--- trunk/src/integrators/NPT.cpp 2005/04/15 22:04:00 507 +++ trunk/src/integrators/NPT.cpp 2005/10/13 22:26:47 665 @@ -66,7 +66,7 @@ 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); @@ -336,6 +336,18 @@ namespace oopse { currentSnapshot_->setIntegralOfChiDt(integralOfChidt); saveEta(); + } + + void NPT::resetIntegrator(){ + currentSnapshot_->setChi(0.0); + currentSnapshot_->setIntegralOfChiDt(0.0); + resetEta(); } + + void NPT::resetEta() { + Mat3x3d etaMat(0.0); + currentSnapshot_->setEta(etaMat); + } + }