src/io/mpiBASS.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_MPIBASS_H
#define IO_MPIBASS_H
#include "config.h"

#define MPI_INTERFACE_ABORT 2
#define MPI_INTERFACE_DONE  1
#define MPI_INTERFACE_CONTINUE 0

#include <mpi.h>

#ifndef __is_lex__
#include "io/BASS_interface.h"
#endif

#ifdef __cplusplus
extern "C" {
#endif

  void mpiInterfaceExit(void);
  void mpiEventInit(void);
#ifndef __is_lex__
  void throwMPIEvent(event* event);
  void mpiEventLoop(void);
#endif

#ifdef __cplusplus
}
#endif

// Structure to pass mpi a BASS event

typedef struct mpiBASSEvent{
  int type;
  double d1,d2,d3;
  int    i1;
  char   cArray[120];
  char   lhs[80];
} mBEvent;

// types for mpiBASSEvent.type
#define mpiMOLECULE     0
#define mpiATOM         1
#define mpiBOND         2
#define mpiBEND         3
#define mpiTORSION      4
#define mpiCOMPONENT    5
#define mpiPOSITION     6
#define mpiASSIGNMENT_i 7
#define mpiASSIGNMENT_d 8
#define mpiASSIGNMENT_s 9
#define mpiMEMBERS      10
#define mpiCONSTRAINT   11
#define mpiORIENTATION  12
#define mpiBLOCK_END    13
#define mpiZCONSTRAINT  14
#define mpiRIGIDBODY    15
#define mpiCUTOFFGROUP  16
#define mpiMEMBER       17


// Define the mpi datatype
#ifdef __mpiBASSEVENT
MPI_Datatype mpiBASSEventType;
#endif

#endif
Revision:	507
Committed:	Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
Content type:	text/plain
File size:	3294 byte(s)
Log Message:	xemacs has been drafted to perform our indentation services
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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_MPIBASS_H
43			#define IO_MPIBASS_H
44	gezelter	2	#include "config.h"
45
46			#define MPI_INTERFACE_ABORT 2
47			#define MPI_INTERFACE_DONE 1
48			#define MPI_INTERFACE_CONTINUE 0
49
50			#include <mpi.h>
51
52			#ifndef __is_lex__
53	tim	3	#include "io/BASS_interface.h"
54	gezelter	2	#endif
55
56			#ifdef __cplusplus
57			extern "C" {
58			#endif
59
60			void mpiInterfaceExit(void);
61			void mpiEventInit(void);
62			#ifndef __is_lex__
63			void throwMPIEvent(event* event);
64			void mpiEventLoop(void);
65			#endif
66
67			#ifdef __cplusplus
68			}
69			#endif
70
71			// Structure to pass mpi a BASS event
72
73			typedef struct mpiBASSEvent{
74			int type;
75			double d1,d2,d3;
76			int i1;
77			char cArray[120];
78			char lhs[80];
79			} mBEvent;
80
81			// types for mpiBASSEvent.type
82			#define mpiMOLECULE 0
83			#define mpiATOM 1
84			#define mpiBOND 2
85			#define mpiBEND 3
86			#define mpiTORSION 4
87			#define mpiCOMPONENT 5
88			#define mpiPOSITION 6
89			#define mpiASSIGNMENT_i 7
90			#define mpiASSIGNMENT_d 8
91			#define mpiASSIGNMENT_s 9
92			#define mpiMEMBERS 10
93			#define mpiCONSTRAINT 11
94			#define mpiORIENTATION 12
95			#define mpiBLOCK_END 13
96			#define mpiZCONSTRAINT 14
97			#define mpiRIGIDBODY 15
98			#define mpiCUTOFFGROUP 16
99			#define mpiMEMBER 17
100
101
102			// Define the mpi datatype
103			#ifdef __mpiBASSEVENT
104			MPI_Datatype mpiBASSEventType;
105			#endif
106
107			#endif