| 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 |
|
|
|
| 9 |
|
|
|
| 10 |
|
|
#include <mpi.h> |
| 11 |
|
|
|
| 12 |
|
|
#ifndef __is_lex__ |
| 13 |
|
|
#include "BASS_interface.h" |
| 14 |
|
|
#endif |
| 15 |
|
|
|
| 16 |
|
|
#ifdef __cplusplus |
| 17 |
|
|
extern "C" { |
| 18 |
|
|
#endif |
| 19 |
|
|
|
| 20 |
|
|
void mpiInterfaceExit(void); |
| 21 |
|
|
void mpiEventInit(void); |
| 22 |
|
|
#ifndef __is_lex__ |
| 23 |
|
|
void throwMPIEvent(event* event); |
| 24 |
|
|
void mpiEventLoop(void); |
| 25 |
|
|
#endif |
| 26 |
|
|
|
| 27 |
|
|
#ifdef __cplusplus |
| 28 |
|
|
} |
| 29 |
|
|
#endif |
| 30 |
|
|
|
| 31 |
|
|
// Structure to pass mpi a BASS event |
| 32 |
|
|
|
| 33 |
|
|
typedef struct mpiBASSEvent{ |
| 34 |
|
|
int type; |
| 35 |
|
|
double d1,d2,d3; |
| 36 |
|
|
int i1,i2,i3,i4; |
| 37 |
|
|
char cArray[120]; |
| 38 |
|
|
char lhs[80]; |
| 39 |
|
|
} mBEvent; |
| 40 |
|
|
|
| 41 |
|
|
// types for mpiBASSEvent.type |
| 42 |
|
|
#define mpiMOLECULE 0 |
| 43 |
|
|
#define mpiATOM 1 |
| 44 |
|
|
#define mpiBOND 2 |
| 45 |
|
|
#define mpiBEND 3 |
| 46 |
|
|
#define mpiTORSION 4 |
| 47 |
|
|
#define mpiCOMPONENT 5 |
| 48 |
|
|
#define mpiPOSITION 6 |
| 49 |
|
|
#define mpiASSIGNMENT_i 7 |
| 50 |
|
|
#define mpiASSIGNMENT_d 8 |
| 51 |
|
|
#define mpiASSIGNMENT_s 9 |
| 52 |
|
|
#define mpiMEMBER 10 |
| 53 |
|
|
|
| 54 |
|
|
#define mpiCONSTRAINT 11 |
| 55 |
|
|
#define mpiORIENTATION 12 |
| 56 |
|
|
#define mpiBLOCK_END 13 |
| 57 |
mmeineke |
675 |
#define mpiZCONSTRAINT 14 |
| 58 |
mmeineke |
377 |
|
| 59 |
|
|
|
| 60 |
|
|
// Define the mpi datatype |
| 61 |
|
|
#ifdef __mpiBASSEVENT |
| 62 |
|
|
MPI_Datatype mpiBASSEventType; |
| 63 |
|
|
#endif |
| 64 |
|
|
|
| 65 |
|
|
#endif |
