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root/OpenMD/branches/development/src/brains/Thermo.cpp
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Comparing branches/development/src/brains/Thermo.cpp (file contents):
Revision 1867 by gezelter, Mon Apr 29 17:53:48 2013 UTC vs.
Revision 1874 by gezelter, Wed May 15 15:09:35 2013 UTC

# Line 233 | Line 233 | namespace OpenMD {
233  
234        kinetic *= 0.5;
235        eTemp =  (2.0 * kinetic) /
236 <        (info_->getNFluctuatingCharges() * PhysicalConstants::kb );
236 >        (info_->getNFluctuatingCharges() * PhysicalConstants::kb );            
237      
238        snap->setElectronicTemperature(eTemp);
239      }
# Line 920 | Line 920 | namespace OpenMD {
920    }
921  
922    RealType Thermo::getHullVolume(){
923 + #ifdef HAVE_QHULL    
924      Snapshot* snap = info_->getSnapshotManager()->getCurrentSnapshot();
924 –
925 – #ifdef HAVE_QHULL    
925      if (!snap->hasHullVolume) {
926        Hull* surfaceMesh_;
927 <
927 >      
928        Globals* simParams = info_->getSimParams();
929        const std::string ht = simParams->getHULL_Method();
930        
# Line 957 | Line 956 | namespace OpenMD {
956        // Compute surface Mesh
957        surfaceMesh_->computeHull(localSites_);
958        snap->setHullVolume(surfaceMesh_->getVolume());
959 <
959 >      
960        delete surfaceMesh_;
961      }
962 <
962 >    
963      return snap->getHullVolume();
964   #else
965      return 0.0;

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