9 |
|
*/ |
10 |
|
typedef struct{ |
11 |
|
int ident; |
12 |
+ |
int is_Directional; |
13 |
|
int is_LennardJones; |
13 |
– |
int is_Electrostatic; |
14 |
|
int is_Charge; |
15 |
|
int is_Dipole; |
16 |
+ |
int is_Quadrupole; |
17 |
|
int is_Sticky; |
18 |
|
int is_GayBerne; |
19 |
|
int is_EAM; |
25 |
|
|
26 |
|
#ifdef __FORTRAN90 |
27 |
|
|
28 |
< |
type, public :: AtomTypeProperties |
28 |
< |
PRIVATE |
28 |
> |
type :: AtomTypeProperties |
29 |
|
SEQUENCE |
30 |
|
integer :: ident |
31 |
+ |
logical :: is_Directional |
32 |
|
logical :: is_LennardJones |
32 |
– |
logical :: is_Electrostatic |
33 |
|
logical :: is_Charge |
34 |
|
logical :: is_Dipole |
35 |
+ |
logical :: is_Quadrupole |
36 |
|
logical :: is_Sticky |
37 |
|
logical :: is_GayBerne |
38 |
|
logical :: is_EAM |