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root/OpenMD/trunk/src/integrators/NPT.cpp
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Comparing trunk/src/integrators/NPT.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 665 by tim, Thu Oct 13 22:26:47 2005 UTC

# Line 66 | Line 66 | namespace oopse {
66  
67        Globals* simParams = info_->getSimParams();
68      
69 <      if (!simParams->getUseInitXSstate()) {
69 >      if (!simParams->getUseIntialExtendedSystemState()) {
70          Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
71          currSnapshot->setChi(0.0);
72          currSnapshot->setIntegralOfChiDt(0.0);
# Line 336 | Line 336 | namespace oopse {
336      currentSnapshot_->setIntegralOfChiDt(integralOfChidt);    
337  
338      saveEta();
339 +  }
340 +
341 +  void NPT::resetIntegrator(){
342 +      currentSnapshot_->setChi(0.0);
343 +      currentSnapshot_->setIntegralOfChiDt(0.0);
344 +      resetEta();
345    }
346  
347 +
348 +    void NPT::resetEta() {
349 +      Mat3x3d etaMat(0.0);
350 +      currentSnapshot_->setEta(etaMat);    
351 +    }
352 +    
353   }

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