--- trunk/OOPSE/libmdtools/SimSetup.cpp	2004/05/27 00:48:12	1198
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2004/05/27 18:59:17	1203
@@ -1450,21 +1450,33 @@ void SimSetup::calcSysValues(void){
 }
 
 void SimSetup::calcSysValues(void){
-  int i;
+  int i, j;
+  int ncutgroups, atomsingroups, ngroupsinstamp;
 
   int* molMembershipArray;
+  CutoffGroupStamp* cg;
 
   tot_atoms = 0;
   tot_bonds = 0;
   tot_bends = 0;
   tot_torsions = 0;
   tot_rigid = 0;
+  tot_groups = 0;
   for (i = 0; i < n_components; i++){
     tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
     tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
     tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
     tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
     tot_rigid += components_nmol[i] * comp_stamps[i]->getNRigidBodies();
+
+    ncutgroups = comp_stamps[i]->getNCutoffGroups();
+    atomsingroups = 0;
+    for (j=0; j < ncutgroups; j++) {
+      cg = comp_stamps[i]->getCutoffGroup(j);
+      atomsingroups += cg->getNMembers();
+    }
+    ngroupsinstamp = comp_stamps[i]->getNAtoms() - atomsingroups + ncutgroups;
+    tot_groups += components_nmol[i] * ngroupsinstamp;    
   }
   
   tot_SRI = tot_bonds + tot_bends + tot_torsions;
@@ -1477,7 +1489,7 @@ void SimSetup::calcSysValues(void){
     info[i].n_torsions = tot_torsions;
     info[i].n_SRI = tot_SRI;
     info[i].n_mol = tot_nmol;
-
+    info[i].ngroup = tot_groups;
     info[i].molMembershipArray = molMembershipArray;
   }
 }
@@ -1531,7 +1543,7 @@ void SimSetup::mpiMolDivide(void){
   }
   local_SRI = local_bonds + local_bends + local_torsions;
 
-  info[0].n_atoms = mpiSim->getLocalNatoms();  
+  info[0].n_atoms = mpiSim->getNAtomsLocal();  
   
 
   if (local_atoms != info[0].n_atoms){
@@ -1579,7 +1591,7 @@ void SimSetup::makeSysArrays(void){
 
 
     molIndex = 0;
-    for (i = 0; i < mpiSim->getTotNmol(); i++){
+    for (i = 0; i < mpiSim->getNMolGlobal(); i++){
       if (mol2proc[i] == worldRank){
         the_molecules[molIndex].setStampID(molCompType[i]);
         the_molecules[molIndex].setMyIndex(molIndex);