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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 1198 by tim, Thu May 27 00:48:12 2004 UTC vs.
Revision 1212 by chrisfen, Tue Jun 1 17:15:43 2004 UTC

# Line 62 | Line 62 | SimInfo::SimInfo(){
62    useReactionField = 0;
63    useGB = 0;
64    useEAM = 0;
65 <  useThermInt = 0;
65 >  useSolidThermInt = 0;
66 >  useLiquidThermInt = 0;
67  
68    haveCutoffGroups = false;
69  
# Line 445 | Line 446 | void SimInfo::refreshSim(){
446    excl = excludes->getFortranArray();
447    
448   #ifdef IS_MPI
449 <  n_global = mpiSim->getTotAtoms();
449 >  n_global = mpiSim->getNAtomsGlobal();
450   #else
451    n_global = n_atoms;
452   #endif
# Line 601 | Line 602 | void getFortranGroupArray(SimInfo* info, vector<double
602        for(cutoffAtom = myCutoffGroup->beginAtom(iterAtom); cutoffAtom != NULL;
603                                             cutoffAtom = myCutoffGroup->nextAtom(iterAtom)){
604          mfact.push_back(cutoffAtom->getMass()/totalMass);
605 + #ifdef IS_MPI        
606 +        groupList.push_back(cutoffAtom->getGlobalIndex() + 1);
607 + #else
608          groupList.push_back(cutoffAtom->getIndex() + 1);
609 + #endif
610        }  
611                                
612        groupStart.push_back(curIndex);
# Line 613 | Line 618 | void getFortranGroupArray(SimInfo* info, vector<double
618  
619  
620    //The last cutoff group need more element to indicate the end of the cutoff
621 <  groupStart.push_back(curIndex);
617 <  ngroup = groupStart.size() - 1;
621 >  ngroup = groupStart.size();
622   }

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