OOPSE/libBASS/MoleculeStamp.hpp

#ifndef __MOLECULESTAMP_H__
#define __MOLECULESTAMP_H__

#include "AtomStamp.hpp"
#include "BondStamp.hpp"
#include "BendStamp.hpp"
#include "TorsionStamp.hpp"
#include "LinkedAssign.hpp"

class MoleculeStamp{

public:
  MoleculeStamp();
  ~MoleculeStamp();

  char* assignString( char* lhs, char* rhs );
  char* assignDouble( char* lhs, double rhs );
  char* assignInt( char* lhs, int rhs );
  char* checkMe( void );

  char* addAtom( AtomStamp* the_atom, int atomIndex );
  char* addBond( BondStamp* the_bond, int bondIndex );
  char* addBend( BendStamp* the_bend, int bendIndex );
  char* addTorsion( TorsionStamp* the_torsion, int torsionIndex );  

  char* getID( void )        { return name; }
  int   getNAtoms( void )    { return n_atoms; }
  int   getNBonds( void )    { return n_bonds; }
  int   getNBends( void )    { return n_bends; }
  int   getNTorsions( void ) { return n_torsions; }

  AtomStamp* getAtom( int index ) { return atoms[index]; }
  BondStamp* getBond( int index ) { return bonds[index]; }
  BendStamp* getBend( int index ) { return bends[index]; }
  TorsionStamp* getTorsion( int index ) { return torsions[index]; }

  static char errMsg[500];
private:


  char name[100];
  int n_atoms;
  int n_bonds;
  int n_bends;
  int n_torsions;
  
  int have_name, have_atoms, have_bonds, have_bends, have_torsions;

  AtomStamp** atoms;
  BondStamp** bonds;
  BendStamp** bends;
  TorsionStamp** torsions;  

  LinkedAssign* unhandled; // the unhandled assignments
  short int have_extras;
};

#endif
Revision:	378
Committed:	Fri Mar 21 17:42:12 2003 UTC (22 years, 7 months ago) by mmeineke
File size:	1522 byte(s)
Log Message:	This commit was generated by cvs2svn to compensate for changes in r377, which included commits to RCS files with non-trunk default branches.
#	User	Rev	Content
1	mmeineke	377	#ifndef __MOLECULESTAMP_H__
2			#define __MOLECULESTAMP_H__
3
4			#include "AtomStamp.hpp"
5			#include "BondStamp.hpp"
6			#include "BendStamp.hpp"
7			#include "TorsionStamp.hpp"
8			#include "LinkedAssign.hpp"
9
10			class MoleculeStamp{
11
12			public:
13			MoleculeStamp();
14			~MoleculeStamp();
15
16			char* assignString( char* lhs, char* rhs );
17			char* assignDouble( char* lhs, double rhs );
18			char* assignInt( char* lhs, int rhs );
19			char* checkMe( void );
20
21			char* addAtom( AtomStamp* the_atom, int atomIndex );
22			char* addBond( BondStamp* the_bond, int bondIndex );
23			char* addBend( BendStamp* the_bend, int bendIndex );
24			char* addTorsion( TorsionStamp* the_torsion, int torsionIndex );
25
26			char* getID( void ) { return name; }
27			int getNAtoms( void ) { return n_atoms; }
28			int getNBonds( void ) { return n_bonds; }
29			int getNBends( void ) { return n_bends; }
30			int getNTorsions( void ) { return n_torsions; }
31
32			AtomStamp* getAtom( int index ) { return atoms[index]; }
33			BondStamp* getBond( int index ) { return bonds[index]; }
34			BendStamp* getBend( int index ) { return bends[index]; }
35			TorsionStamp* getTorsion( int index ) { return torsions[index]; }
36
37			static char errMsg[500];
38			private:
39
40
41			char name[100];
42			int n_atoms;
43			int n_bonds;
44			int n_bends;
45			int n_torsions;
46
47			int have_name, have_atoms, have_bonds, have_bends, have_torsions;
48
49			AtomStamp** atoms;
50			BondStamp** bonds;
51			BendStamp** bends;
52			TorsionStamp** torsions;
53
54			LinkedAssign* unhandled; // the unhandled assignments
55			short int have_extras;
56			};
57
58			#endif