12 |
|
#define SHAPE_PAIR 128 |
13 |
|
#define SHAPE_LJ 256 |
14 |
|
#define FLARB_PAIR 512 |
15 |
+ |
#define SC_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:: SC_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 |