |
| 43 |
|
|
| 44 |
|
// We must set tauThermostat |
| 45 |
< |
if (!globals->haveTauThermostat()) { |
| 45 |
> |
if (!simParams->haveTauThermostat()) { |
| 46 |
|
sprintf(painCave.errMsg, "If you use the constant temperature\n" |
| 47 |
|
"\tintegrator, you must set tauThermostat_.\n"); |
| 48 |
|
|
| 50 |
|
painCave.isFatal = 1; |
| 51 |
|
simError(); |
| 52 |
|
} else { |
| 53 |
< |
tauThermostat = globals->getTauThermostat(); |
| 53 |
> |
tauThermostat = simParams->getTauThermostat(); |
| 54 |
|
} |
| 55 |
|
|
| 56 |
< |
if (!globals->haveTargetPressure()) { |
| 56 |
> |
if (!simParams->haveTargetPressure()) { |
| 57 |
|
sprintf(painCave.errMsg, "NPT error: You can't use the NPT integrator\n" |
| 58 |
|
" without a targetPressure!\n"); |
| 59 |
|
|
| 60 |
|
painCave.isFatal = 1; |
| 61 |
|
simError(); |
| 62 |
|
} else { |
| 63 |
< |
targetPressure = globals->getTargetPressure(); |
| 63 |
> |
targetPressure = simParams->getTargetPressure(); |
| 64 |
|
} |
| 65 |
|
|
| 66 |
< |
if (!globals->haveTauBarostat()) { |
| 66 |
> |
if (!simParams->haveTauBarostat()) { |
| 67 |
|
sprintf(painCave.errMsg, |
| 68 |
|
"If you use the NPT integrator, you must set tauBarostat.\n"); |
| 69 |
|
painCave.severity = OOPSE_ERROR; |
| 70 |
|
painCave.isFatal = 1; |
| 71 |
|
simError(); |
| 72 |
|
} else { |
| 73 |
< |
tauBarostat = globals->getTauBarostat(); |
| 73 |
> |
tauBarostat = simParams->getTauBarostat(); |
| 74 |
|
} |
| 75 |
|
|
| 76 |
|
tt2 = tauThermostat * tauThermostat; |
