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root/OpenMD/branches/development/src/integrators/NVT.cpp
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Comparing:
trunk/src/integrators/NVT.cpp (file contents), Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
branches/development/src/integrators/NVT.cpp (file contents), Revision 1710 by gezelter, Fri May 18 21:44:02 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 "integrators/NVT.hpp"
# Line 181 | Line 182 | namespace OpenMD {
182      for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
183        for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
184             integrableObject = mol->nextIntegrableObject(j)) {
184 –        oldVel_[index] = integrableObject->getVel();
185 –        oldJi_[index] = integrableObject->getJ();                
185  
186 +        oldVel_[index] = integrableObject->getVel();
187 +        
188 +        if (integrableObject->isDirectional())
189 +          oldJi_[index] = integrableObject->getJ();                
190 +        
191          ++index;    
192 <      }
189 <          
192 >      }          
193      }
194  
195      // do the iteration:

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