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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 1113 by tim, Thu Apr 15 16:18:26 2004 UTC vs.
Revision 1139 by gezelter, Wed Apr 28 22:06:29 2004 UTC

# Line 63 | Line 63 | SimInfo::SimInfo(){
63    useReactionField = 0;
64    useGB = 0;
65    useEAM = 0;
66 +  useMolecularCutoffs = 0;
67  
68    excludes = Exclude::Instance();
69  
# Line 326 | Line 327 | int SimInfo::getNDF(){
327    
328    for(int i = 0; i < integrableObjects.size(); i++){
329      ndf_local += 3;
330 <    if (integrableObjects[i]->isDirectional())
331 <      ndf_local += 3;
330 >    if (integrableObjects[i]->isDirectional()) {
331 >      if (integrableObjects[i]->isLinear())
332 >        ndf_local += 2;
333 >      else
334 >        ndf_local += 3;
335 >    }
336    }
337  
338    // n_constraints is local, so subtract them on each processor:
# Line 356 | Line 361 | int SimInfo::getNDFraw() {
361  
362    for(int i = 0; i < integrableObjects.size(); i++){
363      ndfRaw_local += 3;
364 <    if (integrableObjects[i]->isDirectional())
365 <      ndfRaw_local += 3;
364 >    if (integrableObjects[i]->isDirectional()) {
365 >       if (integrableObjects[i]->isLinear())
366 >        ndfRaw_local += 2;
367 >      else
368 >        ndfRaw_local += 3;
369 >    }
370    }
371      
372   #ifdef IS_MPI
# Line 428 | Line 437 | void SimInfo::refreshSim(){
437    //fInfo.SIM_uses_RF = 0;
438    fInfo.SIM_uses_GB = useGB;
439    fInfo.SIM_uses_EAM = useEAM;
440 +  fInfo.SIM_uses_molecular_cutoffs = useMolecularCutoffs;
441  
442    n_exclude = excludes->getSize();
443    excl = excludes->getFortranArray();
# Line 502 | Line 512 | void SimInfo::checkCutOffs( void ){
512                 "\tCurrent Value of LJrcut = %G at time %G\n "
513                 "\tThis is larger than half of at least one of the\n"
514                 "\tperiodic box vectors.  Right now, the Box matrix is:\n"
515 <               "\n, %G"
515 >               "\n"
516                 "\t[ %G %G %G ]\n"
517                 "\t[ %G %G %G ]\n"
518                 "\t[ %G %G %G ]\n",
519 <               rCut, currentTime, maxCutoff,
519 >               rCut, currentTime,
520                 Hmat[0][0], Hmat[0][1], Hmat[0][2],
521                 Hmat[1][0], Hmat[1][1], Hmat[1][2],
522                 Hmat[2][0], Hmat[2][1], Hmat[2][2]);
# Line 581 | Line 591 | GenericData* SimInfo::getProperty(const string& propNa
591      return NULL;  
592   }
593  
584 – vector<GenericData*> SimInfo::getProperties(){
585 –
586 –  vector<GenericData*> result;
587 –  map<string, GenericData*>::iterator i;
588 –  
589 –  for(i = properties.begin(); i != properties.end(); i++)
590 –    result.push_back((*i).second);
591 –    
592 –  return result;
593 – }

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