--- trunk/OOPSE/libmdtools/SimSetup.cpp	2004/05/27 00:48:12	1198
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2004/05/27 19:26:42	1204
@@ -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;
   }
 }
@@ -1488,8 +1500,10 @@ void SimSetup::mpiMolDivide(void){
   int i, j, k;
   int localMol, allMol;
   int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
-  int local_rigid;
+  int local_rigid, local_groups;
   vector<int> globalMolIndex;
+  int ncutgroups, atomsingroups, ngroupsinstamp;
+  CutoffGroupStamp* cg;
 
   mpiSim = new mpiSimulation(info);
 
@@ -1509,6 +1523,7 @@ void SimSetup::mpiMolDivide(void){
   local_bends = 0;
   local_torsions = 0;
   local_rigid = 0;
+  local_groups = 0;
   globalAtomCounter = 0;
 
   for (i = 0; i < n_components; i++){
@@ -1519,6 +1534,17 @@ void SimSetup::mpiMolDivide(void){
         local_bends += comp_stamps[i]->getNBends();
         local_torsions += comp_stamps[i]->getNTorsions();
         local_rigid += comp_stamps[i]->getNRigidBodies();
+
+        ncutgroups = comp_stamps[i]->getNCutoffGroups();
+        atomsingroups = 0;
+        for (k=0; k < ncutgroups; k++) {
+          cg = comp_stamps[i]->getCutoffGroup(k);
+          atomsingroups += cg->getNMembers();
+        }
+        ngroupsinstamp = comp_stamps[i]->getNAtoms() - atomsingroups + 
+          ncutgroups;
+        local_groups += ngroupsinstamp;    
+
         localMol++;
       }      
       for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
@@ -1531,9 +1557,8 @@ 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){
     sprintf(painCave.errMsg,
             "SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n"
@@ -1543,6 +1568,16 @@ void SimSetup::mpiMolDivide(void){
     simError();
   }
 
+  info[0].ngroup = mpiSim->getNGroupsLocal();   
+  if (local_groups != info[0].ngroup){
+    sprintf(painCave.errMsg,
+            "SimSetup error: mpiSim's localGroups (%d) and SimSetup's\n"
+            "\tlocalGroups (%d) are not equal.\n",
+            info[0].ngroup, local_groups);
+    painCave.isFatal = 1;
+    simError();
+  }
+  
   info[0].n_bonds = local_bonds;
   info[0].n_bends = local_bends;
   info[0].n_torsions = local_torsions;
@@ -1579,7 +1614,7 @@ 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);