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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 768 by mmeineke, Wed Sep 17 14:22:15 2003 UTC vs.
Revision 782 by mmeineke, Tue Sep 23 20:34:31 2003 UTC

# Line 25 | Line 25 | template<typename T> Integrator<T>::Integrator(SimInfo
25    if (info->the_integrator != NULL){
26      delete info->the_integrator;
27    }
28 <  info->the_integrator = this;
29 <
28 >  
29    nAtoms = info->n_atoms;
30  
31    // check for constraints
# Line 177 | Line 176 | template<typename T> void Integrator<T>::integrate(voi
176    // initialize the forces before the first step
177  
178    calcForce(1, 1);
179 +
180 +  if (nConstrained){
181 +    preMove();
182 +    constrainA();
183 +    calcForce(1, 1);    
184 +    constrainB();
185 +  }
186    
187    if (info->setTemp){
188      thermalize();
# Line 290 | Line 296 | template<typename T> void Integrator<T>::moveA(void){
296    int i, j;
297    DirectionalAtom* dAtom;
298    double Tb[3], ji[3];
293 –  double A[3][3], I[3][3];
294 –  double angle;
299    double vel[3], pos[3], frc[3];
300    double mass;
301  
# Line 327 | Line 331 | template<typename T> void Integrator<T>::moveA(void){
331        for (j = 0; j < 3; j++)
332          ji[j] += (dt2 * Tb[j]) * eConvert;
333  
334 <      // use the angular velocities to propagate the rotation matrix a
331 <      // full time step
332 <
333 <      dAtom->getA(A);
334 <      dAtom->getI(I);
335 <
336 <      // rotate about the x-axis      
337 <      angle = dt2 * ji[0] / I[0][0];
338 <      this->rotate(1, 2, angle, ji, A);
339 <
340 <      // rotate about the y-axis
341 <      angle = dt2 * ji[1] / I[1][1];
342 <      this->rotate(2, 0, angle, ji, A);
343 <
344 <      // rotate about the z-axis
345 <      angle = dt * ji[2] / I[2][2];
346 <      this->rotate(0, 1, angle, ji, A);
347 <
348 <      // rotate about the y-axis
349 <      angle = dt2 * ji[1] / I[1][1];
350 <      this->rotate(2, 0, angle, ji, A);
351 <
352 <      // rotate about the x-axis
353 <      angle = dt2 * ji[0] / I[0][0];
354 <      this->rotate(1, 2, angle, ji, A);
334 >      this->rotationPropagation( dAtom, ji );
335  
336        dAtom->setJ(ji);
357 –      dAtom->setA(A);
337      }
338    }
339  
# Line 666 | Line 645 | template<typename T> void Integrator<T>::constrainB(vo
645      painCave.isFatal = 1;
646      simError();
647    }
648 + }
649 +
650 + template<typename T> void Integrator<T>::rotationPropagation
651 + ( DirectionalAtom* dAtom, double ji[3] ){
652 +
653 +  double angle;
654 +  double A[3][3], I[3][3];
655 +
656 +  // use the angular velocities to propagate the rotation matrix a
657 +  // full time step
658 +
659 +  dAtom->getA(A);
660 +  dAtom->getI(I);
661 +  
662 +  // rotate about the x-axis      
663 +  angle = dt2 * ji[0] / I[0][0];
664 +  this->rotate( 1, 2, angle, ji, A );
665 +  
666 +  // rotate about the y-axis
667 +  angle = dt2 * ji[1] / I[1][1];
668 +  this->rotate( 2, 0, angle, ji, A );
669 +  
670 +  // rotate about the z-axis
671 +  angle = dt * ji[2] / I[2][2];
672 +  this->rotate( 0, 1, angle, ji, A);
673 +  
674 +  // rotate about the y-axis
675 +  angle = dt2 * ji[1] / I[1][1];
676 +  this->rotate( 2, 0, angle, ji, A );
677 +  
678 +  // rotate about the x-axis
679 +  angle = dt2 * ji[0] / I[0][0];
680 +  this->rotate( 1, 2, angle, ji, A );
681 +  
682 +  dAtom->setA( A  );    
683   }
684  
685   template<typename T> void Integrator<T>::rotate(int axes1, int axes2,

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