--- trunk/mdtools/headers/SimInfo.hpp	2002/09/30 20:35:42	124
+++ trunk/mdtools/headers/SimInfo.hpp	2003/01/27 21:28:19	249
@@ -1,28 +1,18 @@
 #ifndef __SIMINFO_H__
 #define __SIMINFO_H__
 
-#include <cstdlib>
 
+
 #include "Atom.hpp"
 #include "Molecule.hpp"
 #include "AbstractClasses.hpp"
-#ifdef MPI
-#include "mpiSimulation.hpp"
-#endif
+#include "MakeStamps.hpp"
+
 class SimInfo{
 
 public:
 
-  SimInfo(){
-    excludes = NULL;
-    n_constraints = 0;
-    n_oriented = 0;
-    n_dipoles = 0;
-    longRange = NULL;
-    the_integrator = NULL;
-    setTemp = 0;
-    thermalTime = 0.0;
-  }
+  SimInfo();
   ~SimInfo(){}
 
   int n_atoms; // the number of atoms
@@ -48,7 +38,10 @@ class SimInfo{ (public)
   SRI **sr_interactions;// the array of short range force objects
   LRI *longRange;       // the long range force object
 
+  double lrPot; // the potential energy from the long range calculations.
+
   double box_x, box_y, box_z; // the periodic boundry conditions
+  double rList, rCut; // variables for the neighborlist
 
   double dt, run_time;           // the time step and total time
   double sampleTime, statusTime; // the position and energy dump frequencies
@@ -57,15 +50,43 @@ class SimInfo{ (public)
 
   int n_mol;           // n_molecules;
   Molecule* molecules; // the array of molecules
+  
+  int nComponents;           // the number of componentsin the system
+  int* componentsNmol;       // the number of molecules of each component
+  MoleculeStamp** compStamps;// the stamps matching the components
+  LinkedMolStamp* headStamp; // list of stamps used in the simulation
+  
+  
 
   Integrator *the_integrator; // the integrator of the simulation
 
   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 MPI
-  mpiSimulation* mpiSim;
-#endif
+
+
+  // refreshes the sim if things get changed (lode balanceing, volume
+  // adjustment, etc.)
+
+  void refreshSim( void );
+  
+
+  // sets the internal function pointer to fortran.
+
+  void setInternal( void (*fSetup)( int*, double*, double*, double*) ){
+    setFsimulation = fSetup;
+  }
+
+private:
+  
+  // function to wrap the fortran function
+  void wrapMe();
+  
+  // private function to initialize the fortran side of the simulation
+  void (*setFsimulation)(int* nLocal, double *boxSizeArray,
+			 double* rList, double* rCut );
+
+
 };