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root/OpenMD/branches/development/src/brains/SimInfo.cpp
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Comparing branches/development/src/brains/SimInfo.cpp (file contents):
Revision 1779 by gezelter, Mon Aug 20 17:51:39 2012 UTC vs.
Revision 1849 by gezelter, Wed Feb 20 13:52:51 2013 UTC

# Line 268 | Line 268 | namespace OpenMD {
268      ndf_local -= nConstraints_;
269  
270   #ifdef IS_MPI
271 <    MPI_Allreduce(&ndf_local,&ndf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
272 <    MPI_Allreduce(&nfq_local,&nGlobalFluctuatingCharges_,1, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
271 >    MPI::COMM_WORLD.Allreduce(&ndf_local, &ndf_, 1, MPI::INT,MPI::SUM);
272 >    MPI::COMM_WORLD.Allreduce(&nfq_local, &nGlobalFluctuatingCharges_, 1,
273 >                              MPI::INT, MPI::SUM);
274   #else
275      ndf_ = ndf_local;
276      nGlobalFluctuatingCharges_ = nfq_local;
# Line 283 | Line 284 | namespace OpenMD {
284  
285    int SimInfo::getFdf() {
286   #ifdef IS_MPI
287 <    MPI_Allreduce(&fdf_local,&fdf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
287 >    MPI::COMM_WORLD.Allreduce(&fdf_local, &fdf_, 1, MPI::INT, MPI::SUM);
288   #else
289      fdf_ = fdf_local;
290   #endif
# Line 339 | Line 340 | namespace OpenMD {
340      }
341      
342   #ifdef IS_MPI
343 <    MPI_Allreduce(&ndfRaw_local,&ndfRaw_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
343 >    MPI::COMM_WORLD.Allreduce(&ndfRaw_local, &ndfRaw_, 1, MPI::INT, MPI::SUM);
344   #else
345      ndfRaw_ = ndfRaw_local;
346   #endif
# Line 352 | Line 353 | namespace OpenMD {
353  
354  
355   #ifdef IS_MPI
356 <    MPI_Allreduce(&ndfTrans_local,&ndfTrans_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
356 >    MPI::COMM_WORLD.Allreduce(&ndfTrans_local, &ndfTrans_, 1,
357 >                              MPI::INT, MPI::SUM);
358   #else
359      ndfTrans_ = ndfTrans_local;
360   #endif
# Line 778 | Line 780 | namespace OpenMD {
780   #endif
781  
782      return atomTypes;        
783 +  }
784 +
785 +
786 +  int getGlobalCountOfType(AtomType* atype) {
787 +    /*
788 +    set<AtomType*> atypes = getSimulatedAtomTypes();
789 +    map<AtomType*, int> counts_;
790 +
791 +    for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
792 +      for(atom = mol->beginAtom(ai); atom != NULL;
793 +          atom = mol->nextAtom(ai)) {
794 +        atom->getAtomType();
795 +      }      
796 +    }    
797 +    */
798 +    return 0;
799    }
800  
801    void SimInfo::setupSimVariables() {
# Line 877 | Line 895 | namespace OpenMD {
895  
896  
897    void SimInfo::prepareTopology() {
880 –    int nExclude, nOneTwo, nOneThree, nOneFour;
898  
899      //calculate mass ratio of cutoff group
900      SimInfo::MoleculeIterator mi;
# Line 926 | Line 943 | namespace OpenMD {
943      
944      //scan topology
945  
929 –    nExclude = excludedInteractions_.getSize();
930 –    nOneTwo = oneTwoInteractions_.getSize();
931 –    nOneThree = oneThreeInteractions_.getSize();
932 –    nOneFour = oneFourInteractions_.getSize();
933 –
946      int* excludeList = excludedInteractions_.getPairList();
947      int* oneTwoList = oneTwoInteractions_.getPairList();
948      int* oneThreeList = oneThreeInteractions_.getPairList();
# Line 1007 | Line 1019 | namespace OpenMD {
1019    
1020    
1021    StuntDouble* SimInfo::getIOIndexToIntegrableObject(int index) {
1022 <    if (index >= IOIndexToIntegrableObject.size()) {
1022 >    if (index >= int(IOIndexToIntegrableObject.size())) {
1023        sprintf(painCave.errMsg,
1024                "SimInfo::getIOIndexToIntegrableObject Error: Integrable Object\n"
1025                "\tindex exceeds number of known objects!\n");
# Line 1025 | Line 1037 | namespace OpenMD {
1037    int SimInfo::getNGlobalConstraints() {
1038      int nGlobalConstraints;
1039   #ifdef IS_MPI
1040 <    MPI_Allreduce(&nConstraints_, &nGlobalConstraints, 1, MPI_INT, MPI_SUM,
1041 <                  MPI_COMM_WORLD);    
1040 >    MPI::COMM_WORLD.Allreduce(&nConstraints_, &nGlobalConstraints, 1,
1041 >                              MPI::INT, MPI::SUM);
1042   #else
1043      nGlobalConstraints =  nConstraints_;
1044   #endif

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