--- trunk/OOPSE/libmdtools/Integrator.hpp	2003/06/24 22:51:57	565
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2003/07/11 22:34:48	594
@@ -11,6 +11,7 @@ const int maxIteration = 300;
 
 const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K
 const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
+const double p_convert = 1.63882576e8; //converts amu*fs^-2*Ang^-1 -> atm
 const int maxIteration = 300;
 const double tol = 1.0e-6;
 
@@ -34,7 +35,7 @@ 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;
@@ -116,13 +117,18 @@ class NPT : public Integrator{
 };
 
 
-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() {};
 
+  virtual void integrateStep( int calcPot, int calcStress ){
+    calcStress = 1;
+    Integrator::integrateStep( calcPot, calcStress );
+  }
+
   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;}
@@ -139,6 +145,7 @@ class NPT : public Integrator{ (protected)
 
   double chi;
   double eta;
+  double NkBT;
 
   // targetTemp, targetPressure, and tauBarostat must be set.  
   // One of qmass or tauThermostat must be set;
@@ -153,4 +160,47 @@ class NPT : public Integrator{ (protected)
 
 };
 
+class NPTf : public Integrator{
+
+public:
+
+  NPTf ( SimInfo *theInfo, ForceFields* the_ff);
+  virtual ~NPTf() {};
+
+  virtual void integrateStep( int calcPot, int calcStress ){
+    calcStress = 1;
+    Integrator::integrateStep( calcPot, calcStress );
+  }
+
+  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[3][3];
+  double NkBT;
+
+  // 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;
+
+};
+
 #endif