--- trunk/OOPSE/libmdtools/Integrator.hpp	2003/05/30 21:31:48	542
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2003/06/19 22:02:44	559
@@ -12,8 +12,8 @@ class Integrator : public BaseIntegrator { (public)
 class Integrator : public BaseIntegrator {
 
 public:
-  Symplectic( SimInfo &theInfo, ForceFields* the_ff );
-  virtual ~Symplectic();
+  Integrator( SimInfo &theInfo, ForceFields* the_ff );
+  virtual ~Integrator();
   void integrate( void );
 
 
@@ -21,12 +21,13 @@ class Integrator : public BaseIntegrator { (public)
 
   
   virtual void integrateStep( int calcPot, int calcStress );
+  virtual void preMove( void );
   virtual void moveA( void );
   virtual void moveB( void );
   virtual void constrainA( void );
   virtual void constrainB( void );
+  virtual int  readyCheck( void ) { return 1; }
   
-  
   void checkConstraints( void );
   void rotate( int axes1, int axes2, double angle, double j[3], 
 	       double A[3][3] );
@@ -36,22 +37,31 @@ class Integrator : public BaseIntegrator { (public)
 
   SimInfo *info; // all the info we'll ever need
   int nAtoms;  /* the number of atoms */
+  int oldAtoms;
   Atom **atoms; /* array of atom pointers */
   Molecule* molecules;
   int nMols;
 
-  int isConstrained; /*boolean to know whether the systems contains
-		       constraints. */
-  int nConstrained; /*counter for number of constraints */
-  int *constrainedI; /* the i of a constraint pair */
-  int *constrainedJ; /* the j of a constraint pair */
-  double *constrainedDsqr; /* the square of the constraint distance */
+  int isConstrained; // boolean to know whether the systems contains
+		     // constraints.
+  int nConstrained;  // counter for number of constraints 
+  int *constrainedA; // the i of a constraint pair 
+  int *constrainedB; // the j of a constraint pair 
+  double *constrainedDsqr; // the square of the constraint distance 
+  
+  int* moving; // tells whether we are moving atom i
+  int* moved;  // tells whether we have moved atom i
+  double* prePos; // pre constrained positions 
+
   short isFirst; /*boolean for the first time integrate is called */
   
   double dt;
   double dt2;
   const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
 
+  const int maxIteration = 300;
+  const double tol = 1.0e-6;
+
   
   double* pos;
   double* vel;
@@ -67,10 +77,20 @@ class Integrator : public BaseIntegrator { (public)
   
 };
 
+class NVE : public Integrator{
 
+  NVE ( void ):
+    Integrator( theInfo, the_ff ){}
+  virtual ~NVE(){}
+
+  
+
+};
+
 class NVT : public Integrator{
 
-  NVT ( void );
+  NVT ( SimInfo &theInfo, ForceFields* the_ff ) :
+    Integrator( theInfo, the_ff );
   virtual ~NVT();
 
 protected: