--- trunk/src/integrators/NVT.cpp 2005/04/15 22:04:00 507 +++ trunk/src/integrators/NVT.cpp 2005/10/13 22:26:47 665 @@ -50,7 +50,7 @@ namespace oopse { Globals* simParams = info_->getSimParams(); - if (!simParams->getUseInitXSstate()) { + if (!simParams->getUseIntialExtendedSystemState()) { Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); currSnapshot->setChi(0.0); currSnapshot->setIntegralOfChiDt(0.0); @@ -248,7 +248,11 @@ namespace oopse { currentSnapshot_->setIntegralOfChiDt(integralOfChidt); } - + void NVT::resetIntegrator() { + currentSnapshot_->setChi(0.0); + currentSnapshot_->setIntegralOfChiDt(0.0); + } + double NVT::calcConservedQuantity() { double chi = currentSnapshot_->getChi();