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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 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 322 | Line 323 | int SimInfo::getNDF(){
323   int SimInfo::getNDF(){
324    int ndf_local;
325  
326 +  ndf_local = 0;
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 350 | Line 357 | int SimInfo::getNDFraw() {
357    int ndfRaw_local;
358  
359    // Raw degrees of freedom that we have to set
360 +  ndfRaw_local = 0;
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 381 | Line 393 | int SimInfo::getNDFtranslational() {
393    ndfTrans = ndfTrans - 3 - nZconstraints;
394  
395    return ndfTrans;
396 + }
397 +
398 + int SimInfo::getTotIntegrableObjects() {
399 +  int nObjs_local;
400 +  int nObjs;
401 +
402 +  nObjs_local =  integrableObjects.size();
403 +
404 +
405 + #ifdef IS_MPI
406 +  MPI_Allreduce(&nObjs_local,&nObjs,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
407 + #else
408 +  nObjs = nObjs_local;
409 + #endif
410 +
411 +
412 +  return nObjs;
413   }
414  
415   void SimInfo::refreshSim(){
# Line 408 | 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 482 | 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 561 | Line 591 | GenericData* SimInfo::getProperty(const string& propNa
591      return NULL;  
592   }
593  
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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