--- trunk/OOPSE/libmdtools/Integrator.hpp	2003/06/19 22:02:44	559
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2003/07/15 03:27:24	605
@@ -2,6 +2,7 @@
 #define _INTEGRATOR_H_
 
 #include "Atom.hpp"
+#include "Molecule.hpp"
 #include "SRI.hpp"
 #include "AbstractClasses.hpp"
 #include "SimInfo.hpp"
@@ -9,16 +10,21 @@ class Integrator : public BaseIntegrator {
 #include "Thermo.hpp"
 #include "ReadWrite.hpp"
 
+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;
+
 class Integrator : public BaseIntegrator {
 
 public:
-  Integrator( SimInfo &theInfo, ForceFields* the_ff );
+  Integrator( SimInfo *theInfo, ForceFields* the_ff );
   virtual ~Integrator();
   void integrate( void );
 
 
 protected:
-
   
   virtual void integrateStep( int calcPot, int calcStress );
   virtual void preMove( void );
@@ -51,26 +57,13 @@ class Integrator : public BaseIntegrator { (protected)
   
   int* moving; // tells whether we are moving atom i
   int* moved;  // tells whether we have moved atom i
-  double* prePos; // pre constrained positions 
+  double* oldPos; // pre constrained positions 
 
   short isFirst; /*boolean for the first time integrate is called */
   
   double dt;
   double dt2;
-  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;
@@ -79,7 +72,8 @@ class NVE : public Integrator{
 
 class NVE : public Integrator{
 
-  NVE ( void ):
+public:
+  NVE ( SimInfo *theInfo, ForceFields* the_ff ):
     Integrator( theInfo, the_ff ){}
   virtual ~NVE(){}
 
@@ -89,17 +83,211 @@ class NVT : public Integrator{
 
 class NVT : public Integrator{
 
-  NVT ( SimInfo &theInfo, ForceFields* the_ff ) :
-    Integrator( theInfo, the_ff );
-  virtual ~NVT();
+public:
 
+  NVT ( SimInfo *theInfo, ForceFields* the_ff);
+  virtual ~NVT() {}
+
+  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 );
 
-};
+  virtual void moveA( void );
+  virtual void moveB( void );
 
+  virtual int readyCheck();
+
+  // chi is a propagated degree of freedom.
+
+  double chi;
+
+  // targetTemp must be set.  tauThermostat must also be set;
+
+  double targetTemp;
+  double tauThermostat;
   
+  short int have_tau_thermostat, have_target_temp;
 
+};
 
+
+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;}
+  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 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();
+
+  Molecule* myMolecules;
+  Atom** myAtoms;
+
+  // 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:
+
+  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;
+
+};
+
+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();
+
+  Molecule* myMolecules;
+  Atom** myAtoms;
+
+  // 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