mdtools/libmdCode/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;
};

struct ex_pair {
  int i;
  int j;
};


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


#endif
Revision:	270
Committed:	Fri Feb 14 17:08:46 2003 UTC (21 years, 6 months ago) by mmeineke
File size:	1127 byte(s)
Log Message:	added libmdCode and a couple help scripts
#	User	Rev	Content
1	mmeineke	270	#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			struct ex_pair {
48			int i;
49			int j;
50			};
51
52
53			class Integrator{
54
55			public:
56			Integrator(){}
57			virtual ~Integrator(){}
58
59			virtual void integrate( void ) = 0;
60			};
61
62
63			#endif