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.
#	User	Rev	Content
1	mmeineke	10	#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