--- trunk/OOPSE/libmdtools/Integrator.hpp	2003/06/19 22:02:44	559
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2003/06/20 16:49:33	560
@@ -18,7 +18,6 @@ class Integrator : public BaseIntegrator { (protected)
 
 
 protected:
-
   
   virtual void integrateStep( int calcPot, int calcStress );
   virtual void preMove( void );
@@ -57,20 +56,18 @@ class Integrator : public BaseIntegrator { (protected)
   
   double dt;
   double dt2;
-  const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
 
+  const double kB = 8.31451e-7;     // boltzmann constant in amu*Ang^2*fs^-2/K
+  const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
   const int maxIteration = 300;
   const double tol = 1.0e-6;
-
   
   double* pos;
   double* vel;
   double* frc;
   double* trq;
   double* Amat;
-  
 
-
   Thermo *tStats;
   StatWriter*  statOut;
   DumpWriter*  dumpOut;
@@ -89,17 +86,80 @@ class NVT : public Integrator{
 
 class NVT : public Integrator{
 
-  NVT ( SimInfo &theInfo, ForceFields* the_ff ) :
+public:
+
+  NVT ( SimInfo &theInfo, ForceFields* the_ff) :
     Integrator( theInfo, 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;}
+
 protected:
+
   virtual moveA( void );
   virtual moveB( void );
 
+  int readyCheck();
+
+  Atom** atoms;
+
+  // zeta is a propagated degree of freedom.
+
+  double zeta;
+
+  // targetTemp must be set.  One of qmass or tauThermostat must be set;
+
+  double qmass;
+  double targetTemp;
+  double tauThermostat;
+
+  short int have_tau_thermostat, have_target_temp, have_qmass;
+
 };
 
-  
 
+class NPT : public Integrator{
 
+public:
+
+  NPT ( SimInfo &theInfo, ForceFields* the_ff) :
+    Integrator( theInfo, the_ff );
+  virtual ~NPT();
+
+  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;}
+  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
+
+protected:
+
+  virtual moveA( void );
+  virtual moveB( void );
+
+  int readyCheck();
+
+  Atom** atoms;
+
+  // zeta and epsilonDot are the propagated degrees of freedom.
+
+  double zeta;
+  double epsilonDot;
+
+  // 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;
+
+};
+
 #endif