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root/group/trunk/OOPSE/libmdtools/AbstractClasses.hpp
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Comparing trunk/OOPSE/libmdtools/AbstractClasses.hpp (file contents):
Revision 645 by tim, Tue Jul 22 19:54:52 2003 UTC vs.
Revision 987 by tim, Tue Jan 27 19:15:20 2004 UTC

# Line 1 | Line 1
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 < template<typename T> class AbstractTemplateIntegrator : public T
58 < {
59 < //  public:
60 < //    AbstractTemplateIntegrator() {}
61 < //    virtual ~AbstractTemplateIntegrator() {}
62 <    
63 < //    virtual void integrate(void) {}
64 < };
65 <
66 < typedef AbstractTemplateIntegrator<BaseIntegrator> TemplateIntegrator;
67 < */
68 < #endif
1 > #ifndef _ABSTRACT_CLASSES_H_
2 > #define _ABSTRACT_CLASSES_H_
3 >
4 > #include <string>
5 > #include "Atom.hpp"
6 > #ifdef IS_MPI
7 >
8 > #include "mpi.h"
9 > #endif
10 >
11 > using namespace std;
12 >
13 > class Constraint{
14 >  public:
15 >    Constraint(){
16 >    }
17 >    ~Constraint(){
18 >    }
19 >
20 >    int get_a(){
21 >      return a;
22 >    }
23 >    void set_a(int index){
24 >      a = index;
25 >    }
26 >    int get_b(){
27 >      return b;
28 >    }
29 >    void set_b(int index){
30 >      b = index;
31 >    }
32 >    double get_dsqr(){
33 >      return dsqr;
34 >    }
35 >    void set_dsqr(double ds){
36 >      dsqr = ds;
37 >    }
38 >
39 >  private:
40 >    int a; /* index of constrained atom a */
41 >    int b; /* index of constrained atom b */
42 >    double dsqr; /* the square of the constraint distance */
43 > };
44 >
45 > class SRI{
46 >  public:
47 >    SRI(){
48 >      c_potential_E = 0.0;
49 >    }
50 >    virtual ~SRI(){
51 >    }
52 >
53 >    virtual void calc_forces() = 0;
54 >
55 >    double get_potential(){
56 >      return c_potential_E;
57 >    }
58 >    virtual int is_constrained() = 0;
59 >    virtual Constraint* get_constraint() = 0;
60 >    virtual void constrain(double bond_distance) = 0;
61 >
62 >    virtual void printMe(void) = 0;
63 >
64 >  protected:
65 >    double c_potential_E;
66 > };
67 >
68 >
69 > class BaseIntegrator{
70 >  public:
71 >    BaseIntegrator(){
72 >    }
73 >    virtual ~BaseIntegrator(){
74 >    }
75 >
76 >    virtual void integrate(void) = 0;
77 >    virtual double getConservedQuantity(void) = 0;
78 >    virtual string getAdditionalParameters(void) = 0;
79 > };
80 > #endif

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