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root/group/trunk/OOPSE-4/src/integrators/NVT.cpp
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Comparing trunk/OOPSE-4/src/integrators/NVT.cpp (file contents):
Revision 2204 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 2364 by tim, Thu Oct 13 22:26:47 2005 UTC

# Line 50 | Line 50 | namespace oopse {
50  
51      Globals* simParams = info_->getSimParams();
52  
53 <    if (!simParams->getUseInitXSstate()) {
53 >    if (!simParams->getUseIntialExtendedSystemState()) {
54        Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
55        currSnapshot->setChi(0.0);
56        currSnapshot->setIntegralOfChiDt(0.0);
# Line 248 | Line 248 | namespace oopse {
248      currentSnapshot_->setIntegralOfChiDt(integralOfChidt);
249    }
250  
251 <
251 >  void NVT::resetIntegrator() {
252 >      currentSnapshot_->setChi(0.0);
253 >      currentSnapshot_->setIntegralOfChiDt(0.0);
254 >  }
255 >  
256    double NVT::calcConservedQuantity() {
257  
258      double chi = currentSnapshot_->getChi();

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