--- trunk/OOPSE/libmdtools/SimInfo.hpp	2003/10/28 22:25:46	836
+++ trunk/OOPSE/libmdtools/SimInfo.hpp	2003/11/06 22:01:37	855
@@ -86,6 +86,8 @@ class SimInfo{ (public)
   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
@@ -138,8 +140,12 @@ class SimInfo{ (public)
   void scaleBox( double scale );
   
   void setRcut( double theRcut );
+  void setDefaultRcut( double theRcut );
   void setEcr( double theEcr );
+  void setDefaultEcr( double theEcr );
   void setEcr( double theEcr, double theEst );
+  void setDefaultEcr( double theEcr, double theEst );
+  void checkCutOffs( void );
 
   double getRcut( void )  { return rCut; }
   double getRlist( void ) { return rList; }
@@ -194,12 +200,14 @@ 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;