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 &info);
  virtual ~ExtendedSystem() {}

  void setQmass(double q) {qmass = q;}
  void setTauRelax(double tr) {tauRelax = tr;}
  void setTargetTemp(double tt) {targetTemp = tt;}
  void setTargetPressure(double tp) {targetPressure = tp;}
  
  void NoseHooverNVT(double dt, double ke);
  void NoseHooverAndersonNPT(double dt, double ke, double p_mol);
  void AffineTransform(double oldBox[3], double newBox[3]);

protected:

  // 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 tauRelax;

};
Revision:	457
Committed:	Fri Apr 4 19:16:11 2003 UTC (21 years, 2 months ago) by gezelter
File size:	872 byte(s)
Log Message:	Fixes for ExtendedSystem
#	Content
1	#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	ExtendedSystem(SimInfo &info);
14	virtual ~ExtendedSystem() {}
15
16	void setQmass(double q) {qmass = q;}
17	void setTauRelax(double tr) {tauRelax = tr;}
18	void setTargetTemp(double tt) {targetTemp = tt;}
19	void setTargetPressure(double tp) {targetPressure = tp;}
20
21	void NoseHooverNVT(double dt, double ke);
22	void NoseHooverAndersonNPT(double dt, double ke, double p_mol);
23	void AffineTransform(double oldBox[3], double newBox[3]);
24
25	protected:
26
27	// zeta and epsilonDot are propagated
28	double zeta;
29	double epsilonDot;
30
31	// qmass, tauRelax, targetTemp, and targetPressure are parameters that
32	// must be set
33	double qmass;
34	double targetTemp;
35	double targetPressure;
36	double tauRelax;
37
38	};