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root/OpenMD/trunk/src/integrators/Integrator.cpp
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Comparing trunk/src/integrators/Integrator.cpp (file contents):
Revision 214 by chrisfen, Thu Nov 11 21:47:05 2004 UTC vs.
Revision 221 by chrisfen, Tue Nov 23 22:48:31 2004 UTC

# Line 171 | Line 171 | template<typename T> void Integrator<T>::integrate(voi
171    double currReset;
172  
173    int calcPot, calcStress;
174 +  int i;
175 +  int localIndex;
176  
177 + #ifdef IS_MPI
178 +  int which_node;
179 + #endif // is_mpi
180 +  
181 +  vector<StuntDouble*> particles;
182 +  string inAngle;
183 +
184    tStats = new Thermo(info);
185    statOut = new StatWriter(info);
186    dumpOut = new DumpWriter(info);
187  
188 +  if (info->useSolidThermInt && !info->useLiquidThermInt) {
189 +    restOut = new RestraintWriter(info);
190 +    initRestraints = new RestraintReader(info);
191 +  }
192 +
193    atoms = info->atoms;
194  
195    dt = info->dt;
# Line 189 | Line 203 | template<typename T> void Integrator<T>::integrate(voi
203  
204    // initialize the retraints if necessary
205    if (info->useSolidThermInt && !info->useLiquidThermInt) {
206 <    myFF->initRestraints();
206 >    initRestraints->zeroZangle();
207 >    inAngle = info->zAngleName + "_in";
208 >    initRestraints->readZangle(inAngle.c_str());
209 >    initRestraints->readIdealCrystal();
210    }
211  
212    // initialize the forces before the first step
196 –
213    calcForce(1, 1);
214  
215    //execute constraint algorithm to make sure at the very beginning the system is constrained  
# Line 217 | Line 233 | template<typename T> void Integrator<T>::integrate(voi
233  
234    dumpOut->writeDump(info->getTime());
235    statOut->writeStat(info->getTime());
236 +  restOut->writeZangle(info->getTime());
237  
221 –
238   #ifdef IS_MPI
239    strcpy(checkPointMsg, "The integrator is ready to go.");
240    MPIcheckPoint();
# Line 254 | Line 270 | template<typename T> void Integrator<T>::integrate(voi
270  
271      if (info->getTime() >= currSample){
272        dumpOut->writeDump(info->getTime());
273 +      // write a zAng file to coincide with each dump or eor file
274 +      if (info->useSolidThermInt && !info->useLiquidThermInt)
275 +        restOut->writeZangle(info->getTime());
276        currSample += sampleTime;
277      }
278  
# Line 283 | Line 302 | template<typename T> void Integrator<T>::integrate(voi
302  
303    dumpOut->writeFinal(info->getTime());
304  
305 <  // dump out a file containing the omega values for the final configuration
306 <  if (info->useSolidThermInt && !info->useLiquidThermInt)
307 <    myFF->dumpzAngle();
308 <  
305 >  // write the file containing the omega values of the final configuration
306 >  if (info->useSolidThermInt && !info->useLiquidThermInt){
307 >    restOut->writeZangle(info->getTime());
308 >    restOut->writeZangle(info->getTime(), inAngle.c_str());
309 >  }
310  
311    delete dumpOut;
312    delete statOut;

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