--- trunk/mdtools/headers/SimInfo.hpp	2002/07/09 18:40:59	11
+++ trunk/mdtools/headers/SimInfo.hpp	2002/10/09 22:29:40	131
@@ -6,14 +6,17 @@
 #include "Atom.hpp"
 #include "Molecule.hpp"
 #include "AbstractClasses.hpp"
+#ifdef IS_MPI
+#include "mpiSimulation.hpp"
 
+#endif
 class SimInfo{
 
 public:
-  
-  SimInfo(){ 
-    excludes = NULL; 
-    n_constraints = 0; 
+
+  SimInfo(){
+    excludes = NULL;
+    n_constraints = 0;
     n_oriented = 0;
     n_dipoles = 0;
     longRange = NULL;
@@ -23,7 +26,7 @@ class SimInfo{ (public)
   }
   ~SimInfo(){}
 
-  unsigned int n_atoms; // the number of atoms 
+  int n_atoms; // the number of atoms
   Atom **atoms; // the array of atom objects
 
   unsigned int n_bonds;    // number of bends
@@ -36,23 +39,23 @@ class SimInfo{ (public)
   unsigned int n_dipoles; // number of dipoles
   double rRF;             // the reaction field cut off radius
   double dielectric;      // the dielectric of the medium for reaction field
-  
+
   unsigned int n_exclude;  // the number of pairs excluded from LJ and VDW
   ex_pair *excludes;       // the pairs themselves
-  
+
   int n_constraints; // the number of constraints on the system
 
   unsigned int n_SRI;   // the number of short range interactions
-  SRI **sr_interactions;// the array of short range force objects 
+  SRI **sr_interactions;// the array of short range force objects
   LRI *longRange;       // the long range force object
 
   double box_x, box_y, box_z; // the periodic boundry conditions
-  
-  double dt, run_time;           // the time step and total time 
+
+  double dt, run_time;           // the time step and total time
   double sampleTime, statusTime; // the position and energy dump frequencies
   double target_temp;            // the target temperature of the system
   double thermalTime;            // the temp kick interval
-  
+
   int n_mol;           // n_molecules;
   Molecule* molecules; // the array of molecules
 
@@ -61,8 +64,11 @@ class SimInfo{ (public)
   char finalName[300];  // the name of the eor file to be written
   char sampleName[300]; // the name of the dump file to be written
   char statusName[300]; // the name of the stat file to be written
+#ifdef IS_MPI
+  mpiSimulation* mpiSim;
+#endif
 };
-  
 
 
+
 #endif