--- trunk/OOPSE/libmdtools/SimInfo.hpp	2003/07/16 02:11:02	621
+++ trunk/OOPSE/libmdtools/SimInfo.hpp	2003/07/31 15:35:07	658
@@ -1,8 +1,10 @@
 #ifndef __SIMINFO_H__
 #define __SIMINFO_H__
 
+#include <map>
+#include <string>
+#include <vector>
 
-
 #include "Atom.hpp"
 #include "Molecule.hpp"
 #include "AbstractClasses.hpp"
@@ -11,6 +13,7 @@
 #define __C
 #include "fSimulation.h"
 #include "fortranWrapDefines.hpp"
+#include "GenericData.hpp"
 
 
 
@@ -36,10 +39,8 @@ class SimInfo{ (public)
   unsigned int setTemp;   // boolean to set the temperature at each sampleTime
 
   unsigned int n_dipoles; // number of dipoles
-  double ecr;             // the electrostatic cutoff radius
-  double est;             // the electrostatic skin thickness
-  double dielectric;      // the dielectric of the medium for reaction field
 
+
   int n_exclude;  // the # of pairs excluded from long range forces
   Exclude** excludes;       // the pairs themselves
 
@@ -70,8 +71,8 @@ class SimInfo{ (public)
   int orthoRhombic;
   
 
+  double dielectric;      // the dielectric of the medium for reaction field
 
-  double rList, rCut; // variables for the neighborlist
   
   int usePBC; // whether we use periodic boundry conditions.
   int useLJ; 
@@ -86,6 +87,7 @@ class SimInfo{ (public)
   double sampleTime, statusTime; // the position and energy dump frequencies
   double target_temp;            // the target temperature of the system
   double thermalTime;            // the temp kick interval
+  double currentTime;            // Used primarily for correlation Functions
 
   int n_mol;           // n_molecules;
   Molecule* molecules; // the array of molecules
@@ -114,9 +116,11 @@ class SimInfo{ (public)
   // sets the internal function pointer to fortran.
 
   void setInternal( void (*fSetup) setFortranSimList, 
-		    void (*fBox) setFortranBoxList ){
+		    void (*fBox) setFortranBoxList, 
+		    void (*fCut) notifyFortranCutOffList ){
     setFsimulation = fSetup;
     setFortranBoxSize = fBox;
+    notifyFortranCutOffs = fCut;
   }
 
   int getNDF();
@@ -126,7 +130,21 @@ class SimInfo{ (public)
   void setBoxM( double newBox[3][3] );
   void getBoxM( double theBox[3][3] );
   void scaleBox( double scale );
+  
+  void setRcut( double theRcut );
+  void setEcr( double theEcr );
+  void setEcr( double theEcr, double theEst );
 
+  double getRcut( void )  { return rCut; }
+  double getRlist( void ) { return rList; }
+  double getEcr( void )   { return ecr; }
+  double getEst( void )   { return est; }
+
+  void setTime( double theTime ) { currentTime = theTime; }
+  void incrTime( double dt ) { currentTime += dt; }
+  void decrTime( double dt ) { currentTime -= dt; }
+  double getTime( void ) { return currentTime; }
+
   void wrapVector( double thePos[3] );
 
   void matMul3(double a[3][3], double b[3][3], double out[3][3]);
@@ -137,15 +155,38 @@ class SimInfo{ (public)
   void printMat9(double A[9]);
   double matDet3(double m[3][3]);
   
+  
+  void addProperty(GenericData* prop); 
+  GenericData* getProperty(const string& propName);
+  vector<GenericData*> getProperties();       
+  
 private:
+
+  double origRcut, origEcr;
+  int boxIsInit, haveOrigRcut, haveOrigEcr;
+
+  double oldEcr;
+  double oldRcut;
+
+  double rList, rCut; // variables for the neighborlist
+  double ecr;             // the electrostatic cutoff radius
+  double est;             // the electrostatic skin thickness
+  double maxCutoff;
   
   void calcHmatInv( void );
   void calcBoxL();
+  void checkCutOffs( void );
 
   // private function to initialize the fortran side of the simulation
   void (*setFsimulation) setFortranSimList;
 
   void (*setFortranBoxSize) setFortranBoxList;
+  
+  void (*notifyFortranCutOffs) notifyFortranCutOffList;
+  
+  //Addtional Properties of SimInfo
+  map<string, GenericData*> properties;
+
 };