--- trunk/OOPSE/libmdtools/Integrator.hpp	2003/06/20 20:29:36	561
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2003/07/08 21:10:16	576
@@ -92,7 +92,6 @@ class NVT : public Integrator{ (public)
   NVT ( SimInfo *theInfo, ForceFields* the_ff);
   virtual ~NVT() {}
 
-  void setQmass(double q) {qmass = q; have_qmass = 1;}
   void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
   void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
 
@@ -103,31 +102,27 @@ class NVT : public Integrator{ (public)
 
   virtual int readyCheck();
 
-  // zeta is a propagated degree of freedom.
+  // chi is a propagated degree of freedom.
 
-  double zeta;
+  double chi;
 
-  // targetTemp must be set.  One of qmass or tauThermostat must be set;
+  // targetTemp must be set.  tauThermostat must also be set;
 
-  double qmass;
   double targetTemp;
   double tauThermostat;
-
-  double NkBT;
   
-  short int have_tau_thermostat, have_target_temp, have_qmass;
+  short int have_tau_thermostat, have_target_temp;
 
 };
 
 
-class NPT : public Integrator{
+class NPTi : public Integrator{
 
 public:
 
-  NPT ( SimInfo *theInfo, ForceFields* the_ff);
-  virtual ~NPT();
+  NPTi ( SimInfo *theInfo, ForceFields* the_ff);
+  virtual ~NPTi() {};
 
-  void setQmass(double q) {qmass = q; have_qmass = 1;}
   void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
   void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
   void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
@@ -140,24 +135,60 @@ class NPT : public Integrator{ (protected)
 
   virtual int readyCheck();
 
-  Atom** atoms;
+  // chi and eta are the propagated degrees of freedom
 
-  // zeta and epsilonDot are the propagated degrees of freedom.
+  double chi;
+  double eta;
+  double NkBT;
 
-  double zeta;
-  double epsilonDot;
+  // targetTemp, targetPressure, and tauBarostat must be set.  
+  // One of qmass or tauThermostat must be set;
 
+  double targetTemp;
+  double targetPressure;
+  double tauThermostat;
+  double tauBarostat;
+
+  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
+  short int have_target_pressure;
+
+};
+
+class NPTf : public Integrator{
+
+public:
+
+  NPTf ( SimInfo *theInfo, ForceFields* the_ff);
+  virtual ~NPTf() {};
+
+  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
+  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
+  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
+  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
+
+protected:
+
+  virtual void  moveA( void );
+  virtual void moveB( void );
+
+  virtual int readyCheck();
+
+  // chi and eta are the propagated degrees of freedom
+
+  double chi;
+  double eta[9];
+  double NkBT;
+
   // targetTemp, targetPressure, and tauBarostat must be set.  
   // One of qmass or tauThermostat must be set;
 
-  double qmass;
   double targetTemp;
   double targetPressure;
   double tauThermostat;
   double tauBarostat;
 
   short int have_tau_thermostat, have_tau_barostat, have_target_temp;
-  short int have_target_pressure, have_qmass;
+  short int have_target_pressure;
 
 };