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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC vs.
Revision 1131 by tim, Thu Apr 22 21:33:55 2004 UTC

# Line 322 | Line 322 | int SimInfo::getNDF(){
322   int SimInfo::getNDF(){
323    int ndf_local;
324  
325 +  ndf_local = 0;
326 +  
327    for(int i = 0; i < integrableObjects.size(); i++){
328      ndf_local += 3;
329 <    if (integrableObjects[i]->isDirectional())
330 <      ndf_local += 3;
329 >    if (integrableObjects[i]->isDirectional()) {
330 >      if (integrableObjects[i]->isLinear())
331 >        ndf_local += 2;
332 >      else
333 >        ndf_local += 3;
334 >    }
335    }
336  
337    // n_constraints is local, so subtract them on each processor:
# Line 350 | Line 356 | int SimInfo::getNDFraw() {
356    int ndfRaw_local;
357  
358    // Raw degrees of freedom that we have to set
359 +  ndfRaw_local = 0;
360  
361    for(int i = 0; i < integrableObjects.size(); i++){
362      ndfRaw_local += 3;
363 <    if (integrableObjects[i]->isDirectional())
364 <      ndfRaw_local += 3;
363 >    if (integrableObjects[i]->isDirectional()) {
364 >       if (integrableObjects[i]->isLinear())
365 >        ndfRaw_local += 2;
366 >      else
367 >        ndfRaw_local += 3;
368 >    }
369    }
370      
371   #ifdef IS_MPI
# Line 381 | Line 392 | int SimInfo::getNDFtranslational() {
392    ndfTrans = ndfTrans - 3 - nZconstraints;
393  
394    return ndfTrans;
395 + }
396 +
397 + int SimInfo::getTotIntegrableObjects() {
398 +  int nObjs_local;
399 +  int nObjs;
400 +
401 +  nObjs_local =  integrableObjects.size();
402 +
403 +
404 + #ifdef IS_MPI
405 +  MPI_Allreduce(&nObjs_local,&nObjs,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
406 + #else
407 +  nObjs = nObjs_local;
408 + #endif
409 +
410 +
411 +  return nObjs;
412   }
413  
414   void SimInfo::refreshSim(){
# Line 482 | Line 510 | void SimInfo::checkCutOffs( void ){
510                 "\tCurrent Value of LJrcut = %G at time %G\n "
511                 "\tThis is larger than half of at least one of the\n"
512                 "\tperiodic box vectors.  Right now, the Box matrix is:\n"
513 <               "\n, %G"
513 >               "\n"
514                 "\t[ %G %G %G ]\n"
515                 "\t[ %G %G %G ]\n"
516                 "\t[ %G %G %G ]\n",
517 <               rCut, currentTime, maxCutoff,
517 >               rCut, currentTime,
518                 Hmat[0][0], Hmat[0][1], Hmat[0][2],
519                 Hmat[1][0], Hmat[1][1], Hmat[1][2],
520                 Hmat[2][0], Hmat[2][1], Hmat[2][2]);
# Line 561 | Line 589 | GenericData* SimInfo::getProperty(const string& propNa
589      return NULL;  
590   }
591  
564 – vector<GenericData*> SimInfo::getProperties(){
565 –
566 –  vector<GenericData*> result;
567 –  map<string, GenericData*>::iterator i;
568 –  
569 –  for(i = properties.begin(); i != properties.end(); i++)
570 –    result.push_back((*i).second);
571 –    
572 –  return result;
573 – }

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