--- trunk/OOPSE/libmdtools/SimInfo.hpp	2003/10/28 22:25:46	836
+++ trunk/OOPSE/libmdtools/SimInfo.hpp	2004/01/13 23:01:43	941
@@ -81,11 +81,14 @@ class SimInfo{ (public)
   int usePBC; // whether we use periodic boundry conditions.
   int useLJ; 
   int useSticky;
-  int useDipole;
+  int useCharges;
+  int useDipoles;
   int useReactionField;
   int useGB;
   int useEAM;
   
+  bool useInitXSstate;
+  double orthoTolerance;
 
   double dt, run_time;           // the time step and total time
   double sampleTime, statusTime; // the position and energy dump frequencies
@@ -137,9 +140,10 @@ class SimInfo{ (public)
   void getBoxM( double theBox[3][3] );
   void scaleBox( double scale );
   
-  void setRcut( double theRcut );
-  void setEcr( double theEcr );
-  void setEcr( double theEcr, double theEst );
+  void setDefaultRcut( double theRcut );
+  void setDefaultEcr( double theEcr );
+  void setDefaultEcr( double theEcr, double theEst );
+  void checkCutOffs( void );
 
   double getRcut( void )  { return rCut; }
   double getRlist( void ) { return rList; }
@@ -180,12 +184,8 @@ class SimInfo{ (public)
 
   SimState* myConfiguration;
 
-  double origRcut, origEcr;
-  int boxIsInit, haveOrigRcut, haveOrigEcr;
+  int boxIsInit, haveRcut, haveEcr;
 
-  double oldEcr;
-  double oldRcut;
-
   double rList, rCut; // variables for the neighborlist
   double ecr;             // the electrostatic cutoff radius
   double est;             // the electrostatic skin thickness
@@ -194,12 +194,14 @@ class SimInfo{ (public)
   double distXY;
   double distYZ;
   double distZX;
+
+
   
   void calcHmatInv( void );
   void calcBoxL();
   double calcMaxCutOff();
-  void checkCutOffs( void );
 
+
   // private function to initialize the fortran side of the simulation
   setFortranSim_TD setFsimulation;