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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 778 by mmeineke, Fri Sep 19 20:00:27 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 294 | Line 290 | template<typename T> void Integrator<T>::moveA(void){
290    int i, j;
291    DirectionalAtom* dAtom;
292    double Tb[3], ji[3];
297 –  double A[3][3], I[3][3];
298 –  double angle;
293    double vel[3], pos[3], frc[3];
294    double mass;
295  
# Line 331 | Line 325 | template<typename T> void Integrator<T>::moveA(void){
325        for (j = 0; j < 3; j++)
326          ji[j] += (dt2 * Tb[j]) * eConvert;
327  
328 <      // use the angular velocities to propagate the rotation matrix a
335 <      // full time step
328 >      this->rotationPropagation( dAtom, ji );
329  
337 –      dAtom->getA(A);
338 –      dAtom->getI(I);
339 –
340 –      // rotate about the x-axis      
341 –      angle = dt2 * ji[0] / I[0][0];
342 –      this->rotate(1, 2, angle, ji, A);
343 –
344 –      // rotate about the y-axis
345 –      angle = dt2 * ji[1] / I[1][1];
346 –      this->rotate(2, 0, angle, ji, A);
347 –
348 –      // rotate about the z-axis
349 –      angle = dt * ji[2] / I[2][2];
350 –      this->rotate(0, 1, angle, ji, A);
351 –
352 –      // rotate about the y-axis
353 –      angle = dt2 * ji[1] / I[1][1];
354 –      this->rotate(2, 0, angle, ji, A);
355 –
356 –      // rotate about the x-axis
357 –      angle = dt2 * ji[0] / I[0][0];
358 –      this->rotate(1, 2, angle, ji, A);
359 –
360 –
330        dAtom->setJ(ji);
362 –      dAtom->setA(A);
331      }
332    }
333 +
334 +  if (nConstrained){
335 +    constrainA();
336 +  }
337   }
338  
339  
# Line 402 | Line 374 | template<typename T> void Integrator<T>::moveB(void){
374  
375        dAtom->setJ(ji);
376      }
377 +  }
378 +
379 +  if (nConstrained){
380 +    constrainB();
381    }
382   }
383  
# Line 561 | Line 537 | template<typename T> void Integrator<T>::constrainA(){
537      painCave.isFatal = 1;
538      simError();
539    }
540 +
541   }
542  
543   template<typename T> void Integrator<T>::constrainB(void){
# Line 662 | Line 639 | template<typename T> void Integrator<T>::constrainB(vo
639      painCave.isFatal = 1;
640      simError();
641    }
642 + }
643 +
644 + template<typename T> void Integrator<T>::rotationPropagation
645 + ( DirectionalAtom* dAtom, double ji[3] ){
646 +
647 +  double angle;
648 +  double A[3][3], I[3][3];
649 +
650 +  // use the angular velocities to propagate the rotation matrix a
651 +  // full time step
652 +
653 +  dAtom->getA(A);
654 +  dAtom->getI(I);
655 +  
656 +  // rotate about the x-axis      
657 +  angle = dt2 * ji[0] / I[0][0];
658 +  this->rotate( 1, 2, angle, ji, A );
659 +  
660 +  // rotate about the y-axis
661 +  angle = dt2 * ji[1] / I[1][1];
662 +  this->rotate( 2, 0, angle, ji, A );
663 +  
664 +  // rotate about the z-axis
665 +  angle = dt * ji[2] / I[2][2];
666 +  this->rotate( 0, 1, angle, ji, A);
667 +  
668 +  // rotate about the y-axis
669 +  angle = dt2 * ji[1] / I[1][1];
670 +  this->rotate( 2, 0, angle, ji, A );
671 +  
672 +  // rotate about the x-axis
673 +  angle = dt2 * ji[0] / I[0][0];
674 +  this->rotate( 1, 2, angle, ji, A );
675 +  
676 +  dAtom->setA( A  );    
677   }
678  
679   template<typename T> void Integrator<T>::rotate(int axes1, int axes2,
# Line 754 | Line 766 | template<typename T> void Integrator<T>::thermalize(){
766   template<typename T> void Integrator<T>::thermalize(){
767    tStats->velocitize();
768   }
769 +
770 + template<typename T> double Integrator<T>::getConservedQuantity(void){
771 +  return tStats->getTotalE();
772 + }

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