| 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_SplitDipole; |
| 17 |
+ |
int is_Quadrupole; |
| 18 |
|
int is_Sticky; |
| 19 |
+ |
int is_StickyPower; |
| 20 |
|
int is_GayBerne; |
| 21 |
|
int is_EAM; |
| 22 |
|
int is_Shape; |
| 27 |
|
|
| 28 |
|
#ifdef __FORTRAN90 |
| 29 |
|
|
| 30 |
< |
type, public :: AtomTypeProperties |
| 31 |
< |
PRIVATE |
| 32 |
< |
SEQUENCE |
| 33 |
< |
integer :: ident |
| 34 |
< |
logical :: is_LennardJones |
| 35 |
< |
logical :: is_Electrostatic |
| 36 |
< |
logical :: is_Charge |
| 37 |
< |
logical :: is_Dipole |
| 38 |
< |
logical :: is_Sticky |
| 39 |
< |
logical :: is_GayBerne |
| 40 |
< |
logical :: is_EAM |
| 41 |
< |
logical :: is_Shape |
| 42 |
< |
logical :: is_FLARB |
| 43 |
< |
end type AtomTypeProperties |
| 30 |
> |
type :: AtomTypeProperties |
| 31 |
> |
SEQUENCE |
| 32 |
> |
integer :: ident |
| 33 |
> |
integer :: is_Directional |
| 34 |
> |
integer :: is_LennardJones |
| 35 |
> |
integer :: is_Charge |
| 36 |
> |
integer :: is_Dipole |
| 37 |
> |
integer :: is_SplitDipole |
| 38 |
> |
integer :: is_Quadrupole |
| 39 |
> |
integer :: is_Sticky |
| 40 |
> |
integer :: is_StickyPower |
| 41 |
> |
integer :: is_GayBerne |
| 42 |
> |
integer :: is_EAM |
| 43 |
> |
integer :: is_Shape |
| 44 |
> |
integer :: is_FLARB |
| 45 |
> |
end type AtomTypeProperties |
| 46 |
|
#endif |
