--- trunk/OOPSE/libmdtools/SimInfo.hpp	2003/07/16 02:11:02	621
+++ trunk/OOPSE/libmdtools/SimInfo.hpp	2003/07/16 21:30:56	626
@@ -36,10 +36,8 @@ 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 +68,8 @@ 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; 
@@ -114,9 +112,11 @@ 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 +126,17 @@ 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 wrapVector( double thePos[3] );
 
   void matMul3(double a[3][3], double b[3][3], double out[3][3]);
@@ -138,14 +148,29 @@ class SimInfo{ (public)
   double matDet3(double m[3][3]);
   
 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;
+
 };