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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 601 by gezelter, Mon Jul 14 23:06:09 2003 UTC vs.
Revision 643 by mmeineke, Mon Jul 21 21:27:40 2003 UTC

# Line 73 | Line 73 | void Integrator::checkConstraints( void ){
73        
74        constrained = theArray[j]->is_constrained();
75  
76 –      std::cerr << "Is the folowing bond constrained \n";
77 –      theArray[j]->printMe();
78 –      
76        if(constrained){
80 –        
81 –        std::cerr << "Yes\n";
77  
78          dummy_plug = theArray[j]->get_constraint();
79          temp_con[nConstrained].set_a( dummy_plug->get_a() );
# Line 88 | Line 83 | void Integrator::checkConstraints( void ){
83          nConstrained++;
84          constrained = 0;
85        }
91 –      else std::cerr << "No.\n";
86      }
87  
88      theArray = (SRI**) molecules[i].getMyBends();
# Line 173 | Line 167 | void Integrator::integrate( void ){
167    double currSample;
168    double currThermal;
169    double currStatus;
176 –  double currTime;
170  
171    int calcPot, calcStress;
172    int isError;
# Line 197 | Line 190 | void Integrator::integrate( void ){
190      tStats->velocitize();
191    }
192    
200 –  dumpOut->writeDump( 0.0 );
201 –  statOut->writeStat( 0.0 );
202 –  
193    calcPot     = 0;
194    calcStress  = 0;
195    currSample  = sampleTime;
196    currThermal = thermalTime;
197    currStatus  = statusTime;
208 –  currTime    = 0.0;;
198  
199 +  dumpOut->writeDump( info->getTime() );
200 +  statOut->writeStat( info->getTime() );
201  
202    readyCheck();
203  
# Line 216 | Line 207 | void Integrator::integrate( void ){
207    MPIcheckPoint();
208   #endif // is_mpi
209  
210 <  while( currTime < runTime ){
210 >  while( info->getTime() < runTime ){
211  
212 <    if( (currTime+dt) >= currStatus ){
212 >    if( (info->getTime()+dt) >= currStatus ){
213        calcPot = 1;
214        calcStress = 1;
215      }
216  
217      integrateStep( calcPot, calcStress );
218        
219 <    currTime += dt;
219 >    info->incrTime(dt);
220  
221      if( info->setTemp ){
222 <      if( currTime >= currThermal ){
222 >      if( info->getTime() >= currThermal ){
223          tStats->velocitize();
224          currThermal += thermalTime;
225        }
226      }
227  
228 <    if( currTime >= currSample ){
229 <      dumpOut->writeDump( currTime );
228 >    if( info->getTime() >= currSample ){
229 >      dumpOut->writeDump( info->getTime() );
230        currSample += sampleTime;
231      }
232  
233 <    if( currTime >= currStatus ){
234 <      statOut->writeStat( currTime );
233 >    if( info->getTime() >= currStatus ){
234 >      statOut->writeStat( info->getTime() );
235        calcPot = 0;
236        calcStress = 0;
237        currStatus += statusTime;
# Line 254 | Line 245 | void Integrator::integrate( void ){
245  
246    }
247  
248 <  dumpOut->writeFinal(currTime);
248 >  dumpOut->writeFinal(info->getTime());
249  
250    delete dumpOut;
251    delete statOut;
# Line 270 | Line 261 | void Integrator::integrateStep( int calcPot, int calcS
261    moveA();
262    if( nConstrained ) constrainA();
263  
264 +  
265 + #ifdef IS_MPI
266 +  strcpy( checkPointMsg, "Succesful moveA\n" );
267 +  MPIcheckPoint();
268 + #endif // is_mpi
269 +  
270 +
271    // calc forces
272  
273    myFF->doForces(calcPot,calcStress);
274  
275 + #ifdef IS_MPI
276 +  strcpy( checkPointMsg, "Succesful doForces\n" );
277 +  MPIcheckPoint();
278 + #endif // is_mpi
279 +  
280 +
281    // finish the velocity  half step
282    
283    moveB();
284    if( nConstrained ) constrainB();
285 <  
285 >  
286 > #ifdef IS_MPI
287 >  strcpy( checkPointMsg, "Succesful moveB\n" );
288 >  MPIcheckPoint();
289 > #endif // is_mpi
290 >  
291 >
292   }
293  
294  

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