src/types/MakeStamps.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */
 
#ifndef TYPES_MAKESTAMPS_HPP
#define TYPES_MAKESTAMPS_HPP

#include <stdlib.h>
#include <string.h>
#include <string>
#include <map>

#include "io/BASS_interface.h"
#include "types/MoleculeStamp.hpp"
#include "types/AtomStamp.hpp"
#include "types/BondStamp.hpp"
#include "types/BendStamp.hpp"
#include "types/TorsionStamp.hpp"
#include "types/RigidBodyStamp.hpp"
#include "types/CutoffGroupStamp.hpp"

class MakeStamps{

 public:
  MakeStamps();
  ~MakeStamps();

  int newMolecule( event* the_event );
  int moleculeAssign( event* the_event );
  int moleculeEnd( event* the_event );

  int newAtom( event* the_event );
  int atomPosition( event* the_event );
  int atomOrientation( event* the_event );
  int atomAssign( event* the_event );
  int atomEnd( event* the_event );

  int newRigidBody( event* the_event );
  int rigidBodyAssign( event* the_event );
  int rigidBodyMembers( event* the_event );
  int rigidBodyEnd( event* the_event );

  int newCutoffGroup( event* the_event );
  int cutoffGroupAssign( event* the_event );
  int cutoffGroupMembers( event* the_event );
  int cutoffGroupEnd( event* the_event );

  int newBond( event* the_event );
  int bondAssign( event* the_event );
  int bondMembers( event* the_event );
  int bondConstraint( event* the_event );
  int bondEnd( event* the_event );
  
  int newBend( event* the_event );
  int bendAssign( event* the_event );
  int bendMembers( event* the_event );
  int bendConstraint( event* the_event );
  int bendEnd( event* the_event );

  int newTorsion( event* the_event );
  int torsionAssign( event* the_event );
  int torsionMembers( event* the_event );
  int torsionConstraint( event* the_event );
  int torsionEnd( event* the_event );

  MoleculeStamp* getMolStamp( std::string the_id );

 private:

  std::map<std::string, MoleculeStamp*> my_mols;
  void addMolStamp( MoleculeStamp* the_stamp );

  MoleculeStamp* current_mol;
  AtomStamp* current_atom;
  BondStamp* current_bond;
  BendStamp* current_bend;
  TorsionStamp* current_torsion;
  RigidBodyStamp* current_rigidbody;
  CutoffGroupStamp* current_cutoffgroup;

};

#endif
Revision:	2204
Committed:	Fri Apr 15 22:04:00 2005 UTC (19 years, 2 months ago) by gezelter
File size:	4179 byte(s)
Log Message:	xemacs has been drafted to perform our indentation services
#	Content
1	/*
2	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	*
4	* The University of Notre Dame grants you ("Licensee") a
5	* non-exclusive, royalty free, license to use, modify and
6	* redistribute this software in source and binary code form, provided
7	* that the following conditions are met:
8	*
9	* 1. Acknowledgement of the program authors must be made in any
10	* publication of scientific results based in part on use of the
11	* program. An acceptable form of acknowledgement is citation of
12	* the article in which the program was described (Matthew
13	* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	* Parallel Simulation Engine for Molecular Dynamics,"
16	* J. Comput. Chem. 26, pp. 252-271 (2005))
17	*
18	* 2. Redistributions of source code must retain the above copyright
19	* notice, this list of conditions and the following disclaimer.
20	*
21	* 3. Redistributions in binary form must reproduce the above copyright
22	* notice, this list of conditions and the following disclaimer in the
23	* documentation and/or other materials provided with the
24	* distribution.
25	*
26	* This software is provided "AS IS," without a warranty of any
27	* kind. All express or implied conditions, representations and
28	* warranties, including any implied warranty of merchantability,
29	* fitness for a particular purpose or non-infringement, are hereby
30	* excluded. The University of Notre Dame and its licensors shall not
31	* be liable for any damages suffered by licensee as a result of
32	* using, modifying or distributing the software or its
33	* derivatives. In no event will the University of Notre Dame or its
34	* licensors be liable for any lost revenue, profit or data, or for
35	* direct, indirect, special, consequential, incidental or punitive
36	* damages, however caused and regardless of the theory of liability,
37	* arising out of the use of or inability to use software, even if the
38	* University of Notre Dame has been advised of the possibility of
39	* such damages.
40	*/
41
42	#ifndef TYPES_MAKESTAMPS_HPP
43	#define TYPES_MAKESTAMPS_HPP
44
45	#include <stdlib.h>
46	#include <string.h>
47	#include <string>
48	#include <map>
49
50	#include "io/BASS_interface.h"
51	#include "types/MoleculeStamp.hpp"
52	#include "types/AtomStamp.hpp"
53	#include "types/BondStamp.hpp"
54	#include "types/BendStamp.hpp"
55	#include "types/TorsionStamp.hpp"
56	#include "types/RigidBodyStamp.hpp"
57	#include "types/CutoffGroupStamp.hpp"
58
59	class MakeStamps{
60
61	public:
62	MakeStamps();
63	~MakeStamps();
64
65	int newMolecule( event* the_event );
66	int moleculeAssign( event* the_event );
67	int moleculeEnd( event* the_event );
68
69	int newAtom( event* the_event );
70	int atomPosition( event* the_event );
71	int atomOrientation( event* the_event );
72	int atomAssign( event* the_event );
73	int atomEnd( event* the_event );
74
75	int newRigidBody( event* the_event );
76	int rigidBodyAssign( event* the_event );
77	int rigidBodyMembers( event* the_event );
78	int rigidBodyEnd( event* the_event );
79
80	int newCutoffGroup( event* the_event );
81	int cutoffGroupAssign( event* the_event );
82	int cutoffGroupMembers( event* the_event );
83	int cutoffGroupEnd( event* the_event );
84
85	int newBond( event* the_event );
86	int bondAssign( event* the_event );
87	int bondMembers( event* the_event );
88	int bondConstraint( event* the_event );
89	int bondEnd( event* the_event );
90
91	int newBend( event* the_event );
92	int bendAssign( event* the_event );
93	int bendMembers( event* the_event );
94	int bendConstraint( event* the_event );
95	int bendEnd( event* the_event );
96
97	int newTorsion( event* the_event );
98	int torsionAssign( event* the_event );
99	int torsionMembers( event* the_event );
100	int torsionConstraint( event* the_event );
101	int torsionEnd( event* the_event );
102
103	MoleculeStamp* getMolStamp( std::string the_id );
104
105	private:
106
107	std::map<std::string, MoleculeStamp*> my_mols;
108	void addMolStamp( MoleculeStamp* the_stamp );
109
110	MoleculeStamp* current_mol;
111	AtomStamp* current_atom;
112	BondStamp* current_bond;
113	BendStamp* current_bend;
114	TorsionStamp* current_torsion;
115	RigidBodyStamp* current_rigidbody;
116	CutoffGroupStamp* current_cutoffgroup;
117
118	};
119
120	#endif