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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 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC vs.
Revision 1878 by gezelter, Thu Jun 13 14:26:09 2013 UTC

# Line 123 | Line 123 | namespace OpenMD {
123    
124      initialize();
125    
126 <    while (snap->getTime() < runTime) {    
126 >    while (snap->getTime() < runTime) {
127        preStep();    
128        integrateStep();    
129        postStep();      
# Line 143 | Line 143 | namespace OpenMD {
143  
144    void VelocityVerletIntegrator::postStep() {
145  
146 –    //save snapshot
147 –    info_->getSnapshotManager()->advance();
148 –  
149 –    //increase time
150 –    snap->increaseTime(dt);        
146    
147      if (needVelocityScaling) {
148        if (snap->getTime() >= currThermal) {
# Line 171 | Line 166 | namespace OpenMD {
166      
167      if (snap->getTime() >= currStatus) {
168        //save statistics, before writeStat,  we must save statistics
174 –      stats->collectStats();
169        saveConservedQuantity();
170 +      stats->collectStats();
171  
172        if (simParams->getRNEMDParameters()->getUseRNEMD()) {
173          rnemd_->writeOutputFile();
# Line 192 | Line 187 | namespace OpenMD {
187        resetIntegrator();
188        currReset += resetTime;
189      }        
190 +    //save snapshot
191 +    info_->getSnapshotManager()->advance();
192 +  
193 +    //increase time
194 +    snap->increaseTime(dt);        
195 +
196    }
197  
198  

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