[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/Integrator.hpp

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 565 by gezelter, Tue Jun 24 22:51:57 2003 UTC vs.
Revision 597 by mmeineke, Mon Jul 14 21:28:54 2003 UTC

+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 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;}
+  double chi;
+  double eta;
-+
+  double NkBT;
+  // targetTemp, targetPressure, and tauBarostat must be set.
+  // One of qmass or tauThermostat must be set;
+};
-+
+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:
-+
-+
+  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();
-+
-+
+  // 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

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+Removed lines
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents): Revision 565 by gezelter, Tue Jun 24 22:51:57 2003 UTC vs. Revision 597 by mmeineke, Mon Jul 14 21:28:54 2003 UTC

Diff Legend

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 565 by gezelter, Tue Jun 24 22:51:57 2003 UTC vs.
Revision 597 by mmeineke, Mon Jul 14 21:28:54 2003 UTC