--- trunk/OOPSE/libmdtools/SimSetup.hpp 2004/04/12 20:32:20 1097 +++ trunk/OOPSE/libmdtools/SimSetup.hpp 2004/04/14 15:37:41 1108 @@ -70,7 +70,8 @@ class SimSetup{ (private) bool initSuspend; int n_components; - int globalAtomIndex; + int globalAtomCounter; + int globalMolCounter; char force_field[100]; char ensemble[100]; @@ -95,10 +96,7 @@ class SimSetup{ (private) int current_comp; int current_atom_ndx; -#ifdef IS_MPI - int* globalIndex; -#endif //is_mpi - + vector globalAtomIndex; void setupZConstraint(SimInfo& theInfo); //setup parameters for zconstraint method };