OOPSE/libmdtools/AbstractClasses.hpp

#ifndef _ABSTRACT_CLASSES_H_
#define _ABSTRACT_CLASSES_H_

#include <string>
#include "Atom.hpp"
#ifdef IS_MPI

#include "mpi.h"
#endif

using namespace std;

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;
  virtual double  getConservedQuantity(void) = 0;
  virtual string getAdditionalParameters(void) = 0;
};
#endif
Revision:	837
Committed:	Wed Oct 29 00:19:10 2003 UTC (20 years, 8 months ago) by tim
File size:	1234 byte(s)
Log Message:	add chi and eta to the comment line of dump file.
#	User	Rev	Content
1	mmeineke	377	#ifndef _ABSTRACT_CLASSES_H_
2			#define _ABSTRACT_CLASSES_H_
3
4	tim	837	#include <string>
5	mmeineke	377	#include "Atom.hpp"
6			#ifdef IS_MPI
7
8			#include "mpi.h"
9			#endif
10	tim	837
11			using namespace std;
12
13	mmeineke	377	class Constraint{
14
15	tim	837	public:
16	mmeineke	377	Constraint(){}
17			~Constraint(){}
18	tim	837
19	mmeineke	377	int get_a() {return a;}
20			void set_a(int index) {a = index;}
21			int get_b() {return b;}
22			void set_b(int index) {b = index;}
23	mmeineke	424	double get_dsqr() {return dsqr;}
24	mmeineke	377	void set_dsqr(double ds) {dsqr = ds;}
25
26			private:
27			int a; /* index of constrained atom a */
28			int b; /* index of constrained atom b */
29			double dsqr; /* the square of the constraint distance */
30			};
31
32			class SRI{
33
34			public:
35			SRI(){ c_potential_E = 0.0; }
36			virtual ~SRI() {}
37
38			virtual void calc_forces() = 0;
39
40			double get_potential(){ return c_potential_E; }
41			virtual int is_constrained() = 0;
42			virtual Constraint *get_constraint() = 0;
43			virtual void constrain(double bond_distance) = 0;
44
45			virtual void printMe( void ) = 0;
46
47			protected:
48			double c_potential_E;
49			};
50
51
52	mmeineke	540	class BaseIntegrator{
53	tim	837
54	mmeineke	377	public:
55	mmeineke	540	BaseIntegrator(){}
56			virtual ~BaseIntegrator(){}
57	tim	837
58	mmeineke	377	virtual void integrate( void ) = 0;
59	tim	837	virtual double getConservedQuantity(void) = 0;
60			virtual string getAdditionalParameters(void) = 0;
61	mmeineke	377	};
62			#endif