OOPSE/libBASS/MoleculeStamp.hpp

#ifndef __MOLECULESTAMP_H__
#define __MOLECULESTAMP_H__

#include "AtomStamp.hpp"
#include "BondStamp.hpp"
#include "BendStamp.hpp"
#include "TorsionStamp.hpp"
#include "RigidBodyStamp.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* addRigidBody( RigidBodyStamp* the_rigidbody, int rigidBodyIndex );
  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; }
  int   getNRigidBodies(void){ return n_rigidbodies; }
  int   getNIntegrable(void) { return n_integrable; }

  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]; }
  RigidBodyStamp* getRigidBody( int index ) { return rigidBodies[index]; }

  int haveExtras( void ) { return have_extras; }
  LinkedAssign* getUnhandled( void ) { return unhandled; }

  static char errMsg[500];
private:


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

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

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

#endif
Revision:	1103
Committed:	Tue Apr 13 16:25:13 2004 UTC (20 years, 2 months ago) by gezelter
File size:	2019 byte(s)
Log Message:	Added Integrable (will back out momentarily)
#	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	gezelter	957	#include "RigidBodyStamp.hpp"
9	mmeineke	377	#include "LinkedAssign.hpp"
10
11			class MoleculeStamp{
12
13			public:
14			MoleculeStamp();
15			~MoleculeStamp();
16
17			char* assignString( char* lhs, char* rhs );
18			char* assignDouble( char* lhs, double rhs );
19			char* assignInt( char* lhs, int rhs );
20			char* checkMe( void );
21
22			char* addAtom( AtomStamp* the_atom, int atomIndex );
23	gezelter	957	char* addRigidBody( RigidBodyStamp* the_rigidbody, int rigidBodyIndex );
24	mmeineke	377	char* addBond( BondStamp* the_bond, int bondIndex );
25			char* addBend( BendStamp* the_bend, int bendIndex );
26			char* addTorsion( TorsionStamp* the_torsion, int torsionIndex );
27
28			char* getID( void ) { return name; }
29			int getNAtoms( void ) { return n_atoms; }
30			int getNBonds( void ) { return n_bonds; }
31			int getNBends( void ) { return n_bends; }
32			int getNTorsions( void ) { return n_torsions; }
33	gezelter	957	int getNRigidBodies(void){ return n_rigidbodies; }
34	gezelter	1103	int getNIntegrable(void) { return n_integrable; }
35	mmeineke	377
36			AtomStamp* getAtom( int index ) { return atoms[index]; }
37			BondStamp* getBond( int index ) { return bonds[index]; }
38			BendStamp* getBend( int index ) { return bends[index]; }
39			TorsionStamp* getTorsion( int index ) { return torsions[index]; }
40	gezelter	957	RigidBodyStamp* getRigidBody( int index ) { return rigidBodies[index]; }
41	mmeineke	377
42	mmeineke	583	int haveExtras( void ) { return have_extras; }
43			LinkedAssign* getUnhandled( void ) { return unhandled; }
44
45	mmeineke	377	static char errMsg[500];
46			private:
47
48
49			char name[100];
50			int n_atoms;
51			int n_bonds;
52			int n_bends;
53			int n_torsions;
54	gezelter	957	int n_rigidbodies;
55	gezelter	1103	int n_integrable;
56	mmeineke	377
57			int have_name, have_atoms, have_bonds, have_bends, have_torsions;
58	gezelter	957	int have_rigidbodies;
59	mmeineke	377
60			AtomStamp** atoms;
61			BondStamp** bonds;
62			BendStamp** bends;
63			TorsionStamp** torsions;
64	gezelter	957	RigidBodyStamp** rigidBodies;
65	mmeineke	377
66			LinkedAssign* unhandled; // the unhandled assignments
67			short int have_extras;
68			};
69
70			#endif