--- branches/development/src/integrators/FluctuatingChargeNVT.cpp 2012/05/30 17:19:13 1730 +++ branches/development/src/flucq/FluctuatingChargeNVT.cpp 2012/05/31 12:25:30 1731 @@ -52,11 +52,13 @@ namespace OpenMD { thermo(info), currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) { + if (info_->usesFluctuatingCharges()) { if (info_->getNFluctuatingCharges() > 0) { hasFlucQ_ = true; Globals* simParams = info_->getSimParams(); + FluctuatingChargeParameters* fqParams = simParams->getFluctuatingChargeParameters(); if (simParams->haveDt()) { dt_ = simParams->getDt(); @@ -73,19 +75,19 @@ namespace OpenMD { currentSnapshot_->setIntegralOfChiElectronicDt(0.0); } - if (!simParams->haveFlucQTargetTemp()) { + if (!fqParams->haveTargetTemp()) { sprintf(painCave.errMsg, "You can't use the FluctuatingChargeNVT " "propagator without a flucQ.targetTemp!\n"); painCave.isFatal = 1; painCave.severity = OPENMD_ERROR; simError(); } else { - targetTemp_ = simParams->getFlucQTargetTemp(); + targetTemp_ = fqParams->getTargetTemp(); } // We must set tauThermostat. - if (!simParams->haveFlucQtauThermostat()) { + if (!fqParams->haveTauThermostat()) { sprintf(painCave.errMsg, "If you use the FluctuatingChargeNVT\n" "\tpropagator, you must set flucQ.tauThermostat .\n"); @@ -93,7 +95,7 @@ namespace OpenMD { painCave.isFatal = 1; simError(); } else { - tauThermostat_ = simParams->getFlucQtauThermostat(); + tauThermostat_ = fqParams->getTauThermostat(); } updateSizes(); }