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_tensor[9]);
  void ConstantStress(double dt, double ke, double p_tensor[9]);
  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;
  double epsilonDotX;
  double epsilonDotY;
  double epsilonDotZ;

  // 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:	488
Committed:	Thu Apr 10 16:35:31 2003 UTC (21 years, 3 months ago) by gezelter
File size:	1515 byte(s)
Log Message:	Working on ConstantStress
#	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	gezelter	483	void NoseHooverAndersonNPT(double dt, double ke, double p_tensor[9]);
24	gezelter	488	void ConstantStress(double dt, double ke, double p_tensor[9]);
25	gezelter	457	void AffineTransform(double oldBox[3], double newBox[3]);
26	gezelter	455
27			protected:
28
29	gezelter	458	SimInfo* entry_plug;
30
31	gezelter	481	short int NVTready();
32			short int NPTready();
33
34	gezelter	458	//
35			int nAtoms;
36			int nMols;
37			int nOriented;
38			int ndf;
39
40			Molecule* molecules;
41			Atom** atoms;
42
43	gezelter	457	// zeta and epsilonDot are propagated
44	gezelter	455	double zeta;
45	gezelter	457	double epsilonDot;
46	gezelter	488	double epsilonDotX;
47			double epsilonDotY;
48			double epsilonDotZ;
49	gezelter	457
50			// qmass, tauRelax, targetTemp, and targetPressure are parameters that
51			// must be set
52	gezelter	455	double qmass;
53			double targetTemp;
54			double targetPressure;
55	gezelter	481	double tauThermostat;
56			double tauBarostat;
57	gezelter	455
58	gezelter	481	short int have_tau_thermostat, have_tau_barostat, have_target_temp;
59			short int have_target_pressure, have_qmass;
60
61	gezelter	455	};
62	gezelter	458	#endif