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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 1125 by gezelter, Mon Apr 19 22:13:01 2004 UTC vs.
Revision 1178 by gezelter, Thu May 13 21:08:05 2004 UTC

# Line 160 | Line 160 | template<typename T> void Integrator<T>::integrate(voi
160    double thermalTime = info->thermalTime;
161    double resetTime = info->resetTime;
162  
163 <
163 >  double difference;
164    double currSample;
165    double currThermal;
166    double currStatus;
# Line 179 | Line 179 | template<typename T> void Integrator<T>::integrate(voi
179  
180    readyCheck();
181  
182 +  // remove center of mass drift velocity (in case we passed in a configuration
183 +  // that was drifting
184 +  tStats->removeCOMdrift();
185 +
186    // initialize the forces before the first step
187  
188    calcForce(1, 1);
# Line 211 | Line 215 | template<typename T> void Integrator<T>::integrate(voi
215   #endif // is_mpi
216  
217    while (info->getTime() < runTime && !stopIntegrator()){
218 <    if ((info->getTime() + dt) >= currStatus){
218 >    difference = info->getTime() + dt - currStatus;
219 >    if (difference > 0 || fabs(difference) < 1e-4 ){
220        calcPot = 1;
221        calcStress = 1;
222      }

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