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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 837 by tim, Wed Oct 29 00:19:10 2003 UTC vs.
Revision 1035 by tim, Fri Feb 6 21:37:59 2004 UTC

# Line 7 | Line 7
7   #include <unistd.h>
8   #endif //is_mpi
9  
10 + #ifdef PROFILE
11 + #include "mdProfile.hpp"
12 + #endif // profile
13 +
14   #include "Integrator.hpp"
15   #include "simError.h"
16  
# Line 131 | Line 135 | template<typename T> void Integrator<T>::checkConstrai
135      }
136  
137  
138 <    // save oldAtoms to check for lode balanceing later on.
138 >    // save oldAtoms to check for lode balancing later on.
139  
140      oldAtoms = nAtoms;
141  
# Line 176 | Line 180 | template<typename T> void Integrator<T>::integrate(voi
180  
181    calcForce(1, 1);
182  
183 +  //temp test
184 +  tStats->getPotential();
185 +  
186    if (nConstrained){
187      preMove();
188      constrainA();
189      calcForce(1, 1);
190      constrainB();
191    }
192 <
192 >  
193    if (info->setTemp){
194      thermalize();
195    }
# Line 198 | Line 205 | template<typename T> void Integrator<T>::integrate(voi
205    statOut->writeStat(info->getTime());
206  
207  
201 –
208   #ifdef IS_MPI
209    strcpy(checkPointMsg, "The integrator is ready to go.");
210    MPIcheckPoint();
# Line 210 | Line 216 | template<typename T> void Integrator<T>::integrate(voi
216        calcStress = 1;
217      }
218  
219 + #ifdef PROFILE
220 +    startProfile( pro1 );
221 + #endif
222 +    
223      integrateStep(calcPot, calcStress);
224  
225 + #ifdef PROFILE
226 +    endProfile( pro1 );
227 +
228 +    startProfile( pro2 );
229 + #endif // profile
230 +
231      info->incrTime(dt);
232  
233      if (info->setTemp){
# Line 239 | Line 255 | template<typename T> void Integrator<T>::integrate(voi
255          currReset += resetTime;
256        }
257      }
258 +    
259 + #ifdef PROFILE
260 +    endProfile( pro2 );
261 + #endif //profile
262  
263   #ifdef IS_MPI
264      strcpy(checkPointMsg, "successfully took a time step.");
265      MPIcheckPoint();
266   #endif // is_mpi
267    }
248 –
249 –
250 –  // write the last frame
251 –  dumpOut->writeDump(info->getTime());
268  
269    delete dumpOut;
270    delete statOut;
# Line 257 | Line 273 | template<typename T> void Integrator<T>::integrateStep
273   template<typename T> void Integrator<T>::integrateStep(int calcPot,
274                                                         int calcStress){
275    // Position full step, and velocity half step
276 +
277 + #ifdef PROFILE
278 +  startProfile(pro3);
279 + #endif //profile
280 +
281    preMove();
282  
283 <  moveA();
283 > #ifdef PROFILE
284 >  endProfile(pro3);
285  
286 +  startProfile(pro4);
287 + #endif // profile
288  
289 +  moveA();
290  
291 + #ifdef PROFILE
292 +  endProfile(pro4);
293 +  
294 +  startProfile(pro5);
295 + #endif//profile
296  
297 +
298   #ifdef IS_MPI
299    strcpy(checkPointMsg, "Succesful moveA\n");
300    MPIcheckPoint();
# Line 279 | Line 310 | template<typename T> void Integrator<T>::integrateStep
310    MPIcheckPoint();
311   #endif // is_mpi
312  
313 + #ifdef PROFILE
314 +  endProfile( pro5 );
315  
316 +  startProfile( pro6 );
317 + #endif //profile
318 +
319    // finish the velocity  half step
320  
321    moveB();
286 –
322  
323 + #ifdef PROFILE
324 +  endProfile(pro6);
325 + #endif // profile
326  
327   #ifdef IS_MPI
328    strcpy(checkPointMsg, "Succesful moveB\n");

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