| 9 |
|
typedef struct{ |
| 10 |
|
double dielect; |
| 11 |
|
int SIM_uses_PBC; |
| 12 |
< |
int SIM_uses_LJ; |
| 13 |
< |
int SIM_uses_sticky; |
| 14 |
< |
int SIM_uses_charges; |
| 15 |
< |
int SIM_uses_dipoles; |
| 16 |
< |
int SIM_uses_RF; |
| 17 |
< |
int SIM_uses_GB; |
| 12 |
> |
int SIM_uses_DirectionalAtoms; |
| 13 |
> |
int SIM_uses_LennardJones; |
| 14 |
> |
int SIM_uses_Electrostatics; |
| 15 |
> |
int SIM_uses_Charges; |
| 16 |
> |
int SIM_uses_Dipoles; |
| 17 |
> |
int SIM_uses_Sticky; |
| 18 |
> |
int SIM_uses_GayBerne; |
| 19 |
|
int SIM_uses_EAM; |
| 20 |
+ |
int SIM_uses_Shapes; |
| 21 |
+ |
int SIM_uses_FLARB; |
| 22 |
+ |
int SIM_uses_RF; |
| 23 |
|
} simtype; |
| 24 |
|
#endif //__FSIMULATION |
| 25 |
|
#endif //__C |
| 33 |
|
real ( kind = dp ) :: dielect = 0.0_dp |
| 34 |
|
!! Periodic Boundry Conditions |
| 35 |
|
logical :: SIM_uses_PBC |
| 36 |
< |
logical :: SIM_uses_LJ |
| 37 |
< |
logical :: SIM_uses_sticky |
| 38 |
< |
logical :: SIM_uses_charges |
| 39 |
< |
logical :: SIM_uses_dipoles |
| 40 |
< |
logical :: SIM_uses_RF |
| 41 |
< |
logical :: SIM_uses_GB |
| 36 |
> |
logical :: SIM_uses_DirectionalAtoms |
| 37 |
> |
logical :: SIM_uses_LennardJones |
| 38 |
> |
logical :: SIM_uses_Electrostatics |
| 39 |
> |
logical :: SIM_uses_Charges |
| 40 |
> |
logical :: SIM_uses_Dipoles |
| 41 |
> |
logical :: SIM_uses_Sticky |
| 42 |
> |
logical :: SIM_uses_GayBerne |
| 43 |
|
logical :: SIM_uses_EAM |
| 44 |
+ |
logical :: SIM_uses_Shapes |
| 45 |
+ |
logical :: SIM_uses_FLARB |
| 46 |
+ |
logical :: SIM_uses_RF |
| 47 |
|
end type simtype |
| 48 |
|
#endif |
