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root/OpenMD/branches/development/src/brains/SimSnapshotManager.cpp
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Comparing branches/development/src/brains/SimSnapshotManager.cpp (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1764 by gezelter, Tue Jul 3 18:32:27 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #include "brains/SimInfo.hpp"
# Line 49 | Line 50 | namespace OpenMD {
50  
51        int nAtoms = info_->getNAtoms();
52        int nRigidBodies = info_->getNRigidBodies();
53 <    
53 >      int nCutoffGroups = info_->getNCutoffGroups();
54 >      
55        //allocate memory for snapshots
56 <      previousSnapshot_ = new Snapshot(nAtoms, nRigidBodies, storageLayout);
57 <      currentSnapshot_ = new Snapshot(nAtoms, nRigidBodies, storageLayout);
56 >      previousSnapshot_ = new Snapshot(nAtoms, nRigidBodies, nCutoffGroups, storageLayout);
57 >      currentSnapshot_ = new Snapshot(nAtoms, nRigidBodies, nCutoffGroups, storageLayout);
58      }
59  
60    SimSnapshotManager::~SimSnapshotManager(){
# Line 65 | Line 67 | namespace OpenMD {
67  
68      *previousSnapshot_ = *currentSnapshot_;
69      currentSnapshot_->setID(currentSnapshot_->getID() + 1);    
70 +    currentSnapshot_->clearDerivedProperties();
71      return true;
72    }
73  

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