--- trunk/OOPSE/libmdtools/SimInfo.cpp 2004/05/12 14:30:12 1163 +++ trunk/OOPSE/libmdtools/SimInfo.cpp 2004/05/12 16:38:45 1167 @@ -453,8 +453,8 @@ void SimInfo::refreshSim(){ getFortranGroupArray(this, mfact, ngroup, groupList, groupStart); //it may not be a good idea to pass the address of first element in vector - //since c++ standard does not require vector to be stored continously in meomory - //Most of the compilers will organize the memory of vector continously + //since c++ standard does not require vector to be stored continuously in meomory + //Most of the compilers will organize the memory of vector continuously setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, &nGlobalExcludes, globalExcludes, molMembershipArray, &mfact[0], &ngroup, &groupList[0], &groupStart[0], &isError); @@ -591,29 +591,6 @@ void getFortranGroupArray(SimInfo* info, vectormolecules; numMol = info->n_mol; for(int i = 0; i < numMol; i++){ - numAtom = myMols[i].getNAtoms(); - myAtoms = myMols[i].getMyAtoms(); - - - for(int j = 0; j < numAtom; j++){ - - -#ifdef IS_MPI - atomIndex = myAtoms[j]->getGlobalIndex(); -#else - atomIndex = myAtoms[j]->getIndex(); -#endif - - if(myMols[i].belongToCutoffGroup(atomIndex)) - continue; - else{ - // this is a fraction of the cutoff group's mass, not the mass itself! - mfact.push_back(1.0); - groupList.push_back(myAtoms[j]->getIndex() + 1); - groupStart.push_back(curIndex++); - } - } - numCutoffGroups = myMols[i].getNCutoffGroups(); for(myCutoffGroup =myMols[i].beginCutoffGroup(iterCutoff); myCutoffGroup != NULL; myCutoffGroup =myMols[i].nextCutoffGroup(iterCutoff)){