--- trunk/OOPSE/libmdtools/SimInfo.cpp	2003/04/05 03:39:25	463
+++ trunk/OOPSE/libmdtools/SimInfo.cpp	2003/04/11 15:16:59	490
@@ -9,6 +9,10 @@
 
 #include "fortranWrappers.hpp"
 
+#ifdef IS_MPI
+#include "mpiSimulation.hpp"
+#endif
+
 SimInfo* currentInfo;
 
 SimInfo::SimInfo(){
@@ -128,7 +132,12 @@ void SimInfo::refreshSim(){
 
   simtype fInfo;
   int isError;
+  int n_global;
   int* excl;
+  
+  fInfo.rrf = 0.0;
+  fInfo.rt = 0.0;
+  fInfo.dielect = 0.0;
 
   fInfo.box[0] = box_x;
   fInfo.box[1] = box_y;
@@ -136,10 +145,13 @@ void SimInfo::refreshSim(){
 
   fInfo.rlist = rList;
   fInfo.rcut = rCut;
-  fInfo.rrf = ecr;
-  fInfo.rt = ecr - est;
-  fInfo.dielect = dielectric;
 
+  if( useDipole ){
+    fInfo.rrf = ecr;
+    fInfo.rt = ecr - est;
+    if( useReactionField )fInfo.dielect = dielectric;
+  }
+
   fInfo.SIM_uses_PBC = usePBC;
   //fInfo.SIM_uses_LJ = 0;
   fInfo.SIM_uses_LJ = useLJ;
@@ -154,20 +166,18 @@ void SimInfo::refreshSim(){
 
   excl = Exclude::getArray();
 
+#ifdef IS_MPI
+  n_global = mpiSim->getTotAtoms();
+#else
+  n_global = n_atoms;
+#endif
+
   isError = 0;
 
-//   fInfo;
-//   n_atoms; 
-//   identArray;
-//   n_exclude;
-//   excludes;
-//   nGlobalExcludes;
-//   globalExcludes;
-//   isError;
+  setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, 
+		  &nGlobalExcludes, globalExcludes, molMembershipArray, 
+                  &isError );
 
-  setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, 
-		  &nGlobalExcludes, globalExcludes, &isError );
-
   if( isError ){
 
     sprintf( painCave.errMsg,
@@ -182,8 +192,8 @@ void SimInfo::refreshSim(){
   MPIcheckPoint();
 #endif // is_mpi
 
-  ndf = this->getNDF();
-  ndfRaw = this->getNDFraw();
+  this->ndf = this->getNDF();
+  this->ndfRaw = this->getNDFraw();
 
 }