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root/group/trunk/OOPSE/libmdtools/Thermo.cpp
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Comparing trunk/OOPSE/libmdtools/Thermo.cpp (file contents):
Revision 1118 by tim, Mon Apr 19 03:52:27 2004 UTC vs.
Revision 1127 by tim, Tue Apr 20 16:56:40 2004 UTC

# Line 59 | Line 59 | double Thermo::getKinetic(){
59          k = (i+2)%3;
60          kinetic += aJ[j]*aJ[j]/I[j][j] + aJ[k]*aJ[k]/I[k][k];
61        } else {
62 <          for (j=0; j<3; j++)
63 <              kinetic += aJ[j]*aJ[j] / I[j][j];
62 >        for (j=0; j<3; j++)
63 >          kinetic += aJ[j]*aJ[j] / I[j][j];
64        }
65 <    }
65 >   }
66    }
67   #ifdef IS_MPI
68    MPI_Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE,
69                  MPI_SUM, MPI_COMM_WORLD);
70    kinetic = kinetic_global;
71   #endif //is_mpi
72 <
72 >  
73    kinetic = kinetic * 0.5 / e_convert;
74  
75    return kinetic;
# Line 248 | Line 248 | void Thermo::velocitize() {
248   void Thermo::velocitize() {
249    
250    double aVel[3], aJ[3], I[3][3];
251 <  int i, j, vr, vd; // velocity randomizer loop counters
251 >  int i, j, l, m, n, vr, vd; // velocity randomizer loop counters
252    double vdrift[3];
253    double vbar;
254    const double kb = 8.31451e-7; // kb in amu, angstroms, fs, etc.
255    double av2;
256    double kebar;
257 <  int n_atoms;
258 <  Atom** atoms;
259 <  DirectionalAtom* dAtom;
260 <  double temperature;
261 <  int n_oriented;
262 <  int n_constraints;
257 >  double temperature;
258 >  int nobj;
259  
260 <  atoms         = info->atoms;
261 <  n_atoms       = info->n_atoms;
260 >  nobj = info->integrableObjects.size();
261 >  
262    temperature   = info->target_temp;
267 –  n_oriented    = info->n_oriented;
268 –  n_constraints = info->n_constraints;
263    
264    kebar = kb * temperature * (double)info->ndfRaw /
265      ( 2.0 * (double)info->ndf );
266    
267 <  for(vr = 0; vr < n_atoms; vr++){
267 >  for(vr = 0; vr < nobj; vr++){
268      
269      // uses equipartition theory to solve for vbar in angstrom/fs
270  
271 <    av2 = 2.0 * kebar / atoms[vr]->getMass();
271 >    av2 = 2.0 * kebar / info->integrableObjects[vr]->getMass();
272      vbar = sqrt( av2 );
273  
274      // picks random velocities from a gaussian distribution
# Line 283 | Line 277 | void Thermo::velocitize() {
277      for (j=0; j<3; j++)
278        aVel[j] = vbar * gaussStream->getGaussian();
279      
280 <    atoms[vr]->setVel( aVel );
280 >    info->integrableObjects[vr]->setVel( aVel );
281 >    
282 >    if(info->integrableObjects[vr]->isDirectional()){
283  
284 +      info->integrableObjects[vr]->getI( I );
285 +
286 +      if (info->integrableObjects[vr]->isLinear()) {
287 +
288 +        l= info->integrableObjects[vr]->linearAxis();
289 +        m = (l+1)%3;
290 +        n = (l+2)%3;
291 +
292 +        aJ[l] = 0.0;
293 +        vbar = sqrt( 2.0 * kebar * I[m][m] );
294 +        aJ[m] = vbar * gaussStream->getGaussian();
295 +        vbar = sqrt( 2.0 * kebar * I[n][n] );
296 +        aJ[n] = vbar * gaussStream->getGaussian();
297 +        
298 +      } else {
299 +        for (j = 0 ; j < 3; j++) {
300 +          vbar = sqrt( 2.0 * kebar * I[j][j] );
301 +          aJ[j] = vbar * gaussStream->getGaussian();
302 +        }      
303 +      } // else isLinear
304 +
305 +      info->integrableObjects[vr]->setJ( aJ );
306 +      
307 +    }//isDirectional
308 +
309    }
310  
311    // Get the Center of Mass drift velocity.
# Line 294 | Line 315 | void Thermo::velocitize() {
315    //  Corrects for the center of mass drift.
316    // sums all the momentum and divides by total mass.
317  
318 <  for(vd = 0; vd < n_atoms; vd++){
318 >  for(vd = 0; vd < nobj; vd++){
319      
320 <    atoms[vd]->getVel(aVel);
320 >    info->integrableObjects[vd]->getVel(aVel);
321      
322      for (j=0; j < 3; j++)
323        aVel[j] -= vdrift[j];
324          
325 <    atoms[vd]->setVel( aVel );
325 >    info->integrableObjects[vd]->setVel( aVel );
326    }
306 –  if( n_oriented ){
307 –  
308 –    for( i=0; i<n_atoms; i++ ){
309 –      
310 –      if( atoms[i]->isDirectional() ){
311 –        
312 –        dAtom = (DirectionalAtom *)atoms[i];
313 –        dAtom->getI( I );
314 –        
315 –        for (j = 0 ; j < 3; j++) {
316 –
317 –          vbar = sqrt( 2.0 * kebar * I[j][j] );
318 –          aJ[j] = vbar * gaussStream->getGaussian();
327  
320 –        }      
321 –
322 –        dAtom->setJ( aJ );
323 –
324 –      }
325 –    }  
326 –  }
328   }
329  
330   void Thermo::getCOMVel(double vdrift[3]){
# Line 331 | Line 332 | void Thermo::getCOMVel(double vdrift[3]){
332    double mtot, mtot_local;
333    double aVel[3], amass;
334    double vdrift_local[3];
335 <  int vd, n_atoms, j;
336 <  Atom** atoms;
335 >  int vd, j;
336 >  int nobj;
337  
338 <  // We are very careless here with the distinction between n_atoms and n_local
338 <  // We should really fix this before someone pokes an eye out.
338 >  nobj   = info->integrableObjects.size();
339  
340 –  n_atoms = info->n_atoms;  
341 –  atoms   = info->atoms;
342 –
340    mtot_local = 0.0;
341    vdrift_local[0] = 0.0;
342    vdrift_local[1] = 0.0;
343    vdrift_local[2] = 0.0;
344    
345 <  for(vd = 0; vd < n_atoms; vd++){
345 >  for(vd = 0; vd < nobj; vd++){
346      
347 <    amass = atoms[vd]->getMass();
348 <    atoms[vd]->getVel( aVel );
347 >    amass = info->integrableObjects[vd]->getMass();
348 >    info->integrableObjects[vd]->getVel( aVel );
349  
350      for(j = 0; j < 3; j++)
351        vdrift_local[j] += aVel[j] * amass;
# Line 377 | Line 374 | void Thermo::getCOM(double COM[3]){
374    double mtot, mtot_local;
375    double aPos[3], amass;
376    double COM_local[3];
377 <  int i, n_atoms, j;
378 <  Atom** atoms;
377 >  int i, j;
378 >  int nobj;
379  
383 –  // We are very careless here with the distinction between n_atoms and n_local
384 –  // We should really fix this before someone pokes an eye out.
385 –
386 –  n_atoms = info->n_atoms;  
387 –  atoms   = info->atoms;
388 –
380    mtot_local = 0.0;
381    COM_local[0] = 0.0;
382    COM_local[1] = 0.0;
383    COM_local[2] = 0.0;
384 <  
385 <  for(i = 0; i < n_atoms; i++){
384 >
385 >  nobj = info->integrableObjects.size();
386 >  for(i = 0; i < nobj; i++){
387      
388 <    amass = atoms[i]->getMass();
389 <    atoms[i]->getPos( aPos );
388 >    amass = info->integrableObjects[i]->getMass();
389 >    info->integrableObjects[i]->getPos( aPos );
390  
391      for(j = 0; j < 3; j++)
392        COM_local[j] += aPos[j] * amass;
# Line 416 | Line 408 | void Thermo::getCOM(double COM[3]){
408      COM[i] = COM[i] / mtot;
409    }
410   }
411 +
412 + void Thermo::removeCOMdrift() {
413 +  double vdrift[3], aVel[3];
414 +  int vd, j, nobj;
415 +
416 +  nobj = info->integrableObjects.size();
417 +
418 +  // Get the Center of Mass drift velocity.
419 +
420 +  getCOMVel(vdrift);
421 +  
422 +  //  Corrects for the center of mass drift.
423 +  // sums all the momentum and divides by total mass.
424 +
425 +  for(vd = 0; vd < nobj; vd++){
426 +    
427 +    info->integrableObjects[vd]->getVel(aVel);
428 +    
429 +    for (j=0; j < 3; j++)
430 +      aVel[j] -= vdrift[j];
431 +        
432 +    info->integrableObjects[vd]->setVel( aVel );
433 +  }
434 + }

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