| 57 |
|
useInitXSstate = true; |
| 58 |
|
|
| 59 |
|
usePBC = 0; |
| 60 |
< |
useLJ = 0; |
| 61 |
< |
useSticky = 0; |
| 60 |
> |
useDirectionalAtoms = 0; |
| 61 |
> |
useLennardJones = 0; |
| 62 |
> |
useElectrostatics = 0; |
| 63 |
|
useCharges = 0; |
| 64 |
|
useDipoles = 0; |
| 65 |
< |
useReactionField = 0; |
| 66 |
< |
useGB = 0; |
| 65 |
> |
useSticky = 0; |
| 66 |
> |
useGayBerne = 0; |
| 67 |
|
useEAM = 0; |
| 68 |
+ |
useShapes = 0; |
| 69 |
+ |
useFLARB = 0; |
| 70 |
+ |
|
| 71 |
|
useSolidThermInt = 0; |
| 72 |
|
useLiquidThermInt = 0; |
| 73 |
|
|
| 437 |
|
} |
| 438 |
|
|
| 439 |
|
fInfo.SIM_uses_PBC = usePBC; |
| 440 |
< |
//fInfo.SIM_uses_LJ = 0; |
| 441 |
< |
fInfo.SIM_uses_LJ = useLJ; |
| 442 |
< |
fInfo.SIM_uses_sticky = useSticky; |
| 443 |
< |
//fInfo.SIM_uses_sticky = 0; |
| 444 |
< |
fInfo.SIM_uses_charges = useCharges; |
| 445 |
< |
fInfo.SIM_uses_dipoles = useDipoles; |
| 446 |
< |
//fInfo.SIM_uses_dipoles = 0; |
| 447 |
< |
fInfo.SIM_uses_RF = useReactionField; |
| 448 |
< |
//fInfo.SIM_uses_RF = 0; |
| 449 |
< |
fInfo.SIM_uses_GB = useGB; |
| 440 |
> |
|
| 441 |
> |
if (useSticky || useDipoles || useGayBerne || useShapes) { |
| 442 |
> |
useDirectionalAtoms = 1; |
| 443 |
> |
fInfo.SIM_uses_DirectionalAtoms = useDirectionalAtoms; |
| 444 |
> |
} |
| 445 |
> |
|
| 446 |
> |
fInfo.SIM_uses_LennardJones = useLennardJones; |
| 447 |
> |
|
| 448 |
> |
if (useCharges || useDipoles) { |
| 449 |
> |
useElectrostatics = 1; |
| 450 |
> |
fInfo.SIM_uses_Electrostatics = useElectrostatics; |
| 451 |
> |
} |
| 452 |
> |
|
| 453 |
> |
fInfo.SIM_uses_Charges = useCharges; |
| 454 |
> |
fInfo.SIM_uses_Dipoles = useDipoles; |
| 455 |
> |
fInfo.SIM_uses_Sticky = useSticky; |
| 456 |
> |
fInfo.SIM_uses_GayBerne = useGayBerne; |
| 457 |
|
fInfo.SIM_uses_EAM = useEAM; |
| 458 |
+ |
fInfo.SIM_uses_Shapes = useShapes; |
| 459 |
+ |
fInfo.SIM_uses_FLARB = useFLARB; |
| 460 |
+ |
fInfo.SIM_uses_RF = useReactionField; |
| 461 |
|
|
| 462 |
|
n_exclude = excludes->getSize(); |
| 463 |
|
excl = excludes->getFortranArray(); |
