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 "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 LinkedMolStamp{

public:
  LinkedMolStamp(){ mol_stamp = NULL; next = NULL; prev = NULL; }
  ~LinkedMolStamp();
  
  MoleculeStamp* match( char* id );
  LinkedMolStamp* extract( char* id );
  void setStamp( MoleculeStamp* the_stamp ){ mol_stamp = the_stamp; }
  MoleculeStamp* getStamp(){ return mol_stamp; }
  void add( LinkedMolStamp* newbie );
  void setPrev( LinkedMolStamp* thePrev ){ prev = thePrev; }
  void setNext( LinkedMolStamp* theNext ){ next = theNext; }
  LinkedMolStamp* getNext() { return next; }
  
private:
  MoleculeStamp* mol_stamp;
  LinkedMolStamp* next;
  LinkedMolStamp* prev;
};

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 );

  LinkedMolStamp* extractMolStamp( char* the_id );

private:

  int hash_size;
  int hash_shift;
  int hash( char* text );
  LinkedMolStamp** 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:	1930
Committed:	Wed Jan 12 22:41:40 2005 UTC (19 years, 6 months ago) by gezelter
File size:	4796 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	User	Rev	Content
1	gezelter	1930	/*
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	gezelter	1490
45			#include <stdlib.h>
46			#include <string.h>
47
48	tim	1492	#include "io/BASS_interface.h"
49			#include "types/MoleculeStamp.hpp"
50			#include "types/AtomStamp.hpp"
51			#include "types/BondStamp.hpp"
52			#include "types/BendStamp.hpp"
53			#include "types/TorsionStamp.hpp"
54			#include "types/RigidBodyStamp.hpp"
55			#include "types/CutoffGroupStamp.hpp"
56	gezelter	1490
57			class LinkedMolStamp{
58
59			public:
60			LinkedMolStamp(){ mol_stamp = NULL; next = NULL; prev = NULL; }
61			~LinkedMolStamp();
62
63			MoleculeStamp* match( char* id );
64			LinkedMolStamp* extract( char* id );
65			void setStamp( MoleculeStamp* the_stamp ){ mol_stamp = the_stamp; }
66			MoleculeStamp* getStamp(){ return mol_stamp; }
67			void add( LinkedMolStamp* newbie );
68			void setPrev( LinkedMolStamp* thePrev ){ prev = thePrev; }
69			void setNext( LinkedMolStamp* theNext ){ next = theNext; }
70			LinkedMolStamp* getNext() { return next; }
71
72			private:
73			MoleculeStamp* mol_stamp;
74			LinkedMolStamp* next;
75			LinkedMolStamp* prev;
76			};
77
78			class MakeStamps{
79
80			public:
81			MakeStamps();
82			~MakeStamps();
83
84			int newMolecule( event* the_event );
85			int moleculeAssign( event* the_event );
86			int moleculeEnd( event* the_event );
87
88			int newAtom( event* the_event );
89			int atomPosition( event* the_event );
90			int atomOrientation( event* the_event );
91			int atomAssign( event* the_event );
92			int atomEnd( event* the_event );
93
94			int newRigidBody( event* the_event );
95			int rigidBodyAssign( event* the_event );
96			int rigidBodyMembers( event* the_event );
97			int rigidBodyEnd( event* the_event );
98
99			int newCutoffGroup( event* the_event );
100			int cutoffGroupAssign( event* the_event );
101			int cutoffGroupMembers( event* the_event );
102			int cutoffGroupEnd( event* the_event );
103
104			int newBond( event* the_event );
105			int bondAssign( event* the_event );
106			int bondMembers( event* the_event );
107			int bondConstraint( event* the_event );
108			int bondEnd( event* the_event );
109
110			int newBend( event* the_event );
111			int bendAssign( event* the_event );
112			int bendMembers( event* the_event );
113			int bendConstraint( event* the_event );
114			int bendEnd( event* the_event );
115
116			int newTorsion( event* the_event );
117			int torsionAssign( event* the_event );
118			int torsionMembers( event* the_event );
119			int torsionConstraint( event* the_event );
120			int torsionEnd( event* the_event );
121
122			LinkedMolStamp* extractMolStamp( char* the_id );
123
124			private:
125
126			int hash_size;
127			int hash_shift;
128			int hash( char* text );
129			LinkedMolStamp** my_mols;
130			void addMolStamp( MoleculeStamp* the_stamp );
131
132			MoleculeStamp* current_mol;
133			AtomStamp* current_atom;
134			BondStamp* current_bond;
135			BendStamp* current_bend;
136			TorsionStamp* current_torsion;
137			RigidBodyStamp* current_rigidbody;
138			CutoffGroupStamp* current_cutoffgroup;
139
140			};
141
142			#endif