OOPSE/libmdtools/AbstractClasses.hpp

#ifndef _ABSTRACT_CLASSES_H_
#define _ABSTRACT_CLASSES_H_

#include "Atom.hpp"
#ifdef IS_MPI

#include "mpi.h"
#endif
class Constraint{

public: 
  Constraint(){}
  ~Constraint(){}
  
  int    get_a()             {return a;}
  void   set_a(int index)    {a = index;}
  int    get_b()             {return b;}
  void   set_b(int index)    {b = index;}
  double get_dsqr()          {return dsqr;}
  void   set_dsqr(double ds) {dsqr = ds;}

private:
  int a; /* index of constrained atom a */
  int b; /* index of constrained atom b */
  double dsqr; /* the square of the constraint distance */
};

class SRI{

public:
  SRI(){ c_potential_E = 0.0; }
  virtual ~SRI() {}

  virtual void calc_forces() = 0;

  double get_potential(){ return c_potential_E; }
  virtual int is_constrained() = 0;
  virtual Constraint *get_constraint() = 0;
  virtual void constrain(double bond_distance) = 0;

  virtual void printMe( void ) = 0;

protected:
  double c_potential_E;
};


class BaseIntegrator{
  
public:
  BaseIntegrator(){}
  virtual ~BaseIntegrator(){}
  
  virtual void integrate( void ) = 0;
};


#endif
Revision:	540
Committed:	Fri May 30 19:07:45 2003 UTC (21 years, 1 month ago) by mmeineke
File size:	1100 byte(s)
Log Message:	changed how NVT is now derived from Integrator
#	Content
1	#ifndef _ABSTRACT_CLASSES_H_
2	#define _ABSTRACT_CLASSES_H_
3
4	#include "Atom.hpp"
5	#ifdef IS_MPI
6
7	#include "mpi.h"
8	#endif
9	class Constraint{
10
11	public:
12	Constraint(){}
13	~Constraint(){}
14
15	int get_a() {return a;}
16	void set_a(int index) {a = index;}
17	int get_b() {return b;}
18	void set_b(int index) {b = index;}
19	double get_dsqr() {return dsqr;}
20	void set_dsqr(double ds) {dsqr = ds;}
21
22	private:
23	int a; /* index of constrained atom a */
24	int b; /* index of constrained atom b */
25	double dsqr; /* the square of the constraint distance */
26	};
27
28	class SRI{
29
30	public:
31	SRI(){ c_potential_E = 0.0; }
32	virtual ~SRI() {}
33
34	virtual void calc_forces() = 0;
35
36	double get_potential(){ return c_potential_E; }
37	virtual int is_constrained() = 0;
38	virtual Constraint *get_constraint() = 0;
39	virtual void constrain(double bond_distance) = 0;
40
41	virtual void printMe( void ) = 0;
42
43	protected:
44	double c_potential_E;
45	};
46
47
48	class BaseIntegrator{
49
50	public:
51	BaseIntegrator(){}
52	virtual ~BaseIntegrator(){}
53
54	virtual void integrate( void ) = 0;
55	};
56
57
58	#endif