mdtools/headers/AbstractClasses.hpp

#ifndef _ABSTRACT_CLASSES_H_
#define _ABSTRACT_CLASSES_H_

#include "Atom.hpp"

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;
};

struct ex_pair {
  int i;
  int j;
};

class LRI{
public:
  LRI() {}
  virtual ~LRI() {}
  virtual void calc_forces() = 0;
  virtual double get_potential() = 0;
};

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


#endif
Revision:	11
Committed:	Tue Jul 9 18:40:59 2002 UTC (22 years ago) by mmeineke
File size:	1214 byte(s)
Log Message:	This commit was generated by cvs2svn to compensate for changes in r10, which included commits to RCS files with non-trunk default branches.
#	Content
1	#ifndef _ABSTRACT_CLASSES_H_
2	#define _ABSTRACT_CLASSES_H_
3
4	#include "Atom.hpp"
5
6	class Constraint{
7
8	public:
9	Constraint(){}
10	~Constraint(){}
11
12	int get_a() {return a;}
13	void set_a(int index) {a = index;}
14	int get_b() {return b;}
15	void set_b(int index) {b = index;}
16	double get_dsqr() {return dsqr;}
17	void set_dsqr(double ds) {dsqr = ds;}
18
19	private:
20	int a; /* index of constrained atom a */
21	int b; /* index of constrained atom b */
22	double dsqr; /* the square of the constraint distance */
23	};
24
25	class SRI{
26
27	public:
28	SRI(){ c_potential_E = 0.0; }
29	virtual ~SRI() {}
30
31	virtual void calc_forces() = 0;
32
33	double get_potential(){ return c_potential_E; }
34	virtual int is_constrained() = 0;
35	virtual Constraint *get_constraint() = 0;
36	virtual void constrain(double bond_distance) = 0;
37
38	virtual void printMe( void ) = 0;
39
40	protected:
41	double c_potential_E;
42	};
43
44	struct ex_pair {
45	int i;
46	int j;
47	};
48
49	class LRI{
50	public:
51	LRI() {}
52	virtual ~LRI() {}
53	virtual void calc_forces() = 0;
54	virtual double get_potential() = 0;
55	};
56
57	class Integrator{
58
59	public:
60	Integrator(){}
61	virtual ~Integrator(){}
62
63	virtual void integrate( void ) = 0;
64	};
65
66
67	#endif