--- trunk/OOPSE/libmdtools/SimInfo.cpp 2004/05/11 21:14:26 1158 +++ trunk/OOPSE/libmdtools/SimInfo.cpp 2004/05/12 15:02:03 1164 @@ -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); @@ -607,7 +607,8 @@ void getFortranGroupArray(SimInfo* info, vectorgetMass()); + // 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++); }