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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 1179 by gezelter, Thu May 13 21:08:05 2004 UTC vs.
Revision 1180 by chrisfen, Thu May 20 20:24:07 2004 UTC

# Line 32 | Line 32 | template<typename T> Integrator<T>::Integrator(SimInfo
32  
33    nAtoms = info->n_atoms;
34    integrableObjects = info->integrableObjects;
35 <
35 >
36    // check for constraints
37  
38    constrainedA = NULL;
# Line 45 | Line 45 | template<typename T> Integrator<T>::Integrator(SimInfo
45    nConstrained = 0;
46  
47    checkConstraints();
48 +
49 +  for (i=0; i<nMols; i++)
50 +    zAngle[i] = 0.0;
51   }
52  
53   template<typename T> Integrator<T>::~Integrator(){
# Line 182 | Line 185 | template<typename T> void Integrator<T>::integrate(voi
185    // remove center of mass drift velocity (in case we passed in a configuration
186    // that was drifting
187    tStats->removeCOMdrift();
188 +
189 +  // initialize the retraints if necessary
190 +  if (info->useThermInt) {
191 +    myFF->initRestraints();
192 +  }
193  
194    // initialize the forces before the first step
195  
# Line 249 | Line 257 | template<typename T> void Integrator<T>::integrate(voi
257  
258      if (info->getTime() >= currStatus){
259        statOut->writeStat(info->getTime());
260 +      statOut->writeRaw(info->getTime());
261        calcPot = 0;
262        calcStress = 0;
263        currStatus += statusTime;
# Line 271 | Line 280 | template<typename T> void Integrator<T>::integrate(voi
280   #endif // is_mpi
281    }
282  
283 +  // dump out a file containing the omega values for the final configuration
284 +  if (info->useThermInt)
285 +    myFF->dumpzAngle();
286 +  
287 +
288    delete dumpOut;
289    delete statOut;
290   }

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