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root/OpenMD/trunk/src/rnemd/RNEMD.cpp
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Comparing trunk/src/rnemd/RNEMD.cpp (file contents):
Revision 1789 by gezelter, Wed Aug 29 20:52:19 2012 UTC vs.
Revision 1793 by gezelter, Fri Aug 31 21:16:10 2012 UTC

# Line 451 | Line 451 | namespace OpenMD {
451  
452      int selei;
453      StuntDouble* sd;
454 –    int idx;
454  
455      RealType min_val;
456      bool min_found = false;  
# Line 463 | Line 462 | namespace OpenMD {
462  
463      for (sd = seleMan_.beginSelected(selei); sd != NULL;
464           sd = seleMan_.nextSelected(selei)) {
466 –
467 –      idx = sd->getLocalIndex();
465  
466        Vector3d pos = sd->getPos();
467  
# Line 543 | Line 540 | namespace OpenMD {
540        }
541      }
542      
543 < #ifdef IS_MPI
544 <    int nProc, worldRank;
543 > #ifdef IS_MPI    
544 >    int worldRank = MPI::COMM_WORLD.Get_rank();
545      
549 –    nProc = MPI::COMM_WORLD.Get_size();
550 –    worldRank = MPI::COMM_WORLD.Get_rank();
551 –
546      bool my_min_found = min_found;
547      bool my_max_found = max_found;
548  
# Line 781 | Line 775 | namespace OpenMD {
775  
776      int selei;
777      StuntDouble* sd;
784 –    int idx;
778  
779      vector<StuntDouble*> hotBin, coldBin;
780  
# Line 803 | Line 796 | namespace OpenMD {
796      for (sd = seleMan_.beginSelected(selei); sd != NULL;
797           sd = seleMan_.nextSelected(selei)) {
798  
806 –      idx = sd->getLocalIndex();
807 –
799        Vector3d pos = sd->getPos();
800  
801        // wrap the stuntdouble's position back into the box:
# Line 1231 | Line 1222 | namespace OpenMD {
1222  
1223      int selei;
1224      StuntDouble* sd;
1234 –    int idx;
1225  
1226      vector<StuntDouble*> hotBin, coldBin;
1227  
# Line 1246 | Line 1236 | namespace OpenMD {
1236      for (sd = seleMan_.beginSelected(selei); sd != NULL;
1237           sd = seleMan_.nextSelected(selei)) {
1238  
1249 –      idx = sd->getLocalIndex();
1250 –
1239        Vector3d pos = sd->getPos();
1240  
1241        // wrap the stuntdouble's position back into the box:
# Line 1429 | Line 1417 | namespace OpenMD {
1417  
1418      int selei;
1419      StuntDouble* sd;
1432 –    int idx;
1420  
1421      vector<RealType> binMass(nBins_, 0.0);
1422      vector<RealType> binPx(nBins_, 0.0);
# Line 1454 | Line 1441 | namespace OpenMD {
1441               sd = mol->nextIntegrableObject(iiter))
1442      */
1443      for (sd = seleMan_.beginSelected(selei); sd != NULL;
1444 <         sd = seleMan_.nextSelected(selei)) {
1444 >         sd = seleMan_.nextSelected(selei)) {    
1445        
1459 –      idx = sd->getLocalIndex();
1460 –      
1446        Vector3d pos = sd->getPos();
1447  
1448        // wrap the stuntdouble's position back into the box:
# Line 1541 | Line 1526 | namespace OpenMD {
1526          if(outputMask_[j]) {
1527            switch(j) {
1528            case Z:
1529 <            (data_[j].accumulator[i])->add(z);
1529 >            dynamic_cast<Accumulator *>(data_[j].accumulator[i])->add(z);
1530              break;
1531            case TEMPERATURE:
1532 <            data_[j].accumulator[i]->add(temp);
1532 >            dynamic_cast<Accumulator *>(data_[j].accumulator[i])->add(temp);
1533              break;
1534            case VELOCITY:
1535              dynamic_cast<VectorAccumulator *>(data_[j].accumulator[i])->add(vel);
1536              break;
1537            case DENSITY:
1538 <            data_[j].accumulator[i]->add(den);
1538 >            dynamic_cast<Accumulator *>(data_[j].accumulator[i])->add(den);
1539              break;
1540            }
1541          }
# Line 1747 | Line 1732 | namespace OpenMD {
1732      assert(bin < nBins_);
1733      RealType s;
1734      
1735 <    data_[index].accumulator[bin]->getAverage(s);
1735 >    dynamic_cast<Accumulator *>(data_[index].accumulator[bin])->getAverage(s);
1736      
1737      if (! isinf(s) && ! isnan(s)) {
1738        rnemdFile_ << "\t" << s;
# Line 1785 | Line 1770 | namespace OpenMD {
1770      assert(bin < nBins_);
1771      RealType s;
1772      
1773 <    data_[index].accumulator[bin]->getStdDev(s);
1773 >    dynamic_cast<Accumulator *>(data_[index].accumulator[bin])->getStdDev(s);
1774      
1775      if (! isinf(s) && ! isnan(s)) {
1776        rnemdFile_ << "\t" << s;

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