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 setTargetTemp(double tt) {targetTemp = tt;}
  void setTargetPressure(double tp) {targetPressure = tp;}
  
  void NoseHooverNVT(double dt);
  void NoseHooverAndersonNPT(double dt);
  void AffineTransform(double scale);

protected:

  double zeta;
  double qmass;
  double targetTemp;
  double targetPressure;
  double epsilonScale;
  double epsilonDot;

};
Revision:	455
Committed:	Fri Apr 4 01:57:45 2003 UTC (21 years, 3 months ago) by gezelter
File size:	640 byte(s)
Log Message:	Added extended system header
#	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 setTargetTemp(double tt) {targetTemp = tt;}
18	void setTargetPressure(double tp) {targetPressure = tp;}
19
20	void NoseHooverNVT(double dt);
21	void NoseHooverAndersonNPT(double dt);
22	void AffineTransform(double scale);
23
24	protected:
25
26	double zeta;
27	double qmass;
28	double targetTemp;
29	double targetPressure;
30	double epsilonScale;
31	double epsilonDot;
32
33	};