mdtools/headers/Molecule.hpp

#ifndef _MOLECULE_H_
#define _MOLECULE_H_

#include "Atom.hpp"
#include "SRI.hpp"

class Molecule{

public:
  
  Molecule( int start_index, int n_members, Atom *atoms );
  ~Molecule();

  int get_n_members( void );
  Atom* get_member( int index );
  
  void set_n_bonds( int n_bonds );
  int get_n_bonds( void );
  void set_bond( Bond* the_bond, int index );
  Bond* get_bond( int index );

  void set_n_bends( int n_bends );
  int get_n_bends( void );
  void set_bend( Bend* the_bend, int index );
  Bend* get_bend( int index );

  void set_n_torsions( int n_torsions );
  int get_n_torsions( void );
  void set_torsion( Torsion* the_torsion, int index );
  Torsion* get_torsion( int index );

private:

  int c_start_index;
  int c_n_members;
  Atom* my_atoms;
  
  int c_n_bonds;
  Bond* my_bonds;

  int c_n_bends;
  Bend* my_bends;

  int c_n_torsions;
  Torsion* my_torsions;

};

#endif
Revision:	10
Committed:	Tue Jul 9 18:40:59 2002 UTC (22 years ago) by mmeineke
File size:	894 byte(s)
Log Message:	everything you need to make libmdtools
#	Content
1	#ifndef _MOLECULE_H_
2	#define _MOLECULE_H_
3
4	#include "Atom.hpp"
5	#include "SRI.hpp"
6
7	class Molecule{
8
9	public:
10
11	Molecule( int start_index, int n_members, Atom *atoms );
12	~Molecule();
13
14	int get_n_members( void );
15	Atom* get_member( int index );
16
17	void set_n_bonds( int n_bonds );
18	int get_n_bonds( void );
19	void set_bond( Bond* the_bond, int index );
20	Bond* get_bond( int index );
21
22	void set_n_bends( int n_bends );
23	int get_n_bends( void );
24	void set_bend( Bend* the_bend, int index );
25	Bend* get_bend( int index );
26
27	void set_n_torsions( int n_torsions );
28	int get_n_torsions( void );
29	void set_torsion( Torsion* the_torsion, int index );
30	Torsion* get_torsion( int index );
31
32	private:
33
34	int c_start_index;
35	int c_n_members;
36	Atom* my_atoms;
37
38	int c_n_bonds;
39	Bond* my_bonds;
40
41	int c_n_bends;
42	Bend* my_bends;
43
44	int c_n_torsions;
45	Torsion* my_torsions;
46
47	};
48
49	#endif