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:

  SimInfo* entry_plug;

  // 
  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 tauRelax;

};
#endif
Revision:	458
Committed:	Fri Apr 4 19:47:19 2003 UTC (21 years, 3 months ago) by gezelter
File size:	1007 byte(s)
Log Message:	Changes for Extended System
#	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	gezelter	457	void setTauRelax(double tr) {tauRelax = tr;}
18	gezelter	455	void setTargetTemp(double tt) {targetTemp = tt;}
19			void setTargetPressure(double tp) {targetPressure = tp;}
20
21	gezelter	457	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	gezelter	455
25			protected:
26
27	gezelter	458	SimInfo* entry_plug;
28
29			//
30			int nAtoms;
31			int nMols;
32			int nOriented;
33			int ndf;
34
35			Molecule* molecules;
36			Atom** atoms;
37
38	gezelter	457	// zeta and epsilonDot are propagated
39	gezelter	455	double zeta;
40	gezelter	457	double epsilonDot;
41
42			// qmass, tauRelax, targetTemp, and targetPressure are parameters that
43			// must be set
44	gezelter	455	double qmass;
45			double targetTemp;
46			double targetPressure;
47	gezelter	457	double tauRelax;
48	gezelter	455
49			};
50	gezelter	458	#endif