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
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* 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	gezelter	1490
45			#include <stdlib.h>
46			#include <string.h>
47	tim	2187	#include <string>
48			#include <map>
49	gezelter	1490
50	tim	1492	#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	gezelter	1490
59			class MakeStamps{
60
61	gezelter	2204	public:
62	gezelter	1490	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	tim	2187	MoleculeStamp* getMolStamp( std::string the_id );
104	gezelter	1490
105	gezelter	2204	private:
106	gezelter	1490
107	tim	2187	std::map<std::string, MoleculeStamp*> my_mols;
108	gezelter	1490	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