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:	246
Committed:	Wed Jan 12 22:41:40 2005 UTC (20 years, 10 months ago) by gezelter
Content type:	text/plain
File size:	3265 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	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 IO_BASS_INTERFACE_H
43	#define IO_BASS_INTERFACE_H
44
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__