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root/OpenMD/branches/development/src/integrators/VelocityVerletIntegrator.cpp
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Comparing branches/development/src/integrators/VelocityVerletIntegrator.cpp (file contents):
Revision 1773 by gezelter, Tue Aug 7 18:26:40 2012 UTC vs.
Revision 1852 by gezelter, Wed Feb 20 20:38:04 2013 UTC

# Line 35 | Line 35
35   *                                                                      
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).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 44 | Line 44
44   * @file VelocityVerletIntegrator.cpp
45   * @author tlin
46   * @date 11/09/2004
47 – * @time 16:16am
47   * @version 1.0
48   */
49  
# Line 172 | Line 171 | namespace OpenMD {
171      
172      if (snap->getTime() >= currStatus) {
173        //save statistics, before writeStat,  we must save statistics
175 –      stats->collectStats();
174        saveConservedQuantity();
175 +      stats->collectStats();
176  
177        if (simParams->getRNEMDParameters()->getUseRNEMD()) {
178          rnemd_->writeOutputFile();
# Line 198 | Line 197 | namespace OpenMD {
197  
198    void VelocityVerletIntegrator::finalize() {
199      dumpWriter->writeEor();
200 <    rnemd_->writeOutputFile();
201 <  
200 >    if (simParams->getRNEMDParameters()->getUseRNEMD()) {
201 >      rnemd_->writeOutputFile();
202 >    }
203 >
204      delete dumpWriter;
205      delete statWriter;
206    

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