| 11 |
|
typedef struct{ |
| 12 |
|
int SIM_uses_PBC; |
| 13 |
|
int SIM_uses_DirectionalAtoms; |
| 14 |
< |
int SIM_uses_LennardJones; |
| 15 |
< |
int SIM_uses_Electrostatics; |
| 16 |
< |
int SIM_uses_Charges; |
| 17 |
< |
int SIM_uses_Dipoles; |
| 18 |
< |
int SIM_uses_Sticky; |
| 19 |
< |
int SIM_uses_StickyPower; |
| 20 |
< |
int SIM_uses_GayBerne; |
| 21 |
< |
int SIM_uses_EAM; |
| 22 |
< |
int SIM_uses_Shapes; |
| 23 |
< |
int SIM_uses_FLARB; |
| 24 |
< |
int SIM_uses_RF; |
| 25 |
< |
int SIM_uses_SF; |
| 26 |
< |
int SIM_uses_SP; |
| 27 |
< |
int SIM_uses_SC; |
| 28 |
< |
int SIM_uses_MNM; |
| 29 |
< |
int SIM_uses_BoxDipole; |
| 14 |
> |
int SIM_uses_MetallicAtoms; |
| 15 |
|
int SIM_uses_AtomicVirial; |
| 16 |
+ |
int SIM_requires_SkipCorrection; |
| 17 |
+ |
int SIM_requires_SelfCorrection; |
| 18 |
|
} simtype; |
| 19 |
|
#endif /*__FSIMULATION*/ |
| 20 |
|
#endif /*__OPENMD_C*/ |
| 27 |
|
!! Periodic Boundry Conditions |
| 28 |
|
logical :: SIM_uses_PBC |
| 29 |
|
logical :: SIM_uses_DirectionalAtoms |
| 30 |
< |
logical :: SIM_uses_LennardJones |
| 44 |
< |
logical :: SIM_uses_Electrostatics |
| 45 |
< |
logical :: SIM_uses_Charges |
| 46 |
< |
logical :: SIM_uses_Dipoles |
| 47 |
< |
logical :: SIM_uses_Sticky |
| 48 |
< |
logical :: SIM_uses_StickyPower |
| 49 |
< |
logical :: SIM_uses_GayBerne |
| 50 |
< |
logical :: SIM_uses_EAM |
| 51 |
< |
logical :: SIM_uses_Shapes |
| 52 |
< |
logical :: SIM_uses_FLARB |
| 53 |
< |
logical :: SIM_uses_RF |
| 54 |
< |
logical :: SIM_uses_SF |
| 55 |
< |
logical :: SIM_uses_SP |
| 56 |
< |
logical :: SIM_uses_SC |
| 57 |
< |
logical :: SIM_uses_MNM |
| 58 |
< |
logical :: SIM_uses_BoxDipole |
| 30 |
> |
logical :: SIM_uses_MetallicAtoms |
| 31 |
|
logical :: SIM_uses_AtomicVirial |
| 32 |
+ |
logical :: SIM_requires_SkipCorrection |
| 33 |
+ |
logical :: SIM_requires_SelfCorrection |
| 34 |
|
end type simtype |
| 35 |
|
|
| 36 |
|
#endif |
