9 |
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*/ |
10 |
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typedef struct{ |
11 |
|
int ident; |
12 |
+ |
int is_Directional; |
13 |
|
int is_LennardJones; |
13 |
– |
int is_Electrostatic; |
14 |
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int is_Charge; |
15 |
|
int is_Dipole; |
16 |
+ |
int is_SplitDipole; |
17 |
+ |
int is_Quadrupole; |
18 |
|
int is_Sticky; |
19 |
+ |
int is_StickyPower; |
20 |
|
int is_GayBerne; |
21 |
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int is_EAM; |
22 |
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int is_Shape; |
23 |
|
int is_FLARB; |
24 |
+ |
int is_SC; |
25 |
+ |
int is_MEAM; |
26 |
|
} AtomTypeProperties; |
27 |
|
#endif |
28 |
|
#endif |
29 |
|
|
30 |
|
#ifdef __FORTRAN90 |
31 |
|
|
32 |
< |
type, public :: AtomTypeProperties |
33 |
< |
PRIVATE |
34 |
< |
SEQUENCE |
35 |
< |
integer :: ident |
36 |
< |
logical :: is_LennardJones |
37 |
< |
logical :: is_Electrostatic |
38 |
< |
logical :: is_Charge |
39 |
< |
logical :: is_Dipole |
40 |
< |
logical :: is_Sticky |
41 |
< |
logical :: is_GayBerne |
42 |
< |
logical :: is_EAM |
43 |
< |
logical :: is_Shape |
44 |
< |
logical :: is_FLARB |
45 |
< |
end type AtomTypeProperties |
32 |
> |
type :: AtomTypeProperties |
33 |
> |
SEQUENCE |
34 |
> |
integer :: ident |
35 |
> |
integer :: is_Directional |
36 |
> |
integer :: is_LennardJones |
37 |
> |
integer :: is_Charge |
38 |
> |
integer :: is_Dipole |
39 |
> |
integer :: is_SplitDipole |
40 |
> |
integer :: is_Quadrupole |
41 |
> |
integer :: is_Sticky |
42 |
> |
integer :: is_StickyPower |
43 |
> |
integer :: is_GayBerne |
44 |
> |
integer :: is_EAM |
45 |
> |
integer :: is_Shape |
46 |
> |
integer :: is_FLARB |
47 |
> |
integer :: is_SC |
48 |
> |
integer :: is_MEAM |
49 |
> |
end type AtomTypeProperties |
50 |
|
#endif |