mdtools/headers/Molecule.hpp

#ifndef _MOLECULE_H_
#define _MOLECULE_H_

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

class Molecule{

public:
  
  Molecule( int theNMembers, Atom **atomStart );
  ~Molecule();

  int   getNMembers( void ) { return nMembers; }
  Atom* getMember( int index ) { return myAtoms[index]; }
  
  void  setBonds( int theNBonds, Bond** bondStart );
  int   getNBonds( void )    { return nBonds; }
  Bond* getBond( int index ) { return myBonds[index]; }

  void  setBends( int theNBends, Bend** bendStart );
  int   getNBends( void )    { return nBends; }        
  Bend* getBend( int index ) { return myBends[index]; }

  void     setTorsions( int theNTorsions, Torsion** torsionStart );
  int      getNTorsions( void )    { return nTorsions; }               
  Torsion* getTorsion( int index ) { return myTorsions[index]; }

private:

  int nMembers;
  Atom** myAtoms;
  
  int nBonds;
  Bond** myBonds;

  int nBends;
  Bend** myBends;

  int nTorsions;
  Torsion** myTorsions;

};

#endif
Revision:	112
Committed:	Mon Sep 23 15:12:42 2002 UTC (21 years, 10 months ago) by mmeineke
File size:	975 byte(s)
Log Message:	starting work on the molecule class
#	User	Rev	Content
1	mmeineke	10	#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	mmeineke	112	Molecule( int theNMembers, Atom **atomStart );
12	mmeineke	10	~Molecule();
13
14	mmeineke	112	int getNMembers( void ) { return nMembers; }
15			Atom* getMember( int index ) { return myAtoms[index]; }
16	mmeineke	10
17	mmeineke	112	void setBonds( int theNBonds, Bond** bondStart );
18			int getNBonds( void ) { return nBonds; }
19			Bond* getBond( int index ) { return myBonds[index]; }
20	mmeineke	10
21	mmeineke	112	void setBends( int theNBends, Bend** bendStart );
22			int getNBends( void ) { return nBends; }
23			Bend* getBend( int index ) { return myBends[index]; }
24	mmeineke	10
25	mmeineke	112	void setTorsions( int theNTorsions, Torsion** torsionStart );
26			int getNTorsions( void ) { return nTorsions; }
27			Torsion* getTorsion( int index ) { return myTorsions[index]; }
28	mmeineke	10
29			private:
30
31	mmeineke	112	int nMembers;
32			Atom** myAtoms;
33	mmeineke	10
34	mmeineke	112	int nBonds;
35			Bond** myBonds;
36	mmeineke	10
37	mmeineke	112	int nBends;
38			Bend** myBends;
39	mmeineke	10
40	mmeineke	112	int nTorsions;
41			Torsion** myTorsions;
42	mmeineke	10
43			};
44
45			#endif