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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 843 by mmeineke, Wed Oct 29 20:41:39 2003 UTC vs.
Revision 999 by chrisfen, Fri Jan 30 15:01:09 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 209 | Line 213 | template<typename T> void Integrator<T>::integrate(voi
213        calcStress = 1;
214      }
215  
216 + #ifdef PROFILE
217 +    startProfile( pro1 );
218 + #endif
219 +    
220      integrateStep(calcPot, calcStress);
221  
222 + #ifdef PROFILE
223 +    endProfile( pro1 );
224 +
225 +    startProfile( pro2 );
226 + #endif // profile
227 +
228      info->incrTime(dt);
229  
230      if (info->setTemp){
# Line 238 | Line 252 | template<typename T> void Integrator<T>::integrate(voi
252          currReset += resetTime;
253        }
254      }
255 +    
256 + #ifdef PROFILE
257 +    endProfile( pro2 );
258 + #endif //profile
259  
260   #ifdef IS_MPI
261      strcpy(checkPointMsg, "successfully took a time step.");
# Line 245 | Line 263 | template<typename T> void Integrator<T>::integrate(voi
263   #endif // is_mpi
264    }
265  
248 –
249 –  // write the last frame
250 –  dumpOut->writeDump(info->getTime());
251 –
266    delete dumpOut;
267    delete statOut;
268   }
# Line 256 | Line 270 | template<typename T> void Integrator<T>::integrateStep
270   template<typename T> void Integrator<T>::integrateStep(int calcPot,
271                                                         int calcStress){
272    // Position full step, and velocity half step
273 +
274 + #ifdef PROFILE
275 +  startProfile(pro3);
276 + #endif //profile
277 +
278    preMove();
279  
280 <  moveA();
280 > #ifdef PROFILE
281 >  endProfile(pro3);
282  
283 +  startProfile(pro4);
284 + #endif // profile
285  
286 +  moveA();
287 +
288 + #ifdef PROFILE
289 +  endProfile(pro4);
290 +  
291 +  startProfile(pro5);
292 + #endif//profile
293  
294  
295   #ifdef IS_MPI
# Line 278 | Line 307 | template<typename T> void Integrator<T>::integrateStep
307    MPIcheckPoint();
308   #endif // is_mpi
309  
310 + #ifdef PROFILE
311 +  endProfile( pro5 );
312  
313 +  startProfile( pro6 );
314 + #endif //profile
315 +
316    // finish the velocity  half step
317  
318    moveB();
319  
320 <
320 > #ifdef PROFILE
321 >  endProfile(pro6);
322 > #endif // profile
323  
324   #ifdef IS_MPI
325    strcpy(checkPointMsg, "Succesful moveB\n");

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