--- trunk/OOPSE/libmdtools/Integrator.hpp	2003/07/08 21:10:16	576
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2003/07/14 21:28:54	597
@@ -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;
 
@@ -123,6 +124,11 @@ class NPTi : public Integrator{ (public)
   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;}
@@ -154,6 +160,49 @@ class NPTf : public Integrator{
 
 };
 
+class NPTim : public Integrator{
+
+public:
+
+  NPTim ( SimInfo *theInfo, ForceFields* the_ff);
+  virtual ~NPTim() {};
+
+  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;
+  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;
+
+};
+
 class NPTf : public Integrator{
 
 public:
@@ -161,6 +210,11 @@ 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;}
@@ -176,7 +230,7 @@ class NPTf : public Integrator{ (public)
   // chi and eta are the propagated degrees of freedom
 
   double chi;
-  double eta[9];
+  double eta[3][3];
   double NkBT;
 
   // targetTemp, targetPressure, and tauBarostat must be set.  
@@ -192,4 +246,47 @@ class NPTf : public Integrator{ (public)
 
 };
 
+class NPTfm : public Integrator{
+
+public:
+
+  NPTfm ( SimInfo *theInfo, ForceFields* the_ff);
+  virtual ~NPTfm() {};
+
+  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