| 12 |
|
#define SHAPE_PAIR 128 |
| 13 |
|
#define SHAPE_LJ 256 |
| 14 |
|
#define FLARB_PAIR 512 |
| 15 |
+ |
#define SUTTONCHEN_PAIR 1024 |
| 16 |
+ |
#define MEAM_PAIR 2048 |
| 17 |
|
|
| 18 |
< |
#define POT_ARRAY_SIZE 11 |
| 18 |
> |
#define LR_POT_TYPES 4 |
| 19 |
|
|
| 20 |
< |
#define LJ_POT 1 |
| 21 |
< |
#define ELECTROSTATIC_POT 2 |
| 22 |
< |
#define STICKY_POT 3 |
| 23 |
< |
#define STICKYPOWER_POT 4 |
| 22 |
< |
#define GB_POT 5 |
| 23 |
< |
#define GB_LJ_POT 6 |
| 24 |
< |
#define EAM_POT 7 |
| 25 |
< |
#define SHAPE_POT 8 |
| 26 |
< |
#define SHAPE_LJ_POT 9 |
| 27 |
< |
#define FLARB_POT 10 |
| 28 |
< |
#define RF_POT 11 |
| 20 |
> |
#define VDW_POT 0 |
| 21 |
> |
#define ELECTROSTATIC_POT 1 |
| 22 |
> |
#define HB_POT 2 |
| 23 |
> |
#define METALLIC_POT 3 |
| 24 |
|
|
| 25 |
+ |
|
| 26 |
|
#endif |
| 27 |
|
#endif /*__C*/ |
| 28 |
|
|
| 38 |
|
INTEGER, PARAMETER:: SHAPE_PAIR = 128 |
| 39 |
|
INTEGER, PARAMETER:: SHAPE_LJ = 256 |
| 40 |
|
INTEGER, PARAMETER:: FLARB_PAIR = 512 |
| 41 |
+ |
INTEGER ,PARAMETER:: SUTTONCHEN_PAIR = 1024 |
| 42 |
+ |
INTEGER ,PARAMETER:: MEAM_PAIR = 2048 |
| 43 |
+ |
|
| 44 |
|
|
| 46 |
– |
INTEGER, PARAMETER:: POT_ARRAY_SIZE = 10 |
| 45 |
|
|
| 46 |
< |
INTEGER, PARAMETER:: LJ_POT = 1 |
| 46 |
> |
INTEGER, PARAMETER:: LR_POT_TYPES = 4 |
| 47 |
> |
!! remember fortran is shifted up by one for arrays |
| 48 |
> |
INTEGER, PARAMETER:: VDW_POT = 1 |
| 49 |
|
INTEGER, PARAMETER:: ELECTROSTATIC_POT = 2 |
| 50 |
< |
INTEGER, PARAMETER:: STICKY_POT = 3 |
| 51 |
< |
INTEGER, PARAMETER:: STICKYPOWER_POT = 4 |
| 52 |
< |
INTEGER, PARAMETER:: GAYBERNE_POT = 5 |
| 53 |
< |
INTEGER, PARAMETER:: GAYBERNE_LJ_POT = 6 |
| 54 |
< |
INTEGER, PARAMETER:: EAM_POT = 7 |
| 55 |
< |
INTEGER, PARAMETER:: SHAPE_POT = 8 |
| 56 |
< |
INTEGER, PARAMETER:: SHAPE_LJ_POT = 9 |
| 57 |
< |
INTEGER, PARAMETER:: FLARB_POT = 10 |
| 58 |
< |
INTEGER, PARAMETER:: RF_POT = 11 |
| 50 |
> |
INTEGER, PARAMETER:: HB_POT = 3 |
| 51 |
> |
INTEGER, PARAMETER:: METALLIC_POT = 4 |
| 52 |
|
|
| 60 |
– |
|
| 61 |
– |
|
| 53 |
|
#endif |
