--- trunk/OOPSE/libmdtools/Integrator.hpp	2003/07/14 21:28:54	597
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2003/07/22 19:54:52	645
@@ -2,6 +2,7 @@
 #define _INTEGRATOR_H_
 
 #include "Atom.hpp"
+#include "Molecule.hpp"
 #include "SRI.hpp"
 #include "AbstractClasses.hpp"
 #include "SimInfo.hpp"
@@ -15,8 +16,9 @@ class Integrator : public BaseIntegrator {
 const int maxIteration = 300;
 const double tol = 1.0e-6;
 
-class Integrator : public BaseIntegrator {
 
+template<typename T = BaseIntegrator> class Integrator : public T {
+
 public:
   Integrator( SimInfo *theInfo, ForceFields* the_ff );
   virtual ~Integrator();
@@ -35,7 +37,7 @@ class Integrator : public BaseIntegrator { (protected)
   
   void checkConstraints( void );
   void rotate( int axes1, int axes2, double angle, double j[3], 
-	       double A[9] );
+	       double A[3][3] );
 
 
   ForceFields* myFF;
@@ -63,31 +65,25 @@ class Integrator : public BaseIntegrator { (protected)
   double dt;
   double dt2;
 
-  double* pos;
-  double* vel;
-  double* frc;
-  double* trq;
-  double* Amat;
-
   Thermo *tStats;
   StatWriter*  statOut;
   DumpWriter*  dumpOut;
   
 };
 
-class NVE : public Integrator{
+typedef Integrator<BaseIntegrator> RealIntegrator;
 
+template<typename T> class NVE : public T {
+
 public:
   NVE ( SimInfo *theInfo, ForceFields* the_ff ):
-    Integrator( theInfo, the_ff ){}
-  virtual ~NVE(){}
-
-  
-
+    T( theInfo, the_ff ){}
+  virtual ~NVE(){}  
 };
 
-class NVT : public Integrator{
 
+template<typename T> class NVT : public T {
+
 public:
 
   NVT ( SimInfo *theInfo, ForceFields* the_ff);
@@ -117,8 +113,9 @@ class NPTi : public Integrator{
 };
 
 
-class NPTi : public Integrator{
 
+template<typename T> class NPTi : public T{
+
 public:
 
   NPTi ( SimInfo *theInfo, ForceFields* the_ff);
@@ -126,7 +123,7 @@ class NPTi : public Integrator{ (public)
 
   virtual void integrateStep( int calcPot, int calcStress ){
     calcStress = 1;
-    Integrator::integrateStep( calcPot, calcStress );
+    T::integrateStep( calcPot, calcStress );
   }
 
   void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
@@ -160,7 +157,7 @@ class NPTim : public Integrator{
 
 };
 
-class NPTim : public Integrator{
+template<typename T> class NPTim : public T{
 
 public:
 
@@ -169,7 +166,7 @@ class NPTim : public Integrator{ (public)
 
   virtual void integrateStep( int calcPot, int calcStress ){
     calcStress = 1;
-    Integrator::integrateStep( calcPot, calcStress );
+    T::integrateStep( calcPot, calcStress );
   }
 
   void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
@@ -179,11 +176,14 @@ class NPTim : public Integrator{ (public)
 
 protected:
 
-  virtual void  moveA( void );
+  virtual void moveA( void );
   virtual void moveB( void );
 
   virtual int readyCheck();
 
+  Molecule* myMolecules;
+  Atom** myAtoms;
+
   // chi and eta are the propagated degrees of freedom
 
   double chi;
@@ -203,7 +203,7 @@ class NPTf : public Integrator{
 
 };
 
-class NPTf : public Integrator{
+template<typename T> class NPTf : public T{
 
 public:
 
@@ -212,7 +212,7 @@ class NPTf : public Integrator{ (public)
 
   virtual void integrateStep( int calcPot, int calcStress ){
     calcStress = 1;
-    Integrator::integrateStep( calcPot, calcStress );
+    T::integrateStep( calcPot, calcStress );
   }
 
   void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
@@ -246,7 +246,7 @@ class NPTfm : public Integrator{
 
 };
 
-class NPTfm : public Integrator{
+template<typename T> class NPTfm : public T{
 
 public:
 
@@ -255,7 +255,7 @@ class NPTfm : public Integrator{ (public)
 
   virtual void integrateStep( int calcPot, int calcStress ){
     calcStress = 1;
-    Integrator::integrateStep( calcPot, calcStress );
+    T::integrateStep( calcPot, calcStress );
   }
 
   void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
@@ -270,6 +270,9 @@ class NPTfm : public Integrator{ (public)
 
   virtual int readyCheck();
 
+  Molecule* myMolecules;
+  Atom** myAtoms;
+
   // chi and eta are the propagated degrees of freedom
 
   double chi;