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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 746 by mmeineke, Thu Sep 4 21:48:35 2003 UTC vs.
Revision 768 by mmeineke, Wed Sep 17 14:22:15 2003 UTC

# Line 254 | Line 254 | template<typename T> void Integrator<T>::integrateStep
254  
255    moveA();
256  
257 –  if (nConstrained){
258 –    constrainA();
259 –  }
257  
258  
259 +
260   #ifdef IS_MPI
261    strcpy(checkPointMsg, "Succesful moveA\n");
262    MPIcheckPoint();
# Line 279 | Line 277 | template<typename T> void Integrator<T>::integrateStep
277  
278    moveB();
279  
282 –  if (nConstrained){
283 –    constrainB();
284 –  }
280  
281 +
282   #ifdef IS_MPI
283    strcpy(checkPointMsg, "Succesful moveB\n");
284    MPIcheckPoint();
# Line 357 | Line 353 | template<typename T> void Integrator<T>::moveA(void){
353        angle = dt2 * ji[0] / I[0][0];
354        this->rotate(1, 2, angle, ji, A);
355  
360 –
356        dAtom->setJ(ji);
357        dAtom->setA(A);
358      }
359 +  }
360 +
361 +  if (nConstrained){
362 +    constrainA();
363    }
364   }
365  
# Line 402 | Line 401 | template<typename T> void Integrator<T>::moveB(void){
401  
402        dAtom->setJ(ji);
403      }
404 +  }
405 +
406 +  if (nConstrained){
407 +    constrainB();
408    }
409   }
410  
# Line 561 | Line 564 | template<typename T> void Integrator<T>::constrainA(){
564      painCave.isFatal = 1;
565      simError();
566    }
567 +
568   }
569  
570   template<typename T> void Integrator<T>::constrainB(void){
# Line 754 | Line 758 | template<typename T> void Integrator<T>::thermalize(){
758   template<typename T> void Integrator<T>::thermalize(){
759    tStats->velocitize();
760   }
761 +
762 + template<typename T> double Integrator<T>::getConservedQuantity(void){
763 +  return tStats->getTotalE();
764 + }

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