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

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 594 by mmeineke, Fri Jul 11 22:34:48 2003 UTC vs.
Revision 604 by gezelter, Tue Jul 15 03:08:00 2003 UTC

+#define _INTEGRATOR_H_
+#include "Atom.hpp"
-+
+#include "Molecule.hpp"
+#include "SRI.hpp"
+#include "AbstractClasses.hpp"
+#include "SimInfo.hpp"
+  double dt;
+  double dt2;
-–
+  double* pos;
-–
+  double* vel;
-–
+  double* frc;
-–
+  double* trq;
-–
+  double* Amat;
-–
+  Thermo *tStats;
+  StatWriter*  statOut;
+  DumpWriter*  dumpOut;
+};
-+
+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:
+};
-+
+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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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents): Revision 594 by mmeineke, Fri Jul 11 22:34:48 2003 UTC vs. Revision 604 by gezelter, Tue Jul 15 03:08:00 2003 UTC

Diff Legend

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 594 by mmeineke, Fri Jul 11 22:34:48 2003 UTC vs.
Revision 604 by gezelter, Tue Jul 15 03:08:00 2003 UTC