ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/Integrator.cpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 1125 by gezelter, Mon Apr 19 22:13:01 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 160 | Line 163 | template<typename T> void Integrator<T>::integrate(voi
163    double thermalTime = info->thermalTime;
164    double resetTime = info->resetTime;
165  
166 <
166 >  double difference;
167    double currSample;
168    double currThermal;
169    double currStatus;
# Line 179 | Line 182 | template<typename T> void Integrator<T>::integrate(voi
182  
183    readyCheck();
184  
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  
196    calcForce(1, 1);
# Line 211 | Line 223 | template<typename T> void Integrator<T>::integrate(voi
223   #endif // is_mpi
224  
225    while (info->getTime() < runTime && !stopIntegrator()){
226 <    if ((info->getTime() + dt) >= currStatus){
226 >    difference = info->getTime() + dt - currStatus;
227 >    if (difference > 0 || fabs(difference) < 1e-4 ){
228        calcPot = 1;
229        calcStress = 1;
230      }
# Line 244 | 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 265 | Line 279 | template<typename T> void Integrator<T>::integrate(voi
279      MPIcheckPoint();
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;

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines