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
#	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			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			};