src/io/BASS_interface.h

 /*
 * 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 IO_BASS_INTERFACE_H
#define IO_BASS_INTERFACE_H


typedef enum { MOLECULE, ATOM, BOND, BEND, TORSION, COMPONENT, 
               POSITION, ASSIGNMENT, MEMBERS, CONSTRAINT, ORIENTATION,
               ZCONSTRAINT, RIGIDBODY, CUTOFFGROUP, BLOCK_END } event_enum;


typedef struct{
  double x;
  double y;
  double z;
} position_event;

typedef struct{
  double phi;
  double theta;
  double psi;
} orientation_event;

typedef enum { STRING, INT, DOUBLE } interface_assign_type;

typedef struct{
  interface_assign_type asmt_type;
  char lhs[80];
  union{
    int ival;
    double dval;
    char sval[120];
  }rhs;
} assignment_event;

typedef struct{
  int nMembers;
  int *memberList;
} members_event;

typedef struct{
  event_enum event_type;
  char* err_msg;

  union{
    int               blk_index; // block index
    position_event    pos;
    orientation_event ornt; // use the same structure for orientation
    assignment_event  asmt;
    members_event     mbrs;
    double            cnstr; // the constraint value
  } evt;
} event;

#ifdef __cplusplus
extern "C" {
#endif

  int event_handler( event* the_event );

#ifdef __cplusplus
}
#endif


#endif // ifndef __BASS_INTERFACE_H__
Revision:	1930
Committed:	Wed Jan 12 22:41:40 2005 UTC (19 years, 5 months ago) by gezelter
Content type:	text/plain
File size:	3265 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 IO_BASS_INTERFACE_H
43			#define IO_BASS_INTERFACE_H
44	gezelter	1490
45
46
47			typedef enum { MOLECULE, ATOM, BOND, BEND, TORSION, COMPONENT,
48			POSITION, ASSIGNMENT, MEMBERS, CONSTRAINT, ORIENTATION,
49			ZCONSTRAINT, RIGIDBODY, CUTOFFGROUP, BLOCK_END } event_enum;
50
51
52			typedef struct{
53			double x;
54			double y;
55			double z;
56			} position_event;
57
58			typedef struct{
59			double phi;
60			double theta;
61			double psi;
62			} orientation_event;
63
64			typedef enum { STRING, INT, DOUBLE } interface_assign_type;
65
66			typedef struct{
67			interface_assign_type asmt_type;
68			char lhs[80];
69			union{
70			int ival;
71			double dval;
72			char sval[120];
73			}rhs;
74			} assignment_event;
75
76			typedef struct{
77			int nMembers;
78			int *memberList;
79			} members_event;
80
81			typedef struct{
82			event_enum event_type;
83			char* err_msg;
84
85			union{
86			int blk_index; // block index
87			position_event pos;
88			orientation_event ornt; // use the same structure for orientation
89			assignment_event asmt;
90			members_event mbrs;
91			double cnstr; // the constraint value
92			} evt;
93			} event;
94
95			#ifdef __cplusplus
96			extern "C" {
97			#endif
98
99			int event_handler( event* the_event );
100
101			#ifdef __cplusplus
102			}
103			#endif
104
105
106			#endif // ifndef __BASS_INTERFACE_H__