--- trunk/OOPSE/libmdtools/Integrator.hpp	2003/10/29 20:41:39	843
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2004/03/17 14:22:59	1093
@@ -178,6 +178,8 @@ template<typename T> class NPT : public T{ (protected)
   virtual void getVelScaleB( double sc[3], int index ) = 0;
   virtual void getPosScale(double pos[3], double COM[3],
 			   int index, double sc[3]) = 0;
+
+  virtual void calcVelScale( void ) = 0;
 
   virtual bool chiConverged( void );
   virtual bool etaConverged( void ) = 0;
@@ -256,7 +258,10 @@ template<typename T> class NPTi : public T{ (protected
   virtual void getPosScale(double pos[3], double COM[3],
 			   int index, double sc[3]);
 
+  virtual void calcVelScale( void );
+
   double eta, oldEta, prevEta;
+  double vScale;
 };
 
 template<typename T> class NPTf : public T{
@@ -284,9 +289,12 @@ template<typename T> class NPTf : public T{ (protected
   virtual void getPosScale(double pos[3], double COM[3],
 			   int index, double sc[3]);
 
+  virtual void calcVelScale( void );
+
   double eta[3][3];
   double oldEta[3][3];
   double prevEta[3][3];
+  double vScale[3][3];
 };
 
 template<typename T> class NPTxyz : public T{
@@ -314,9 +322,12 @@ template<typename T> class NPTxyz : public T{ (protect
   virtual void getPosScale(double pos[3], double COM[3],
 			   int index, double sc[3]);
 
+  virtual void calcVelScale( void );
+
   double eta[3][3];
   double oldEta[3][3];
   double prevEta[3][3];
+  double vScale[3][3];
 };
 
 
@@ -407,7 +418,7 @@ template<typename T> class ZConstraint : public T { (p
 
   void zeroOutVel();
   void doZconstraintForce();
-  void doHarmonic();
+  void doHarmonic(vector<double>& resPos);
   bool checkZConsState();
 
   bool haveFixedZMols();
@@ -438,12 +449,19 @@ template<typename T> class ZConstraint : public T { (p
 
   vector<int> indexOfAllZConsMols;     //index of All Z-Constraint Molecuels
 
-  int* indexOfZConsMols;                   //index of local Z-Constraint Molecules
-  double* fz;
-  double* curZPos;
+  vector<int> indexOfZConsMols;                   //index of local Z-Constraint Molecules
+  vector<double> fz;
+  vector<double> curZPos;
 
-
+  bool usingSMD;
+  vector<double> cantPos;
+  vector<double> cantVel;
 
+  double zconsFixTime;  
+  double zconsGap;
+  bool hasZConsGap;
+  vector<double> endFixTime;
+  
   int whichDirection;                           //constraint direction
 
 private:
@@ -456,10 +474,23 @@ template<typename T> class ZConstraint : public T { (p
   double calcMovingMolsCOMVel();
   double calcSysCOMVel();
   double calcTotalForce();
-
+  void updateZPos();
+  void updateCantPos();
+  
   ForceSubtractionPolicy* forcePolicy; //force subtraction policy
   friend class ForceSubtractionPolicy;
 
 };
 
+/*
+//Steered Molecular Dynamics
+ template<typename T> class SMD : public T{
+  public:
+    SMD( SimInfo *theInfo, ForceFields* the_ff);
+    ~SMD();
+  
+   virtual void integrate();
+  virtual void calcForce( int calcPot, int calcStress );   
+};
+*/
 #endif