--- trunk/OOPSE/libmdtools/Integrator.hpp	2003/10/29 20:41:39	843
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2004/02/03 20:43:08	1010
@@ -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{
@@ -283,10 +288,13 @@ template<typename T> class NPTf : public T{ (protected
   virtual void getVelScaleB( double sc[3], int index );
   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];
 };
 
 
@@ -462,4 +473,22 @@ template<typename T> class ZConstraint : public T { (p
 
 };
 
+class OOPSEMinimizerBase : public RealIntegrator {
+  public:
+
+    OOPSEMinimizerBase ( SimInfo *theInfo, ForceFields* the_ff );
+    virtual ~OOPSEMinimizerBase();
+    
+    double calcGradient(vector<double>& x, vector<double>& grad);
+    void setOptCoor(vector<double>& x);
+    void getOptCoor(vector<double>& x);
+    void output();
+    
+};
+
+template<typename TMinimizer> class OOPSEMinimizer : public OOPSEMinimizerBase, TMinimizer{
+  public:
+    void writeOutput();
+};
+  
 #endif