OOPSE/libmdtools/ExtendedSystem.hpp

#ifndef _EXTENDEDSYSTEM_H_
#define _EXTENDEDSYSTEM_H_

#include <math.h>

#include "Atom.hpp"
#include "Molecule.hpp"
#include "SimInfo.hpp"

class ExtendedSystem{
public:

  ExtendedSystem(SimInfo* the_entry_plug);
  virtual ~ExtendedSystem() {}

  void setQmass(double q) {qmass = q; have_qmass = 1;}
  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
  void setTauBarostat(double tt) {tauBarostat = tt; have_tau_barostat = 1;}
  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
  void setTargetPressure(double tp) {targetPressure=tp;have_target_pressure=1;}
  
  void NoseHooverNVT(double dt, double ke);
  void NoseHooverAndersonNPT(double dt, double ke, double p_mol);
  void AffineTransform(double oldBox[3], double newBox[3]);

protected:

  SimInfo* entry_plug;

  short int NVTready();
  short int NPTready();

  // 
  int nAtoms;
  int nMols;
  int nOriented;
  int ndf;
  
  Molecule* molecules;
  Atom** atoms;

  // zeta and epsilonDot are propagated
  double zeta;
  double epsilonDot;

  // qmass, tauRelax, targetTemp, and targetPressure are parameters that
  // 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
Revision:	481
Committed:	Tue Apr 8 21:35:49 2003 UTC (22 years, 7 months ago) by gezelter
File size:	1378 byte(s)
Log Message:	Fixes for NPT / NVT
#	User	Rev	Content
1	gezelter	455	#ifndef _EXTENDEDSYSTEM_H_
2			#define _EXTENDEDSYSTEM_H_
3
4			#include <math.h>
5
6			#include "Atom.hpp"
7			#include "Molecule.hpp"
8			#include "SimInfo.hpp"
9
10			class ExtendedSystem{
11			public:
12
13	gezelter	466	ExtendedSystem(SimInfo* the_entry_plug);
14	gezelter	455	virtual ~ExtendedSystem() {}
15
16	gezelter	481	void setQmass(double q) {qmass = q; have_qmass = 1;}
17			void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
18			void setTauBarostat(double tt) {tauBarostat = tt; have_tau_barostat = 1;}
19			void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
20			void setTargetPressure(double tp) {targetPressure=tp;have_target_pressure=1;}
21	gezelter	455
22	gezelter	457	void NoseHooverNVT(double dt, double ke);
23			void NoseHooverAndersonNPT(double dt, double ke, double p_mol);
24			void AffineTransform(double oldBox[3], double newBox[3]);
25	gezelter	455
26			protected:
27
28	gezelter	458	SimInfo* entry_plug;
29
30	gezelter	481	short int NVTready();
31			short int NPTready();
32
33	gezelter	458	//
34			int nAtoms;
35			int nMols;
36			int nOriented;
37			int ndf;
38
39			Molecule* molecules;
40			Atom** atoms;
41
42	gezelter	457	// zeta and epsilonDot are propagated
43	gezelter	455	double zeta;
44	gezelter	457	double epsilonDot;
45
46			// qmass, tauRelax, targetTemp, and targetPressure are parameters that
47			// must be set
48	gezelter	455	double qmass;
49			double targetTemp;
50			double targetPressure;
51	gezelter	481	double tauThermostat;
52			double tauBarostat;
53	gezelter	455
54	gezelter	481	short int have_tau_thermostat, have_tau_barostat, have_target_temp;
55			short int have_target_pressure, have_qmass;
56
57	gezelter	455	};
58	gezelter	458	#endif