17 |
|
int SIM_uses_Charges; |
18 |
|
int SIM_uses_Dipoles; |
19 |
|
int SIM_uses_Sticky; |
20 |
+ |
int SIM_uses_StickyPower; |
21 |
|
int SIM_uses_GayBerne; |
22 |
|
int SIM_uses_EAM; |
23 |
|
int SIM_uses_Shapes; |
24 |
|
int SIM_uses_FLARB; |
25 |
|
int SIM_uses_RF; |
26 |
|
} simtype; |
27 |
< |
#endif //__FSIMULATION |
28 |
< |
#endif //__C |
27 |
> |
#endif /*__FSIMULATION*/ |
28 |
> |
#endif /*__C*/ |
29 |
|
|
30 |
|
#ifdef __FORTRAN90 |
31 |
|
|
32 |
< |
type, public :: simtype |
33 |
< |
PRIVATE |
34 |
< |
SEQUENCE |
35 |
< |
!! Dielectric Constant for reaction field |
36 |
< |
real ( kind = dp ) :: dielect = 0.0_dp |
37 |
< |
!! Periodic Boundry Conditions |
38 |
< |
logical :: SIM_uses_PBC |
39 |
< |
logical :: SIM_uses_DirectionalAtoms |
40 |
< |
logical :: SIM_uses_LennardJones |
41 |
< |
logical :: SIM_uses_Electrostatics |
42 |
< |
logical :: SIM_uses_Charges |
43 |
< |
logical :: SIM_uses_Dipoles |
44 |
< |
logical :: SIM_uses_Sticky |
45 |
< |
logical :: SIM_uses_GayBerne |
46 |
< |
logical :: SIM_uses_EAM |
47 |
< |
logical :: SIM_uses_Shapes |
48 |
< |
logical :: SIM_uses_FLARB |
49 |
< |
logical :: SIM_uses_RF |
50 |
< |
end type simtype |
51 |
< |
#endif |
32 |
> |
type, public :: simtype |
33 |
> |
PRIVATE |
34 |
> |
SEQUENCE |
35 |
> |
!! Dielectric Constant for reaction field |
36 |
> |
real ( kind = dp ) :: dielect = 0.0_dp |
37 |
> |
!! Periodic Boundry Conditions |
38 |
> |
logical :: SIM_uses_PBC |
39 |
> |
logical :: SIM_uses_DirectionalAtoms |
40 |
> |
logical :: SIM_uses_LennardJones |
41 |
> |
logical :: SIM_uses_Electrostatics |
42 |
> |
logical :: SIM_uses_Charges |
43 |
> |
logical :: SIM_uses_Dipoles |
44 |
> |
logical :: SIM_uses_Sticky |
45 |
> |
logical :: SIM_uses_StickyPower |
46 |
> |
logical :: SIM_uses_GayBerne |
47 |
> |
logical :: SIM_uses_EAM |
48 |
> |
logical :: SIM_uses_Shapes |
49 |
> |
logical :: SIM_uses_FLARB |
50 |
> |
logical :: SIM_uses_RF |
51 |
> |
end type simtype |
52 |
|
|
53 |
+ |
#endif |
54 |
+ |
|