1 |
#ifdef __C |
2 |
#ifndef __FINTERACTIONMAP |
3 |
#define __FINTERACTIONMAP |
4 |
|
5 |
#define LJ_PAIR 1 |
6 |
#define ELECTROSTATIC_PAIR 2 |
7 |
#define STICKY_PAIR 4 |
8 |
#define STICKYPOWER_PAIR 8 |
9 |
#define GB_PAIR 16 |
10 |
#define GB_LJ 32 |
11 |
#define EAM_PAIR 64 |
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 LR_POT_TYPES 4 |
19 |
|
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 |
|
29 |
#ifdef __FORTRAN90 |
30 |
|
31 |
INTEGER, PARAMETER:: LJ_PAIR = 1 |
32 |
INTEGER, PARAMETER:: ELECTROSTATIC_PAIR = 2 |
33 |
INTEGER, PARAMETER:: STICKY_PAIR = 4 |
34 |
INTEGER, PARAMETER:: STICKYPOWER_PAIR = 8 |
35 |
INTEGER, PARAMETER:: GAYBERNE_PAIR = 16 |
36 |
INTEGER, PARAMETER:: GAYBERNE_LJ = 32 |
37 |
INTEGER, PARAMETER:: EAM_PAIR = 64 |
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 |
|
45 |
|
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:: HB_POT = 3 |
51 |
INTEGER, PARAMETER:: METALLIC_POT = 4 |
52 |
|
53 |
#endif |