OOPSE/libBASS/mpiBASS.h

#ifndef __MPIBASS_H
#define __MPIBASS_H

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

#include <mpi.h>

#ifndef __is_lex__
#include "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:	1153
Committed:	Tue May 11 04:21:52 2004 UTC (20 years, 4 months ago) by gezelter
Content type:	text/plain
File size:	1193 byte(s)
Log Message:	BASS changes for adding CutoffGroups to molecules. Also restructured the plethora of cutoff radii into one cutoffRadius and one switchingRadius. Also removed the useMolecularCutoffs keyword
#	User	Rev	Content
1	mmeineke	377	#ifndef __MPIBASS_H
2			#define __MPIBASS_H
3
4			#define MPI_INTERFACE_ABORT 2
5			#define MPI_INTERFACE_DONE 1
6			#define MPI_INTERFACE_CONTINUE 0
7
8			#include <mpi.h>
9
10			#ifndef __is_lex__
11			#include "BASS_interface.h"
12			#endif
13
14			#ifdef __cplusplus
15			extern "C" {
16			#endif
17
18			void mpiInterfaceExit(void);
19			void mpiEventInit(void);
20			#ifndef __is_lex__
21			void throwMPIEvent(event* event);
22			void mpiEventLoop(void);
23			#endif
24
25			#ifdef __cplusplus
26			}
27			#endif
28
29			// Structure to pass mpi a BASS event
30
31			typedef struct mpiBASSEvent{
32			int type;
33			double d1,d2,d3;
34	gezelter	998	int i1;
35	mmeineke	377	char cArray[120];
36			char lhs[80];
37			} mBEvent;
38
39			// types for mpiBASSEvent.type
40			#define mpiMOLECULE 0
41			#define mpiATOM 1
42			#define mpiBOND 2
43			#define mpiBEND 3
44			#define mpiTORSION 4
45			#define mpiCOMPONENT 5
46			#define mpiPOSITION 6
47			#define mpiASSIGNMENT_i 7
48			#define mpiASSIGNMENT_d 8
49			#define mpiASSIGNMENT_s 9
50	gezelter	988	#define mpiMEMBERS 10
51	mmeineke	377	#define mpiCONSTRAINT 11
52			#define mpiORIENTATION 12
53			#define mpiBLOCK_END 13
54	mmeineke	675	#define mpiZCONSTRAINT 14
55	gezelter	957	#define mpiRIGIDBODY 15
56	gezelter	1153	#define mpiCUTOFFGROUP 16
57			#define mpiMEMBER 17
58	mmeineke	377
59
60			// Define the mpi datatype
61			#ifdef __mpiBASSEVENT
62			MPI_Datatype mpiBASSEventType;
63			#endif
64
65			#endif