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:	987
Committed:	Tue Jan 27 19:15:20 2004 UTC (21 years, 9 months ago) by tim
File size:	1425 byte(s)
Log Message:	revision of constraint for Nonlinear Optimization Model
#	User	Rev	Content
1	tim	987	#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